Unnamed: 0.1
int64 0
27.1k
| Unnamed: 0
int64 0
45.2k
| material_id
stringlengths 4
10
| formation_energy_per_atom
float64 -5.15
0.08
| band_gap
float64 0
17.9
| pretty_formula
stringlengths 1
18
| e_above_hull
float64 0
0.08
| elements
stringlengths 5
40
| cif
stringlengths 689
1.73k
| spacegroup.number
int64 1
229
| spacegroup.number.conv
int64 1
229
| cif.conv
stringlengths 696
5.07k
|
|---|---|---|---|---|---|---|---|---|---|---|---|
500 | 11,297 |
mp-23185
| -0.859515 | 2.8635 |
XeF4
| 0 |
['F', 'Xe']
|
# generated using pymatgen
data_XeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98961600
_cell_length_b 5.27337600
_cell_length_c 7.27114683
_cell_angle_alpha 54.23503747
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural XeF4
_chemical_formula_sum 'Xe2 F8'
_cell_volume 186.35329678
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Xe Xe0 1 0.50000000 0.00000000 0.50000000 1
Xe Xe1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.34924300 0.42612200 0.34054400 1
F F3 1 0.84924300 0.57387800 0.15945600 1
F F4 1 0.99119500 0.04824000 0.70001900 1
F F5 1 0.49119500 0.95176000 0.79998100 1
F F6 1 0.00880500 0.95176000 0.29998100 1
F F7 1 0.50880500 0.04824000 0.20001900 1
F F8 1 0.15075700 0.42612200 0.84054400 1
F F9 1 0.65075700 0.57387800 0.65945600 1
| 14 | 14 |
# generated using pymatgen
data_XeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27337600
_cell_length_b 5.98961600
_cell_length_c 7.27114683
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.76496253
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural XeF4
_chemical_formula_sum 'Xe2 F8'
_cell_volume 186.35329666
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Xe Xe0 1 0.00000000 0.50000000 0.50000000 1.0
Xe Xe1 1 0.00000000 0.00000000 0.00000000 1.0
F F2 1 0.42612200 0.65075700 0.65945600 1.0
F F3 1 0.57387800 0.15075700 0.84054400 1.0
F F4 1 0.04824000 0.00880500 0.29998100 1.0
F F5 1 0.95176000 0.50880500 0.20001900 1.0
F F6 1 0.95176000 0.99119500 0.70001900 1.0
F F7 1 0.04824000 0.49119500 0.79998100 1.0
F F8 1 0.42612200 0.84924300 0.15945600 1.0
F F9 1 0.57387800 0.34924300 0.34054400 1.0
|
501 | 43,403 |
mp-757499
| -1.610585 | 0 |
Li2Fe3CoO8
| 0.068537 |
['Co', 'Fe', 'Li', 'O']
|
# generated using pymatgen
data_Li2Fe3CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03172543
_cell_length_b 5.90924500
_cell_length_c 5.89893908
_cell_angle_alpha 59.94219583
_cell_angle_beta 60.09641083
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Fe3CoO8
_chemical_formula_sum 'Li2 Fe3 Co1 O8'
_cell_volume 148.75957129
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Li Li1 1 0.50000000 0.00000000 0.50000000 1
Fe Fe2 1 0.00000000 0.50000000 0.00000000 1
Fe Fe3 1 0.00000000 0.50000000 0.50000000 1
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1
Co Co5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.20596200 0.75528800 0.01218100 1
O O7 1 0.20596200 0.23253000 0.01218100 1
O O8 1 0.21317900 0.73065700 0.53868500 1
O O9 1 0.21223100 0.22854600 0.54290700 1
O O10 1 0.78776900 0.77145400 0.45709300 1
O O11 1 0.78682100 0.26934300 0.46131400 1
O O12 1 0.79403800 0.76747000 0.98781900 1
O O13 1 0.79403800 0.24471200 0.98781900 1
| 12 | 12 |
# generated using pymatgen
data_Li2Fe3CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.21130572
_cell_length_b 5.90924500
_cell_length_c 6.03172543
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.16987273
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Fe3CoO8
_chemical_formula_sum 'Li4 Fe6 Co2 O16'
_cell_volume 297.51914242
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.50000000 1.0
Li Li1 1 0.25000000 0.75000000 0.50000000 1.0
Li Li2 1 0.75000000 0.75000000 0.50000000 1.0
Li Li3 1 0.75000000 0.25000000 0.50000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe5 1 0.25000000 0.25000000 0.00000000 1.0
Fe Fe6 1 0.75000000 0.25000000 0.00000000 1.0
Fe Fe7 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe8 1 0.75000000 0.75000000 0.00000000 1.0
Fe Fe9 1 0.25000000 0.75000000 0.00000000 1.0
Co Co10 1 0.00000000 0.00000000 0.00000000 1.0
Co Co11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.50609050 0.73862150 0.79403800 1.0
O O13 1 0.50609050 0.26137850 0.79403800 1.0
O O14 1 0.26934250 0.00000000 0.78682100 1.0
O O15 1 0.77145350 0.00000000 0.78776900 1.0
O O16 1 0.72854650 0.50000000 0.21223100 1.0
O O17 1 0.23065750 0.50000000 0.21317900 1.0
O O18 1 0.99390950 0.23862150 0.20596200 1.0
O O19 1 0.99390950 0.76137850 0.20596200 1.0
O O20 1 0.00609050 0.23862150 0.79403800 1.0
O O21 1 0.00609050 0.76137850 0.79403800 1.0
O O22 1 0.76934250 0.50000000 0.78682100 1.0
O O23 1 0.27145350 0.50000000 0.78776900 1.0
O O24 1 0.22854650 0.00000000 0.21223100 1.0
O O25 1 0.73065750 0.00000000 0.21317900 1.0
O O26 1 0.49390950 0.73862150 0.20596200 1.0
O O27 1 0.49390950 0.26137850 0.20596200 1.0
|
502 | 28,539 |
mp-1102752
| -0.325185 | 0 |
TmCo4B
| 0.015669 |
['B', 'Co', 'Tm']
|
# generated using pymatgen
data_TmCo4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95873300
_cell_length_b 4.95873347
_cell_length_c 6.82728900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000355
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCo4B
_chemical_formula_sum 'Tm2 Co8 B2'
_cell_volume 145.38526530
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Tm Tm1 1 0.00000000 0.00000000 0.50000000 1
Co Co2 1 0.66666700 0.33333300 0.00000000 1
Co Co3 1 0.33333300 0.66666700 0.00000000 1
Co Co4 1 0.50000000 0.50000000 0.71169500 1
Co Co5 1 0.50000000 0.00000000 0.71169500 1
Co Co6 1 0.00000000 0.50000000 0.71169500 1
Co Co7 1 0.50000000 0.50000000 0.28830500 1
Co Co8 1 0.50000000 0.00000000 0.28830500 1
Co Co9 1 0.00000000 0.50000000 0.28830500 1
B B10 1 0.66666700 0.33333300 0.50000000 1
B B11 1 0.33333300 0.66666700 0.50000000 1
| 191 | 191 |
# generated using pymatgen
data_TmCo4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95873323
_cell_length_b 4.95873323
_cell_length_c 6.82728900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCo4B
_chemical_formula_sum 'Tm2 Co8 B2'
_cell_volume 145.38527057
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.50000000 1.0
Co Co2 1 0.66666667 0.33333333 0.00000000 1.0
Co Co3 1 0.33333333 0.66666667 0.00000000 1.0
Co Co4 1 0.50000000 0.50000000 0.71169500 1.0
Co Co5 1 0.50000000 0.00000000 0.71169500 1.0
Co Co6 1 0.00000000 0.50000000 0.71169500 1.0
Co Co7 1 0.50000000 0.50000000 0.28830500 1.0
Co Co8 1 0.50000000 0.00000000 0.28830500 1.0
Co Co9 1 0.00000000 0.50000000 0.28830500 1.0
B B10 1 0.66666667 0.33333333 0.50000000 1.0
B B11 1 0.33333333 0.66666667 0.50000000 1.0
|
503 | 21,298 |
mp-22538
| -1.975071 | 2.3513 |
Li8PbO6
| 0.001054 |
['Li', 'O', 'Pb']
|
# generated using pymatgen
data_Li8PbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20022151
_cell_length_b 6.20022151
_cell_length_c 6.20022161
_cell_angle_alpha 53.77239422
_cell_angle_beta 53.77239422
_cell_angle_gamma 53.77238831
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li8PbO6
_chemical_formula_sum 'Li8 Pb1 O6'
_cell_volume 144.00484735
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.34569400 0.34569400 0.34569400 1
Li Li1 1 0.10286800 0.49008500 0.77029800 1
Li Li2 1 0.49008500 0.77029800 0.10286800 1
Li Li3 1 0.77029800 0.10286800 0.49008500 1
Li Li4 1 0.89713200 0.50991500 0.22970200 1
Li Li5 1 0.50991500 0.22970200 0.89713200 1
Li Li6 1 0.65430600 0.65430600 0.65430600 1
Li Li7 1 0.22970200 0.89713200 0.50991500 1
Pb Pb8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.90356500 0.24064900 0.60432800 1
O O10 1 0.39567200 0.09643500 0.75935100 1
O O11 1 0.09643500 0.75935100 0.39567200 1
O O12 1 0.24064900 0.60432800 0.90356500 1
O O13 1 0.60432800 0.90356500 0.24064900 1
O O14 1 0.75935100 0.39567200 0.09643500 1
| 148 | 148 |
# generated using pymatgen
data_Li8PbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60772631
_cell_length_b 5.60772631
_cell_length_c 15.86332053
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li8PbO6
_chemical_formula_sum 'Li24 Pb3 O18'
_cell_volume 432.01452559
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.32097267 1.0
Li Li1 1 0.01745233 0.31511767 0.21224967 1.0
Li Li2 1 0.68488233 0.70233467 0.21224967 1.0
Li Li3 1 0.29766533 0.98254767 0.21224967 1.0
Li Li4 1 0.64921433 0.01821567 0.12108367 1.0
Li Li5 1 0.98178433 0.63099867 0.12108367 1.0
Li Li6 1 0.33333333 0.66666667 0.01236067 1.0
Li Li7 1 0.36900133 0.35078567 0.12108367 1.0
Li Li8 1 0.00000000 0.00000000 0.65430600 1.0
Li Li9 1 0.68411900 0.64845100 0.54558300 1.0
Li Li10 1 0.35154900 0.03566800 0.54558300 1.0
Li Li11 1 0.96433200 0.31588100 0.54558300 1.0
Li Li12 1 0.31588100 0.35154900 0.45441700 1.0
Li Li13 1 0.64845100 0.96433200 0.45441700 1.0
Li Li14 1 0.00000000 0.00000000 0.34569400 1.0
Li Li15 1 0.03566800 0.68411900 0.45441700 1.0
Li Li16 1 0.66666667 0.33333333 0.98763933 1.0
Li Li17 1 0.35078567 0.98178433 0.87891633 1.0
Li Li18 1 0.01821567 0.36900133 0.87891633 1.0
Li Li19 1 0.63099867 0.64921433 0.87891633 1.0
Li Li20 1 0.98254767 0.68488233 0.78775033 1.0
Li Li21 1 0.31511767 0.29766533 0.78775033 1.0
Li Li22 1 0.66666667 0.33333333 0.67902733 1.0
Li Li23 1 0.70233467 0.01745233 0.78775033 1.0
Pb Pb24 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb25 1 0.66666667 0.33333333 0.33333333 1.0
Pb Pb26 1 0.33333333 0.66666667 0.66666667 1.0
O O27 1 0.31185267 0.98738433 0.08381933 1.0
O O28 1 0.99113500 0.64518600 0.24951400 1.0
O O29 1 0.35481400 0.34594900 0.24951400 1.0
O O30 1 0.01261567 0.32446833 0.08381933 1.0
O O31 1 0.67553167 0.68814733 0.08381933 1.0
O O32 1 0.65405100 0.00886500 0.24951400 1.0
O O33 1 0.97851933 0.32071767 0.41715267 1.0
O O34 1 0.65780167 0.97851933 0.58284733 1.0
O O35 1 0.02148067 0.67928233 0.58284733 1.0
O O36 1 0.67928233 0.65780167 0.41715267 1.0
O O37 1 0.34219833 0.02148067 0.41715267 1.0
O O38 1 0.32071767 0.34219833 0.58284733 1.0
O O39 1 0.64518600 0.65405100 0.75048600 1.0
O O40 1 0.32446833 0.31185267 0.91618067 1.0
O O41 1 0.68814733 0.01261567 0.91618067 1.0
O O42 1 0.34594900 0.99113500 0.75048600 1.0
O O43 1 0.00886500 0.35481400 0.75048600 1.0
O O44 1 0.98738433 0.67553167 0.91618067 1.0
|
504 | 6,743 |
mp-13396
| -0.411825 | 0 |
LiIn2Rh
| 0 |
['Li', 'In', 'Rh']
|
# generated using pymatgen
data_LiIn2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62075614
_cell_length_b 4.62075614
_cell_length_c 4.62075614
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn2Rh
_chemical_formula_sum 'Li1 In2 Rh1'
_cell_volume 69.76283960
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.25000000 0.25000000 0.25000000 1
In In2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 |
# generated using pymatgen
data_LiIn2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53473600
_cell_length_b 6.53473600
_cell_length_c 6.53473600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn2Rh
_chemical_formula_sum 'Li4 In8 Rh4'
_cell_volume 279.05135862
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
In In4 1 0.75000000 0.25000000 0.75000000 1.0
In In5 1 0.75000000 0.25000000 0.25000000 1.0
In In6 1 0.75000000 0.75000000 0.25000000 1.0
In In7 1 0.75000000 0.75000000 0.75000000 1.0
In In8 1 0.25000000 0.25000000 0.25000000 1.0
In In9 1 0.25000000 0.25000000 0.75000000 1.0
In In10 1 0.25000000 0.75000000 0.75000000 1.0
In In11 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.00000000 0.50000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.00000000 0.00000000 1.0
|
505 | 6,402 |
mp-768241
| -3.055003 | 3.8606 |
Dy2Ge2O7
| 0 |
['Dy', 'Ge', 'O']
|
# generated using pymatgen
data_Dy2Ge2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80222116
_cell_length_b 5.80222116
_cell_length_c 5.01305192
_cell_angle_alpha 82.57376916
_cell_angle_beta 82.57376916
_cell_angle_gamma 105.29140804
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Ge2O7
_chemical_formula_sum 'Dy2 Ge2 O7'
_cell_volume 159.05680668
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.30241900 0.69758100 0.00000000 1
Dy Dy1 1 0.68982100 0.31017900 0.00000000 1
Ge Ge2 1 0.76547000 0.77601800 0.40881600 1
Ge Ge3 1 0.22398200 0.23453000 0.59118400 1
O O4 1 0.91501500 0.60869900 0.21232300 1
O O5 1 0.59453500 0.92137600 0.21236200 1
O O6 1 0.59778300 0.60447100 0.72394700 1
O O7 1 0.98470400 0.01529600 0.50000000 1
O O8 1 0.39552900 0.40221700 0.27605300 1
O O9 1 0.07862400 0.40546500 0.78763800 1
O O10 1 0.39130100 0.08498500 0.78767700 1
| 5 | 5 |
# generated using pymatgen
data_Dy2Ge2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04090200
_cell_length_b 9.22435800
_cell_length_c 5.01305192
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.29952756
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Ge2O7
_chemical_formula_sum 'Dy4 Ge4 O14'
_cell_volume 318.11361343
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.19758100 0.00000000 1.0
Dy Dy1 1 0.50000000 0.81017900 0.00000000 1.0
Dy Dy2 1 0.00000000 0.69758100 0.00000000 1.0
Dy Dy3 1 0.00000000 0.31017900 0.00000000 1.0
Ge Ge4 1 0.22925600 0.00527400 0.40881600 1.0
Ge Ge5 1 0.77074400 0.00527400 0.59118400 1.0
Ge Ge6 1 0.72925600 0.50527400 0.40881600 1.0
Ge Ge7 1 0.27074400 0.50527400 0.59118400 1.0
O O8 1 0.23814300 0.84684200 0.21232300 1.0
O O9 1 0.24204450 0.16342050 0.21236200 1.0
O O10 1 0.39887300 0.00334400 0.72394700 1.0
O O11 1 0.50000000 0.51529600 0.50000000 1.0
O O12 1 0.60112700 0.00334400 0.27605300 1.0
O O13 1 0.75795550 0.16342050 0.78763800 1.0
O O14 1 0.76185700 0.84684200 0.78767700 1.0
O O15 1 0.73814300 0.34684200 0.21232300 1.0
O O16 1 0.74204450 0.66342050 0.21236200 1.0
O O17 1 0.89887300 0.50334400 0.72394700 1.0
O O18 1 0.00000000 0.01529600 0.50000000 1.0
O O19 1 0.10112700 0.50334400 0.27605300 1.0
O O20 1 0.25795550 0.66342050 0.78763800 1.0
O O21 1 0.26185700 0.34684200 0.78767700 1.0
|
506 | 35,015 |
mp-1040464
| -1.619336 | 0 |
NaOsO3
| 0.035055 |
['Na', 'O', 'Os']
|
# generated using pymatgen
data_NaOsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87667400
_cell_length_b 3.87667400
_cell_length_c 3.87667400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaOsO3
_chemical_formula_sum 'Na1 Os1 O3'
_cell_volume 58.26098792
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Os Os1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.50000000 0.00000000 0.00000000 1
O O3 1 0.00000000 0.50000000 0.00000000 1
O O4 1 0.00000000 0.00000000 0.50000000 1
| 221 | 221 |
# generated using pymatgen
data_NaOsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87667400
_cell_length_b 3.87667400
_cell_length_c 3.87667400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaOsO3
_chemical_formula_sum 'Na1 Os1 O3'
_cell_volume 58.26098792
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1.0
Os Os1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.50000000 0.00000000 0.00000000 1.0
O O3 1 0.00000000 0.50000000 0.00000000 1.0
O O4 1 0.00000000 0.00000000 0.50000000 1.0
|
507 | 28,951 |
mp-862909
| -0.559447 | 0 |
PmGeAu2
| 0.016169 |
['Au', 'Ge', 'Pm']
|
# generated using pymatgen
data_PmGeAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97020690
_cell_length_b 4.97020690
_cell_length_c 4.97020690
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmGeAu2
_chemical_formula_sum 'Pm1 Ge1 Au2'
_cell_volume 86.81772573
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 |
# generated using pymatgen
data_PmGeAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02893401
_cell_length_b 7.02893401
_cell_length_c 7.02893401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmGeAu2
_chemical_formula_sum 'Pm4 Ge4 Au8'
_cell_volume 347.27090378
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge4 1 0.00000000 0.50000000 0.00000000 1.0
Ge Ge5 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
508 | 17,727 |
mp-1358
| -0.828326 | 0 |
DyIr2
| 0 |
['Dy', 'Ir']
|
# generated using pymatgen
data_DyIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36169657
_cell_length_b 5.36169657
_cell_length_c 5.36169657
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyIr2
_chemical_formula_sum 'Dy2 Ir4'
_cell_volume 108.99126647
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.75000000 0.75000000 1
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1
Ir Ir2 1 0.12500000 0.62500000 0.12500000 1
Ir Ir3 1 0.12500000 0.12500000 0.62500000 1
Ir Ir4 1 0.62500000 0.12500000 0.12500000 1
Ir Ir5 1 0.12500000 0.12500000 0.12500000 1
| 227 | 227 |
# generated using pymatgen
data_DyIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58258401
_cell_length_b 7.58258401
_cell_length_c 7.58258401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyIr2
_chemical_formula_sum 'Dy8 Ir16'
_cell_volume 435.96506701
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.25000000 0.25000000 0.25000000 1.0
Dy Dy1 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy2 1 0.25000000 0.75000000 0.75000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy4 1 0.75000000 0.25000000 0.75000000 1.0
Dy Dy5 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy6 1 0.75000000 0.75000000 0.25000000 1.0
Dy Dy7 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir8 1 0.37500000 0.37500000 0.62500000 1.0
Ir Ir9 1 0.12500000 0.37500000 0.87500000 1.0
Ir Ir10 1 0.37500000 0.12500000 0.87500000 1.0
Ir Ir11 1 0.12500000 0.12500000 0.62500000 1.0
Ir Ir12 1 0.37500000 0.87500000 0.12500000 1.0
Ir Ir13 1 0.12500000 0.87500000 0.37500000 1.0
Ir Ir14 1 0.37500000 0.62500000 0.37500000 1.0
Ir Ir15 1 0.12500000 0.62500000 0.12500000 1.0
Ir Ir16 1 0.87500000 0.37500000 0.12500000 1.0
Ir Ir17 1 0.62500000 0.37500000 0.37500000 1.0
Ir Ir18 1 0.87500000 0.12500000 0.37500000 1.0
Ir Ir19 1 0.62500000 0.12500000 0.12500000 1.0
Ir Ir20 1 0.87500000 0.87500000 0.62500000 1.0
Ir Ir21 1 0.62500000 0.87500000 0.87500000 1.0
Ir Ir22 1 0.87500000 0.62500000 0.87500000 1.0
Ir Ir23 1 0.62500000 0.62500000 0.62500000 1.0
|
509 | 38,199 |
mp-1220450
| 0.046508 | 0 |
Nd(CrFe5)2
| 0.046508 |
['Cr', 'Fe', 'Nd']
|
# generated using pymatgen
data_Nd(CrFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68932500
_cell_length_b 6.44559494
_cell_length_c 6.44559494
_cell_angle_alpha 97.25195169
_cell_angle_beta 111.33140908
_cell_angle_gamma 68.66859092
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(CrFe5)2
_chemical_formula_sum 'Nd1 Cr2 Fe10'
_cell_volume 169.03781606
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Cr Cr1 1 0.00000000 0.36812300 0.36812300 1
Cr Cr2 1 0.00000000 0.63187700 0.63187700 1
Fe Fe3 1 0.72975100 0.77024900 0.22975100 1
Fe Fe4 1 0.27024900 0.22975100 0.77024900 1
Fe Fe5 1 0.50000000 0.76900300 0.76900300 1
Fe Fe6 1 0.50000000 0.23099700 0.23099700 1
Fe Fe7 1 0.50000000 0.00000000 0.50000000 1
Fe Fe8 1 0.00000000 0.00000000 0.50000000 1
Fe Fe9 1 0.50000000 0.50000000 0.00000000 1
Fe Fe10 1 0.00000000 0.50000000 0.00000000 1
Fe Fe11 1 0.63938100 0.36061900 0.63938100 1
Fe Fe12 1 0.36061900 0.63938100 0.36061900 1
| 71 | 71 |
# generated using pymatgen
data_Nd(CrFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68932500
_cell_length_b 8.46111600
_cell_length_c 8.52071200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(CrFe5)2
_chemical_formula_sum 'Nd2 Cr4 Fe20'
_cell_volume 338.07563209
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr2 1 0.00000000 0.00000000 0.36812300 1.0
Cr Cr3 1 0.00000000 0.00000000 0.63187700 1.0
Cr Cr4 1 0.50000000 0.50000000 0.86812300 1.0
Cr Cr5 1 0.50000000 0.50000000 0.13187700 1.0
Fe Fe6 1 0.00000000 0.27024900 0.50000000 1.0
Fe Fe7 1 0.00000000 0.72975100 0.50000000 1.0
Fe Fe8 1 0.50000000 0.00000000 0.76900300 1.0
Fe Fe9 1 0.50000000 0.00000000 0.23099700 1.0
Fe Fe10 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe11 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe12 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe13 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe14 1 0.50000000 0.86061900 0.50000000 1.0
Fe Fe15 1 0.50000000 0.13938100 0.50000000 1.0
Fe Fe16 1 0.50000000 0.77024900 0.00000000 1.0
Fe Fe17 1 0.50000000 0.22975100 0.00000000 1.0
Fe Fe18 1 0.00000000 0.50000000 0.26900300 1.0
Fe Fe19 1 0.00000000 0.50000000 0.73099700 1.0
Fe Fe20 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe21 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe22 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe23 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe24 1 0.00000000 0.36061900 0.00000000 1.0
Fe Fe25 1 0.00000000 0.63938100 0.00000000 1.0
|
510 | 8,664 |
mp-1207861
| -1.862181 | 2.249 |
VCd2BiO6
| 0 |
['Bi', 'Cd', 'O', 'V']
|
# generated using pymatgen
data_VCd2BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28411298
_cell_length_b 7.28411298
_cell_length_c 5.73933200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.70621644
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCd2BiO6
_chemical_formula_sum 'V2 Cd4 Bi2 O12'
_cell_volume 294.54322591
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.83557800 0.16442200 0.48108000 1
V V1 1 0.16442200 0.83557800 0.98108000 1
Cd Cd2 1 0.09235500 0.32003600 0.98274300 1
Cd Cd3 1 0.90764500 0.67996400 0.48274300 1
Cd Cd4 1 0.32003600 0.09235500 0.48274300 1
Cd Cd5 1 0.67996400 0.90764500 0.98274300 1
Bi Bi6 1 0.59485700 0.40514300 0.97692100 1
Bi Bi7 1 0.40514300 0.59485700 0.47692100 1
O O8 1 0.93828200 0.37895200 0.62429300 1
O O9 1 0.06171800 0.62104800 0.12429300 1
O O10 1 0.37895200 0.93828200 0.12429300 1
O O11 1 0.62104800 0.06171800 0.62429300 1
O O12 1 0.34345800 0.34760900 0.72827600 1
O O13 1 0.65654200 0.65239100 0.22827600 1
O O14 1 0.34760900 0.34345800 0.22827600 1
O O15 1 0.65239100 0.65654200 0.72827600 1
O O16 1 0.79363300 0.20636700 0.18420400 1
O O17 1 0.20636700 0.79363300 0.68420400 1
O O18 1 0.98483400 0.01516600 0.47716900 1
O O19 1 0.01516600 0.98483400 0.97716900 1
| 36 | 36 |
# generated using pymatgen
data_VCd2BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89817600
_cell_length_b 11.53497600
_cell_length_c 5.73933200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCd2BiO6
_chemical_formula_sum 'V4 Cd8 Bi4 O24'
_cell_volume 589.08645230
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.33557800 0.51892000 1.0
V V1 1 0.50000000 0.66442200 0.01892000 1.0
V V2 1 0.00000000 0.83557800 0.51892000 1.0
V V3 1 0.00000000 0.16442200 0.01892000 1.0
Cd Cd4 1 0.20619550 0.88615950 0.01725700 1.0
Cd Cd5 1 0.79380450 0.11384050 0.51725700 1.0
Cd Cd6 1 0.20619550 0.11384050 0.51725700 1.0
Cd Cd7 1 0.79380450 0.88615950 0.01725700 1.0
Cd Cd8 1 0.70619550 0.38615950 0.01725700 1.0
Cd Cd9 1 0.29380450 0.61384050 0.51725700 1.0
Cd Cd10 1 0.70619550 0.61384050 0.51725700 1.0
Cd Cd11 1 0.29380450 0.38615950 0.01725700 1.0
Bi Bi12 1 0.50000000 0.09485700 0.02307900 1.0
Bi Bi13 1 0.50000000 0.90514300 0.52307900 1.0
Bi Bi14 1 0.00000000 0.59485700 0.02307900 1.0
Bi Bi15 1 0.00000000 0.40514300 0.52307900 1.0
O O16 1 0.65861700 0.27966500 0.37570700 1.0
O O17 1 0.34138300 0.72033500 0.87570700 1.0
O O18 1 0.65861700 0.72033500 0.87570700 1.0
O O19 1 0.34138300 0.27966500 0.37570700 1.0
O O20 1 0.34553350 0.99792450 0.27172400 1.0
O O21 1 0.65446650 0.00207550 0.77172400 1.0
O O22 1 0.34553350 0.00207550 0.77172400 1.0
O O23 1 0.65446650 0.99792450 0.27172400 1.0
O O24 1 0.50000000 0.29363300 0.81579600 1.0
O O25 1 0.50000000 0.70636700 0.31579600 1.0
O O26 1 0.50000000 0.48483400 0.52283100 1.0
O O27 1 0.50000000 0.51516600 0.02283100 1.0
O O28 1 0.15861700 0.77966500 0.37570700 1.0
O O29 1 0.84138300 0.22033500 0.87570700 1.0
O O30 1 0.15861700 0.22033500 0.87570700 1.0
O O31 1 0.84138300 0.77966500 0.37570700 1.0
O O32 1 0.84553350 0.49792450 0.27172400 1.0
O O33 1 0.15446650 0.50207550 0.77172400 1.0
O O34 1 0.84553350 0.50207550 0.77172400 1.0
O O35 1 0.15446650 0.49792450 0.27172400 1.0
O O36 1 0.00000000 0.79363300 0.81579600 1.0
O O37 1 0.00000000 0.20636700 0.31579600 1.0
O O38 1 0.00000000 0.98483400 0.52283100 1.0
O O39 1 0.00000000 0.01516600 0.02283100 1.0
|
511 | 26,479 |
mp-977244
| -1.439021 | 0 |
NaTi5Se8
| 0.009991 |
['Na', 'Se', 'Ti']
|
# generated using pymatgen
data_NaTi5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56069283
_cell_length_b 9.56069283
_cell_length_c 9.14997666
_cell_angle_alpha 75.06358897
_cell_angle_beta 75.06358897
_cell_angle_gamma 21.62714734
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTi5Se8
_chemical_formula_sum 'Na1 Ti5 Se8'
_cell_volume 297.45482785
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
Ti Ti2 1 0.34992100 0.34992100 0.99182900 1
Ti Ti3 1 0.29035200 0.29035200 0.34985200 1
Ti Ti4 1 0.70964800 0.70964800 0.65014800 1
Ti Ti5 1 0.65007900 0.65007900 0.00817100 1
Se Se6 1 0.42637500 0.42637500 0.17745700 1
Se Se7 1 0.91714600 0.91714600 0.80945100 1
Se Se8 1 0.84078500 0.84078500 0.49797400 1
Se Se9 1 0.75814100 0.75814100 0.15976300 1
Se Se10 1 0.24185900 0.24185900 0.84023700 1
Se Se11 1 0.15921500 0.15921500 0.50202600 1
Se Se12 1 0.08285400 0.08285400 0.19054900 1
Se Se13 1 0.57362500 0.57362500 0.82254300 1
| 12 | 12 |
# generated using pymatgen
data_NaTi5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.78184399
_cell_length_b 3.58744000
_cell_length_c 9.14997666
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.21290110
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTi5Se8
_chemical_formula_sum 'Na2 Ti10 Se16'
_cell_volume 594.90965518
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.50000000 0.50000000 1.0
Na Na1 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti3 1 0.65007900 0.00000000 0.99182900 1.0
Ti Ti4 1 0.70964800 0.00000000 0.34985200 1.0
Ti Ti5 1 0.79035200 0.50000000 0.65014800 1.0
Ti Ti6 1 0.84992100 0.50000000 0.00817100 1.0
Ti Ti7 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti8 1 0.15007900 0.50000000 0.99182900 1.0
Ti Ti9 1 0.20964800 0.50000000 0.34985200 1.0
Ti Ti10 1 0.29035200 0.00000000 0.65014800 1.0
Ti Ti11 1 0.34992100 0.00000000 0.00817100 1.0
Se Se12 1 0.57362500 0.00000000 0.17745700 1.0
Se Se13 1 0.58285400 0.50000000 0.80945100 1.0
Se Se14 1 0.65921500 0.50000000 0.49797400 1.0
Se Se15 1 0.74185900 0.50000000 0.15976300 1.0
Se Se16 1 0.75814100 0.00000000 0.84023700 1.0
Se Se17 1 0.84078500 0.00000000 0.50202600 1.0
Se Se18 1 0.91714600 0.00000000 0.19054900 1.0
Se Se19 1 0.92637500 0.50000000 0.82254300 1.0
Se Se20 1 0.07362500 0.50000000 0.17745700 1.0
Se Se21 1 0.08285400 0.00000000 0.80945100 1.0
Se Se22 1 0.15921500 0.00000000 0.49797400 1.0
Se Se23 1 0.24185900 0.00000000 0.15976300 1.0
Se Se24 1 0.25814100 0.50000000 0.84023700 1.0
Se Se25 1 0.34078500 0.50000000 0.50202600 1.0
Se Se26 1 0.41714600 0.50000000 0.19054900 1.0
Se Se27 1 0.42637500 0.00000000 0.82254300 1.0
|
512 | 17,590 |
mp-11091
| -0.895289 | 0 |
NdMgPt
| 0 |
['Nd', 'Mg', 'Pt']
|
# generated using pymatgen
data_NdMgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57686872
_cell_length_b 7.57686872
_cell_length_c 4.14470800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000628
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMgPt
_chemical_formula_sum 'Nd3 Mg3 Pt3'
_cell_volume 206.06492180
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.41128400 0.41128400 0.00000000 1
Nd Nd1 1 0.58871600 0.00000000 0.00000000 1
Nd Nd2 1 0.00000000 0.58871600 0.00000000 1
Mg Mg3 1 0.00000000 0.24089900 0.50000000 1
Mg Mg4 1 0.75910100 0.75910100 0.50000000 1
Mg Mg5 1 0.24089900 0.00000000 0.50000000 1
Pt Pt6 1 0.66666700 0.33333300 0.50000000 1
Pt Pt7 1 0.00000000 0.00000000 0.00000000 1
Pt Pt8 1 0.33333300 0.66666700 0.50000000 1
| 189 | 189 |
# generated using pymatgen
data_NdMgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57686872
_cell_length_b 7.57686872
_cell_length_c 4.14470800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMgPt
_chemical_formula_sum 'Nd3 Mg3 Pt3'
_cell_volume 206.06493487
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.41128400 0.41128400 0.00000000 1.0
Nd Nd1 1 0.58871600 0.00000000 0.00000000 1.0
Nd Nd2 1 0.00000000 0.58871600 0.00000000 1.0
Mg Mg3 1 0.00000000 0.24089900 0.50000000 1.0
Mg Mg4 1 0.75910100 0.75910100 0.50000000 1.0
Mg Mg5 1 0.24089900 0.00000000 0.50000000 1.0
Pt Pt6 1 0.66666667 0.33333333 0.50000000 1.0
Pt Pt7 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt8 1 0.33333333 0.66666667 0.50000000 1.0
|
513 | 568 |
mp-1206288
| -0.463902 | 0 |
NpSi2Ni
| 0 |
['Ni', 'Np', 'Si']
|
# generated using pymatgen
data_NpSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01231700
_cell_length_b 4.00354900
_cell_length_c 8.32552287
_cell_angle_alpha 103.91240661
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpSi2Ni
_chemical_formula_sum 'Np2 Si4 Ni2'
_cell_volume 129.81384818
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.25000000 0.39644800 0.79289700 1
Np Np1 1 0.75000000 0.60355200 0.20710300 1
Si Si2 1 0.25000000 0.04012900 0.08025700 1
Si Si3 1 0.75000000 0.95987100 0.91974300 1
Si Si4 1 0.25000000 0.74947400 0.49894900 1
Si Si5 1 0.75000000 0.25052600 0.50105100 1
Ni Ni6 1 0.25000000 0.17978600 0.35957200 1
Ni Ni7 1 0.75000000 0.82021400 0.64042800 1
| 63 | 63 |
# generated using pymatgen
data_NpSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00354900
_cell_length_b 16.16257800
_cell_length_c 4.01231700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpSi2Ni
_chemical_formula_sum 'Np4 Si8 Ni4'
_cell_volume 259.62769638
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.60355100 0.25000000 1.0
Np Np1 1 0.50000000 0.89644900 0.75000000 1.0
Np Np2 1 0.50000000 0.10355100 0.25000000 1.0
Np Np3 1 0.00000000 0.39644900 0.75000000 1.0
Si Si4 1 0.00000000 0.95987100 0.25000000 1.0
Si Si5 1 0.50000000 0.54012900 0.75000000 1.0
Si Si6 1 0.50000000 0.75052500 0.25000000 1.0
Si Si7 1 0.00000000 0.74947500 0.75000000 1.0
Si Si8 1 0.50000000 0.45987100 0.25000000 1.0
Si Si9 1 0.00000000 0.04012900 0.75000000 1.0
Si Si10 1 0.00000000 0.25052500 0.25000000 1.0
Si Si11 1 0.50000000 0.24947500 0.75000000 1.0
Ni Ni12 1 0.00000000 0.82021350 0.25000000 1.0
Ni Ni13 1 0.50000000 0.67978650 0.75000000 1.0
Ni Ni14 1 0.50000000 0.32021350 0.25000000 1.0
Ni Ni15 1 0.00000000 0.17978650 0.75000000 1.0
|
514 | 2,497 |
mp-998786
| -1.696344 | 0 |
TlPdF3
| 0 |
['F', 'Pd', 'Tl']
|
# generated using pymatgen
data_TlPdF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35126300
_cell_length_b 4.35126300
_cell_length_c 4.35126300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlPdF3
_chemical_formula_sum 'Tl1 Pd1 F3'
_cell_volume 82.38459317
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.00000000 0.50000000 0.50000000 1
F F3 1 0.50000000 0.50000000 0.00000000 1
F F4 1 0.50000000 0.00000000 0.50000000 1
| 221 | 221 |
# generated using pymatgen
data_TlPdF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35126300
_cell_length_b 4.35126300
_cell_length_c 4.35126300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlPdF3
_chemical_formula_sum 'Tl1 Pd1 F3'
_cell_volume 82.38459317
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd1 1 0.50000000 0.50000000 0.50000000 1.0
F F2 1 0.00000000 0.50000000 0.50000000 1.0
F F3 1 0.50000000 0.50000000 0.00000000 1.0
F F4 1 0.50000000 0.00000000 0.50000000 1.0
|
515 | 27,664 |
mp-1209159
| -2.590246 | 4.1864 |
RbSc(WO4)2
| 0.013407 |
['O', 'Rb', 'Sc', 'W']
|
# generated using pymatgen
data_RbSc(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93645849
_cell_length_b 5.93645849
_cell_length_c 7.84007600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000544
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSc(WO4)2
_chemical_formula_sum 'Rb1 Sc1 W2 O8'
_cell_volume 239.27964244
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1
W W2 1 0.33333300 0.66666700 0.26791900 1
W W3 1 0.66666700 0.33333300 0.73208100 1
O O4 1 0.16411600 0.83588400 0.33923600 1
O O5 1 0.83588400 0.16411600 0.66076400 1
O O6 1 0.16411600 0.32823200 0.33923600 1
O O7 1 0.83588400 0.67176800 0.66076400 1
O O8 1 0.67176800 0.83588400 0.33923600 1
O O9 1 0.32823200 0.16411600 0.66076400 1
O O10 1 0.33333300 0.66666700 0.04150700 1
O O11 1 0.66666700 0.33333300 0.95849300 1
| 164 | 164 |
# generated using pymatgen
data_RbSc(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93645849
_cell_length_b 5.93645849
_cell_length_c 7.84007600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSc(WO4)2
_chemical_formula_sum 'Rb1 Sc1 W2 O8'
_cell_volume 239.27965572
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1.0
W W2 1 0.33333333 0.66666667 0.26791900 1.0
W W3 1 0.66666667 0.33333333 0.73208100 1.0
O O4 1 0.16411600 0.83588400 0.33923600 1.0
O O5 1 0.83588400 0.16411600 0.66076400 1.0
O O6 1 0.16411600 0.32823200 0.33923600 1.0
O O7 1 0.83588400 0.67176800 0.66076400 1.0
O O8 1 0.67176800 0.83588400 0.33923600 1.0
O O9 1 0.32823200 0.16411600 0.66076400 1.0
O O10 1 0.33333333 0.66666667 0.04150700 1.0
O O11 1 0.66666667 0.33333333 0.95849300 1.0
|
516 | 9,893 |
mp-636368
| -0.23825 | 0.575 |
Ga3Fe
| 0 |
['Ga', 'Fe']
|
# generated using pymatgen
data_Ga3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26719800
_cell_length_b 6.26719800
_cell_length_c 6.58098200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga3Fe
_chemical_formula_sum 'Ga12 Fe4'
_cell_volume 258.48630245
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.84423700 0.15576300 0.76297500 1
Ga Ga1 1 0.65576300 0.65576300 0.73702500 1
Ga Ga2 1 0.15576300 0.84423700 0.23702500 1
Ga Ga3 1 0.15576300 0.84423700 0.76297500 1
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1
Ga Ga5 1 0.34423700 0.34423700 0.26297500 1
Ga Ga6 1 0.50000000 0.00000000 0.50000000 1
Ga Ga7 1 0.65576300 0.65576300 0.26297500 1
Ga Ga8 1 0.84423700 0.15576300 0.23702500 1
Ga Ga9 1 0.34423700 0.34423700 0.73702500 1
Ga Ga10 1 0.00000000 0.50000000 0.50000000 1
Ga Ga11 1 0.50000000 0.00000000 0.00000000 1
Fe Fe12 1 0.34365200 0.65634800 0.50000000 1
Fe Fe13 1 0.65634800 0.34365200 0.50000000 1
Fe Fe14 1 0.84365200 0.84365200 0.00000000 1
Fe Fe15 1 0.15634800 0.15634800 0.00000000 1
| 136 | 136 |
# generated using pymatgen
data_Ga3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26719800
_cell_length_b 6.26719800
_cell_length_c 6.58098200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga3Fe
_chemical_formula_sum 'Ga12 Fe4'
_cell_volume 258.48630245
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.84423700 0.15576300 0.76297500 1.0
Ga Ga1 1 0.65576300 0.65576300 0.73702500 1.0
Ga Ga2 1 0.15576300 0.84423700 0.23702500 1.0
Ga Ga3 1 0.15576300 0.84423700 0.76297500 1.0
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.34423700 0.34423700 0.26297500 1.0
Ga Ga6 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga7 1 0.65576300 0.65576300 0.26297500 1.0
Ga Ga8 1 0.84423700 0.15576300 0.23702500 1.0
Ga Ga9 1 0.34423700 0.34423700 0.73702500 1.0
Ga Ga10 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga11 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe12 1 0.34365200 0.65634800 0.50000000 1.0
Fe Fe13 1 0.65634800 0.34365200 0.50000000 1.0
Fe Fe14 1 0.84365200 0.84365200 0.00000000 1.0
Fe Fe15 1 0.15634800 0.15634800 0.00000000 1.0
|
517 | 33,246 |
mp-1226586
| -0.400504 | 0 |
Co2Ni2Te5
| 0.028571 |
['Co', 'Ni', 'Te']
|
# generated using pymatgen
data_Co2Ni2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63095900
_cell_length_b 6.63777011
_cell_length_c 9.43766429
_cell_angle_alpha 77.85182727
_cell_angle_beta 77.81577910
_cell_angle_gamma 61.41310937
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2Ni2Te5
_chemical_formula_sum 'Co4 Ni4 Te10'
_cell_volume 353.62944056
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.39693600 0.40390400 0.19387900 1
Co Co1 1 0.80805500 0.79989600 0.39882200 1
Co Co2 1 0.19194500 0.20010400 0.60117800 1
Co Co3 1 0.60306400 0.59609600 0.80612100 1
Ni Ni4 1 0.80464900 0.81389500 0.89714100 1
Ni Ni5 1 0.19535100 0.18610500 0.10285900 1
Ni Ni6 1 0.59388200 0.60143800 0.30684800 1
Ni Ni7 1 0.40611800 0.39856200 0.69315200 1
Te Te8 1 0.56127500 0.22612900 0.44598600 1
Te Te9 1 0.96266500 0.62863300 0.64681400 1
Te Te10 1 0.36587500 0.02954200 0.84967400 1
Te Te11 1 0.76432100 0.43739800 0.05236200 1
Te Te12 1 0.16503500 0.82613800 0.25181600 1
Te Te13 1 0.03733500 0.37136700 0.35318600 1
Te Te14 1 0.43872500 0.77387100 0.55401400 1
Te Te15 1 0.83496500 0.17386200 0.74818400 1
Te Te16 1 0.23567900 0.56260200 0.94763800 1
Te Te17 1 0.63412500 0.97045800 0.15032600 1
| 2 | 2 |
# generated using pymatgen
data_Co2Ni2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63095900
_cell_length_b 6.63777011
_cell_length_c 9.43766429
_cell_angle_alpha 77.85182727
_cell_angle_beta 77.81577910
_cell_angle_gamma 61.41310937
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2Ni2Te5
_chemical_formula_sum 'Co4 Ni4 Te10'
_cell_volume 353.62944092
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.39693600 0.40390400 0.19387900 1.0
Co Co1 1 0.80805500 0.79989600 0.39882200 1.0
Co Co2 1 0.19194500 0.20010400 0.60117800 1.0
Co Co3 1 0.60306400 0.59609600 0.80612100 1.0
Ni Ni4 1 0.80464900 0.81389500 0.89714100 1.0
Ni Ni5 1 0.19535100 0.18610500 0.10285900 1.0
Ni Ni6 1 0.59388200 0.60143800 0.30684800 1.0
Ni Ni7 1 0.40611800 0.39856200 0.69315200 1.0
Te Te8 1 0.56127500 0.22612900 0.44598600 1.0
Te Te9 1 0.96266500 0.62863300 0.64681400 1.0
Te Te10 1 0.36587500 0.02954200 0.84967400 1.0
Te Te11 1 0.76432100 0.43739800 0.05236200 1.0
Te Te12 1 0.16503500 0.82613800 0.25181600 1.0
Te Te13 1 0.03733500 0.37136700 0.35318600 1.0
Te Te14 1 0.43872500 0.77387100 0.55401400 1.0
Te Te15 1 0.83496500 0.17386200 0.74818400 1.0
Te Te16 1 0.23567900 0.56260200 0.94763800 1.0
Te Te17 1 0.63412500 0.97045800 0.15032600 1.0
|
518 | 2,732 |
mp-15779
| -0.469422 | 0 |
Mg2SiNi3
| 0 |
['Mg', 'Si', 'Ni']
|
# generated using pymatgen
data_Mg2SiNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66977069
_cell_length_b 4.66977069
_cell_length_c 4.66977146
_cell_angle_alpha 64.76668358
_cell_angle_beta 64.76668358
_cell_angle_gamma 64.76668891
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2SiNi3
_chemical_formula_sum 'Mg2 Si1 Ni3'
_cell_volume 79.51693461
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.12528600 0.12528600 0.12528600 1
Mg Mg1 1 0.87471400 0.87471400 0.87471400 1
Si Si2 1 0.50000000 0.50000000 0.50000000 1
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1
Ni Ni4 1 0.00000000 0.50000000 0.50000000 1
Ni Ni5 1 0.50000000 0.00000000 0.50000000 1
| 166 | 166 |
# generated using pymatgen
data_Mg2SiNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00208403
_cell_length_b 5.00208403
_cell_length_c 11.00901050
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2SiNi3
_chemical_formula_sum 'Mg6 Si3 Ni9'
_cell_volume 238.55080340
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.33333333 0.66666667 0.79195267 1.0
Mg Mg1 1 0.33333333 0.66666667 0.54138067 1.0
Mg Mg2 1 0.00000000 0.00000000 0.12528600 1.0
Mg Mg3 1 0.00000000 0.00000000 0.87471400 1.0
Mg Mg4 1 0.66666667 0.33333333 0.45861933 1.0
Mg Mg5 1 0.66666667 0.33333333 0.20804733 1.0
Si Si6 1 0.33333333 0.66666667 0.16666667 1.0
Si Si7 1 1.00000000 1.00000000 0.50000000 1.0
Si Si8 1 0.66666667 0.33333333 0.83333333 1.0
Ni Ni9 1 0.16666667 0.33333333 0.33333333 1.0
Ni Ni10 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni11 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni12 1 0.83333333 0.66666667 0.66666667 1.0
Ni Ni13 1 0.66666667 0.83333333 0.33333333 1.0
Ni Ni14 1 0.16666667 0.83333333 0.33333333 1.0
Ni Ni15 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni16 1 0.33333333 0.16666667 0.66666667 1.0
Ni Ni17 1 0.83333333 0.16666667 0.66666667 1.0
|
519 | 44,692 |
mp-1215561
| -0.31373 | 0 |
Zr2VNi3
| 0.076052 |
['Ni', 'V', 'Zr']
|
# generated using pymatgen
data_Zr2VNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93524362
_cell_length_b 4.93524362
_cell_length_c 4.93524365
_cell_angle_alpha 61.26899475
_cell_angle_beta 61.26899475
_cell_angle_gamma 61.26900505
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2VNi3
_chemical_formula_sum 'Zr2 V1 Ni3'
_cell_volume 87.42354343
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.62979600 0.62979600 0.62979600 1
Zr Zr1 1 0.37020400 0.37020400 0.37020400 1
V V2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.00000000 0.50000000 0.00000000 1
Ni Ni4 1 0.50000000 0.00000000 0.00000000 1
Ni Ni5 1 0.00000000 0.00000000 0.50000000 1
| 166 | 166 |
# generated using pymatgen
data_Zr2VNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02960162
_cell_length_b 5.02960162
_cell_length_c 11.97159110
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2VNi3
_chemical_formula_sum 'Zr6 V3 Ni9'
_cell_volume 262.27064327
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.33333333 0.66666667 0.29646267 1.0
Zr Zr1 1 0.33333333 0.66666667 0.03687067 1.0
Zr Zr2 1 0.00000000 0.00000000 0.62979600 1.0
Zr Zr3 1 0.00000000 0.00000000 0.37020400 1.0
Zr Zr4 1 0.66666667 0.33333333 0.96312933 1.0
Zr Zr5 1 0.66666667 0.33333333 0.70353733 1.0
V V6 1 0.00000000 0.00000000 0.00000000 1.0
V V7 1 0.66666667 0.33333333 0.33333333 1.0
V V8 1 0.33333333 0.66666667 0.66666667 1.0
Ni Ni9 1 0.83333333 0.16666667 0.16666667 1.0
Ni Ni10 1 0.33333333 0.16666667 0.16666667 1.0
Ni Ni11 1 0.16666667 0.33333333 0.83333333 1.0
Ni Ni12 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni13 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni14 1 0.83333333 0.66666667 0.16666667 1.0
Ni Ni15 1 0.16666667 0.83333333 0.83333333 1.0
Ni Ni16 1 0.66666667 0.83333333 0.83333333 1.0
Ni Ni17 1 0.50000000 0.00000000 0.50000000 1.0
|
520 | 38,618 |
mp-1185940
| 0.020668 | 0 |
MgPb2
| 0.048882 |
['Mg', 'Pb']
|
# generated using pymatgen
data_MgPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99419703
_cell_length_b 5.99419703
_cell_length_c 5.73553600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 122.09672757
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPb2
_chemical_formula_sum 'Mg2 Pb4'
_cell_volume 174.58121764
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.83243900 0.83243900 0.75000000 1
Mg Mg1 1 0.16756100 0.16756100 0.25000000 1
Pb Pb2 1 0.16592900 0.49207600 0.75000000 1
Pb Pb3 1 0.50792400 0.83407100 0.25000000 1
Pb Pb4 1 0.83407100 0.50792400 0.25000000 1
Pb Pb5 1 0.49207600 0.16592900 0.75000000 1
| 63 | 63 |
# generated using pymatgen
data_MgPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80323600
_cell_length_b 10.49018799
_cell_length_c 5.73553600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPb2
_chemical_formula_sum 'Mg4 Pb8'
_cell_volume 349.16243477
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.83243900 0.00000000 0.25000000 1.0
Mg Mg1 1 0.16756100 0.00000000 0.75000000 1.0
Mg Mg2 1 0.33243900 0.50000000 0.25000000 1.0
Mg Mg3 1 0.66756100 0.50000000 0.75000000 1.0
Pb Pb4 1 0.32900250 0.83692650 0.25000000 1.0
Pb Pb5 1 0.67099750 0.83692650 0.75000000 1.0
Pb Pb6 1 0.17099750 0.66307350 0.75000000 1.0
Pb Pb7 1 0.82900250 0.66307350 0.25000000 1.0
Pb Pb8 1 0.82900250 0.33692650 0.25000000 1.0
Pb Pb9 1 0.17099750 0.33692650 0.75000000 1.0
Pb Pb10 1 0.67099750 0.16307350 0.75000000 1.0
Pb Pb11 1 0.32900250 0.16307350 0.25000000 1.0
|
521 | 27,365 |
mp-558849
| -0.94959 | 1.9197 |
CdBiS2Cl
| 0.011978 |
['Bi', 'Cd', 'Cl', 'S']
|
# generated using pymatgen
data_CdBiS2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00969200
_cell_length_b 9.67063500
_cell_length_c 12.79138900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdBiS2Cl
_chemical_formula_sum 'Cd4 Bi4 S8 Cl4'
_cell_volume 496.00232533
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.75000000 0.99609000 0.76365900 1
Cd Cd1 1 0.25000000 0.00391000 0.23634100 1
Cd Cd2 1 0.75000000 0.49609000 0.73634100 1
Cd Cd3 1 0.25000000 0.50391000 0.26365900 1
Bi Bi4 1 0.25000000 0.80644700 0.52730000 1
Bi Bi5 1 0.25000000 0.30644700 0.97270000 1
Bi Bi6 1 0.75000000 0.69355300 0.02730000 1
Bi Bi7 1 0.75000000 0.19355300 0.47270000 1
S S8 1 0.75000000 0.75280300 0.66762800 1
S S9 1 0.25000000 0.74719700 0.16762800 1
S S10 1 0.75000000 0.44729900 0.11190100 1
S S11 1 0.25000000 0.55270100 0.88809900 1
S S12 1 0.75000000 0.25280300 0.83237200 1
S S13 1 0.75000000 0.94729900 0.38809900 1
S S14 1 0.25000000 0.05270100 0.61190100 1
S S15 1 0.25000000 0.24719700 0.33237200 1
Cl Cl16 1 0.75000000 0.07376100 0.10622600 1
Cl Cl17 1 0.75000000 0.57376100 0.39377400 1
Cl Cl18 1 0.25000000 0.92623900 0.89377400 1
Cl Cl19 1 0.25000000 0.42623900 0.60622600 1
| 62 | 62 |
# generated using pymatgen
data_CdBiS2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00969200
_cell_length_b 9.67063500
_cell_length_c 12.79138900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdBiS2Cl
_chemical_formula_sum 'Cd4 Bi4 S8 Cl4'
_cell_volume 496.00232533
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.75000000 0.49609000 0.26365900 1.0
Cd Cd1 1 0.25000000 0.50391000 0.73634100 1.0
Cd Cd2 1 0.75000000 0.99609000 0.23634100 1.0
Cd Cd3 1 0.25000000 0.00391000 0.76365900 1.0
Bi Bi4 1 0.25000000 0.30644700 0.02730000 1.0
Bi Bi5 1 0.25000000 0.80644700 0.47270000 1.0
Bi Bi6 1 0.75000000 0.19355300 0.52730000 1.0
Bi Bi7 1 0.75000000 0.69355300 0.97270000 1.0
S S8 1 0.75000000 0.25280300 0.16762800 1.0
S S9 1 0.25000000 0.24719700 0.66762800 1.0
S S10 1 0.75000000 0.94729900 0.61190100 1.0
S S11 1 0.25000000 0.05270100 0.38809900 1.0
S S12 1 0.75000000 0.75280300 0.33237200 1.0
S S13 1 0.75000000 0.44729900 0.88809900 1.0
S S14 1 0.25000000 0.55270100 0.11190100 1.0
S S15 1 0.25000000 0.74719700 0.83237200 1.0
Cl Cl16 1 0.75000000 0.57376100 0.60622600 1.0
Cl Cl17 1 0.75000000 0.07376100 0.89377400 1.0
Cl Cl18 1 0.25000000 0.42623900 0.39377400 1.0
Cl Cl19 1 0.25000000 0.92623900 0.10622600 1.0
|
522 | 8,761 |
mp-20058
| -0.858178 | 0 |
GdAlPd
| 0 |
['Al', 'Gd', 'Pd']
|
# generated using pymatgen
data_GdAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16565365
_cell_length_b 7.16565365
_cell_length_c 4.15326200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999681
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAlPd
_chemical_formula_sum 'Gd3 Al3 Pd3'
_cell_volume 184.68499008
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.58246700 0.50000000 1
Gd Gd1 1 0.41753300 0.41753300 0.50000000 1
Gd Gd2 1 0.58246700 0.00000000 0.50000000 1
Al Al3 1 0.76520300 0.76520300 0.00000000 1
Al Al4 1 0.23479700 0.00000000 0.00000000 1
Al Al5 1 0.00000000 0.23479700 0.00000000 1
Pd Pd6 1 0.33333300 0.66666700 0.00000000 1
Pd Pd7 1 0.66666700 0.33333300 0.00000000 1
Pd Pd8 1 0.00000000 0.00000000 0.50000000 1
| 189 | 189 |
# generated using pymatgen
data_GdAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16565365
_cell_length_b 7.16565365
_cell_length_c 4.15326200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAlPd
_chemical_formula_sum 'Gd3 Al3 Pd3'
_cell_volume 184.68498390
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.58246700 0.50000000 1.0
Gd Gd1 1 0.41753300 0.41753300 0.50000000 1.0
Gd Gd2 1 0.58246700 0.00000000 0.50000000 1.0
Al Al3 1 0.76520300 0.76520300 0.00000000 1.0
Al Al4 1 0.23479700 0.00000000 0.00000000 1.0
Al Al5 1 0.00000000 0.23479700 0.00000000 1.0
Pd Pd6 1 0.33333333 0.66666667 0.00000000 1.0
Pd Pd7 1 0.66666667 0.33333333 0.00000000 1.0
Pd Pd8 1 0.00000000 0.00000000 0.50000000 1.0
|
523 | 6,938 |
mp-862555
| -0.244003 | 0 |
LiY2Al
| 0 |
['Li', 'Y', 'Al']
|
# generated using pymatgen
data_LiY2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17150040
_cell_length_b 5.17150040
_cell_length_c 5.17150040
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiY2Al
_chemical_formula_sum 'Li1 Y2 Al1'
_cell_volume 97.79906198
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.75000000 0.75000000 0.75000000 1
Y Y2 1 0.25000000 0.25000000 0.25000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_LiY2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31360600
_cell_length_b 7.31360600
_cell_length_c 7.31360600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiY2Al
_chemical_formula_sum 'Li4 Y8 Al4'
_cell_volume 391.19624850
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Y Y4 1 0.75000000 0.25000000 0.25000000 1.0
Y Y5 1 0.75000000 0.25000000 0.75000000 1.0
Y Y6 1 0.75000000 0.75000000 0.75000000 1.0
Y Y7 1 0.75000000 0.75000000 0.25000000 1.0
Y Y8 1 0.25000000 0.25000000 0.75000000 1.0
Y Y9 1 0.25000000 0.25000000 0.25000000 1.0
Y Y10 1 0.25000000 0.75000000 0.25000000 1.0
Y Y11 1 0.25000000 0.75000000 0.75000000 1.0
Al Al12 1 0.00000000 0.00000000 0.00000000 1.0
Al Al13 1 0.00000000 0.50000000 0.50000000 1.0
Al Al14 1 0.50000000 0.00000000 0.50000000 1.0
Al Al15 1 0.50000000 0.50000000 0.00000000 1.0
|
524 | 17,978 |
mp-9211
| -0.683094 | 0 |
Tm2Fe2Si2C
| 0 |
['Tm', 'Fe', 'Si', 'C']
|
# generated using pymatgen
data_Tm2Fe2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58469848
_cell_length_b 5.58469848
_cell_length_c 6.64215029
_cell_angle_alpha 53.51057429
_cell_angle_beta 53.51057429
_cell_angle_gamma 40.77069292
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2Fe2Si2C
_chemical_formula_sum 'Tm2 Fe2 Si2 C1'
_cell_volume 104.57375921
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.55903500 0.55903500 0.70760600 1
Tm Tm1 1 0.44096500 0.44096500 0.29239400 1
Fe Fe2 1 0.20244800 0.20244800 0.90216800 1
Fe Fe3 1 0.79755200 0.79755200 0.09783200 1
Si Si4 1 0.15890000 0.15890000 0.28912300 1
Si Si5 1 0.84110000 0.84110000 0.71087700 1
C C6 1 0.00000000 0.00000000 0.00000000 1
| 12 | 12 |
# generated using pymatgen
data_Tm2Fe2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.46986445
_cell_length_b 3.89066200
_cell_length_c 6.64215029
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.37595026
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2Fe2Si2C
_chemical_formula_sum 'Tm4 Fe4 Si4 C2'
_cell_volume 209.14751827
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.94096500 0.50000000 0.17432400 1.0
Tm Tm1 1 0.05903500 0.50000000 0.82567600 1.0
Tm Tm2 1 0.44096500 0.00000000 0.17432400 1.0
Tm Tm3 1 0.55903500 0.00000000 0.82567600 1.0
Fe Fe4 1 0.29755200 0.50000000 0.69293600 1.0
Fe Fe5 1 0.70244800 0.50000000 0.30706400 1.0
Fe Fe6 1 0.79755200 0.00000000 0.69293600 1.0
Fe Fe7 1 0.20244800 0.00000000 0.30706400 1.0
Si Si8 1 0.84110000 0.00000000 0.39307700 1.0
Si Si9 1 0.15890000 0.00000000 0.60692300 1.0
Si Si10 1 0.34110000 0.50000000 0.39307700 1.0
Si Si11 1 0.65890000 0.50000000 0.60692300 1.0
C C12 1 0.00000000 0.00000000 0.00000000 1.0
C C13 1 0.50000000 0.50000000 0.00000000 1.0
|
525 | 13,719 |
mp-14445
| -0.682019 | 0 |
Ca(BIr)2
| 0 |
['B', 'Ca', 'Ir']
|
# generated using pymatgen
data_Ca(BIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12004457
_cell_length_b 6.15789370
_cell_length_c 5.52560460
_cell_angle_alpha 74.87468402
_cell_angle_beta 56.60605914
_cell_angle_gamma 48.51925683
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(BIr)2
_chemical_formula_sum 'Ca2 B4 Ir4'
_cell_volume 149.44232020
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Ca Ca1 1 0.25000000 0.25000000 0.25000000 1
B B2 1 0.32260100 0.67739900 0.32260100 1
B B3 1 0.57260100 0.92739900 0.57260100 1
B B4 1 0.67739900 0.32260100 0.67739900 1
B B5 1 0.92739900 0.57260100 0.92739900 1
Ir Ir6 1 0.62982400 0.62982400 0.37017600 1
Ir Ir7 1 0.87982400 0.87982400 0.62017600 1
Ir Ir8 1 0.62017600 0.62017600 0.87982400 1
Ir Ir9 1 0.37017600 0.37017600 0.62982400 1
| 70 | 70 |
# generated using pymatgen
data_Ca(BIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95935000
_cell_length_b 9.30673800
_cell_length_c 10.77797600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(BIr)2
_chemical_formula_sum 'Ca8 B16 Ir16'
_cell_volume 597.76928133
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.25000000 0.25000000 0.25000000 1.0
Ca Ca2 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.25000000 0.75000000 0.75000000 1.0
Ca Ca4 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca5 1 0.75000000 0.25000000 0.75000000 1.0
Ca Ca6 1 0.50000000 0.50000000 0.00000000 1.0
Ca Ca7 1 0.75000000 0.75000000 0.25000000 1.0
B B8 1 0.50000000 0.82260100 0.00000000 1.0
B B9 1 0.25000000 0.57260100 0.25000000 1.0
B B10 1 0.50000000 0.17739900 0.00000000 1.0
B B11 1 0.25000000 0.92739900 0.25000000 1.0
B B12 1 0.50000000 0.32260100 0.50000000 1.0
B B13 1 0.25000000 0.07260100 0.75000000 1.0
B B14 1 0.50000000 0.67739900 0.50000000 1.0
B B15 1 0.25000000 0.42739900 0.75000000 1.0
B B16 1 0.00000000 0.82260100 0.50000000 1.0
B B17 1 0.75000000 0.57260100 0.75000000 1.0
B B18 1 0.00000000 0.17739900 0.50000000 1.0
B B19 1 0.75000000 0.92739900 0.75000000 1.0
B B20 1 0.00000000 0.32260100 0.00000000 1.0
B B21 1 0.75000000 0.07260100 0.25000000 1.0
B B22 1 0.00000000 0.67739900 0.00000000 1.0
B B23 1 0.75000000 0.42739900 0.25000000 1.0
Ir Ir24 1 0.50000000 0.00000000 0.12982400 1.0
Ir Ir25 1 0.25000000 0.75000000 0.37982400 1.0
Ir Ir26 1 0.25000000 0.75000000 0.12017600 1.0
Ir Ir27 1 0.00000000 0.00000000 0.37017600 1.0
Ir Ir28 1 0.50000000 0.50000000 0.62982400 1.0
Ir Ir29 1 0.25000000 0.25000000 0.87982400 1.0
Ir Ir30 1 0.25000000 0.25000000 0.62017600 1.0
Ir Ir31 1 0.00000000 0.50000000 0.87017600 1.0
Ir Ir32 1 0.00000000 0.00000000 0.62982400 1.0
Ir Ir33 1 0.75000000 0.75000000 0.87982400 1.0
Ir Ir34 1 0.75000000 0.75000000 0.62017600 1.0
Ir Ir35 1 0.50000000 0.00000000 0.87017600 1.0
Ir Ir36 1 0.00000000 0.50000000 0.12982400 1.0
Ir Ir37 1 0.75000000 0.25000000 0.37982400 1.0
Ir Ir38 1 0.75000000 0.25000000 0.12017600 1.0
Ir Ir39 1 0.50000000 0.50000000 0.37017600 1.0
|
526 | 15,856 |
mp-505683
| -0.569857 | 0 |
U4As6Ru7
| 0 |
['As', 'Ru', 'U']
|
# generated using pymatgen
data_U4As6Ru7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23445406
_cell_length_b 7.23445406
_cell_length_c 7.23445406
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural U4As6Ru7
_chemical_formula_sum 'U4 As6 Ru7'
_cell_volume 291.47103223
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.50000000 1
U U1 1 0.50000000 0.00000000 0.00000000 1
U U2 1 0.00000000 0.50000000 0.00000000 1
U U3 1 0.50000000 0.50000000 0.50000000 1
As As4 1 0.30941000 0.00000000 0.30941000 1
As As5 1 0.00000000 0.30941000 0.30941000 1
As As6 1 0.00000000 0.69059000 0.69059000 1
As As7 1 0.30941000 0.30941000 0.00000000 1
As As8 1 0.69059000 0.69059000 0.00000000 1
As As9 1 0.69059000 0.00000000 0.69059000 1
Ru Ru10 1 0.75000000 0.50000000 0.25000000 1
Ru Ru11 1 0.50000000 0.75000000 0.25000000 1
Ru Ru12 1 0.50000000 0.25000000 0.75000000 1
Ru Ru13 1 0.75000000 0.25000000 0.50000000 1
Ru Ru14 1 0.25000000 0.75000000 0.50000000 1
Ru Ru15 1 0.25000000 0.50000000 0.75000000 1
Ru Ru16 1 0.00000000 0.00000000 0.00000000 1
| 229 | 229 |
# generated using pymatgen
data_U4As6Ru7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35362800
_cell_length_b 8.35362800
_cell_length_c 8.35362800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U4As6Ru7
_chemical_formula_sum 'U8 As12 Ru14'
_cell_volume 582.94206413
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.25000000 0.25000000 0.25000000 1.0
U U1 1 0.25000000 0.75000000 0.75000000 1.0
U U2 1 0.75000000 0.25000000 0.75000000 1.0
U U3 1 0.25000000 0.25000000 0.75000000 1.0
U U4 1 0.75000000 0.75000000 0.75000000 1.0
U U5 1 0.75000000 0.25000000 0.25000000 1.0
U U6 1 0.25000000 0.75000000 0.25000000 1.0
U U7 1 0.75000000 0.75000000 0.25000000 1.0
As As8 1 0.30941000 0.00000000 0.00000000 1.0
As As9 1 0.00000000 0.30941000 0.00000000 1.0
As As10 1 0.00000000 0.69059000 0.00000000 1.0
As As11 1 0.00000000 0.00000000 0.69059000 1.0
As As12 1 0.00000000 0.00000000 0.30941000 1.0
As As13 1 0.69059000 0.00000000 0.00000000 1.0
As As14 1 0.80941000 0.50000000 0.50000000 1.0
As As15 1 0.50000000 0.80941000 0.50000000 1.0
As As16 1 0.50000000 0.19059000 0.50000000 1.0
As As17 1 0.50000000 0.50000000 0.19059000 1.0
As As18 1 0.50000000 0.50000000 0.80941000 1.0
As As19 1 0.19059000 0.50000000 0.50000000 1.0
Ru Ru20 1 0.25000000 0.00000000 0.50000000 1.0
Ru Ru21 1 0.00000000 0.25000000 0.50000000 1.0
Ru Ru22 1 0.50000000 0.25000000 0.00000000 1.0
Ru Ru23 1 0.50000000 0.00000000 0.75000000 1.0
Ru Ru24 1 0.00000000 0.50000000 0.75000000 1.0
Ru Ru25 1 0.25000000 0.50000000 0.00000000 1.0
Ru Ru26 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru27 1 0.75000000 0.50000000 0.00000000 1.0
Ru Ru28 1 0.50000000 0.75000000 0.00000000 1.0
Ru Ru29 1 0.00000000 0.75000000 0.50000000 1.0
Ru Ru30 1 0.00000000 0.50000000 0.25000000 1.0
Ru Ru31 1 0.50000000 0.00000000 0.25000000 1.0
Ru Ru32 1 0.75000000 0.00000000 0.50000000 1.0
Ru Ru33 1 0.50000000 0.50000000 0.50000000 1.0
|
527 | 18,509 |
mp-1025265
| -2.486592 | 0 |
Cs2CuF4
| 0 |
['Cs', 'Cu', 'F']
|
# generated using pymatgen
data_Cs2CuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80795942
_cell_length_b 7.80795942
_cell_length_c 7.80795942
_cell_angle_alpha 147.52066111
_cell_angle_beta 147.52066111
_cell_angle_gamma 46.59347212
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CuF4
_chemical_formula_sum 'Cs2 Cu1 F4'
_cell_volume 136.76819020
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.14491300 0.14491300 0.00000000 1
Cs Cs1 1 0.85508700 0.85508700 0.00000000 1
Cu Cu2 1 0.50000000 0.50000000 0.00000000 1
F F3 1 0.36440600 0.36440600 0.00000000 1
F F4 1 0.63559400 0.63559400 0.00000000 1
F F5 1 0.00000000 0.50000000 0.50000000 1
F F6 1 0.50000000 0.00000000 0.50000000 1
| 139 | 139 |
# generated using pymatgen
data_Cs2CuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36708400
_cell_length_b 4.36708400
_cell_length_c 14.34273600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CuF4
_chemical_formula_sum 'Cs4 Cu2 F8'
_cell_volume 273.53638032
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.85508700 1.0
Cs Cs1 1 0.50000000 0.50000000 0.64491300 1.0
Cs Cs2 1 0.50000000 0.50000000 0.35508700 1.0
Cs Cs3 1 0.00000000 0.00000000 0.14491300 1.0
Cu Cu4 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1.0
F F6 1 0.00000000 0.00000000 0.63559400 1.0
F F7 1 0.50000000 0.50000000 0.86440600 1.0
F F8 1 0.00000000 0.50000000 0.00000000 1.0
F F9 1 0.50000000 0.00000000 0.00000000 1.0
F F10 1 0.50000000 0.50000000 0.13559400 1.0
F F11 1 0.00000000 0.00000000 0.36440600 1.0
F F12 1 0.50000000 0.00000000 0.50000000 1.0
F F13 1 0.00000000 0.50000000 0.50000000 1.0
|
528 | 17,779 |
mp-21167
| -0.47734 | 0 |
Ni2P
| 0 |
['Ni', 'P']
|
# generated using pymatgen
data_Ni2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87275610
_cell_length_b 5.87275610
_cell_length_c 3.34933000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000111
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni2P
_chemical_formula_sum 'Ni6 P3'
_cell_volume 100.03972641
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.39909800 0.00000000 0.50000000 1
Ni Ni1 1 0.60090200 0.60090200 0.50000000 1
Ni Ni2 1 0.00000000 0.39909800 0.50000000 1
Ni Ni3 1 0.00000000 0.74030200 0.00000000 1
Ni Ni4 1 0.25969800 0.25969800 0.00000000 1
Ni Ni5 1 0.74030200 0.00000000 0.00000000 1
P P6 1 0.00000000 0.00000000 0.50000000 1
P P7 1 0.66666700 0.33333300 0.00000000 1
P P8 1 0.33333300 0.66666700 0.00000000 1
| 189 | 189 |
# generated using pymatgen
data_Ni2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87275610
_cell_length_b 5.87275610
_cell_length_c 3.34933000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni2P
_chemical_formula_sum 'Ni6 P3'
_cell_volume 100.03972758
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.39909800 0.00000000 0.50000000 1.0
Ni Ni1 1 0.60090200 0.60090200 0.50000000 1.0
Ni Ni2 1 0.00000000 0.39909800 0.50000000 1.0
Ni Ni3 1 0.00000000 0.74030200 0.00000000 1.0
Ni Ni4 1 0.25969800 0.25969800 0.00000000 1.0
Ni Ni5 1 0.74030200 0.00000000 0.00000000 1.0
P P6 1 0.00000000 0.00000000 0.50000000 1.0
P P7 1 0.66666667 0.33333333 0.00000000 1.0
P P8 1 0.33333333 0.66666667 0.00000000 1.0
|
529 | 33,419 |
mp-755705
| -1.859513 | 2.3508 |
SrLaI5
| 0.027695 |
['I', 'La', 'Sr']
|
# generated using pymatgen
data_SrLaI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68622100
_cell_length_b 9.34484700
_cell_length_c 15.07886123
_cell_angle_alpha 87.62173887
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaI5
_chemical_formula_sum 'Sr2 La2 I10'
_cell_volume 659.76498542
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.08170600 0.85851900 1
Sr Sr1 1 0.25000000 0.91829400 0.14148100 1
La La2 1 0.25000000 0.41863700 0.65343800 1
La La3 1 0.75000000 0.58136300 0.34656200 1
I I4 1 0.25000000 0.07489000 0.67971700 1
I I5 1 0.75000000 0.14873700 0.07510500 1
I I6 1 0.75000000 0.32008400 0.51449300 1
I I7 1 0.25000000 0.35171700 0.86536500 1
I I8 1 0.25000000 0.37220600 0.28912800 1
I I9 1 0.75000000 0.62779400 0.71087200 1
I I10 1 0.75000000 0.64828300 0.13463500 1
I I11 1 0.25000000 0.67991600 0.48550700 1
I I12 1 0.25000000 0.85126300 0.92489500 1
I I13 1 0.75000000 0.92511000 0.32028300 1
| 11 | 11 |
# generated using pymatgen
data_SrLaI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34484700
_cell_length_b 4.68622100
_cell_length_c 15.07886123
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.37826113
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaI5
_chemical_formula_sum 'Sr2 La2 I10'
_cell_volume 659.76498537
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.08170600 0.75000000 0.14148100 1.0
Sr Sr1 1 0.91829400 0.25000000 0.85851900 1.0
La La2 1 0.41863700 0.25000000 0.34656200 1.0
La La3 1 0.58136300 0.75000000 0.65343800 1.0
I I4 1 0.07489000 0.25000000 0.32028300 1.0
I I5 1 0.14873700 0.75000000 0.92489500 1.0
I I6 1 0.32008400 0.75000000 0.48550700 1.0
I I7 1 0.35171700 0.25000000 0.13463500 1.0
I I8 1 0.37220600 0.25000000 0.71087200 1.0
I I9 1 0.62779400 0.75000000 0.28912800 1.0
I I10 1 0.64828300 0.75000000 0.86536500 1.0
I I11 1 0.67991600 0.25000000 0.51449300 1.0
I I12 1 0.85126300 0.25000000 0.07510500 1.0
I I13 1 0.92511000 0.75000000 0.67971700 1.0
|
530 | 9,831 |
mp-30974
| -1.638531 | 0 |
CsWCl6
| 0 |
['Cl', 'Cs', 'W']
|
# generated using pymatgen
data_CsWCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07439587
_cell_length_b 7.07439587
_cell_length_c 12.76027030
_cell_angle_alpha 79.17147918
_cell_angle_beta 79.17147918
_cell_angle_gamma 55.54311848
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsWCl6
_chemical_formula_sum 'Cs2 W2 Cl12'
_cell_volume 514.56417028
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.11682700 0.88317300 0.25000000 1
Cs Cs1 1 0.88317300 0.11682700 0.75000000 1
W W2 1 0.00000000 0.50000000 0.00000000 1
W W3 1 0.50000000 0.00000000 0.50000000 1
Cl Cl4 1 0.19517900 0.37332800 0.15410900 1
Cl Cl5 1 0.62667200 0.80482100 0.34589100 1
Cl Cl6 1 0.80482100 0.62667200 0.84589100 1
Cl Cl7 1 0.37332800 0.19517900 0.65410900 1
Cl Cl8 1 0.80020500 0.88331900 0.03921000 1
Cl Cl9 1 0.11668100 0.19979500 0.46079000 1
Cl Cl10 1 0.19979500 0.11668100 0.96079000 1
Cl Cl11 1 0.88331900 0.80020500 0.53921000 1
Cl Cl12 1 0.70702500 0.46276400 0.10083000 1
Cl Cl13 1 0.53723600 0.29297500 0.39917000 1
Cl Cl14 1 0.29297500 0.53723600 0.89917000 1
Cl Cl15 1 0.46276400 0.70702500 0.60083000 1
| 15 | 15 |
# generated using pymatgen
data_CsWCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.51902600
_cell_length_b 6.59259400
_cell_length_c 12.76027030
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.25880171
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsWCl6
_chemical_formula_sum 'Cs4 W4 Cl24'
_cell_volume 1029.12834114
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.88317300 0.75000000 1.0
Cs Cs1 1 0.00000000 0.11682700 0.25000000 1.0
Cs Cs2 1 0.50000000 0.38317300 0.75000000 1.0
Cs Cs3 1 0.50000000 0.61682700 0.25000000 1.0
W W4 1 0.75000000 0.75000000 0.00000000 1.0
W W5 1 0.75000000 0.25000000 0.50000000 1.0
W W6 1 0.25000000 0.25000000 0.00000000 1.0
W W7 1 0.25000000 0.75000000 0.50000000 1.0
Cl Cl8 1 0.78425350 0.58907450 0.84589100 1.0
Cl Cl9 1 0.71574650 0.08907450 0.65410900 1.0
Cl Cl10 1 0.71574650 0.91092550 0.15410900 1.0
Cl Cl11 1 0.78425350 0.41092550 0.34589100 1.0
Cl Cl12 1 0.84176200 0.04155700 0.96079000 1.0
Cl Cl13 1 0.65823800 0.54155700 0.53921000 1.0
Cl Cl14 1 0.65823800 0.45844300 0.03921000 1.0
Cl Cl15 1 0.84176200 0.95844300 0.46079000 1.0
Cl Cl16 1 0.58489450 0.87786950 0.89917000 1.0
Cl Cl17 1 0.91510550 0.37786950 0.60083000 1.0
Cl Cl18 1 0.91510550 0.62213050 0.10083000 1.0
Cl Cl19 1 0.58489450 0.12213050 0.39917000 1.0
Cl Cl20 1 0.28425350 0.08907450 0.84589100 1.0
Cl Cl21 1 0.21574650 0.58907450 0.65410900 1.0
Cl Cl22 1 0.21574650 0.41092550 0.15410900 1.0
Cl Cl23 1 0.28425350 0.91092550 0.34589100 1.0
Cl Cl24 1 0.34176200 0.54155700 0.96079000 1.0
Cl Cl25 1 0.15823800 0.04155700 0.53921000 1.0
Cl Cl26 1 0.15823800 0.95844300 0.03921000 1.0
Cl Cl27 1 0.34176200 0.45844300 0.46079000 1.0
Cl Cl28 1 0.08489450 0.37786950 0.89917000 1.0
Cl Cl29 1 0.41510550 0.87786950 0.60083000 1.0
Cl Cl30 1 0.41510550 0.12213050 0.10083000 1.0
Cl Cl31 1 0.08489450 0.62213050 0.39917000 1.0
|
531 | 31,465 |
mp-973314
| -0.907334 | 0 |
Ho2PdRh
| 0.021786 |
['Ho', 'Pd', 'Rh']
|
# generated using pymatgen
data_Ho2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88041706
_cell_length_b 4.88041706
_cell_length_c 4.88041706
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2PdRh
_chemical_formula_sum 'Ho2 Pd1 Rh1'
_cell_volume 82.19697076
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.25000000 0.25000000 1
Ho Ho1 1 0.75000000 0.75000000 0.75000000 1
Pd Pd2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_Ho2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90195200
_cell_length_b 6.90195200
_cell_length_c 6.90195200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2PdRh
_chemical_formula_sum 'Ho8 Pd4 Rh4'
_cell_volume 328.78788251
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.75000000 0.25000000 0.75000000 1.0
Ho Ho1 1 0.75000000 0.25000000 0.25000000 1.0
Ho Ho2 1 0.75000000 0.75000000 0.25000000 1.0
Ho Ho3 1 0.75000000 0.75000000 0.75000000 1.0
Ho Ho4 1 0.25000000 0.25000000 0.25000000 1.0
Ho Ho5 1 0.25000000 0.25000000 0.75000000 1.0
Ho Ho6 1 0.25000000 0.75000000 0.75000000 1.0
Ho Ho7 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd8 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd9 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd10 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd11 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
|
532 | 10,935 |
mp-862970
| -0.308782 | 0 |
PmTl3
| 0 |
['Pm', 'Tl']
|
# generated using pymatgen
data_PmTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82548800
_cell_length_b 4.82548800
_cell_length_c 4.82548800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmTl3
_chemical_formula_sum 'Pm1 Tl3'
_cell_volume 112.36310191
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.50000000 0.50000000 0.00000000 1
Tl Tl2 1 0.50000000 0.00000000 0.50000000 1
Tl Tl3 1 0.00000000 0.50000000 0.50000000 1
| 221 | 221 |
# generated using pymatgen
data_PmTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82548800
_cell_length_b 4.82548800
_cell_length_c 4.82548800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmTl3
_chemical_formula_sum 'Pm1 Tl3'
_cell_volume 112.36310191
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl2 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl3 1 0.00000000 0.50000000 0.50000000 1.0
|
533 | 24,125 |
mp-1184740
| -0.479103 | 0 |
HoErHg2
| 0.006407 |
['Er', 'Hg', 'Ho']
|
# generated using pymatgen
data_HoErHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23700960
_cell_length_b 5.23700960
_cell_length_c 5.23700960
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoErHg2
_chemical_formula_sum 'Ho1 Er1 Hg2'
_cell_volume 101.56290436
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Er Er1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_HoErHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40625000
_cell_length_b 7.40625000
_cell_length_c 7.40625000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoErHg2
_chemical_formula_sum 'Ho4 Er4 Hg8'
_cell_volume 406.25161786
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho3 1 0.50000000 0.50000000 0.00000000 1.0
Er Er4 1 0.00000000 0.50000000 0.00000000 1.0
Er Er5 1 0.00000000 0.00000000 0.50000000 1.0
Er Er6 1 0.50000000 0.50000000 0.50000000 1.0
Er Er7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
534 | 19,811 |
mp-31116
| -3.950563 | 3.8973 |
LaScO3
| 0 |
['La', 'Sc', 'O']
|
# generated using pymatgen
data_LaScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70556700
_cell_length_b 5.83691800
_cell_length_c 8.15521300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaScO3
_chemical_formula_sum 'La4 Sc4 O12'
_cell_volume 271.59246095
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.98813200 0.04496400 0.75000000 1
La La1 1 0.48813200 0.45503600 0.25000000 1
La La2 1 0.51186800 0.54496400 0.75000000 1
La La3 1 0.01186800 0.95503600 0.25000000 1
Sc Sc4 1 0.00000000 0.50000000 0.50000000 1
Sc Sc5 1 0.50000000 0.00000000 0.50000000 1
Sc Sc6 1 0.50000000 0.00000000 0.00000000 1
Sc Sc7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.70356900 0.29659800 0.55454900 1
O O9 1 0.20356900 0.20340200 0.44545100 1
O O10 1 0.79643100 0.79659800 0.94545100 1
O O11 1 0.29643100 0.70340200 0.05454900 1
O O12 1 0.29643100 0.70340200 0.44545100 1
O O13 1 0.79643100 0.79659800 0.55454900 1
O O14 1 0.20356900 0.20340200 0.05454900 1
O O15 1 0.70356900 0.29659800 0.94545100 1
O O16 1 0.89774000 0.53491700 0.25000000 1
O O17 1 0.39774000 0.96508300 0.75000000 1
O O18 1 0.60226000 0.03491700 0.25000000 1
O O19 1 0.10226000 0.46508300 0.75000000 1
| 62 | 62 |
# generated using pymatgen
data_LaScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70556700
_cell_length_b 5.83691800
_cell_length_c 8.15521300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaScO3
_chemical_formula_sum 'La4 Sc4 O12'
_cell_volume 271.59246095
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.98813200 0.04496400 0.75000000 1.0
La La1 1 0.48813200 0.45503600 0.25000000 1.0
La La2 1 0.51186800 0.54496400 0.75000000 1.0
La La3 1 0.01186800 0.95503600 0.25000000 1.0
Sc Sc4 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc5 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc6 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.70356900 0.29659800 0.55454900 1.0
O O9 1 0.20356900 0.20340200 0.44545100 1.0
O O10 1 0.79643100 0.79659800 0.94545100 1.0
O O11 1 0.29643100 0.70340200 0.05454900 1.0
O O12 1 0.29643100 0.70340200 0.44545100 1.0
O O13 1 0.79643100 0.79659800 0.55454900 1.0
O O14 1 0.20356900 0.20340200 0.05454900 1.0
O O15 1 0.70356900 0.29659800 0.94545100 1.0
O O16 1 0.89774000 0.53491700 0.25000000 1.0
O O17 1 0.39774000 0.96508300 0.75000000 1.0
O O18 1 0.60226000 0.03491700 0.25000000 1.0
O O19 1 0.10226000 0.46508300 0.75000000 1.0
|
535 | 19,022 |
mp-1069604
| -0.600796 | 0 |
CaSi3Pt
| 0 |
['Ca', 'Pt', 'Si']
|
# generated using pymatgen
data_CaSi3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82355375
_cell_length_b 5.82355375
_cell_length_c 5.82355375
_cell_angle_alpha 137.31601654
_cell_angle_beta 137.31601654
_cell_angle_gamma 61.95218269
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSi3Pt
_chemical_formula_sum 'Ca1 Si3 Pt1'
_cell_volume 89.71062163
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00115800 0.00115800 0.00000000 1
Si Si1 1 0.40326300 0.40326300 0.00000000 1
Si Si2 1 0.26173100 0.76173100 0.50000000 1
Si Si3 1 0.76173100 0.26173100 0.50000000 1
Pt Pt4 1 0.64351800 0.64351800 0.00000000 1
| 107 | 107 |
# generated using pymatgen
data_CaSi3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23877800
_cell_length_b 4.23877800
_cell_length_c 9.98602200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSi3Pt
_chemical_formula_sum 'Ca2 Si6 Pt2'
_cell_volume 179.42124304
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00115800 1.0
Ca Ca1 1 0.50000000 0.50000000 0.50115800 1.0
Si Si2 1 0.00000000 0.00000000 0.40326300 1.0
Si Si3 1 0.00000000 0.50000000 0.26173100 1.0
Si Si4 1 0.50000000 0.00000000 0.26173100 1.0
Si Si5 1 0.50000000 0.50000000 0.90326300 1.0
Si Si6 1 0.50000000 0.00000000 0.76173100 1.0
Si Si7 1 0.00000000 0.50000000 0.76173100 1.0
Pt Pt8 1 0.50000000 0.50000000 0.14351800 1.0
Pt Pt9 1 0.00000000 0.00000000 0.64351800 1.0
|
536 | 38,382 |
mp-675977
| -0.448119 | 0.6393 |
AgBiS2
| 0.045541 |
['Ag', 'Bi', 'S']
|
# generated using pymatgen
data_AgBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62115031
_cell_length_b 5.62115031
_cell_length_c 7.01200625
_cell_angle_alpha 66.34452692
_cell_angle_beta 66.34452692
_cell_angle_gamma 89.90033519
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBiS2
_chemical_formula_sum 'Ag2 Bi2 S4'
_cell_volume 182.51225778
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.75820100 0.49954400 0.49726700 1
Ag Ag1 1 0.49954400 0.75820100 0.99726700 1
Bi Bi2 1 0.00221200 0.25532500 0.99737700 1
Bi Bi3 1 0.25532500 0.00221200 0.49737700 1
S S4 1 0.99981800 0.74619900 0.99260400 1
S S5 1 0.48243100 0.24450300 0.00895700 1
S S6 1 0.74619900 0.99981800 0.49260400 1
S S7 1 0.24450300 0.48243100 0.50895700 1
| 9 | 9 |
# generated using pymatgen
data_AgBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95641800
_cell_length_b 7.94259000
_cell_length_c 7.01200625
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.53715857
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBiS2
_chemical_formula_sum 'Ag4 Bi4 S8'
_cell_volume 365.02451555
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.12887250 0.37067150 0.50273300 1.0
Ag Ag1 1 0.12887250 0.62932850 0.00273300 1.0
Ag Ag2 1 0.62887250 0.87067150 0.50273300 1.0
Ag Ag3 1 0.62887250 0.12932850 0.00273300 1.0
Bi Bi4 1 0.12876850 0.12655650 0.00262300 1.0
Bi Bi5 1 0.12876850 0.87344350 0.50262300 1.0
Bi Bi6 1 0.62876850 0.62655650 0.00262300 1.0
Bi Bi7 1 0.62876850 0.37344350 0.50262300 1.0
S S8 1 0.37300850 0.37319050 0.00739600 1.0
S S9 1 0.36346700 0.88103600 0.99104300 1.0
S S10 1 0.37300850 0.62680950 0.50739600 1.0
S S11 1 0.36346700 0.11896400 0.49104300 1.0
S S12 1 0.87300850 0.87319050 0.00739600 1.0
S S13 1 0.86346700 0.38103600 0.99104300 1.0
S S14 1 0.87300850 0.12680950 0.50739600 1.0
S S15 1 0.86346700 0.61896400 0.49104300 1.0
|
537 | 3,794 |
mp-22947
| -1.684006 | 1.142 |
K2ReCl6
| 0 |
['K', 'Re', 'Cl']
|
# generated using pymatgen
data_K2ReCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14402002
_cell_length_b 7.14402002
_cell_length_c 7.14402002
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ReCl6
_chemical_formula_sum 'K2 Re1 Cl6'
_cell_volume 257.81785490
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
Re Re2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.76458500 0.76458500 0.23541500 1
Cl Cl4 1 0.23541500 0.76458500 0.23541500 1
Cl Cl5 1 0.23541500 0.76458500 0.76458500 1
Cl Cl6 1 0.23541500 0.23541500 0.76458500 1
Cl Cl7 1 0.76458500 0.23541500 0.23541500 1
Cl Cl8 1 0.76458500 0.23541500 0.76458500 1
| 225 | 225 |
# generated using pymatgen
data_K2ReCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.10317000
_cell_length_b 10.10317000
_cell_length_c 10.10317000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ReCl6
_chemical_formula_sum 'K8 Re4 Cl24'
_cell_volume 1031.27142027
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.75000000 1.0
K K1 1 0.75000000 0.25000000 0.25000000 1.0
K K2 1 0.75000000 0.75000000 0.25000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.25000000 0.25000000 0.25000000 1.0
K K5 1 0.25000000 0.25000000 0.75000000 1.0
K K6 1 0.25000000 0.75000000 0.75000000 1.0
K K7 1 0.25000000 0.75000000 0.25000000 1.0
Re Re8 1 0.00000000 0.00000000 0.00000000 1.0
Re Re9 1 0.00000000 0.50000000 0.50000000 1.0
Re Re10 1 0.50000000 0.00000000 0.50000000 1.0
Re Re11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.76458500 0.00000000 0.00000000 1.0
Cl Cl13 1 0.00000000 0.50000000 0.73541500 1.0
Cl Cl14 1 0.00000000 0.76458500 0.00000000 1.0
Cl Cl15 1 0.73541500 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23541500 0.00000000 1.0
Cl Cl17 1 0.00000000 0.50000000 0.26458500 1.0
Cl Cl18 1 0.76458500 0.50000000 0.50000000 1.0
Cl Cl19 1 0.00000000 0.00000000 0.23541500 1.0
Cl Cl20 1 0.00000000 0.26458500 0.50000000 1.0
Cl Cl21 1 0.73541500 0.00000000 0.50000000 1.0
Cl Cl22 1 0.00000000 0.73541500 0.50000000 1.0
Cl Cl23 1 0.00000000 0.00000000 0.76458500 1.0
Cl Cl24 1 0.26458500 0.00000000 0.50000000 1.0
Cl Cl25 1 0.50000000 0.50000000 0.23541500 1.0
Cl Cl26 1 0.50000000 0.76458500 0.50000000 1.0
Cl Cl27 1 0.23541500 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23541500 0.50000000 1.0
Cl Cl29 1 0.50000000 0.50000000 0.76458500 1.0
Cl Cl30 1 0.26458500 0.50000000 0.00000000 1.0
Cl Cl31 1 0.50000000 0.00000000 0.73541500 1.0
Cl Cl32 1 0.50000000 0.26458500 0.00000000 1.0
Cl Cl33 1 0.23541500 0.00000000 0.00000000 1.0
Cl Cl34 1 0.50000000 0.73541500 0.00000000 1.0
Cl Cl35 1 0.50000000 0.00000000 0.26458500 1.0
|
538 | 3,668 |
mp-1212934
| -0.646339 | 0 |
ErZnGe
| 0 |
['Er', 'Ge', 'Zn']
|
# generated using pymatgen
data_ErZnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23258377
_cell_length_b 4.23258377
_cell_length_c 15.30718900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999638
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZnGe
_chemical_formula_sum 'Er4 Zn4 Ge4'
_cell_volume 237.48556450
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.25000000 1
Er Er1 1 0.00000000 0.00000000 0.75000000 1
Er Er2 1 0.00000000 0.00000000 0.00000000 1
Er Er3 1 0.00000000 0.00000000 0.50000000 1
Zn Zn4 1 0.33333300 0.66666700 0.14764200 1
Zn Zn5 1 0.66666700 0.33333300 0.85235800 1
Zn Zn6 1 0.66666700 0.33333300 0.64764200 1
Zn Zn7 1 0.33333300 0.66666700 0.35235800 1
Ge Ge8 1 0.33333300 0.66666700 0.61199400 1
Ge Ge9 1 0.66666700 0.33333300 0.38800600 1
Ge Ge10 1 0.66666700 0.33333300 0.11199400 1
Ge Ge11 1 0.33333300 0.66666700 0.88800600 1
| 194 | 194 |
# generated using pymatgen
data_ErZnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23258377
_cell_length_b 4.23258377
_cell_length_c 15.30718900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZnGe
_chemical_formula_sum 'Er4 Zn4 Ge4'
_cell_volume 237.48555603
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.25000000 1.0
Er Er1 1 0.00000000 0.00000000 0.75000000 1.0
Er Er2 1 0.00000000 0.00000000 0.00000000 1.0
Er Er3 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn4 1 0.33333333 0.66666667 0.14764200 1.0
Zn Zn5 1 0.66666667 0.33333333 0.85235800 1.0
Zn Zn6 1 0.66666667 0.33333333 0.64764200 1.0
Zn Zn7 1 0.33333333 0.66666667 0.35235800 1.0
Ge Ge8 1 0.33333333 0.66666667 0.61199400 1.0
Ge Ge9 1 0.66666667 0.33333333 0.38800600 1.0
Ge Ge10 1 0.66666667 0.33333333 0.11199400 1.0
Ge Ge11 1 0.33333333 0.66666667 0.88800600 1.0
|
539 | 14,443 |
mp-865326
| -1.157344 | 0 |
Lu2PdPt
| 0 |
['Lu', 'Pd', 'Pt']
|
# generated using pymatgen
data_Lu2PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85031977
_cell_length_b 4.85031977
_cell_length_c 4.85031977
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2PdPt
_chemical_formula_sum 'Lu2 Pd1 Pt1'
_cell_volume 80.68561557
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.25000000 0.25000000 1
Lu Lu1 1 0.75000000 0.75000000 0.75000000 1
Pd Pd2 1 0.50000000 0.50000000 0.50000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_Lu2PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85938800
_cell_length_b 6.85938800
_cell_length_c 6.85938800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2PdPt
_chemical_formula_sum 'Lu8 Pd4 Pt4'
_cell_volume 322.74246236
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.75000000 0.25000000 0.75000000 1.0
Lu Lu1 1 0.75000000 0.25000000 0.25000000 1.0
Lu Lu2 1 0.75000000 0.75000000 0.25000000 1.0
Lu Lu3 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu4 1 0.25000000 0.25000000 0.25000000 1.0
Lu Lu5 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu6 1 0.25000000 0.75000000 0.75000000 1.0
Lu Lu7 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd8 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd9 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd10 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd11 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt12 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.50000000 0.00000000 1.0
|
540 | 8,369 |
mp-561639
| -0.97334 | 1.7504 |
CsSbS2
| 0 |
['Cs', 'S', 'Sb']
|
# generated using pymatgen
data_CsSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.95511000
_cell_length_b 7.18810700
_cell_length_c 7.99826911
_cell_angle_alpha 77.71354415
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSbS2
_chemical_formula_sum 'Cs4 Sb4 S8'
_cell_volume 559.23430222
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.57183600 0.78758600 0.34618100 1
Cs Cs1 1 0.92816400 0.28758600 0.34618100 1
Cs Cs2 1 0.42816400 0.21241400 0.65381900 1
Cs Cs3 1 0.07183600 0.71241400 0.65381900 1
Sb Sb4 1 0.83657200 0.14526900 0.89873800 1
Sb Sb5 1 0.16342800 0.85473100 0.10126200 1
Sb Sb6 1 0.66342800 0.64526900 0.89873800 1
Sb Sb7 1 0.33657200 0.35473100 0.10126200 1
S S8 1 0.25461700 0.54496600 0.30798900 1
S S9 1 0.75461700 0.95503400 0.69201100 1
S S10 1 0.43254700 0.69508300 0.81324500 1
S S11 1 0.93254700 0.80491700 0.18675500 1
S S12 1 0.24538300 0.04496600 0.30798900 1
S S13 1 0.74538300 0.45503400 0.69201100 1
S S14 1 0.06745300 0.19508300 0.81324500 1
S S15 1 0.56745300 0.30491700 0.18675500 1
| 14 | 14 |
# generated using pymatgen
data_CsSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18810700
_cell_length_b 9.95511000
_cell_length_c 7.99826911
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.28645585
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSbS2
_chemical_formula_sum 'Cs4 Sb4 S8'
_cell_volume 559.23430204
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.21241400 0.57183600 0.34618100 1.0
Cs Cs1 1 0.71241400 0.92816400 0.34618100 1.0
Cs Cs2 1 0.78758600 0.42816400 0.65381900 1.0
Cs Cs3 1 0.28758600 0.07183600 0.65381900 1.0
Sb Sb4 1 0.85473100 0.83657200 0.89873800 1.0
Sb Sb5 1 0.14526900 0.16342800 0.10126200 1.0
Sb Sb6 1 0.35473100 0.66342800 0.89873800 1.0
Sb Sb7 1 0.64526900 0.33657200 0.10126200 1.0
S S8 1 0.45503400 0.25461700 0.30798900 1.0
S S9 1 0.04496600 0.75461700 0.69201100 1.0
S S10 1 0.30491700 0.43254700 0.81324500 1.0
S S11 1 0.19508300 0.93254700 0.18675500 1.0
S S12 1 0.95503400 0.24538300 0.30798900 1.0
S S13 1 0.54496600 0.74538300 0.69201100 1.0
S S14 1 0.80491700 0.06745300 0.81324500 1.0
S S15 1 0.69508300 0.56745300 0.18675500 1.0
|
541 | 20,546 |
mp-1101917
| -0.49182 | 0.6355 |
SnBi4Te7
| 0.000975 |
['Bi', 'Sn', 'Te']
|
# generated using pymatgen
data_SnBi4Te7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46054947
_cell_length_b 4.46054947
_cell_length_c 24.57213400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999210
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnBi4Te7
_chemical_formula_sum 'Sn1 Bi4 Te7'
_cell_volume 423.39942256
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.66666700 0.33333300 0.16152100 1
Bi Bi2 1 0.33333300 0.66666700 0.83847900 1
Bi Bi3 1 0.66666700 0.33333300 0.41795700 1
Bi Bi4 1 0.33333300 0.66666700 0.58204300 1
Te Te5 1 0.00000000 0.00000000 0.50000000 1
Te Te6 1 0.66666700 0.33333300 0.92328400 1
Te Te7 1 0.33333300 0.66666700 0.07671600 1
Te Te8 1 0.00000000 0.00000000 0.76881700 1
Te Te9 1 0.00000000 0.00000000 0.23118300 1
Te Te10 1 0.66666700 0.33333300 0.65192200 1
Te Te11 1 0.33333300 0.66666700 0.34807800 1
| 164 | 164 |
# generated using pymatgen
data_SnBi4Te7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46054947
_cell_length_b 4.46054947
_cell_length_c 24.57213400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnBi4Te7
_chemical_formula_sum 'Sn1 Bi4 Te7'
_cell_volume 423.39938934
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi1 1 0.66666667 0.33333333 0.16152100 1.0
Bi Bi2 1 0.33333333 0.66666667 0.83847900 1.0
Bi Bi3 1 0.66666667 0.33333333 0.41795700 1.0
Bi Bi4 1 0.33333333 0.66666667 0.58204300 1.0
Te Te5 1 0.00000000 0.00000000 0.50000000 1.0
Te Te6 1 0.66666667 0.33333333 0.92328400 1.0
Te Te7 1 0.33333333 0.66666667 0.07671600 1.0
Te Te8 1 0.00000000 0.00000000 0.76881700 1.0
Te Te9 1 0.00000000 0.00000000 0.23118300 1.0
Te Te10 1 0.66666667 0.33333333 0.65192200 1.0
Te Te11 1 0.33333333 0.66666667 0.34807800 1.0
|
542 | 30,561 |
mp-1105569
| -0.006654 | 0 |
Y2Fe17
| 0.020227 |
['Fe', 'Y']
|
# generated using pymatgen
data_Y2Fe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40824347
_cell_length_b 6.40824347
_cell_length_c 6.40824321
_cell_angle_alpha 83.18913355
_cell_angle_beta 83.18913355
_cell_angle_gamma 83.18912451
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Fe17
_chemical_formula_sum 'Y2 Fe17'
_cell_volume 257.99487638
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.65917100 0.65917100 0.65917100 1
Y Y1 1 0.34082900 0.34082900 0.34082900 1
Fe Fe2 1 0.00000000 0.00000000 0.50000000 1
Fe Fe3 1 0.50000000 0.00000000 0.00000000 1
Fe Fe4 1 0.00000000 0.50000000 0.00000000 1
Fe Fe5 1 0.70749800 0.29250200 0.00000000 1
Fe Fe6 1 0.00000000 0.70749800 0.29250200 1
Fe Fe7 1 0.29250200 0.00000000 0.70749800 1
Fe Fe8 1 0.00000000 0.29250200 0.70749800 1
Fe Fe9 1 0.70749800 0.00000000 0.29250200 1
Fe Fe10 1 0.29250200 0.70749800 0.00000000 1
Fe Fe11 1 0.34348100 0.34348100 0.84562500 1
Fe Fe12 1 0.84562500 0.34348100 0.34348100 1
Fe Fe13 1 0.34348100 0.84562500 0.34348100 1
Fe Fe14 1 0.65651900 0.65651900 0.15437500 1
Fe Fe15 1 0.15437500 0.65651900 0.65651900 1
Fe Fe16 1 0.65651900 0.15437500 0.65651900 1
Fe Fe17 1 0.90361200 0.90361200 0.90361200 1
Fe Fe18 1 0.09638800 0.09638800 0.09638800 1
| 166 | 166 |
# generated using pymatgen
data_Y2Fe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50829229
_cell_length_b 8.50829229
_cell_length_c 12.34573333
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Fe17
_chemical_formula_sum 'Y6 Fe51'
_cell_volume 773.98461038
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.33333333 0.66666667 0.32583767 1.0
Y Y1 1 0.33333333 0.66666667 0.00749567 1.0
Y Y2 1 0.00000000 0.00000000 0.65917100 1.0
Y Y3 1 0.00000000 0.00000000 0.34082900 1.0
Y Y4 1 0.66666667 0.33333333 0.99250433 1.0
Y Y5 1 0.66666667 0.33333333 0.67416233 1.0
Fe Fe6 1 0.16666667 0.33333333 0.83333333 1.0
Fe Fe7 1 0.33333333 0.16666667 0.16666667 1.0
Fe Fe8 1 0.83333333 0.16666667 0.16666667 1.0
Fe Fe9 1 0.37416467 0.33333333 0.33333333 1.0
Fe Fe10 1 0.00000000 0.70749800 0.00000000 1.0
Fe Fe11 1 0.29250200 0.29250200 0.00000000 1.0
Fe Fe12 1 0.00000000 0.29250200 0.00000000 1.0
Fe Fe13 1 0.70749800 0.70749800 0.00000000 1.0
Fe Fe14 1 0.95916867 0.33333333 0.33333333 1.0
Fe Fe15 1 0.16595200 0.33190400 0.17752900 1.0
Fe Fe16 1 0.66809600 0.83404800 0.17752900 1.0
Fe Fe17 1 0.16595200 0.83404800 0.17752900 1.0
Fe Fe18 1 0.50071467 0.00142933 0.15580433 1.0
Fe Fe19 1 0.99857067 0.49928533 0.15580433 1.0
Fe Fe20 1 0.50071467 0.49928533 0.15580433 1.0
Fe Fe21 1 0.33333333 0.66666667 0.57027867 1.0
Fe Fe22 1 0.33333333 0.66666667 0.76305467 1.0
Fe Fe23 1 0.83333333 0.66666667 0.16666667 1.0
Fe Fe24 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe25 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe26 1 0.04083133 0.66666667 0.66666667 1.0
Fe Fe27 1 0.66666667 0.04083133 0.33333333 1.0
Fe Fe28 1 0.95916867 0.62583533 0.33333333 1.0
Fe Fe29 1 0.66666667 0.62583533 0.33333333 1.0
Fe Fe30 1 0.37416467 0.04083133 0.33333333 1.0
Fe Fe31 1 0.62583533 0.66666667 0.66666667 1.0
Fe Fe32 1 0.83261867 0.66523733 0.51086233 1.0
Fe Fe33 1 0.33476267 0.16738133 0.51086233 1.0
Fe Fe34 1 0.83261867 0.16738133 0.51086233 1.0
Fe Fe35 1 0.16738133 0.33476267 0.48913767 1.0
Fe Fe36 1 0.66523733 0.83261867 0.48913767 1.0
Fe Fe37 1 0.16738133 0.83261867 0.48913767 1.0
Fe Fe38 1 0.00000000 0.00000000 0.90361200 1.0
Fe Fe39 1 0.00000000 0.00000000 0.09638800 1.0
Fe Fe40 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe41 1 0.66666667 0.83333333 0.83333333 1.0
Fe Fe42 1 0.16666667 0.83333333 0.83333333 1.0
Fe Fe43 1 0.70749800 0.00000000 0.00000000 1.0
Fe Fe44 1 0.33333333 0.37416467 0.66666667 1.0
Fe Fe45 1 0.62583533 0.95916867 0.66666667 1.0
Fe Fe46 1 0.33333333 0.95916867 0.66666667 1.0
Fe Fe47 1 0.04083133 0.37416467 0.66666667 1.0
Fe Fe48 1 0.29250200 0.00000000 0.00000000 1.0
Fe Fe49 1 0.49928533 0.99857067 0.84419567 1.0
Fe Fe50 1 0.00142933 0.50071467 0.84419567 1.0
Fe Fe51 1 0.49928533 0.50071467 0.84419567 1.0
Fe Fe52 1 0.83404800 0.66809600 0.82247100 1.0
Fe Fe53 1 0.33190400 0.16595200 0.82247100 1.0
Fe Fe54 1 0.83404800 0.16595200 0.82247100 1.0
Fe Fe55 1 0.66666667 0.33333333 0.23694533 1.0
Fe Fe56 1 0.66666667 0.33333333 0.42972133 1.0
|
543 | 32,684 |
mp-1217576
| -1.05283 | 1.1108 |
TbBiTe3
| 0.026071 |
['Bi', 'Tb', 'Te']
|
# generated using pymatgen
data_TbBiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.84725989
_cell_length_b 10.84725989
_cell_length_c 10.84726060
_cell_angle_alpha 23.48596893
_cell_angle_beta 23.48596893
_cell_angle_gamma 23.48597292
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbBiTe3
_chemical_formula_sum 'Tb1 Bi1 Te3'
_cell_volume 178.00674936
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.60144100 0.60144100 0.60144100 1
Bi Bi1 1 0.39934000 0.39934000 0.39934000 1
Te Te2 1 0.99633300 0.99633300 0.99633300 1
Te Te3 1 0.78634000 0.78634000 0.78634000 1
Te Te4 1 0.21654600 0.21654600 0.21654600 1
| 160 | 160 |
# generated using pymatgen
data_TbBiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41530970
_cell_length_b 4.41530970
_cell_length_c 31.63040616
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbBiTe3
_chemical_formula_sum 'Tb3 Bi3 Te9'
_cell_volume 534.02027186
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.33333333 0.66666667 0.26810767 1.0
Tb Tb1 1 0.00000000 0.00000000 0.60144100 1.0
Tb Tb2 1 0.66666667 0.33333333 0.93477433 1.0
Bi Bi3 1 0.33333333 0.66666667 0.06600667 1.0
Bi Bi4 1 0.00000000 0.00000000 0.39934000 1.0
Bi Bi5 1 0.66666667 0.33333333 0.73267333 1.0
Te Te6 1 0.66666667 0.33333333 0.32966633 1.0
Te Te7 1 0.66666667 0.33333333 0.11967333 1.0
Te Te8 1 0.00000000 0.00000000 0.21654600 1.0
Te Te9 1 0.33333333 0.66666667 0.66299967 1.0
Te Te10 1 0.33333333 0.66666667 0.45300667 1.0
Te Te11 1 0.66666667 0.33333333 0.54987933 1.0
Te Te12 1 0.00000000 0.00000000 0.99633300 1.0
Te Te13 1 0.00000000 0.00000000 0.78634000 1.0
Te Te14 1 0.33333333 0.66666667 0.88321267 1.0
|
544 | 3,847 |
mp-4584
| -1.648195 | 1.3067 |
Tl3BO3
| 0 |
['Tl', 'B', 'O']
|
# generated using pymatgen
data_Tl3BO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42539654
_cell_length_b 9.42539654
_cell_length_c 3.88735200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000379
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3BO3
_chemical_formula_sum 'Tl6 B2 O6'
_cell_volume 299.07750173
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.69683500 0.64565600 0.75000000 1
Tl Tl1 1 0.05117900 0.69683500 0.25000000 1
Tl Tl2 1 0.64565600 0.94882100 0.25000000 1
Tl Tl3 1 0.35434400 0.05117900 0.75000000 1
Tl Tl4 1 0.94882100 0.30316500 0.75000000 1
Tl Tl5 1 0.30316500 0.35434400 0.25000000 1
B B6 1 0.33333300 0.66666700 0.75000000 1
B B7 1 0.66666700 0.33333300 0.25000000 1
O O8 1 0.43476700 0.83674300 0.75000000 1
O O9 1 0.59802400 0.43476700 0.25000000 1
O O10 1 0.83674300 0.40197600 0.25000000 1
O O11 1 0.16325700 0.59802400 0.75000000 1
O O12 1 0.56523300 0.16325700 0.25000000 1
O O13 1 0.40197600 0.56523300 0.75000000 1
| 176 | 176 |
# generated using pymatgen
data_Tl3BO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42539654
_cell_length_b 9.42539654
_cell_length_c 3.88735200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3BO3
_chemical_formula_sum 'Tl6 B2 O6'
_cell_volume 299.07751316
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.69683500 0.64565600 0.75000000 1.0
Tl Tl1 1 0.05117900 0.69683500 0.25000000 1.0
Tl Tl2 1 0.64565600 0.94882100 0.25000000 1.0
Tl Tl3 1 0.35434400 0.05117900 0.75000000 1.0
Tl Tl4 1 0.94882100 0.30316500 0.75000000 1.0
Tl Tl5 1 0.30316500 0.35434400 0.25000000 1.0
B B6 1 0.33333333 0.66666667 0.75000000 1.0
B B7 1 0.66666667 0.33333333 0.25000000 1.0
O O8 1 0.43476700 0.83674300 0.75000000 1.0
O O9 1 0.59802400 0.43476700 0.25000000 1.0
O O10 1 0.83674300 0.40197600 0.25000000 1.0
O O11 1 0.16325700 0.59802400 0.75000000 1.0
O O12 1 0.56523300 0.16325700 0.25000000 1.0
O O13 1 0.40197600 0.56523300 0.75000000 1.0
|
545 | 44,314 |
mp-21409
| -0.833315 | 0.0001 |
Zn(InS2)2
| 0.074968 |
['Zn', 'In', 'S']
|
# generated using pymatgen
data_Zn(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92356082
_cell_length_b 3.92356082
_cell_length_c 26.60876900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998006
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(InS2)2
_chemical_formula_sum 'Zn2 In4 S8'
_cell_volume 354.74499749
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.33333300 0.66666700 0.57836900 1
Zn Zn1 1 0.66666700 0.33333300 0.42163100 1
In In2 1 0.33333300 0.66666700 0.10612400 1
In In3 1 0.66666700 0.33333300 0.89387600 1
In In4 1 0.00000000 0.00000000 0.74242300 1
In In5 1 0.00000000 0.00000000 0.25757700 1
S S6 1 0.66666700 0.33333300 0.57183200 1
S S7 1 0.33333300 0.66666700 0.19673100 1
S S8 1 0.66666700 0.33333300 0.06332300 1
S S9 1 0.33333300 0.66666700 0.93667700 1
S S10 1 0.66666700 0.33333300 0.80326900 1
S S11 1 0.66666700 0.33333300 0.30305100 1
S S12 1 0.33333300 0.66666700 0.42816800 1
S S13 1 0.33333300 0.66666700 0.69694900 1
| 164 | 164 |
# generated using pymatgen
data_Zn(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92356082
_cell_length_b 3.92356082
_cell_length_c 26.60876900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(InS2)2
_chemical_formula_sum 'Zn2 In4 S8'
_cell_volume 354.74492665
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.33333333 0.66666667 0.57836900 1.0
Zn Zn1 1 0.66666667 0.33333333 0.42163100 1.0
In In2 1 0.33333333 0.66666667 0.10612400 1.0
In In3 1 0.66666667 0.33333333 0.89387600 1.0
In In4 1 0.00000000 0.00000000 0.74242300 1.0
In In5 1 0.00000000 0.00000000 0.25757700 1.0
S S6 1 0.66666667 0.33333333 0.57183200 1.0
S S7 1 0.33333333 0.66666667 0.19673100 1.0
S S8 1 0.66666667 0.33333333 0.06332300 1.0
S S9 1 0.33333333 0.66666667 0.93667700 1.0
S S10 1 0.66666667 0.33333333 0.80326900 1.0
S S11 1 0.66666667 0.33333333 0.30305100 1.0
S S12 1 0.33333333 0.66666667 0.42816800 1.0
S S13 1 0.33333333 0.66666667 0.69694900 1.0
|
546 | 14,745 |
mp-16478
| -0.816963 | 0 |
Tb2Si5Ru3
| 0 |
['Ru', 'Si', 'Tb']
|
# generated using pymatgen
data_Tb2Si5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26098971
_cell_length_b 8.26098971
_cell_length_c 8.26098971
_cell_angle_alpha 140.14976388
_cell_angle_beta 108.40790696
_cell_angle_gamma 85.21011216
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Si5Ru3
_chemical_formula_sum 'Tb4 Si10 Ru6'
_cell_volume 330.84763250
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.09752700 0.86502200 0.23250400 1
Tb Tb1 1 0.90247300 0.13497800 0.76749600 1
Tb Tb2 1 0.36748200 0.63497800 0.73250400 1
Tb Tb3 1 0.63251800 0.36502200 0.26749600 1
Si Si4 1 0.00000000 0.75000000 0.75000000 1
Si Si5 1 0.00000000 0.25000000 0.25000000 1
Si Si6 1 0.29193200 0.04193200 0.75000000 1
Si Si7 1 0.70806800 0.45806800 0.75000000 1
Si Si8 1 0.70806800 0.95806800 0.25000000 1
Si Si9 1 0.29193200 0.54193200 0.25000000 1
Si Si10 1 0.76436300 0.59582800 0.16853400 1
Si Si11 1 0.42729400 0.09582800 0.33146600 1
Si Si12 1 0.57270600 0.90417200 0.66853400 1
Si Si13 1 0.23563700 0.40417200 0.83146600 1
Ru Ru14 1 0.23885500 0.14600200 0.09285300 1
Ru Ru15 1 0.50000000 0.25000000 0.75000000 1
Ru Ru16 1 0.05314900 0.64600200 0.40714700 1
Ru Ru17 1 0.94685100 0.35399800 0.59285300 1
Ru Ru18 1 0.76114500 0.85399800 0.90714700 1
Ru Ru19 1 0.50000000 0.75000000 0.25000000 1
| 72 | 72 |
# generated using pymatgen
data_Tb2Si5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63055400
_cell_length_b 9.66373400
_cell_length_c 12.16079400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Si5Ru3
_chemical_formula_sum 'Tb8 Si20 Ru12'
_cell_volume 661.69526525
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.23250500 0.86502300 1.0
Tb Tb1 1 0.50000000 0.76749500 0.13497700 1.0
Tb Tb2 1 0.00000000 0.23250500 0.13497700 1.0
Tb Tb3 1 0.00000000 0.76749500 0.86502300 1.0
Tb Tb4 1 0.00000000 0.73250500 0.36502300 1.0
Tb Tb5 1 0.00000000 0.26749500 0.63497700 1.0
Tb Tb6 1 0.50000000 0.73250500 0.63497700 1.0
Tb Tb7 1 0.50000000 0.26749500 0.36502300 1.0
Si Si8 1 0.25000000 0.00000000 0.00000000 1.0
Si Si9 1 0.75000000 0.00000000 0.00000000 1.0
Si Si10 1 0.75000000 0.50000000 0.79193250 1.0
Si Si11 1 0.75000000 0.50000000 0.20806750 1.0
Si Si12 1 0.25000000 0.50000000 0.20806750 1.0
Si Si13 1 0.25000000 0.50000000 0.79193250 1.0
Si Si14 1 0.00000000 0.66853500 0.09582900 1.0
Si Si15 1 0.50000000 0.33146500 0.09582900 1.0
Si Si16 1 0.50000000 0.66853500 0.90417100 1.0
Si Si17 1 0.00000000 0.33146500 0.90417100 1.0
Si Si18 1 0.75000000 0.50000000 0.50000000 1.0
Si Si19 1 0.25000000 0.50000000 0.50000000 1.0
Si Si20 1 0.25000000 0.00000000 0.29193250 1.0
Si Si21 1 0.25000000 0.00000000 0.70806750 1.0
Si Si22 1 0.75000000 0.00000000 0.70806750 1.0
Si Si23 1 0.75000000 0.00000000 0.29193250 1.0
Si Si24 1 0.50000000 0.16853500 0.59582900 1.0
Si Si25 1 0.00000000 0.83146500 0.59582900 1.0
Si Si26 1 0.00000000 0.16853500 0.40417100 1.0
Si Si27 1 0.50000000 0.83146500 0.40417100 1.0
Ru Ru28 1 0.00000000 0.59285350 0.64600250 1.0
Ru Ru29 1 0.75000000 0.50000000 0.00000000 1.0
Ru Ru30 1 0.50000000 0.40714650 0.64600250 1.0
Ru Ru31 1 0.50000000 0.59285350 0.35399750 1.0
Ru Ru32 1 0.00000000 0.40714650 0.35399750 1.0
Ru Ru33 1 0.25000000 0.50000000 0.00000000 1.0
Ru Ru34 1 0.50000000 0.09285350 0.14600250 1.0
Ru Ru35 1 0.25000000 0.00000000 0.50000000 1.0
Ru Ru36 1 0.00000000 0.90714650 0.14600250 1.0
Ru Ru37 1 0.00000000 0.09285350 0.85399750 1.0
Ru Ru38 1 0.50000000 0.90714650 0.85399750 1.0
Ru Ru39 1 0.75000000 0.00000000 0.50000000 1.0
|
547 | 41,654 |
mp-1206629
| -0.54378 | 0 |
Tb2Ge6Pt
| 0.061064 |
['Ge', 'Pt', 'Tb']
|
# generated using pymatgen
data_Tb2Ge6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09646000
_cell_length_b 4.12504200
_cell_length_c 11.22775554
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.51107592
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Ge6Pt
_chemical_formula_sum 'Tb2 Ge6 Pt1'
_cell_volume 186.54370410
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.77794800 0.50000000 0.55589600 1
Tb Tb1 1 0.11660100 0.50000000 0.23320200 1
Ge Ge2 1 0.49354900 0.50000000 0.98709900 1
Ge Ge3 1 0.37988400 0.50000000 0.75976700 1
Ge Ge4 1 0.99273200 0.00000000 0.98546500 1
Ge Ge5 1 0.87880200 0.00000000 0.75760400 1
Ge Ge6 1 0.66929600 0.00000000 0.33859100 1
Ge Ge7 1 0.23934200 0.00000000 0.47868500 1
Pt Pt8 1 0.55884500 0.00000000 0.11769000 1
| 38 | 38 |
# generated using pymatgen
data_Tb2Ge6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09646000
_cell_length_b 22.07869999
_cell_length_c 4.12504200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Ge6Pt
_chemical_formula_sum 'Tb4 Ge12 Pt2'
_cell_volume 373.08740807
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.27794800 0.50000000 1.0
Tb Tb1 1 0.00000000 0.11660100 0.50000000 1.0
Tb Tb2 1 0.00000000 0.77794800 0.50000000 1.0
Tb Tb3 1 0.50000000 0.61660100 0.50000000 1.0
Ge Ge4 1 0.00000000 0.49354950 0.50000000 1.0
Ge Ge5 1 0.00000000 0.37988350 0.50000000 1.0
Ge Ge6 1 0.50000000 0.49273250 0.00000000 1.0
Ge Ge7 1 0.50000000 0.37880200 0.00000000 1.0
Ge Ge8 1 0.50000000 0.16929550 0.00000000 1.0
Ge Ge9 1 0.00000000 0.23934250 0.00000000 1.0
Ge Ge10 1 0.50000000 0.99354950 0.50000000 1.0
Ge Ge11 1 0.50000000 0.87988350 0.50000000 1.0
Ge Ge12 1 0.00000000 0.99273250 0.00000000 1.0
Ge Ge13 1 0.00000000 0.87880200 0.00000000 1.0
Ge Ge14 1 0.00000000 0.66929550 0.00000000 1.0
Ge Ge15 1 0.50000000 0.73934250 0.00000000 1.0
Pt Pt16 1 0.50000000 0.05884500 0.00000000 1.0
Pt Pt17 1 0.00000000 0.55884500 0.00000000 1.0
|
548 | 44,629 |
mp-1113577
| -1.556025 | 1.4771 |
Cs2AlAgBr6
| 0.078046 |
['Ag', 'Al', 'Br', 'Cs']
|
# generated using pymatgen
data_Cs2AlAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73385031
_cell_length_b 7.73385031
_cell_length_c 7.73385031
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AlAgBr6
_chemical_formula_sum 'Cs2 Al1 Ag1 Br6'
_cell_volume 327.09378202
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Br Br4 1 0.76629500 0.23370500 0.23370500 1
Br Br5 1 0.23370500 0.23370500 0.76629500 1
Br Br6 1 0.23370500 0.76629500 0.76629500 1
Br Br7 1 0.23370500 0.76629500 0.23370500 1
Br Br8 1 0.76629500 0.23370500 0.76629500 1
Br Br9 1 0.76629500 0.76629500 0.23370500 1
| 225 | 225 |
# generated using pymatgen
data_Cs2AlAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.93731600
_cell_length_b 10.93731600
_cell_length_c 10.93731600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AlAgBr6
_chemical_formula_sum 'Cs8 Al4 Ag4 Br24'
_cell_volume 1308.37512726
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Al Al8 1 0.00000000 0.00000000 0.00000000 1.0
Al Al9 1 0.00000000 0.50000000 0.50000000 1.0
Al Al10 1 0.50000000 0.00000000 0.50000000 1.0
Al Al11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
Br Br16 1 0.00000000 0.23370500 0.00000000 1.0
Br Br17 1 0.73370500 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.76629500 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.73370500 1.0
Br Br20 1 0.00000000 0.50000000 0.26629500 1.0
Br Br21 1 0.76629500 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.73370500 0.50000000 1.0
Br Br23 1 0.73370500 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.26629500 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.23370500 1.0
Br Br26 1 0.00000000 0.00000000 0.76629500 1.0
Br Br27 1 0.76629500 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.23370500 0.50000000 1.0
Br Br29 1 0.23370500 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.76629500 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.23370500 1.0
Br Br32 1 0.50000000 0.50000000 0.76629500 1.0
Br Br33 1 0.26629500 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.73370500 0.00000000 1.0
Br Br35 1 0.23370500 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.26629500 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.73370500 1.0
Br Br38 1 0.50000000 0.00000000 0.26629500 1.0
Br Br39 1 0.26629500 0.50000000 0.00000000 1.0
|
549 | 10,074 |
mp-1105716
| -0.867498 | 0 |
YGe2Pt
| 0 |
['Ge', 'Pt', 'Y']
|
# generated using pymatgen
data_YGe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36751600
_cell_length_b 8.80042800
_cell_length_c 9.56144274
_cell_angle_alpha 117.40027071
_cell_angle_beta 103.20242650
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGe2Pt
_chemical_formula_sum 'Y4 Ge8 Pt4'
_cell_volume 315.29362727
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.26216300 0.00000000 1
Y Y1 1 0.00000000 0.73783700 0.00000000 1
Y Y2 1 0.79727800 0.29727800 0.59455600 1
Y Y3 1 0.20272200 0.70272200 0.40544400 1
Ge Ge4 1 0.42599700 0.92599700 0.85199400 1
Ge Ge5 1 0.57400300 0.07400300 0.14800600 1
Ge Ge6 1 0.42582100 0.42582100 0.85164200 1
Ge Ge7 1 0.57417900 0.57417900 0.14835800 1
Ge Ge8 1 0.19907500 0.04866400 0.39815000 1
Ge Ge9 1 0.80092500 0.95133600 0.60185000 1
Ge Ge10 1 0.19907500 0.34948600 0.39815000 1
Ge Ge11 1 0.80092500 0.65051400 0.60185000 1
Pt Pt12 1 0.35168900 0.10155900 0.70337800 1
Pt Pt13 1 0.64831100 0.89844100 0.29662200 1
Pt Pt14 1 0.35168900 0.60181900 0.70337800 1
Pt Pt15 1 0.64831100 0.39818100 0.29662200 1
| 71 | 71 |
# generated using pymatgen
data_YGe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36751600
_cell_length_b 8.80042800
_cell_length_c 16.40615799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGe2Pt
_chemical_formula_sum 'Y8 Ge16 Pt8'
_cell_volume 630.58725432
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.26216300 0.00000000 1.0
Y Y1 1 0.00000000 0.73783700 0.00000000 1.0
Y Y2 1 0.50000000 0.00000000 0.29727800 1.0
Y Y3 1 0.00000000 0.50000000 0.20272200 1.0
Y Y4 1 0.50000000 0.76216300 0.50000000 1.0
Y Y5 1 0.50000000 0.23783700 0.50000000 1.0
Y Y6 1 0.00000000 0.50000000 0.79727800 1.0
Y Y7 1 0.50000000 0.00000000 0.70272200 1.0
Ge Ge8 1 0.00000000 0.50000000 0.42599700 1.0
Ge Ge9 1 0.50000000 0.00000000 0.07400300 1.0
Ge Ge10 1 0.00000000 0.00000000 0.42582100 1.0
Ge Ge11 1 0.50000000 0.50000000 0.07417900 1.0
Ge Ge12 1 0.00000000 0.84958900 0.19907500 1.0
Ge Ge13 1 0.50000000 0.65041100 0.30092500 1.0
Ge Ge14 1 0.00000000 0.15041100 0.19907500 1.0
Ge Ge15 1 0.50000000 0.34958900 0.30092500 1.0
Ge Ge16 1 0.50000000 0.00000000 0.92599700 1.0
Ge Ge17 1 0.00000000 0.50000000 0.57400300 1.0
Ge Ge18 1 0.50000000 0.50000000 0.92582100 1.0
Ge Ge19 1 0.00000000 0.00000000 0.57417900 1.0
Ge Ge20 1 0.50000000 0.34958900 0.69907500 1.0
Ge Ge21 1 0.00000000 0.15041100 0.80092500 1.0
Ge Ge22 1 0.50000000 0.65041100 0.69907500 1.0
Ge Ge23 1 0.00000000 0.84958900 0.80092500 1.0
Pt Pt24 1 0.00000000 0.74987000 0.35168900 1.0
Pt Pt25 1 0.50000000 0.75013000 0.14831100 1.0
Pt Pt26 1 0.00000000 0.25013000 0.35168900 1.0
Pt Pt27 1 0.50000000 0.24987000 0.14831100 1.0
Pt Pt28 1 0.50000000 0.24987000 0.85168900 1.0
Pt Pt29 1 0.00000000 0.25013000 0.64831100 1.0
Pt Pt30 1 0.50000000 0.75013000 0.85168900 1.0
Pt Pt31 1 0.00000000 0.74987000 0.64831100 1.0
|
550 | 36,169 |
mp-1215437
| -0.016355 | 0 |
ZnAg
| 0.038174 |
['Ag', 'Zn']
|
# generated using pymatgen
data_ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84132265
_cell_length_b 2.84132265
_cell_length_c 4.52463700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.81535070
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAg
_chemical_formula_sum 'Zn1 Ag1'
_cell_volume 33.41761577
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.50000000 1
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1
| 65 | 65 |
# generated using pymatgen
data_ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10266600
_cell_length_b 4.76087400
_cell_length_c 4.52463700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAg
_chemical_formula_sum 'Zn2 Ag2'
_cell_volume 66.83523165
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn1 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag3 1 0.50000000 0.50000000 0.00000000 1.0
|
551 | 30,064 |
mp-11570
| -0.441318 | 0 |
TbSn3
| 0.019349 |
['Sn', 'Tb']
|
# generated using pymatgen
data_TbSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72631300
_cell_length_b 4.72631300
_cell_length_c 4.72631300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSn3
_chemical_formula_sum 'Tb1 Sn3'
_cell_volume 105.57654320
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.00000000 0.50000000 0.50000000 1
Sn Sn2 1 0.50000000 0.50000000 0.00000000 1
Sn Sn3 1 0.50000000 0.00000000 0.50000000 1
| 221 | 221 |
# generated using pymatgen
data_TbSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72631300
_cell_length_b 4.72631300
_cell_length_c 4.72631300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSn3
_chemical_formula_sum 'Tb1 Sn3'
_cell_volume 105.57654320
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn1 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn2 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn3 1 0.50000000 0.00000000 0.50000000 1.0
|
552 | 16,493 |
mp-9870
| -3.060165 | 2.691 |
K3Ta3(BO6)2
| 0 |
['B', 'K', 'O', 'Ta']
|
# generated using pymatgen
data_K3Ta3(BO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88869640
_cell_length_b 8.88869640
_cell_length_c 3.94721100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000295
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Ta3(BO6)2
_chemical_formula_sum 'K3 Ta3 B2 O12'
_cell_volume 270.08291136
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.40386700 0.00000000 0.50000000 1
K K1 1 0.59613300 0.59613300 0.50000000 1
K K2 1 0.00000000 0.40386700 0.50000000 1
Ta Ta3 1 0.75337900 0.00000000 0.00000000 1
Ta Ta4 1 0.24662100 0.24662100 0.00000000 1
Ta Ta5 1 0.00000000 0.75337900 0.00000000 1
B B6 1 0.33333300 0.66666700 0.00000000 1
B B7 1 0.66666700 0.33333300 0.00000000 1
O O8 1 0.81144300 0.49677900 0.00000000 1
O O9 1 0.49677900 0.81144300 0.00000000 1
O O10 1 0.18855700 0.68533700 0.00000000 1
O O11 1 0.31466300 0.50322100 0.00000000 1
O O12 1 0.50322100 0.31466300 0.00000000 1
O O13 1 0.68533700 0.18855700 0.00000000 1
O O14 1 0.73694300 0.00000000 0.50000000 1
O O15 1 0.26305700 0.26305700 0.50000000 1
O O16 1 0.00000000 0.73694300 0.50000000 1
O O17 1 0.17900600 0.00000000 0.00000000 1
O O18 1 0.82099400 0.82099400 0.00000000 1
O O19 1 0.00000000 0.17900600 0.00000000 1
| 189 | 189 |
# generated using pymatgen
data_K3Ta3(BO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88869640
_cell_length_b 8.88869640
_cell_length_c 3.94721100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Ta3(BO6)2
_chemical_formula_sum 'K3 Ta3 B2 O12'
_cell_volume 270.08291962
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.40386700 0.00000000 0.50000000 1.0
K K1 1 0.59613300 0.59613300 0.50000000 1.0
K K2 1 0.00000000 0.40386700 0.50000000 1.0
Ta Ta3 1 0.75337900 0.00000000 0.00000000 1.0
Ta Ta4 1 0.24662100 0.24662100 0.00000000 1.0
Ta Ta5 1 0.00000000 0.75337900 0.00000000 1.0
B B6 1 0.33333333 0.66666667 0.00000000 1.0
B B7 1 0.66666667 0.33333333 0.00000000 1.0
O O8 1 0.81144300 0.49677900 0.00000000 1.0
O O9 1 0.49677900 0.81144300 0.00000000 1.0
O O10 1 0.18855700 0.68533600 0.00000000 1.0
O O11 1 0.31466400 0.50322100 0.00000000 1.0
O O12 1 0.50322100 0.31466400 0.00000000 1.0
O O13 1 0.68533600 0.18855700 0.00000000 1.0
O O14 1 0.73694300 0.00000000 0.50000000 1.0
O O15 1 0.26305700 0.26305700 0.50000000 1.0
O O16 1 0.00000000 0.73694300 0.50000000 1.0
O O17 1 0.17900600 0.00000000 0.00000000 1.0
O O18 1 0.82099400 0.82099400 0.00000000 1.0
O O19 1 0.00000000 0.17900600 0.00000000 1.0
|
553 | 4,884 |
mp-559161
| -2.614669 | 0 |
CrCdF6
| 0 |
['Cd', 'Cr', 'F']
|
# generated using pymatgen
data_CrCdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67561756
_cell_length_b 5.67561756
_cell_length_c 5.67561725
_cell_angle_alpha 55.73532945
_cell_angle_beta 55.73532945
_cell_angle_gamma 55.73531846
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCdF6
_chemical_formula_sum 'Cr1 Cd1 F6'
_cell_volume 116.49017572
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.09082800 0.35325800 0.78227600 1
F F3 1 0.78227600 0.09082800 0.35325800 1
F F4 1 0.64674200 0.21772400 0.90917200 1
F F5 1 0.21772400 0.90917200 0.64674200 1
F F6 1 0.90917200 0.64674200 0.21772400 1
F F7 1 0.35325800 0.78227600 0.09082800 1
| 148 | 148 |
# generated using pymatgen
data_CrCdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30591841
_cell_length_b 5.30591841
_cell_length_c 14.33371504
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCdF6
_chemical_formula_sum 'Cr3 Cd3 F18'
_cell_volume 349.47050901
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr1 1 0.66666667 0.33333333 0.33333333 1.0
Cr Cr2 1 0.33333333 0.66666667 0.66666667 1.0
Cd Cd3 1 0.33333333 0.66666667 0.16666667 1.0
Cd Cd4 1 1.00000000 0.00000000 0.50000000 1.0
Cd Cd5 1 0.66666667 0.33333333 0.83333333 1.0
F F6 1 0.38886267 0.04015533 0.25787933 1.0
F F7 1 0.65129267 0.61113733 0.25787933 1.0
F F8 1 0.70682200 0.98462600 0.07545400 1.0
F F9 1 0.01537400 0.72219600 0.07545400 1.0
F F10 1 0.27780400 0.29317800 0.07545400 1.0
F F11 1 0.95984467 0.34870733 0.25787933 1.0
F F12 1 0.05552933 0.37348867 0.59121267 1.0
F F13 1 0.31795933 0.94447067 0.59121267 1.0
F F14 1 0.37348867 0.31795933 0.40878733 1.0
F F15 1 0.68204067 0.05552933 0.40878733 1.0
F F16 1 0.94447067 0.62651133 0.40878733 1.0
F F17 1 0.62651133 0.68204067 0.59121267 1.0
F F18 1 0.72219600 0.70682200 0.92454600 1.0
F F19 1 0.98462600 0.27780400 0.92454600 1.0
F F20 1 0.04015533 0.65129267 0.74212067 1.0
F F21 1 0.34870733 0.38886267 0.74212067 1.0
F F22 1 0.61113733 0.95984467 0.74212067 1.0
F F23 1 0.29317800 0.01537400 0.92454600 1.0
|
554 | 40,681 |
mp-1216950
| -0.367926 | 0 |
TiCoNiSn
| 0.058115 |
['Co', 'Ni', 'Sn', 'Ti']
|
# generated using pymatgen
data_TiCoNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31091892
_cell_length_b 4.31091892
_cell_length_c 4.31091892
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCoNiSn
_chemical_formula_sum 'Ti1 Co1 Ni1 Sn1'
_cell_volume 56.64930233
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
Co Co1 1 0.25000000 0.25000000 0.25000000 1
Ni Ni2 1 0.75000000 0.75000000 0.75000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
| 216 | 216 |
# generated using pymatgen
data_TiCoNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09656000
_cell_length_b 6.09656000
_cell_length_c 6.09656000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCoNiSn
_chemical_formula_sum 'Ti4 Co4 Ni4 Sn4'
_cell_volume 226.59720964
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti1 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.50000000 1.0
Co Co4 1 0.75000000 0.25000000 0.25000000 1.0
Co Co5 1 0.75000000 0.75000000 0.75000000 1.0
Co Co6 1 0.25000000 0.25000000 0.75000000 1.0
Co Co7 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni8 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni9 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni10 1 0.25000000 0.75000000 0.75000000 1.0
Ni Ni11 1 0.25000000 0.25000000 0.25000000 1.0
Sn Sn12 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.50000000 0.00000000 1.0
|
555 | 5,874 |
mp-567636
| -0.275223 | 0.5303 |
VFeSb
| 0 |
['V', 'Fe', 'Sb']
|
# generated using pymatgen
data_VFeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09362783
_cell_length_b 4.09362783
_cell_length_c 4.09362783
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VFeSb
_chemical_formula_sum 'V1 Fe1 Sb1'
_cell_volume 48.50763180
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.25000000 0.25000000 0.25000000 1
Sb Sb2 1 0.50000000 0.50000000 0.50000000 1
| 216 | 216 |
# generated using pymatgen
data_VFeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78926400
_cell_length_b 5.78926400
_cell_length_c 5.78926400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VFeSb
_chemical_formula_sum 'V4 Fe4 Sb4'
_cell_volume 194.03052684
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.00000000 0.50000000 0.50000000 1.0
V V2 1 0.50000000 0.00000000 0.50000000 1.0
V V3 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe5 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe6 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.25000000 0.75000000 0.25000000 1.0
Sb Sb8 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb9 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb10 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb11 1 0.50000000 0.50000000 0.50000000 1.0
|
556 | 12,470 |
mp-867913
| -0.600565 | 0 |
LiHo2Ir
| 0 |
['Ho', 'Ir', 'Li']
|
# generated using pymatgen
data_LiHo2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89440788
_cell_length_b 4.89440788
_cell_length_c 4.89440788
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHo2Ir
_chemical_formula_sum 'Li1 Ho2 Ir1'
_cell_volume 82.90590760
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.25000000 0.25000000 0.25000000 1
Ho Ho2 1 0.75000000 0.75000000 0.75000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 |
# generated using pymatgen
data_LiHo2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92173800
_cell_length_b 6.92173800
_cell_length_c 6.92173800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHo2Ir
_chemical_formula_sum 'Li4 Ho8 Ir4'
_cell_volume 331.62363093
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho4 1 0.75000000 0.25000000 0.75000000 1.0
Ho Ho5 1 0.75000000 0.25000000 0.25000000 1.0
Ho Ho6 1 0.75000000 0.75000000 0.25000000 1.0
Ho Ho7 1 0.75000000 0.75000000 0.75000000 1.0
Ho Ho8 1 0.25000000 0.25000000 0.25000000 1.0
Ho Ho9 1 0.25000000 0.25000000 0.75000000 1.0
Ho Ho10 1 0.25000000 0.75000000 0.75000000 1.0
Ho Ho11 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir12 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.00000000 0.00000000 1.0
|
557 | 16,062 |
mp-1103038
| -0.48853 | 0 |
SiIr2
| 0 |
['Ir', 'Si']
|
# generated using pymatgen
data_SiIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01758400
_cell_length_b 5.32718900
_cell_length_c 7.73703000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiIr2
_chemical_formula_sum 'Si4 Ir8'
_cell_volume 165.59123750
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.25000000 0.29240100 0.89892000 1
Si Si1 1 0.25000000 0.79240100 0.60108000 1
Si Si2 1 0.75000000 0.70759900 0.10108000 1
Si Si3 1 0.75000000 0.20759900 0.39892000 1
Ir Ir4 1 0.25000000 0.84063500 0.92428500 1
Ir Ir5 1 0.25000000 0.34063500 0.57571500 1
Ir Ir6 1 0.75000000 0.15936500 0.07571500 1
Ir Ir7 1 0.75000000 0.65936500 0.42428500 1
Ir Ir8 1 0.25000000 0.97810800 0.30062200 1
Ir Ir9 1 0.25000000 0.47810800 0.19937800 1
Ir Ir10 1 0.75000000 0.02189200 0.69937800 1
Ir Ir11 1 0.75000000 0.52189200 0.80062200 1
| 62 | 62 |
# generated using pymatgen
data_SiIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01758400
_cell_length_b 5.32718900
_cell_length_c 7.73703000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiIr2
_chemical_formula_sum 'Si4 Ir8'
_cell_volume 165.59123750
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.25000000 0.79240100 0.39892000 1.0
Si Si1 1 0.25000000 0.29240100 0.10108000 1.0
Si Si2 1 0.75000000 0.20759900 0.60108000 1.0
Si Si3 1 0.75000000 0.70759900 0.89892000 1.0
Ir Ir4 1 0.25000000 0.34063500 0.42428500 1.0
Ir Ir5 1 0.25000000 0.84063500 0.07571500 1.0
Ir Ir6 1 0.75000000 0.65936500 0.57571500 1.0
Ir Ir7 1 0.75000000 0.15936500 0.92428500 1.0
Ir Ir8 1 0.25000000 0.47810800 0.80062200 1.0
Ir Ir9 1 0.25000000 0.97810800 0.69937800 1.0
Ir Ir10 1 0.75000000 0.52189200 0.19937800 1.0
Ir Ir11 1 0.75000000 0.02189200 0.30062200 1.0
|
558 | 2,261 |
mp-171
| -0.242144 | 0 |
VNi3
| 0 |
['V', 'Ni']
|
# generated using pymatgen
data_VNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37581627
_cell_length_b 4.37581627
_cell_length_c 4.37581627
_cell_angle_alpha 132.50404890
_cell_angle_beta 132.50404890
_cell_angle_gamma 69.43409204
_symmetry_Int_Tables_number 1
_chemical_formula_structural VNi3
_chemical_formula_sum 'V1 Ni3'
_cell_volume 44.67760187
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.75000000 0.25000000 0.50000000 1
Ni Ni2 1 0.25000000 0.75000000 0.50000000 1
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1
| 139 | 139 |
# generated using pymatgen
data_VNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52440800
_cell_length_b 3.52440800
_cell_length_c 7.19362000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VNi3
_chemical_formula_sum 'V2 Ni6'
_cell_volume 89.35520357
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni4 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.25000000 1.0
Ni Ni6 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni7 1 0.00000000 0.00000000 0.50000000 1.0
|
559 | 2,491 |
mp-989737
| 0 | 0 |
Ag
| 0 |
['Ag']
|
# generated using pymatgen
data_Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40271219
_cell_length_b 7.40271219
_cell_length_c 7.40271154
_cell_angle_alpha 22.95551321
_cell_angle_beta 22.95551321
_cell_angle_gamma 22.95551104
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag
_chemical_formula_sum Ag3
_cell_volume 54.15477716
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.77771900 0.77771900 0.77771900 1
Ag Ag2 1 0.22228100 0.22228100 0.22228100 1
| 166 | 166 |
# generated using pymatgen
data_Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94609407
_cell_length_b 2.94609407
_cell_length_c 21.61395128
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag
_chemical_formula_sum Ag9
_cell_volume 162.46432861
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag1 1 0.00000000 0.00000000 0.77771900 1.0
Ag Ag2 1 0.33333333 0.66666667 0.88894767 1.0
Ag Ag3 1 0.66666667 0.33333333 0.33333333 1.0
Ag Ag4 1 0.66666667 0.33333333 0.11105233 1.0
Ag Ag5 1 0.00000000 0.00000000 0.22228100 1.0
Ag Ag6 1 0.33333333 0.66666667 0.66666667 1.0
Ag Ag7 1 0.33333333 0.66666667 0.44438567 1.0
Ag Ag8 1 0.66666667 0.33333333 0.55561433 1.0
|
560 | 2,018 |
mp-1025365
| -0.410426 | 0 |
Sc(VGa2)2
| 0 |
['Sc', 'V', 'Ga']
|
# generated using pymatgen
data_Sc(VGa2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28612573
_cell_length_b 5.28612573
_cell_length_c 5.28612573
_cell_angle_alpha 104.02228011
_cell_angle_beta 104.02228011
_cell_angle_gamma 121.02430392
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(VGa2)2
_chemical_formula_sum 'Sc1 V2 Ga4'
_cell_volume 110.18340614
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
V V1 1 0.25000000 0.75000000 0.50000000 1
V V2 1 0.75000000 0.25000000 0.50000000 1
Ga Ga3 1 0.29996400 0.29996400 0.59992900 1
Ga Ga4 1 0.70003600 0.70003600 0.40007100 1
Ga Ga5 1 0.70003600 0.29996400 0.00000000 1
Ga Ga6 1 0.29996400 0.70003600 0.00000000 1
| 139 | 139 |
# generated using pymatgen
data_Sc(VGa2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50730800
_cell_length_b 6.50730800
_cell_length_c 5.20407400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(VGa2)2
_chemical_formula_sum 'Sc2 V4 Ga8'
_cell_volume 220.36681202
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1.0
V V2 1 0.50000000 0.00000000 0.75000000 1.0
V V3 1 0.50000000 0.00000000 0.25000000 1.0
V V4 1 0.00000000 0.50000000 0.25000000 1.0
V V5 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga6 1 0.29996450 0.29996450 0.00000000 1.0
Ga Ga7 1 0.20003550 0.20003550 0.50000000 1.0
Ga Ga8 1 0.29996450 0.70003550 0.00000000 1.0
Ga Ga9 1 0.20003550 0.79996450 0.50000000 1.0
Ga Ga10 1 0.79996450 0.79996450 0.50000000 1.0
Ga Ga11 1 0.70003550 0.70003550 0.00000000 1.0
Ga Ga12 1 0.79996450 0.20003550 0.50000000 1.0
Ga Ga13 1 0.70003550 0.29996450 0.00000000 1.0
|
561 | 26,793 |
mp-1246370
| -0.753131 | 0.9788 |
Sr4GeN4
| 0.010901 |
['Ge', 'N', 'Sr']
|
# generated using pymatgen
data_Sr4GeN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88677432
_cell_length_b 6.76663730
_cell_length_c 8.57643771
_cell_angle_alpha 74.15569271
_cell_angle_beta 82.30194549
_cell_angle_gamma 60.70788692
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4GeN4
_chemical_formula_sum 'Sr8 Ge2 N8'
_cell_volume 335.31923831
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.79470400 0.61746000 0.13323200 1
Sr Sr1 1 0.20529600 0.38254000 0.86676800 1
Sr Sr2 1 0.72592200 0.23734600 0.94381700 1
Sr Sr3 1 0.27407800 0.76265400 0.05618300 1
Sr Sr4 1 0.72654400 0.53571700 0.55658500 1
Sr Sr5 1 0.27345600 0.46428300 0.44341500 1
Sr Sr6 1 0.20700100 0.91227000 0.63292000 1
Sr Sr7 1 0.79299900 0.08773000 0.36708000 1
Ge Ge8 1 0.74795000 0.87580300 0.74994400 1
Ge Ge9 1 0.25205000 0.12419700 0.25005600 1
N N10 1 0.96027000 0.72319300 0.59159600 1
N N11 1 0.03973000 0.27680700 0.40840400 1
N N12 1 0.96011600 0.81767900 0.90777300 1
N N13 1 0.03988400 0.18232100 0.09222700 1
N N14 1 0.58028100 0.71122800 0.83999000 1
N N15 1 0.41971900 0.28877200 0.16001000 1
N N16 1 0.42291200 0.79276900 0.33963800 1
N N17 1 0.57708800 0.20723100 0.66036200 1
| 15 | 15 |
# generated using pymatgen
data_Sr4GeN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76663730
_cell_length_b 12.01244835
_cell_length_c 8.57643771
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.84430729
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4GeN4
_chemical_formula_sum 'Sr16 Ge4 N16'
_cell_volume 670.64033342
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.73496600 0.85287000 0.13328800 1.0
Sr Sr1 1 0.26503400 0.14713000 0.86671200 1.0
Sr Sr2 1 0.14947100 0.88726100 0.94387300 1.0
Sr Sr3 1 0.85052900 0.11273900 0.05612700 1.0
Sr Sr4 1 0.85052900 0.88726100 0.55612700 1.0
Sr Sr5 1 0.14947100 0.11273900 0.44387300 1.0
Sr Sr6 1 0.73496600 0.14713000 0.63328800 1.0
Sr Sr7 1 0.26503400 0.85287000 0.36671200 1.0
Sr Sr8 1 0.23496600 0.35287000 0.13328800 1.0
Sr Sr9 1 0.76503400 0.64713000 0.86671200 1.0
Sr Sr10 1 0.64947100 0.38726100 0.94387300 1.0
Sr Sr11 1 0.35052900 0.61273900 0.05612700 1.0
Sr Sr12 1 0.35052900 0.38726100 0.55612700 1.0
Sr Sr13 1 0.64947100 0.61273900 0.44387300 1.0
Sr Sr14 1 0.23496600 0.64713000 0.63328800 1.0
Sr Sr15 1 0.76503400 0.35287000 0.36671200 1.0
Ge Ge16 1 0.50000000 0.87624700 0.75000000 1.0
Ge Ge17 1 0.50000000 0.12375300 0.25000000 1.0
Ge Ge18 1 0.00000000 0.37624700 0.75000000 1.0
Ge Ge19 1 0.00000000 0.62375300 0.25000000 1.0
N N20 1 0.54645000 0.77008700 0.59165200 1.0
N N21 1 0.45355000 0.22991300 0.40834800 1.0
N N22 1 0.45355000 0.77008700 0.90834800 1.0
N N23 1 0.54645000 0.22991300 0.09165200 1.0
N N24 1 0.74840950 0.96008150 0.84004600 1.0
N N25 1 0.25159050 0.03991850 0.15995400 1.0
N N26 1 0.74840950 0.03991850 0.34004600 1.0
N N27 1 0.25159050 0.96008150 0.65995400 1.0
N N28 1 0.04645000 0.27008700 0.59165200 1.0
N N29 1 0.95355000 0.72991300 0.40834800 1.0
N N30 1 0.95355000 0.27008700 0.90834800 1.0
N N31 1 0.04645000 0.72991300 0.09165200 1.0
N N32 1 0.24840950 0.46008150 0.84004600 1.0
N N33 1 0.75159050 0.53991850 0.15995400 1.0
N N34 1 0.24840950 0.53991850 0.34004600 1.0
N N35 1 0.75159050 0.46008150 0.65995400 1.0
|
562 | 5,929 |
mp-862446
| -0.747777 | 0.0336 |
TaAlRu2
| 0 |
['Ta', 'Al', 'Ru']
|
# generated using pymatgen
data_TaAlRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37990426
_cell_length_b 4.37990426
_cell_length_c 4.37990426
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAlRu2
_chemical_formula_sum 'Ta1 Al1 Ru2'
_cell_volume 59.41264032
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_TaAlRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19412001
_cell_length_b 6.19412001
_cell_length_c 6.19412001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAlRu2
_chemical_formula_sum 'Ta4 Al4 Ru8'
_cell_volume 237.65056202
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta1 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta2 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta3 1 0.50000000 0.50000000 0.00000000 1.0
Al Al4 1 0.00000000 0.50000000 0.00000000 1.0
Al Al5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.50000000 0.50000000 0.50000000 1.0
Al Al7 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
|
563 | 26,334 |
mp-30603
| -0.116453 | 0 |
ZrCu5
| 0.009781 |
['Zr', 'Cu']
|
# generated using pymatgen
data_ZrCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83568266
_cell_length_b 4.83568266
_cell_length_c 4.83568266
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCu5
_chemical_formula_sum 'Zr1 Cu5'
_cell_volume 79.95734780
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.25000000 0.25000000 0.25000000 1
Cu Cu2 1 0.62448600 0.62448600 0.12654100 1
Cu Cu3 1 0.62448600 0.12654100 0.62448600 1
Cu Cu4 1 0.12654100 0.62448600 0.62448600 1
Cu Cu5 1 0.62448600 0.62448600 0.62448600 1
| 216 | 216 |
# generated using pymatgen
data_ZrCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83868800
_cell_length_b 6.83868800
_cell_length_c 6.83868800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCu5
_chemical_formula_sum 'Zr4 Cu20'
_cell_volume 319.82939135
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr2 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu5 1 0.62448633 0.12448633 0.87551367 1.0
Cu Cu6 1 0.87551367 0.87551367 0.37551367 1.0
Cu Cu7 1 0.87551367 0.12448633 0.62448633 1.0
Cu Cu8 1 0.62448633 0.87551367 0.12448633 1.0
Cu Cu9 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu10 1 0.62448633 0.62448633 0.37551367 1.0
Cu Cu11 1 0.87551367 0.37551367 0.87551367 1.0
Cu Cu12 1 0.87551367 0.62448633 0.12448633 1.0
Cu Cu13 1 0.62448633 0.37551367 0.62448633 1.0
Cu Cu14 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu15 1 0.12448633 0.12448633 0.37551367 1.0
Cu Cu16 1 0.37551367 0.87551367 0.87551367 1.0
Cu Cu17 1 0.37551367 0.12448633 0.12448633 1.0
Cu Cu18 1 0.12448633 0.87551367 0.62448633 1.0
Cu Cu19 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu20 1 0.12448633 0.62448633 0.87551367 1.0
Cu Cu21 1 0.37551367 0.37551367 0.37551367 1.0
Cu Cu22 1 0.37551367 0.62448633 0.62448633 1.0
Cu Cu23 1 0.12448633 0.37551367 0.12448633 1.0
|
564 | 8,362 |
mp-5578
| -0.486082 | 0 |
LuB2Ru3
| 0 |
['Lu', 'B', 'Ru']
|
# generated using pymatgen
data_LuB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47648240
_cell_length_b 5.47648240
_cell_length_c 3.02717900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000486
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuB2Ru3
_chemical_formula_sum 'Lu1 B2 Ru3'
_cell_volume 78.62707238
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.66666700 0.33333300 0.00000000 1
B B2 1 0.33333300 0.66666700 0.00000000 1
Ru Ru3 1 0.50000000 0.00000000 0.50000000 1
Ru Ru4 1 0.00000000 0.50000000 0.50000000 1
Ru Ru5 1 0.50000000 0.50000000 0.50000000 1
| 191 | 191 |
# generated using pymatgen
data_LuB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47648240
_cell_length_b 5.47648240
_cell_length_c 3.02717900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuB2Ru3
_chemical_formula_sum 'Lu1 B2 Ru3'
_cell_volume 78.62707617
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.66666667 0.33333333 0.00000000 1.0
B B2 1 0.33333333 0.66666667 0.00000000 1.0
Ru Ru3 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru4 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru5 1 0.50000000 0.50000000 0.50000000 1.0
|
565 | 42,288 |
mp-1321525
| -2.436275 | 0.7295 |
LiTiCoO4
| 0.065524 |
['Co', 'Li', 'O', 'Ti']
|
# generated using pymatgen
data_LiTiCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91515630
_cell_length_b 5.96410139
_cell_length_c 5.98266097
_cell_angle_alpha 121.63484908
_cell_angle_beta 60.38346514
_cell_angle_gamma 119.73772260
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiCoO4
_chemical_formula_sum 'Li2 Ti2 Co2 O8'
_cell_volume 148.00867111
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.12102100 0.87485000 0.63286000 1
Li Li1 1 0.87897900 0.12515000 0.36714000 1
Ti Ti2 1 0.50000000 0.50000000 0.00000000 1
Ti Ti3 1 0.00000000 0.50000000 0.00000000 1
Co Co4 1 0.50000000 0.50000000 0.50000000 1
Co Co5 1 0.50000000 0.00000000 0.00000000 1
O O6 1 0.75410200 0.28394900 0.77561300 1
O O7 1 0.74085600 0.71670500 0.23504000 1
O O8 1 0.25914400 0.28329500 0.76496000 1
O O9 1 0.24589800 0.71605100 0.22438700 1
O O10 1 0.74061200 0.25850600 0.22375700 1
O O11 1 0.29422900 0.25874800 0.22408700 1
O O12 1 0.70577100 0.74125200 0.77591300 1
O O13 1 0.25938800 0.74149400 0.77624300 1
| 12 | 12 |
# generated using pymatgen
data_LiTiCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35731972
_cell_length_b 5.91515630
_cell_length_c 5.82519418
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.95714100
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiCoO4
_chemical_formula_sum 'Li4 Ti4 Co4 O16'
_cell_volume 296.01735654
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.62102100 0.50000000 0.36714000 1.0
Li Li1 1 0.87897900 0.00000000 0.63286000 1.0
Li Li2 1 0.12102100 0.00000000 0.36714000 1.0
Li Li3 1 0.37897900 0.50000000 0.63286000 1.0
Ti Ti4 1 0.75000000 0.25000000 0.00000000 1.0
Ti Ti5 1 0.75000000 0.75000000 0.00000000 1.0
Ti Ti6 1 0.25000000 0.75000000 0.00000000 1.0
Ti Ti7 1 0.25000000 0.25000000 0.00000000 1.0
Co Co8 1 0.50000000 0.00000000 0.50000000 1.0
Co Co9 1 0.50000000 0.00000000 0.00000000 1.0
Co Co10 1 0.00000000 0.50000000 0.50000000 1.0
Co Co11 1 0.00000000 0.50000000 0.00000000 1.0
O O12 1 0.75419400 0.00000000 0.22438700 1.0
O O13 1 0.74085850 0.00000000 0.76496000 1.0
O O14 1 0.75914150 0.50000000 0.23504000 1.0
O O15 1 0.74580600 0.50000000 0.77561300 1.0
O O16 1 0.51740050 0.77673650 0.77624300 1.0
O O17 1 0.51740050 0.22326350 0.77624300 1.0
O O18 1 0.98259950 0.27673650 0.22375700 1.0
O O19 1 0.98259950 0.72326350 0.22375700 1.0
O O20 1 0.25419400 0.50000000 0.22438700 1.0
O O21 1 0.24085850 0.50000000 0.76496000 1.0
O O22 1 0.25914150 0.00000000 0.23504000 1.0
O O23 1 0.24580600 0.00000000 0.77561300 1.0
O O24 1 0.01740050 0.27673650 0.77624300 1.0
O O25 1 0.01740050 0.72326350 0.77624300 1.0
O O26 1 0.48259950 0.77673650 0.22375700 1.0
O O27 1 0.48259950 0.22326350 0.22375700 1.0
|
566 | 30,327 |
mp-27359
| -2.337752 | 0 |
CsScCl3
| 0.018809 |
['Cl', 'Cs', 'Sc']
|
# generated using pymatgen
data_CsScCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64366159
_cell_length_b 7.64366159
_cell_length_c 6.00308900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999648
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsScCl3
_chemical_formula_sum 'Cs2 Sc2 Cl6'
_cell_volume 303.74443645
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.66666700 0.33333300 0.25000000 1
Cs Cs1 1 0.33333300 0.66666700 0.75000000 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Sc Sc3 1 0.00000000 0.00000000 0.50000000 1
Cl Cl4 1 0.16034100 0.32068200 0.25000000 1
Cl Cl5 1 0.67931800 0.83965900 0.25000000 1
Cl Cl6 1 0.16034100 0.83965900 0.25000000 1
Cl Cl7 1 0.83965900 0.16034100 0.75000000 1
Cl Cl8 1 0.83965900 0.67931800 0.75000000 1
Cl Cl9 1 0.32068200 0.16034100 0.75000000 1
| 194 | 194 |
# generated using pymatgen
data_CsScCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64366159
_cell_length_b 7.64366159
_cell_length_c 6.00308900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsScCl3
_chemical_formula_sum 'Cs2 Sc2 Cl6'
_cell_volume 303.74442543
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.66666667 0.33333333 0.25000000 1.0
Cs Cs1 1 0.33333333 0.66666667 0.75000000 1.0
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc3 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl4 1 0.16034100 0.32068200 0.25000000 1.0
Cl Cl5 1 0.67931800 0.83965900 0.25000000 1.0
Cl Cl6 1 0.16034100 0.83965900 0.25000000 1.0
Cl Cl7 1 0.83965900 0.16034100 0.75000000 1.0
Cl Cl8 1 0.83965900 0.67931800 0.75000000 1.0
Cl Cl9 1 0.32068200 0.16034100 0.75000000 1.0
|
567 | 28,706 |
mp-1218719
| -2.475667 | 0 |
Sr2Sm2TlNi2O9
| 0.015425 |
['Ni', 'O', 'Sm', 'Sr', 'Tl']
|
# generated using pymatgen
data_Sr2Sm2TlNi2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.13115950
_cell_length_b 15.12827189
_cell_length_c 3.80617583
_cell_angle_alpha 82.81704731
_cell_angle_beta 82.73080099
_cell_angle_gamma 14.45215170
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Sm2TlNi2O9
_chemical_formula_sum 'Sr2 Sm2 Tl1 Ni2 O9'
_cell_volume 215.68412080
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.41022800 0.42029300 0.57970700 1
Sr Sr1 1 0.57970700 0.58977200 0.41022800 1
Sm Sm2 1 0.29666900 0.29813100 0.70186900 1
Sm Sm3 1 0.70186900 0.70333100 0.29666900 1
Tl Tl4 1 0.96193000 0.03807000 0.96193000 1
Ni Ni5 1 0.85066600 0.85347100 0.14652900 1
Ni Ni6 1 0.14652900 0.14933400 0.85066600 1
O O7 1 0.84837700 0.85090700 0.64898700 1
O O8 1 0.34827100 0.35101300 0.14909300 1
O O9 1 0.14909300 0.15162300 0.34827100 1
O O10 1 0.64898700 0.65172900 0.84837700 1
O O11 1 0.92959900 0.92806500 0.07193500 1
O O12 1 0.07193500 0.07040100 0.92959900 1
O O13 1 0.77949600 0.78032900 0.21967100 1
O O14 1 0.21967100 0.22050400 0.77949600 1
O O15 1 0.52197300 0.47802700 0.52197300 1
| 42 | 42 |
# generated using pymatgen
data_Sr2Sm2TlNi2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36648800
_cell_length_b 5.39895400
_cell_length_c 29.77682400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Sm2TlNi2O9
_chemical_formula_sum 'Sr8 Sm8 Tl4 Ni8 O36'
_cell_volume 862.73648353
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00503250 0.41526050 1.0
Sr Sr1 1 0.50000000 0.00503250 0.08473950 1.0
Sr Sr2 1 0.00000000 0.50503250 0.91526050 1.0
Sr Sr3 1 0.50000000 0.50503250 0.58473950 1.0
Sr Sr4 1 0.50000000 0.50503250 0.41526050 1.0
Sr Sr5 1 0.00000000 0.50503250 0.08473950 1.0
Sr Sr6 1 0.50000000 0.00503250 0.91526050 1.0
Sr Sr7 1 0.00000000 0.00503250 0.58473950 1.0
Sm Sm8 1 0.00000000 0.00073100 0.29740000 1.0
Sm Sm9 1 0.50000000 0.00073100 0.20260000 1.0
Sm Sm10 1 0.00000000 0.50073100 0.79740000 1.0
Sm Sm11 1 0.50000000 0.50073100 0.70260000 1.0
Sm Sm12 1 0.50000000 0.50073100 0.29740000 1.0
Sm Sm13 1 0.00000000 0.50073100 0.20260000 1.0
Sm Sm14 1 0.50000000 0.00073100 0.79740000 1.0
Sm Sm15 1 0.00000000 0.00073100 0.70260000 1.0
Tl Tl16 1 0.50000000 0.53807000 0.00000000 1.0
Tl Tl17 1 0.50000000 0.03807000 0.50000000 1.0
Tl Tl18 1 0.00000000 0.03807000 0.00000000 1.0
Tl Tl19 1 0.00000000 0.53807000 0.50000000 1.0
Ni Ni20 1 0.50000000 0.00140250 0.35206850 1.0
Ni Ni21 1 0.00000000 0.00140250 0.14793150 1.0
Ni Ni22 1 0.50000000 0.50140250 0.85206850 1.0
Ni Ni23 1 0.00000000 0.50140250 0.64793150 1.0
Ni Ni24 1 0.00000000 0.50140250 0.35206850 1.0
Ni Ni25 1 0.50000000 0.50140250 0.14793150 1.0
Ni Ni26 1 0.00000000 0.00140250 0.85206850 1.0
Ni Ni27 1 0.50000000 0.00140250 0.64793150 1.0
O O28 1 0.24994700 0.25131800 0.34964200 1.0
O O29 1 0.25005300 0.75131800 0.34964200 1.0
O O30 1 0.24994700 0.75131800 0.15035800 1.0
O O31 1 0.25005300 0.25131800 0.15035800 1.0
O O32 1 0.50000000 0.99923300 0.42883200 1.0
O O33 1 0.00000000 0.99923300 0.07116800 1.0
O O34 1 0.50000000 0.00041650 0.27991250 1.0
O O35 1 0.00000000 0.00041650 0.22008750 1.0
O O36 1 0.50000000 0.97802700 0.00000000 1.0
O O37 1 0.24994700 0.75131800 0.84964200 1.0
O O38 1 0.25005300 0.25131800 0.84964200 1.0
O O39 1 0.24994700 0.25131800 0.65035800 1.0
O O40 1 0.25005300 0.75131800 0.65035800 1.0
O O41 1 0.50000000 0.49923300 0.92883200 1.0
O O42 1 0.00000000 0.49923300 0.57116800 1.0
O O43 1 0.50000000 0.50041650 0.77991250 1.0
O O44 1 0.00000000 0.50041650 0.72008750 1.0
O O45 1 0.50000000 0.47802700 0.50000000 1.0
O O46 1 0.74994700 0.75131800 0.34964200 1.0
O O47 1 0.75005300 0.25131800 0.34964200 1.0
O O48 1 0.74994700 0.25131800 0.15035800 1.0
O O49 1 0.75005300 0.75131800 0.15035800 1.0
O O50 1 0.00000000 0.49923300 0.42883200 1.0
O O51 1 0.50000000 0.49923300 0.07116800 1.0
O O52 1 0.00000000 0.50041650 0.27991250 1.0
O O53 1 0.50000000 0.50041650 0.22008750 1.0
O O54 1 0.00000000 0.47802700 0.00000000 1.0
O O55 1 0.74994700 0.25131800 0.84964200 1.0
O O56 1 0.75005300 0.75131800 0.84964200 1.0
O O57 1 0.74994700 0.75131800 0.65035800 1.0
O O58 1 0.75005300 0.25131800 0.65035800 1.0
O O59 1 0.00000000 0.99923300 0.92883200 1.0
O O60 1 0.50000000 0.99923300 0.57116800 1.0
O O61 1 0.00000000 0.00041650 0.77991250 1.0
O O62 1 0.50000000 0.00041650 0.72008750 1.0
O O63 1 0.00000000 0.97802700 0.50000000 1.0
|
568 | 4,838 |
mp-30412
| -0.062494 | 0 |
Pb3Au
| 0 |
['Au', 'Pb']
|
# generated using pymatgen
data_Pb3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.16035452
_cell_length_b 9.16035452
_cell_length_c 9.16035452
_cell_angle_alpha 96.32200919
_cell_angle_beta 96.32200919
_cell_angle_gamma 141.23931738
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb3Au
_chemical_formula_sum 'Pb12 Au4'
_cell_volume 453.96840235
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.14089600 0.50000000 0.64089600 1
Pb Pb1 1 0.50000000 0.85910400 0.35910400 1
Pb Pb2 1 0.50000000 0.14089600 0.64089600 1
Pb Pb3 1 0.85910400 0.50000000 0.35910400 1
Pb Pb4 1 0.16002600 0.16002600 0.80821300 1
Pb Pb5 1 0.64818700 0.83997400 0.00000000 1
Pb Pb6 1 0.83997400 0.64818700 0.00000000 1
Pb Pb7 1 0.35181300 0.35181300 0.19178700 1
Pb Pb8 1 0.56266400 0.56266400 0.59909000 1
Pb Pb9 1 0.03642500 0.43733600 0.00000000 1
Pb Pb10 1 0.43733600 0.03642500 0.00000000 1
Pb Pb11 1 0.96357500 0.96357500 0.40091000 1
Au Au12 1 0.70596400 0.00000000 0.70596400 1
Au Au13 1 0.00000000 0.29403600 0.29403600 1
Au Au14 1 0.00000000 0.70596400 0.70596400 1
Au Au15 1 0.29403600 0.00000000 0.29403600 1
| 121 | 121 |
# generated using pymatgen
data_Pb3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.22064000
_cell_length_b 12.22064000
_cell_length_c 6.07949800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb3Au
_chemical_formula_sum 'Pb24 Au8'
_cell_volume 907.93680377
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.50000000 0.14089600 0.00000000 1.0
Pb Pb1 1 0.35910400 0.00000000 0.50000000 1.0
Pb Pb2 1 0.64089600 0.00000000 0.50000000 1.0
Pb Pb3 1 0.50000000 0.85910400 0.00000000 1.0
Pb Pb4 1 0.40410650 0.40410650 0.24408050 1.0
Pb Pb5 1 0.09589350 0.90410650 0.25591950 1.0
Pb Pb6 1 0.40410650 0.59589350 0.75591950 1.0
Pb Pb7 1 0.09589350 0.09589350 0.74408050 1.0
Pb Pb8 1 0.29954500 0.29954500 0.73688100 1.0
Pb Pb9 1 0.20045500 0.79954500 0.76311900 1.0
Pb Pb10 1 0.29954500 0.70045500 0.26311900 1.0
Pb Pb11 1 0.20045500 0.20045500 0.23688100 1.0
Pb Pb12 1 0.00000000 0.64089600 0.50000000 1.0
Pb Pb13 1 0.85910400 0.50000000 0.00000000 1.0
Pb Pb14 1 0.14089600 0.50000000 0.00000000 1.0
Pb Pb15 1 0.00000000 0.35910400 0.50000000 1.0
Pb Pb16 1 0.90410650 0.90410650 0.74408050 1.0
Pb Pb17 1 0.59589350 0.40410650 0.75591950 1.0
Pb Pb18 1 0.90410650 0.09589350 0.25591950 1.0
Pb Pb19 1 0.59589350 0.59589350 0.24408050 1.0
Pb Pb20 1 0.79954500 0.79954500 0.23688100 1.0
Pb Pb21 1 0.70045500 0.29954500 0.26311900 1.0
Pb Pb22 1 0.79954500 0.20045500 0.76311900 1.0
Pb Pb23 1 0.70045500 0.70045500 0.73688100 1.0
Au Au24 1 0.50000000 0.20596400 0.50000000 1.0
Au Au25 1 0.29403600 0.00000000 0.00000000 1.0
Au Au26 1 0.70596400 0.00000000 0.00000000 1.0
Au Au27 1 0.50000000 0.79403600 0.50000000 1.0
Au Au28 1 0.00000000 0.70596400 0.00000000 1.0
Au Au29 1 0.79403600 0.50000000 0.50000000 1.0
Au Au30 1 0.20596400 0.50000000 0.50000000 1.0
Au Au31 1 0.00000000 0.29403600 0.00000000 1.0
|
569 | 37,329 |
mp-20866
| -0.503112 | 0 |
GeRh
| 0.042017 |
['Ge', 'Rh']
|
# generated using pymatgen
data_GeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92586600
_cell_length_b 4.92586600
_cell_length_c 4.92586600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeRh
_chemical_formula_sum 'Ge4 Rh4'
_cell_volume 119.52198032
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.16298400 0.33701600 0.66298400 1
Ge Ge1 1 0.33701600 0.66298400 0.16298400 1
Ge Ge2 1 0.66298400 0.16298400 0.33701600 1
Ge Ge3 1 0.83701600 0.83701600 0.83701600 1
Rh Rh4 1 0.87340800 0.62659200 0.37340800 1
Rh Rh5 1 0.62659200 0.37340800 0.87340800 1
Rh Rh6 1 0.37340800 0.87340800 0.62659200 1
Rh Rh7 1 0.12659200 0.12659200 0.12659200 1
| 198 | 198 |
# generated using pymatgen
data_GeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92586600
_cell_length_b 4.92586600
_cell_length_c 4.92586600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeRh
_chemical_formula_sum 'Ge4 Rh4'
_cell_volume 119.52198032
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.16298400 0.33701600 0.66298400 1.0
Ge Ge1 1 0.33701600 0.66298400 0.16298400 1.0
Ge Ge2 1 0.66298400 0.16298400 0.33701600 1.0
Ge Ge3 1 0.83701600 0.83701600 0.83701600 1.0
Rh Rh4 1 0.87340800 0.62659200 0.37340800 1.0
Rh Rh5 1 0.62659200 0.37340800 0.87340800 1.0
Rh Rh6 1 0.37340800 0.87340800 0.62659200 1.0
Rh Rh7 1 0.12659200 0.12659200 0.12659200 1.0
|
570 | 41,798 |
mp-1521186
| -2.910666 | 0.681 |
BaEuNbInO6
| 0.063054 |
['Ba', 'Eu', 'In', 'Nb', 'O']
|
# generated using pymatgen
data_BaEuNbInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87018138
_cell_length_b 5.87018138
_cell_length_c 5.87018138
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaEuNbInO6
_chemical_formula_sum 'Ba1 Eu1 Nb1 In1 O6'
_cell_volume 143.03409206
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Eu Eu1 1 0.25000000 0.25000000 0.25000000 1
Nb Nb2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 -0.00000000 -0.00000000 0.00000000 1
O O4 1 0.74075951 0.25924049 0.25924049 1
O O5 1 0.25924049 0.74075951 0.74075951 1
O O6 1 0.74075951 0.25924049 0.74075951 1
O O7 1 0.25924049 0.74075951 0.25924049 1
O O8 1 0.74075951 0.74075951 0.25924049 1
O O9 1 0.25924049 0.25924049 0.74075951 1
| 216 | 216 |
# generated using pymatgen
data_BaEuNbInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30169012
_cell_length_b 8.30169012
_cell_length_c 8.30169012
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaEuNbInO6
_chemical_formula_sum 'Ba4 Eu4 Nb4 In4 O24'
_cell_volume 572.13636848
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu4 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Nb Nb8 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb9 1 0.00000000 0.50000000 0.00000000 1.0
Nb Nb10 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb11 1 0.50000000 0.50000000 0.50000000 1.0
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.25924049 1.0
O O17 1 0.00000000 0.00000000 0.74075951 1.0
O O18 1 0.00000000 0.75924049 0.50000000 1.0
O O19 1 0.00000000 0.24075951 0.50000000 1.0
O O20 1 0.74075951 0.00000000 0.00000000 1.0
O O21 1 0.75924049 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.75924049 1.0
O O23 1 0.00000000 0.50000000 0.24075951 1.0
O O24 1 0.00000000 0.25924049 0.00000000 1.0
O O25 1 0.00000000 0.74075951 0.00000000 1.0
O O26 1 0.74075951 0.50000000 0.50000000 1.0
O O27 1 0.75924049 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.75924049 1.0
O O29 1 0.50000000 0.00000000 0.24075951 1.0
O O30 1 0.50000000 0.75924049 0.00000000 1.0
O O31 1 0.50000000 0.24075951 0.00000000 1.0
O O32 1 0.24075951 0.00000000 0.50000000 1.0
O O33 1 0.25924049 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.25924049 1.0
O O35 1 0.50000000 0.50000000 0.74075951 1.0
O O36 1 0.50000000 0.25924049 0.50000000 1.0
O O37 1 0.50000000 0.74075951 0.50000000 1.0
O O38 1 0.24075951 0.50000000 0.00000000 1.0
O O39 1 0.25924049 0.50000000 0.50000000 1.0
|
571 | 37,951 |
mp-807
| -0.790944 | 0 |
NpTe
| 0.044479 |
['Np', 'Te']
|
# generated using pymatgen
data_NpTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39836540
_cell_length_b 4.39836540
_cell_length_c 4.39836540
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpTe
_chemical_formula_sum 'Np1 Te1'
_cell_volume 60.16707796
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.00000000 0.00000000 1
Te Te1 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 |
# generated using pymatgen
data_NpTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22022800
_cell_length_b 6.22022800
_cell_length_c 6.22022800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpTe
_chemical_formula_sum 'Np4 Te4'
_cell_volume 240.66831195
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.00000000 0.00000000 1.0
Np Np1 1 0.00000000 0.50000000 0.50000000 1.0
Np Np2 1 0.50000000 0.00000000 0.50000000 1.0
Np Np3 1 0.50000000 0.50000000 0.00000000 1.0
Te Te4 1 0.00000000 0.50000000 0.00000000 1.0
Te Te5 1 0.00000000 0.00000000 0.50000000 1.0
Te Te6 1 0.50000000 0.50000000 0.50000000 1.0
Te Te7 1 0.50000000 0.00000000 0.00000000 1.0
|
572 | 10,767 |
mp-24620
| -2.03568 | 4.119 |
MgMoH2O5
| 0 |
['H', 'Mg', 'Mo', 'O']
|
# generated using pymatgen
data_MgMoH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75804100
_cell_length_b 5.89150341
_cell_length_c 7.01486972
_cell_angle_alpha 100.44838446
_cell_angle_beta 94.67159591
_cell_angle_gamma 106.52654185
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMoH2O5
_chemical_formula_sum 'Mg2 Mo2 H4 O10'
_cell_volume 222.11056385
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.63942600 0.70729000 0.19470100 1
Mg Mg1 1 0.36057400 0.29271000 0.80529900 1
Mo Mo2 1 0.74460000 0.87923400 0.74611200 1
Mo Mo3 1 0.25540000 0.12076600 0.25388800 1
H H4 1 0.06981200 0.59284100 0.18860500 1
H H5 1 0.93018800 0.40715900 0.81139500 1
H H6 1 0.86994500 0.34955800 0.20010100 1
H H7 1 0.13005500 0.65044200 0.79989900 1
O O8 1 0.37807400 0.35981200 0.12203900 1
O O9 1 0.62192600 0.64018800 0.87796100 1
O O10 1 0.35681600 0.86316500 0.17354200 1
O O11 1 0.64318400 0.13683500 0.82645800 1
O O12 1 0.35945100 0.23377600 0.50630700 1
O O13 1 0.64054900 0.76622400 0.49369300 1
O O14 1 0.92491200 0.02903500 0.21252200 1
O O15 1 0.07508800 0.97096500 0.78747800 1
O O16 1 0.09668900 0.47421700 0.78143700 1
O O17 1 0.90331100 0.52578300 0.21856300 1
| 2 | 2 |
# generated using pymatgen
data_MgMoH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75804100
_cell_length_b 5.89150341
_cell_length_c 7.01486972
_cell_angle_alpha 100.44838446
_cell_angle_beta 94.67159591
_cell_angle_gamma 106.52654185
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMoH2O5
_chemical_formula_sum 'Mg2 Mo2 H4 O10'
_cell_volume 222.11056379
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.63942600 0.70729000 0.19470100 1.0
Mg Mg1 1 0.36057400 0.29271000 0.80529900 1.0
Mo Mo2 1 0.74460000 0.87923400 0.74611200 1.0
Mo Mo3 1 0.25540000 0.12076600 0.25388800 1.0
H H4 1 0.06981200 0.59284100 0.18860500 1.0
H H5 1 0.93018800 0.40715900 0.81139500 1.0
H H6 1 0.86994500 0.34955800 0.20010100 1.0
H H7 1 0.13005500 0.65044200 0.79989900 1.0
O O8 1 0.37807400 0.35981200 0.12203900 1.0
O O9 1 0.62192600 0.64018800 0.87796100 1.0
O O10 1 0.35681600 0.86316500 0.17354200 1.0
O O11 1 0.64318400 0.13683500 0.82645800 1.0
O O12 1 0.35945100 0.23377600 0.50630700 1.0
O O13 1 0.64054900 0.76622400 0.49369300 1.0
O O14 1 0.92491200 0.02903500 0.21252200 1.0
O O15 1 0.07508800 0.97096500 0.78747800 1.0
O O16 1 0.09668900 0.47421700 0.78143700 1.0
O O17 1 0.90331100 0.52578300 0.21856300 1.0
|
573 | 947 |
mp-21252
| -0.46631 | 0 |
GdCo3B2
| 0 |
['B', 'Co', 'Gd']
|
# generated using pymatgen
data_GdCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02050040
_cell_length_b 5.02050040
_cell_length_c 3.01341500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000525
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCo3B2
_chemical_formula_sum 'Gd1 Co3 B2'
_cell_volume 65.77843950
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.00000000 0.50000000 1
Co Co2 1 0.50000000 0.50000000 0.50000000 1
Co Co3 1 0.00000000 0.50000000 0.50000000 1
B B4 1 0.33333300 0.66666700 0.00000000 1
B B5 1 0.66666700 0.33333300 0.00000000 1
| 191 | 191 |
# generated using pymatgen
data_GdCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02050040
_cell_length_b 5.02050040
_cell_length_c 3.01341500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCo3B2
_chemical_formula_sum 'Gd1 Co3 B2'
_cell_volume 65.77844302
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.50000000 0.00000000 0.50000000 1.0
Co Co2 1 0.50000000 0.50000000 0.50000000 1.0
Co Co3 1 0.00000000 0.50000000 0.50000000 1.0
B B4 1 0.33333333 0.66666667 0.00000000 1.0
B B5 1 0.66666667 0.33333333 0.00000000 1.0
|
574 | 24,729 |
mp-1223766
| -0.371318 | 0 |
K2Ba(FeAs)6
| 0.00779 |
['As', 'Ba', 'Fe', 'K']
|
# generated using pymatgen
data_K2Ba(FeAs)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61210276
_cell_length_b 8.61210276
_cell_length_c 7.18634711
_cell_angle_alpha 68.93718157
_cell_angle_beta 68.93718157
_cell_angle_gamma 36.80656354
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Ba(FeAs)6
_chemical_formula_sum 'K2 Ba1 Fe6 As6'
_cell_volume 295.53620202
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.66996100 0.66996100 0.00022600 1
K K1 1 0.33003900 0.33003900 0.99977400 1
Ba Ba2 1 0.00000000 0.00000000 0.00000000 1
Fe Fe3 1 0.75096800 0.24903200 0.50000000 1
Fe Fe4 1 0.08353300 0.58398300 0.49945900 1
Fe Fe5 1 0.41601700 0.91646700 0.50054100 1
Fe Fe6 1 0.58398300 0.08353300 0.49945900 1
Fe Fe7 1 0.91646700 0.41601700 0.50054100 1
Fe Fe8 1 0.24903200 0.75096800 0.50000000 1
As As9 1 0.88208700 0.88208700 0.69737700 1
As As10 1 0.21781600 0.21781600 0.69429200 1
As As11 1 0.55184300 0.55184300 0.69697800 1
As As12 1 0.44815700 0.44815700 0.30302200 1
As As13 1 0.78218400 0.78218400 0.30570800 1
As As14 1 0.11791300 0.11791300 0.30262300 1
| 12 | 12 |
# generated using pymatgen
data_K2Ba(FeAs)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.34332400
_cell_length_b 5.43774000
_cell_length_c 7.18634711
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.25701741
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Ba(FeAs)6
_chemical_formula_sum 'K4 Ba2 Fe12 As12'
_cell_volume 591.07240469
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.16996100 0.50000000 0.99977400 1.0
K K1 1 0.33003900 0.00000000 0.00022600 1.0
K K2 1 0.66996100 0.00000000 0.99977400 1.0
K K3 1 0.83003900 0.50000000 0.00022600 1.0
Ba Ba4 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba5 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe6 1 0.00000000 0.24903200 0.50000000 1.0
Fe Fe7 1 0.33375800 0.25022500 0.50054100 1.0
Fe Fe8 1 0.16624200 0.75022500 0.49945900 1.0
Fe Fe9 1 0.33375800 0.74977500 0.50054100 1.0
Fe Fe10 1 0.16624200 0.24977500 0.49945900 1.0
Fe Fe11 1 0.00000000 0.75096800 0.50000000 1.0
Fe Fe12 1 0.50000000 0.74903200 0.50000000 1.0
Fe Fe13 1 0.83375800 0.75022500 0.50054100 1.0
Fe Fe14 1 0.66624200 0.25022500 0.49945900 1.0
Fe Fe15 1 0.83375800 0.24977500 0.50054100 1.0
Fe Fe16 1 0.66624200 0.74977500 0.49945900 1.0
Fe Fe17 1 0.50000000 0.25096800 0.50000000 1.0
As As18 1 0.38208700 0.50000000 0.30262300 1.0
As As19 1 0.21781600 0.00000000 0.30570800 1.0
As As20 1 0.05184300 0.50000000 0.30302200 1.0
As As21 1 0.44815700 0.00000000 0.69697800 1.0
As As22 1 0.28218400 0.50000000 0.69429200 1.0
As As23 1 0.11791300 0.00000000 0.69737700 1.0
As As24 1 0.88208700 0.00000000 0.30262300 1.0
As As25 1 0.71781600 0.50000000 0.30570800 1.0
As As26 1 0.55184300 0.00000000 0.30302200 1.0
As As27 1 0.94815700 0.50000000 0.69697800 1.0
As As28 1 0.78218400 0.00000000 0.69429200 1.0
As As29 1 0.61791300 0.50000000 0.69737700 1.0
|
575 | 1,770 |
mp-2059
| -0.668057 | 0 |
NbAs
| 0 |
['Nb', 'As']
|
# generated using pymatgen
data_NbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37610007
_cell_length_b 6.37610007
_cell_length_c 6.37610007
_cell_angle_alpha 148.28319323
_cell_angle_beta 148.28319323
_cell_angle_gamma 45.46748885
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAs
_chemical_formula_sum 'Nb2 As2'
_cell_volume 71.40977341
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.74934300 0.74934300 0.00000000 1
Nb Nb1 1 0.49934300 0.99934300 0.50000000 1
As As2 1 0.16765700 0.16765700 0.00000000 1
As As3 1 0.91765700 0.41765700 0.50000000 1
| 109 | 109 |
# generated using pymatgen
data_NbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48467800
_cell_length_b 3.48467800
_cell_length_c 11.76148999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAs
_chemical_formula_sum 'Nb4 As4'
_cell_volume 142.81954662
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.50000000 0.00000000 0.24934300 1.0
Nb Nb1 1 0.00000000 0.00000000 0.49934300 1.0
Nb Nb2 1 0.00000000 0.50000000 0.74934300 1.0
Nb Nb3 1 0.50000000 0.50000000 0.99934300 1.0
As As4 1 0.00000000 0.50000000 0.16765700 1.0
As As5 1 0.50000000 0.50000000 0.41765700 1.0
As As6 1 0.50000000 0.00000000 0.66765700 1.0
As As7 1 0.00000000 0.00000000 0.91765700 1.0
|
576 | 36,454 |
mp-849274
| -2.51972 | 2.4666 |
LiFeOF2
| 0.039504 |
['F', 'Fe', 'Li', 'O']
|
# generated using pymatgen
data_LiFeOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65241620
_cell_length_b 6.65241620
_cell_length_c 5.28015382
_cell_angle_alpha 83.50499619
_cell_angle_beta 83.50499619
_cell_angle_gamma 84.74195089
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeOF2
_chemical_formula_sum 'Li4 Fe4 O4 F8'
_cell_volume 229.94447946
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.78004700 0.60276100 0.67715300 1
Li Li1 1 0.60276100 0.78004700 0.17715300 1
Li Li2 1 0.39723900 0.21995300 0.82284700 1
Li Li3 1 0.21995300 0.39723900 0.32284700 1
Fe Fe4 1 0.92710400 0.07289600 0.75000000 1
Fe Fe5 1 0.25784600 0.74215400 0.75000000 1
Fe Fe6 1 0.74215400 0.25784600 0.25000000 1
Fe Fe7 1 0.07289600 0.92710400 0.25000000 1
O O8 1 0.98781800 0.80400800 0.60877400 1
O O9 1 0.80400800 0.98781800 0.10877400 1
O O10 1 0.19599200 0.01218200 0.89122600 1
O O11 1 0.01218200 0.19599200 0.39122600 1
F F12 1 0.53459400 0.71256900 0.85558500 1
F F13 1 0.86036200 0.36004600 0.89014900 1
F F14 1 0.71256900 0.53459400 0.35558500 1
F F15 1 0.36004600 0.86036200 0.39014900 1
F F16 1 0.63995400 0.13963800 0.60985100 1
F F17 1 0.28743100 0.46540600 0.64441500 1
F F18 1 0.13963800 0.63995400 0.10985100 1
F F19 1 0.46540600 0.28743100 0.14441500 1
| 15 | 15 |
# generated using pymatgen
data_LiFeOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82956800
_cell_length_b 8.96650200
_cell_length_c 5.28015382
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.80715110
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeOF2
_chemical_formula_sum 'Li8 Fe8 O8 F16'
_cell_volume 459.88895917
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.30859600 0.91135700 0.67715300 1.0
Li Li1 1 0.30859600 0.08864300 0.17715300 1.0
Li Li2 1 0.69140400 0.91135700 0.82284700 1.0
Li Li3 1 0.69140400 0.08864300 0.32284700 1.0
Li Li4 1 0.80859600 0.41135700 0.67715300 1.0
Li Li5 1 0.80859600 0.58864300 0.17715300 1.0
Li Li6 1 0.19140400 0.41135700 0.82284700 1.0
Li Li7 1 0.19140400 0.58864300 0.32284700 1.0
Fe Fe8 1 0.50000000 0.57289600 0.75000000 1.0
Fe Fe9 1 0.50000000 0.24215400 0.75000000 1.0
Fe Fe10 1 0.50000000 0.75784600 0.25000000 1.0
Fe Fe11 1 0.50000000 0.42710400 0.25000000 1.0
Fe Fe12 1 0.00000000 0.07289600 0.75000000 1.0
Fe Fe13 1 0.00000000 0.74215400 0.75000000 1.0
Fe Fe14 1 0.00000000 0.25784600 0.25000000 1.0
Fe Fe15 1 0.00000000 0.92710400 0.25000000 1.0
O O16 1 0.10408700 0.90809500 0.60877400 1.0
O O17 1 0.10408700 0.09190500 0.10877400 1.0
O O18 1 0.89591300 0.90809500 0.89122600 1.0
O O19 1 0.89591300 0.09190500 0.39122600 1.0
O O20 1 0.60408700 0.40809500 0.60877400 1.0
O O21 1 0.60408700 0.59190500 0.10877400 1.0
O O22 1 0.39591300 0.40809500 0.89122600 1.0
O O23 1 0.39591300 0.59190500 0.39122600 1.0
F F24 1 0.37641850 0.08898750 0.85558500 1.0
F F25 1 0.38979600 0.74984200 0.89014900 1.0
F F26 1 0.37641850 0.91101250 0.35558500 1.0
F F27 1 0.38979600 0.25015800 0.39014900 1.0
F F28 1 0.61020400 0.74984200 0.60985100 1.0
F F29 1 0.62358150 0.08898750 0.64441500 1.0
F F30 1 0.61020400 0.25015800 0.10985100 1.0
F F31 1 0.62358150 0.91101250 0.14441500 1.0
F F32 1 0.87641850 0.58898750 0.85558500 1.0
F F33 1 0.88979600 0.24984200 0.89014900 1.0
F F34 1 0.87641850 0.41101250 0.35558500 1.0
F F35 1 0.88979600 0.75015800 0.39014900 1.0
F F36 1 0.11020400 0.24984200 0.60985100 1.0
F F37 1 0.12358150 0.58898750 0.64441500 1.0
F F38 1 0.11020400 0.75015800 0.10985100 1.0
F F39 1 0.12358150 0.41101250 0.14441500 1.0
|
577 | 31,145 |
mp-1188869
| -1.041124 | 0 |
Nb2N3
| 0.021362 |
['N', 'Nb']
|
# generated using pymatgen
data_Nb2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02024900
_cell_length_b 8.18864300
_cell_length_c 8.31998300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2N3
_chemical_formula_sum 'Nb8 N12'
_cell_volume 205.76766328
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.25000000 0.18720700 0.47793200 1
Nb Nb1 1 0.25000000 0.31279300 0.97793200 1
Nb Nb2 1 0.75000000 0.81279300 0.52206800 1
Nb Nb3 1 0.75000000 0.68720700 0.02206800 1
Nb Nb4 1 0.25000000 0.99573000 0.80508600 1
Nb Nb5 1 0.25000000 0.50427000 0.30508600 1
Nb Nb6 1 0.75000000 0.00427000 0.19491400 1
Nb Nb7 1 0.75000000 0.49573000 0.69491400 1
N N8 1 0.25000000 0.62574600 0.54557400 1
N N9 1 0.25000000 0.87425400 0.04557400 1
N N10 1 0.75000000 0.37425400 0.45442600 1
N N11 1 0.75000000 0.12574600 0.95442600 1
N N12 1 0.25000000 0.95203200 0.37871900 1
N N13 1 0.25000000 0.54796800 0.87871900 1
N N14 1 0.75000000 0.04796800 0.62128100 1
N N15 1 0.75000000 0.45203200 0.12128100 1
N N16 1 0.25000000 0.29740400 0.72148400 1
N N17 1 0.25000000 0.20259600 0.22148400 1
N N18 1 0.75000000 0.70259600 0.27851600 1
N N19 1 0.75000000 0.79740400 0.77851600 1
| 62 | 62 |
# generated using pymatgen
data_Nb2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02024900
_cell_length_b 8.18864300
_cell_length_c 8.31998300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2N3
_chemical_formula_sum 'Nb8 N12'
_cell_volume 205.76766328
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.25000000 0.18720700 0.47793200 1.0
Nb Nb1 1 0.25000000 0.31279300 0.97793200 1.0
Nb Nb2 1 0.75000000 0.81279300 0.52206800 1.0
Nb Nb3 1 0.75000000 0.68720700 0.02206800 1.0
Nb Nb4 1 0.25000000 0.99573000 0.80508600 1.0
Nb Nb5 1 0.25000000 0.50427000 0.30508600 1.0
Nb Nb6 1 0.75000000 0.00427000 0.19491400 1.0
Nb Nb7 1 0.75000000 0.49573000 0.69491400 1.0
N N8 1 0.25000000 0.62574600 0.54557400 1.0
N N9 1 0.25000000 0.87425400 0.04557400 1.0
N N10 1 0.75000000 0.37425400 0.45442600 1.0
N N11 1 0.75000000 0.12574600 0.95442600 1.0
N N12 1 0.25000000 0.95203200 0.37871900 1.0
N N13 1 0.25000000 0.54796800 0.87871900 1.0
N N14 1 0.75000000 0.04796800 0.62128100 1.0
N N15 1 0.75000000 0.45203200 0.12128100 1.0
N N16 1 0.25000000 0.29740400 0.72148400 1.0
N N17 1 0.25000000 0.20259600 0.22148400 1.0
N N18 1 0.75000000 0.70259600 0.27851600 1.0
N N19 1 0.75000000 0.79740400 0.77851600 1.0
|
578 | 32,977 |
mp-984702
| -0.266865 | 0 |
CeDyZn2
| 0.026393 |
['Ce', 'Dy', 'Zn']
|
# generated using pymatgen
data_CeDyZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11078962
_cell_length_b 5.11078962
_cell_length_c 5.11078962
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeDyZn2
_chemical_formula_sum 'Ce1 Dy1 Zn2'
_cell_volume 94.39500532
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.50000000 0.50000000 1
Dy Dy1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.25000000 0.25000000 0.25000000 1
Zn Zn3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_CeDyZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22774800
_cell_length_b 7.22774800
_cell_length_c 7.22774800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeDyZn2
_chemical_formula_sum 'Ce4 Dy4 Zn8'
_cell_volume 377.58002050
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.00000000 0.00000000 1.0
Dy Dy4 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy5 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy6 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy7 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn8 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn9 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn10 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn11 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn12 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn13 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn14 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn15 1 0.25000000 0.75000000 0.25000000 1.0
|
579 | 21,042 |
mp-1102394
| -0.765912 | 0 |
Nb5B6
| 0.00117 |
['B', 'Nb']
|
# generated using pymatgen
data_Nb5B6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.57300551
_cell_length_b 11.57300551
_cell_length_c 3.32028200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 164.26659887
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5B6
_chemical_formula_sum 'Nb5 B6'
_cell_volume 120.58561301
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 0.61420600 0.38579400 0.00000000 1
Nb Nb2 1 0.38579400 0.61420600 0.00000000 1
Nb Nb3 1 0.80565900 0.19434100 0.50000000 1
Nb Nb4 1 0.19434100 0.80565900 0.50000000 1
B B5 1 0.91842100 0.08157900 0.50000000 1
B B6 1 0.08157900 0.91842100 0.50000000 1
B B7 1 0.72778800 0.27221200 0.00000000 1
B B8 1 0.27221200 0.72778800 0.00000000 1
B B9 1 0.53975700 0.46024300 0.50000000 1
B B10 1 0.46024300 0.53975700 0.50000000 1
| 65 | 65 |
# generated using pymatgen
data_Nb5B6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16796800
_cell_length_b 22.92818800
_cell_length_c 3.32028200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5B6
_chemical_formula_sum 'Nb10 B12'
_cell_volume 241.17122593
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb1 1 0.50000000 0.88579400 0.00000000 1.0
Nb Nb2 1 0.00000000 0.61420600 0.00000000 1.0
Nb Nb3 1 0.50000000 0.69434100 0.50000000 1.0
Nb Nb4 1 0.00000000 0.80565900 0.50000000 1.0
Nb Nb5 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb6 1 0.00000000 0.38579400 0.00000000 1.0
Nb Nb7 1 0.50000000 0.11420600 0.00000000 1.0
Nb Nb8 1 0.00000000 0.19434100 0.50000000 1.0
Nb Nb9 1 0.50000000 0.30565900 0.50000000 1.0
B B10 1 0.50000000 0.58157900 0.50000000 1.0
B B11 1 0.00000000 0.91842100 0.50000000 1.0
B B12 1 0.50000000 0.77221200 0.00000000 1.0
B B13 1 0.00000000 0.72778800 0.00000000 1.0
B B14 1 0.50000000 0.96024300 0.50000000 1.0
B B15 1 0.00000000 0.53975700 0.50000000 1.0
B B16 1 0.00000000 0.08157900 0.50000000 1.0
B B17 1 0.50000000 0.41842100 0.50000000 1.0
B B18 1 0.00000000 0.27221200 0.00000000 1.0
B B19 1 0.50000000 0.22778800 0.00000000 1.0
B B20 1 0.00000000 0.46024300 0.50000000 1.0
B B21 1 0.50000000 0.03975700 0.50000000 1.0
|
580 | 27,370 |
mp-567540
| 0.011682 | 0 |
Ga
| 0.011682 |
['Ga']
|
# generated using pymatgen
data_Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67872353
_cell_length_b 8.67872353
_cell_length_c 5.27563200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.27256013
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga
_chemical_formula_sum Ga20
_cell_volume 385.09687290
_cell_formula_units_Z 20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.32837900 0.22648600 0.75000000 1
Ga Ga1 1 0.60696700 0.39303300 0.49738600 1
Ga Ga2 1 0.67162100 0.77351400 0.25000000 1
Ga Ga3 1 0.91166500 0.63318800 0.25000000 1
Ga Ga4 1 0.33182600 0.91934300 0.75000000 1
Ga Ga5 1 0.66817400 0.08065700 0.25000000 1
Ga Ga6 1 0.08065700 0.66817400 0.75000000 1
Ga Ga7 1 0.00052800 0.99947200 0.75000000 1
Ga Ga8 1 0.08833500 0.36681200 0.75000000 1
Ga Ga9 1 0.36681200 0.08833500 0.25000000 1
Ga Ga10 1 0.60696700 0.39303300 0.00261400 1
Ga Ga11 1 0.21402900 0.78597100 0.25000000 1
Ga Ga12 1 0.22648600 0.32837900 0.25000000 1
Ga Ga13 1 0.78597100 0.21402900 0.75000000 1
Ga Ga14 1 0.39303300 0.60696700 0.99738600 1
Ga Ga15 1 0.91934300 0.33182600 0.25000000 1
Ga Ga16 1 0.99947200 0.00052800 0.25000000 1
Ga Ga17 1 0.77351400 0.67162100 0.75000000 1
Ga Ga18 1 0.39303300 0.60696700 0.50261400 1
Ga Ga19 1 0.63318800 0.91166500 0.75000000 1
| 63 | 63 |
# generated using pymatgen
data_Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.65374800
_cell_length_b 13.70323400
_cell_length_c 5.27563200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga
_chemical_formula_sum Ga40
_cell_volume 770.19374562
_cell_formula_units_Z 40
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.27743250 0.94905350 0.75000000 1.0
Ga Ga1 1 0.50000000 0.89303300 0.49738600 1.0
Ga Ga2 1 0.72256750 0.05094650 0.25000000 1.0
Ga Ga3 1 0.77242650 0.86076150 0.25000000 1.0
Ga Ga4 1 0.62558450 0.29375850 0.75000000 1.0
Ga Ga5 1 0.37441550 0.70624150 0.25000000 1.0
Ga Ga6 1 0.37441550 0.29375850 0.75000000 1.0
Ga Ga7 1 0.50000000 0.49947200 0.75000000 1.0
Ga Ga8 1 0.22757350 0.13923850 0.75000000 1.0
Ga Ga9 1 0.22757350 0.86076150 0.25000000 1.0
Ga Ga10 1 0.50000000 0.89303300 0.00261400 1.0
Ga Ga11 1 0.50000000 0.28597100 0.25000000 1.0
Ga Ga12 1 0.27743250 0.05094650 0.25000000 1.0
Ga Ga13 1 0.50000000 0.71402900 0.75000000 1.0
Ga Ga14 1 0.50000000 0.10696700 0.99738600 1.0
Ga Ga15 1 0.62558450 0.70624150 0.25000000 1.0
Ga Ga16 1 0.50000000 0.50052800 0.25000000 1.0
Ga Ga17 1 0.72256750 0.94905350 0.75000000 1.0
Ga Ga18 1 0.50000000 0.10696700 0.50261400 1.0
Ga Ga19 1 0.77242650 0.13923850 0.75000000 1.0
Ga Ga20 1 0.77743250 0.44905350 0.75000000 1.0
Ga Ga21 1 0.00000000 0.39303300 0.49738600 1.0
Ga Ga22 1 0.22256750 0.55094650 0.25000000 1.0
Ga Ga23 1 0.27242650 0.36076150 0.25000000 1.0
Ga Ga24 1 0.12558450 0.79375850 0.75000000 1.0
Ga Ga25 1 0.87441550 0.20624150 0.25000000 1.0
Ga Ga26 1 0.87441550 0.79375850 0.75000000 1.0
Ga Ga27 1 0.00000000 0.99947200 0.75000000 1.0
Ga Ga28 1 0.72757350 0.63923850 0.75000000 1.0
Ga Ga29 1 0.72757350 0.36076150 0.25000000 1.0
Ga Ga30 1 0.00000000 0.39303300 0.00261400 1.0
Ga Ga31 1 0.00000000 0.78597100 0.25000000 1.0
Ga Ga32 1 0.77743250 0.55094650 0.25000000 1.0
Ga Ga33 1 0.00000000 0.21402900 0.75000000 1.0
Ga Ga34 1 0.00000000 0.60696700 0.99738600 1.0
Ga Ga35 1 0.12558450 0.20624150 0.25000000 1.0
Ga Ga36 1 0.00000000 0.00052800 0.25000000 1.0
Ga Ga37 1 0.22256750 0.44905350 0.75000000 1.0
Ga Ga38 1 0.00000000 0.60696700 0.50261400 1.0
Ga Ga39 1 0.27242650 0.63923850 0.75000000 1.0
|
581 | 24,965 |
mp-973603
| -0.660037 | 0 |
Lu2ZnPd
| 0.007728 |
['Lu', 'Pd', 'Zn']
|
# generated using pymatgen
data_Lu2ZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88104356
_cell_length_b 4.88104356
_cell_length_c 4.88104356
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2ZnPd
_chemical_formula_sum 'Lu2 Zn1 Pd1'
_cell_volume 82.22862957
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.75000000 0.75000000 0.75000000 1
Lu Lu1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_Lu2ZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90283800
_cell_length_b 6.90283800
_cell_length_c 6.90283800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2ZnPd
_chemical_formula_sum 'Lu8 Zn4 Pd4'
_cell_volume 328.91451844
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.75000000 0.25000000 0.25000000 1.0
Lu Lu1 1 0.75000000 0.25000000 0.75000000 1.0
Lu Lu2 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu3 1 0.75000000 0.75000000 0.25000000 1.0
Lu Lu4 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu5 1 0.25000000 0.25000000 0.25000000 1.0
Lu Lu6 1 0.25000000 0.75000000 0.25000000 1.0
Lu Lu7 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn8 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
|
582 | 4,805 |
mp-25469
| -1.965812 | 5.311 |
AlCl3
| 0 |
['Al', 'Cl']
|
# generated using pymatgen
data_AlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02417025
_cell_length_b 6.02417025
_cell_length_c 6.65323612
_cell_angle_alpha 81.53498951
_cell_angle_beta 81.53498951
_cell_angle_gamma 119.97023837
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCl3
_chemical_formula_sum 'Al2 Cl6'
_cell_volume 199.90274508
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.83338300 0.16661700 0.00000000 1
Al Al1 1 0.16661700 0.83338300 0.00000000 1
Cl Cl2 1 0.20452700 0.20452700 0.78873300 1
Cl Cl3 1 0.79547300 0.79547300 0.21126700 1
Cl Cl4 1 0.06849700 0.43168000 0.21036800 1
Cl Cl5 1 0.56832000 0.93150300 0.78963200 1
Cl Cl6 1 0.93150300 0.56832000 0.78963200 1
Cl Cl7 1 0.43168000 0.06849700 0.21036800 1
| 12 | 12 |
# generated using pymatgen
data_AlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02688000
_cell_length_b 10.43260400
_cell_length_c 6.65323612
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.11427502
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCl3
_chemical_formula_sum 'Al4 Cl12'
_cell_volume 399.80549046
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.66661700 0.00000000 1.0
Al Al1 1 0.50000000 0.33338300 0.00000000 1.0
Al Al2 1 0.00000000 0.16661700 0.00000000 1.0
Al Al3 1 0.00000000 0.83338300 0.00000000 1.0
Cl Cl4 1 0.79547300 0.00000000 0.78873300 1.0
Cl Cl5 1 0.20452700 0.00000000 0.21126700 1.0
Cl Cl6 1 0.74991150 0.18159150 0.21036800 1.0
Cl Cl7 1 0.25008850 0.18159150 0.78963200 1.0
Cl Cl8 1 0.25008850 0.81840850 0.78963200 1.0
Cl Cl9 1 0.74991150 0.81840850 0.21036800 1.0
Cl Cl10 1 0.29547300 0.50000000 0.78873300 1.0
Cl Cl11 1 0.70452700 0.50000000 0.21126700 1.0
Cl Cl12 1 0.24991150 0.68159150 0.21036800 1.0
Cl Cl13 1 0.75008850 0.68159150 0.78963200 1.0
Cl Cl14 1 0.75008850 0.31840850 0.78963200 1.0
Cl Cl15 1 0.24991150 0.31840850 0.21036800 1.0
|
583 | 5,151 |
mp-1208875
| -2.872404 | 1.9513 |
Sr2ErBiO6
| 0 |
['Bi', 'Er', 'O', 'Sr']
|
# generated using pymatgen
data_Sr2ErBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92615669
_cell_length_b 6.04942000
_cell_length_c 8.45034904
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.07142957
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ErBiO6
_chemical_formula_sum 'Sr4 Er2 Bi2 O12'
_cell_volume 302.94317894
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.01118300 0.45637000 0.25065000 1
Sr Sr1 1 0.98881700 0.54363000 0.74935000 1
Sr Sr2 1 0.48881700 0.95637000 0.24935000 1
Sr Sr3 1 0.51118300 0.04363000 0.75065000 1
Er Er4 1 0.00000000 0.00000000 0.50000000 1
Er Er5 1 0.50000000 0.50000000 0.00000000 1
Bi Bi6 1 0.00000000 0.00000000 0.00000000 1
Bi Bi7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.91031500 0.03074600 0.24465200 1
O O9 1 0.08968500 0.96925400 0.75534800 1
O O10 1 0.58968500 0.53074600 0.25534800 1
O O11 1 0.41031500 0.46925400 0.74465200 1
O O12 1 0.20080100 0.71283700 0.04923800 1
O O13 1 0.79919900 0.28716300 0.95076200 1
O O14 1 0.29919900 0.21283700 0.45076200 1
O O15 1 0.70080100 0.78716300 0.54923800 1
O O16 1 0.28853900 0.20288600 0.04640900 1
O O17 1 0.71146100 0.79711400 0.95359100 1
O O18 1 0.21146100 0.70288600 0.45359100 1
O O19 1 0.78853900 0.29711400 0.54640900 1
| 14 | 14 |
# generated using pymatgen
data_Sr2ErBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92615669
_cell_length_b 6.04942000
_cell_length_c 10.31517664
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.99375878
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ErBiO6
_chemical_formula_sum 'Sr4 Er2 Bi2 O12'
_cell_volume 302.94317889
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.23946700 0.45637000 0.25065000 1.0
Sr Sr1 1 0.76053300 0.54363000 0.74935000 1.0
Sr Sr2 1 0.76053300 0.95637000 0.24935000 1.0
Sr Sr3 1 0.23946700 0.04363000 0.75065000 1.0
Er Er4 1 0.50000000 0.00000000 0.50000000 1.0
Er Er5 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi6 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.33433700 0.03074600 0.24465200 1.0
O O9 1 0.66566300 0.96925400 0.75534800 1.0
O O10 1 0.66566300 0.53074600 0.25534800 1.0
O O11 1 0.33433700 0.46925400 0.74465200 1.0
O O12 1 0.84843700 0.71283700 0.04923800 1.0
O O13 1 0.15156300 0.28716300 0.95076200 1.0
O O14 1 0.15156300 0.21283700 0.45076200 1.0
O O15 1 0.84843700 0.78716300 0.54923800 1.0
O O16 1 0.75787000 0.20288600 0.04640900 1.0
O O17 1 0.24213000 0.79711400 0.95359100 1.0
O O18 1 0.24213000 0.70288600 0.45359100 1.0
O O19 1 0.75787000 0.29711400 0.54640900 1.0
|
584 | 12,284 |
mp-27647
| -0.720052 | 1.3933 |
AuCl3
| 0 |
['Au', 'Cl']
|
# generated using pymatgen
data_AuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.90990300
_cell_length_b 6.92981300
_cell_length_c 7.11072055
_cell_angle_alpha 64.90139298
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AuCl3
_chemical_formula_sum 'Au4 Cl12'
_cell_volume 531.45897740
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 1 0.58390100 0.27800000 0.03982300 1
Au Au1 1 0.08390100 0.22200000 0.96017700 1
Au Au2 1 0.41609900 0.72200000 0.96017700 1
Au Au3 1 0.91609900 0.77800000 0.03982300 1
Cl Cl4 1 0.65423800 0.13578800 0.82759500 1
Cl Cl5 1 0.15423800 0.36421200 0.17240500 1
Cl Cl6 1 0.34576200 0.86421200 0.17240500 1
Cl Cl7 1 0.84576200 0.63578800 0.82759500 1
Cl Cl8 1 0.99530000 0.93955400 0.24506100 1
Cl Cl9 1 0.49530000 0.56044600 0.75493900 1
Cl Cl10 1 0.00470000 0.06044600 0.75493900 1
Cl Cl11 1 0.50470000 0.43955400 0.24506100 1
Cl Cl12 1 0.83507100 0.51524000 0.32262400 1
Cl Cl13 1 0.33507100 0.98476000 0.67737600 1
Cl Cl14 1 0.16492900 0.48476000 0.67737600 1
Cl Cl15 1 0.66492900 0.01524000 0.32262400 1
| 14 | 14 |
# generated using pymatgen
data_AuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92981300
_cell_length_b 11.90990300
_cell_length_c 7.11072055
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.09860702
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AuCl3
_chemical_formula_sum 'Au4 Cl12'
_cell_volume 531.45897746
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 1 0.72200000 0.58390100 0.03982300 1.0
Au Au1 1 0.77800000 0.08390100 0.96017700 1.0
Au Au2 1 0.27800000 0.41609900 0.96017700 1.0
Au Au3 1 0.22200000 0.91609900 0.03982300 1.0
Cl Cl4 1 0.86421200 0.65423800 0.82759500 1.0
Cl Cl5 1 0.63578800 0.15423800 0.17240500 1.0
Cl Cl6 1 0.13578800 0.34576200 0.17240500 1.0
Cl Cl7 1 0.36421200 0.84576200 0.82759500 1.0
Cl Cl8 1 0.06044600 0.99530000 0.24506100 1.0
Cl Cl9 1 0.43955400 0.49530000 0.75493900 1.0
Cl Cl10 1 0.93955400 0.00470000 0.75493900 1.0
Cl Cl11 1 0.56044600 0.50470000 0.24506100 1.0
Cl Cl12 1 0.48476000 0.83507100 0.32262400 1.0
Cl Cl13 1 0.01524000 0.33507100 0.67737600 1.0
Cl Cl14 1 0.51524000 0.16492900 0.67737600 1.0
Cl Cl15 1 0.98476000 0.66492900 0.32262400 1.0
|
585 | 39,076 |
mp-1112161
| -1.311887 | 2.801 |
Cs2RbBiI6
| 0.050986 |
['Bi', 'Cs', 'I', 'Rb']
|
# generated using pymatgen
data_Cs2RbBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30351847
_cell_length_b 9.30351847
_cell_length_c 9.30351847
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbBiI6
_chemical_formula_sum 'Cs2 Rb1 Bi1 I6'
_cell_volume 569.41207794
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.76566500 0.23433500 0.23433500 1
I I5 1 0.23433500 0.23433500 0.76566500 1
I I6 1 0.23433500 0.76566500 0.76566500 1
I I7 1 0.23433500 0.76566500 0.23433500 1
I I8 1 0.76566500 0.23433500 0.76566500 1
I I9 1 0.76566500 0.76566500 0.23433500 1
| 225 | 225 |
# generated using pymatgen
data_Cs2RbBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.15716200
_cell_length_b 13.15716200
_cell_length_c 13.15716200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbBiI6
_chemical_formula_sum 'Cs8 Rb4 Bi4 I24'
_cell_volume 2277.64831075
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb8 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb9 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb10 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.23433500 0.00000000 1.0
I I17 1 0.73433500 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.76566500 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.73433500 1.0
I I20 1 0.00000000 0.50000000 0.26566500 1.0
I I21 1 0.76566500 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.73433500 0.50000000 1.0
I I23 1 0.73433500 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.26566500 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.23433500 1.0
I I26 1 0.00000000 0.00000000 0.76566500 1.0
I I27 1 0.76566500 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.23433500 0.50000000 1.0
I I29 1 0.23433500 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.76566500 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.23433500 1.0
I I32 1 0.50000000 0.50000000 0.76566500 1.0
I I33 1 0.26566500 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.73433500 0.00000000 1.0
I I35 1 0.23433500 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.26566500 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.73433500 1.0
I I38 1 0.50000000 0.00000000 0.26566500 1.0
I I39 1 0.26566500 0.50000000 0.00000000 1.0
|
586 | 44,906 |
mp-754588
| -2.558127 | 0 |
ZrBiO4
| 0.078563 |
['Zr', 'Bi', 'O']
|
# generated using pymatgen
data_ZrBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59814550
_cell_length_b 6.59814550
_cell_length_c 6.59814550
_cell_angle_alpha 132.39139335
_cell_angle_beta 132.39139335
_cell_angle_gamma 69.61156168
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrBiO4
_chemical_formula_sum 'Zr2 Bi2 O8'
_cell_volume 153.69146663
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.75000000 0.25000000 0.50000000 1
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1
Bi Bi2 1 0.25000000 0.75000000 0.50000000 1
Bi Bi3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.61590300 0.58682200 0.49419800 1
O O5 1 0.09262500 0.12170500 0.50580200 1
O O6 1 0.87829500 0.38409700 0.97092000 1
O O7 1 0.41317800 0.90737500 0.02908000 1
O O8 1 0.33682200 0.34262500 0.47092000 1
O O9 1 0.87170500 0.86590300 0.52908000 1
O O10 1 0.65737500 0.12829500 0.99419800 1
O O11 1 0.13409700 0.66317800 0.00580200 1
| 88 | 88 |
# generated using pymatgen
data_ZrBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32620800
_cell_length_b 5.32620800
_cell_length_c 10.83536399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrBiO4
_chemical_formula_sum 'Zr4 Bi4 O16'
_cell_volume 307.38293277
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr1 1 0.00000000 0.50000000 0.25000000 1.0
Zr Zr2 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr3 1 0.50000000 0.00000000 0.75000000 1.0
Bi Bi4 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi5 1 0.50000000 0.00000000 0.25000000 1.0
Bi Bi6 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi7 1 0.00000000 0.50000000 0.75000000 1.0
O O8 1 0.26163950 0.26744150 0.60426350 1.0
O O9 1 0.73836050 0.73255850 0.60426350 1.0
O O10 1 0.73255850 0.26163950 0.39573650 1.0
O O11 1 0.26744150 0.73836050 0.39573650 1.0
O O12 1 0.23255850 0.26163950 0.35426350 1.0
O O13 1 0.76744150 0.73836050 0.35426350 1.0
O O14 1 0.26163950 0.76744150 0.64573650 1.0
O O15 1 0.73836050 0.23255850 0.64573650 1.0
O O16 1 0.76163950 0.76744150 0.10426350 1.0
O O17 1 0.23836050 0.23255850 0.10426350 1.0
O O18 1 0.23255850 0.76163950 0.89573650 1.0
O O19 1 0.76744150 0.23836050 0.89573650 1.0
O O20 1 0.73255850 0.76163950 0.85426350 1.0
O O21 1 0.26744150 0.23836050 0.85426350 1.0
O O22 1 0.76163950 0.26744150 0.14573650 1.0
O O23 1 0.23836050 0.73255850 0.14573650 1.0
|
587 | 23,620 |
mp-1187614
| -0.549446 | 0 |
YbLuHg2
| 0.005351 |
['Hg', 'Lu', 'Yb']
|
# generated using pymatgen
data_YbLuHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20933485
_cell_length_b 5.20933485
_cell_length_c 5.20933485
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbLuHg2
_chemical_formula_sum 'Yb1 Lu1 Hg2'
_cell_volume 99.96128394
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_YbLuHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36711200
_cell_length_b 7.36711200
_cell_length_c 7.36711200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbLuHg2
_chemical_formula_sum 'Yb4 Lu4 Hg8'
_cell_volume 399.84513508
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
588 | 38,456 |
mp-863729
| -0.577619 | 0 |
Ho2OsPd
| 0.04742 |
['Ho', 'Os', 'Pd']
|
# generated using pymatgen
data_Ho2OsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85902850
_cell_length_b 4.85902850
_cell_length_c 4.85902850
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2OsPd
_chemical_formula_sum 'Ho2 Os1 Pd1'
_cell_volume 81.12100835
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.25000000 0.25000000 1
Ho Ho1 1 0.75000000 0.75000000 0.75000000 1
Os Os2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_Ho2OsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87170400
_cell_length_b 6.87170400
_cell_length_c 6.87170400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2OsPd
_chemical_formula_sum 'Ho8 Os4 Pd4'
_cell_volume 324.48403406
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.75000000 0.25000000 0.75000000 1.0
Ho Ho1 1 0.75000000 0.25000000 0.25000000 1.0
Ho Ho2 1 0.75000000 0.75000000 0.25000000 1.0
Ho Ho3 1 0.75000000 0.75000000 0.75000000 1.0
Ho Ho4 1 0.25000000 0.25000000 0.25000000 1.0
Ho Ho5 1 0.25000000 0.25000000 0.75000000 1.0
Ho Ho6 1 0.25000000 0.75000000 0.75000000 1.0
Ho Ho7 1 0.25000000 0.75000000 0.25000000 1.0
Os Os8 1 0.00000000 0.50000000 0.00000000 1.0
Os Os9 1 0.00000000 0.00000000 0.50000000 1.0
Os Os10 1 0.50000000 0.50000000 0.50000000 1.0
Os Os11 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
|
589 | 31,304 |
mp-1288025
| -2.262333 | 1.3273 |
Li2MnCrO4
| 0.021913 |
['Cr', 'Li', 'Mn', 'O']
|
# generated using pymatgen
data_Li2MnCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20876442
_cell_length_b 5.83963648
_cell_length_c 5.20857213
_cell_angle_alpha 90.02240332
_cell_angle_beta 68.18243503
_cell_angle_gamma 89.91243328
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnCrO4
_chemical_formula_sum 'Li4 Mn2 Cr2 O8'
_cell_volume 147.08232113
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.49702700 0.25004600 0.00290900 1
Li Li1 1 0.00280600 0.75000300 0.49705600 1
Li Li2 1 0.50035700 0.00114500 0.50004300 1
Li Li3 1 0.99988900 0.49883900 0.99955500 1
Mn Mn4 1 0.99626500 0.99864400 0.99472900 1
Mn Mn5 1 0.50527200 0.50120400 0.50375600 1
Cr Cr6 1 0.50159300 0.74997700 0.99872900 1
Cr Cr7 1 0.99988000 0.24996800 0.50015200 1
O O8 1 0.75520000 0.26421700 0.28008200 1
O O9 1 0.27953100 0.73611800 0.75528000 1
O O10 1 0.21974800 0.23567400 0.74477000 1
O O11 1 0.74488300 0.76402700 0.22038100 1
O O12 1 0.22875700 0.00057200 0.23049600 1
O O13 1 0.73534500 0.50020700 0.73611200 1
O O14 1 0.26952900 0.49951300 0.27129300 1
O O15 1 0.76391900 0.99984600 0.76465800 1
| 20 | 20 |
# generated using pymatgen
data_Li2MnCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83904277
_cell_length_b 8.62707832
_cell_length_c 5.83963648
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnCrO4
_chemical_formula_sum 'Li8 Mn4 Cr4 O16'
_cell_volume 294.16514328
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25370900 0.00000000 0.00000000 1.0
Li Li1 1 0.74629100 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.25019950 0.75000000 1.0
Li Li3 1 0.50000000 0.74980050 0.25000000 1.0
Li Li4 1 0.75370900 0.50000000 0.00000000 1.0
Li Li5 1 0.24629100 0.50000000 0.50000000 1.0
Li Li6 1 0.00000000 0.75019950 0.75000000 1.0
Li Li7 1 0.00000000 0.24980050 0.25000000 1.0
Mn Mn8 1 0.50000000 0.74549650 0.75000000 1.0
Mn Mn9 1 0.50000000 0.25450350 0.25000000 1.0
Mn Mn10 1 0.00000000 0.24549650 0.75000000 1.0
Mn Mn11 1 0.00000000 0.75450350 0.25000000 1.0
Cr Cr12 1 0.74933600 0.50000000 0.50000000 1.0
Cr Cr13 1 0.25066400 0.50000000 0.00000000 1.0
Cr Cr14 1 0.24933600 0.00000000 0.50000000 1.0
Cr Cr15 1 0.75066400 0.00000000 0.00000000 1.0
O O16 1 0.26320900 0.26764050 0.01429300 1.0
O O17 1 0.73679100 0.26764050 0.48570700 1.0
O O18 1 0.76320900 0.23235950 0.98570700 1.0
O O19 1 0.23679100 0.23235950 0.51429300 1.0
O O20 1 0.50000000 0.97962600 0.75000000 1.0
O O21 1 0.50000000 0.48572800 0.25000000 1.0
O O22 1 0.50000000 0.02037400 0.25000000 1.0
O O23 1 0.50000000 0.51427200 0.75000000 1.0
O O24 1 0.76320900 0.76764050 0.01429300 1.0
O O25 1 0.23679100 0.76764050 0.48570700 1.0
O O26 1 0.26320900 0.73235950 0.98570700 1.0
O O27 1 0.73679100 0.73235950 0.51429300 1.0
O O28 1 0.00000000 0.47962600 0.75000000 1.0
O O29 1 0.00000000 0.98572800 0.25000000 1.0
O O30 1 0.00000000 0.52037400 0.25000000 1.0
O O31 1 0.00000000 0.01427200 0.75000000 1.0
|
590 | 19,133 |
mp-1189645
| -1.943301 | 0.1695 |
Tb7RhBr12
| 0 |
['Br', 'Rh', 'Tb']
|
# generated using pymatgen
data_Tb7RhBr12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.31381206
_cell_length_b 9.31381206
_cell_length_c 9.31381192
_cell_angle_alpha 107.17819911
_cell_angle_beta 107.17819911
_cell_angle_gamma 107.17820076
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb7RhBr12
_chemical_formula_sum 'Tb7 Rh1 Br12'
_cell_volume 669.56748641
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.31063500 0.10282700 0.02611200 1
Tb Tb1 1 0.02611200 0.31063500 0.10282700 1
Tb Tb2 1 0.10282700 0.02611200 0.31063500 1
Tb Tb3 1 0.68936500 0.89717300 0.97388800 1
Tb Tb4 1 0.97388800 0.68936500 0.89717300 1
Tb Tb5 1 0.89717300 0.97388800 0.68936500 1
Tb Tb6 1 0.50000000 0.50000000 0.50000000 1
Rh Rh7 1 0.00000000 0.00000000 0.00000000 1
Br Br8 1 0.67996000 0.21959900 0.07228900 1
Br Br9 1 0.07228900 0.67996000 0.21959900 1
Br Br10 1 0.21959900 0.07228900 0.67996000 1
Br Br11 1 0.32004000 0.78040100 0.92771100 1
Br Br12 1 0.92771100 0.32004000 0.78040100 1
Br Br13 1 0.78040100 0.92771100 0.32004000 1
Br Br14 1 0.46814300 0.17039900 0.39031000 1
Br Br15 1 0.39031000 0.46814300 0.17039900 1
Br Br16 1 0.17039900 0.39031000 0.46814300 1
Br Br17 1 0.53185700 0.82960100 0.60969000 1
Br Br18 1 0.60969000 0.53185700 0.82960100 1
Br Br19 1 0.82960100 0.60969000 0.53185700 1
| 148 | 148 |
# generated using pymatgen
data_Tb7RhBr12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.99115586
_cell_length_b 14.99115586
_cell_length_c 10.32083281
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb7RhBr12
_chemical_formula_sum 'Tb21 Rh3 Br36'
_cell_volume 2008.70247034
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.16411033 0.12041267 0.14652467 1.0
Tb Tb1 1 0.87958733 0.04369767 0.14652467 1.0
Tb Tb2 1 0.95630233 0.83588967 0.14652467 1.0
Tb Tb3 1 0.83588967 0.87958733 0.85347533 1.0
Tb Tb4 1 0.12041267 0.95630233 0.85347533 1.0
Tb Tb5 1 0.04369767 0.16411033 0.85347533 1.0
Tb Tb6 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb7 1 0.83077700 0.45374600 0.47985800 1.0
Tb Tb8 1 0.54625400 0.37703100 0.47985800 1.0
Tb Tb9 1 0.62296900 0.16922300 0.47985800 1.0
Tb Tb10 1 0.50255633 0.21292067 0.18680867 1.0
Tb Tb11 1 0.78707933 0.28963567 0.18680867 1.0
Tb Tb12 1 0.71036433 0.49744367 0.18680867 1.0
Tb Tb13 1 0.66666667 0.33333333 0.83333333 1.0
Tb Tb14 1 0.49744367 0.78707933 0.81319133 1.0
Tb Tb15 1 0.21292067 0.71036433 0.81319133 1.0
Tb Tb16 1 0.28963567 0.50255633 0.81319133 1.0
Tb Tb17 1 0.16922300 0.54625400 0.52014200 1.0
Tb Tb18 1 0.45374600 0.62296900 0.52014200 1.0
Tb Tb19 1 0.37703100 0.83077700 0.52014200 1.0
Tb Tb20 1 0.33333333 0.66666667 0.16666667 1.0
Rh Rh21 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh22 1 0.66666667 0.33333333 0.33333333 1.0
Rh Rh23 1 0.33333333 0.66666667 0.66666667 1.0
Br Br24 1 0.35601067 0.25166033 0.32394933 1.0
Br Br25 1 0.74833967 0.10435033 0.32394933 1.0
Br Br26 1 0.89564967 0.64398933 0.32394933 1.0
Br Br27 1 0.64398933 0.74833967 0.67605067 1.0
Br Br28 1 0.25166033 0.89564967 0.67605067 1.0
Br Br29 1 0.10435033 0.35601067 0.67605067 1.0
Br Br30 1 0.12519233 0.95264067 0.34295067 1.0
Br Br31 1 0.04735933 0.17255167 0.34295067 1.0
Br Br32 1 0.82744833 0.87480767 0.34295067 1.0
Br Br33 1 0.87480767 0.04735933 0.65704933 1.0
Br Br34 1 0.95264067 0.82744833 0.65704933 1.0
Br Br35 1 0.17255167 0.12519233 0.65704933 1.0
Br Br36 1 0.02267733 0.58499367 0.65728267 1.0
Br Br37 1 0.41500633 0.43768367 0.65728267 1.0
Br Br38 1 0.56231633 0.97732267 0.65728267 1.0
Br Br39 1 0.31065600 0.08167300 0.00938400 1.0
Br Br40 1 0.91832700 0.22898300 0.00938400 1.0
Br Br41 1 0.77101700 0.68934400 0.00938400 1.0
Br Br42 1 0.79185900 0.28597400 0.67628400 1.0
Br Br43 1 0.71402600 0.50588500 0.67628400 1.0
Br Br44 1 0.49411500 0.20814100 0.67628400 1.0
Br Br45 1 0.54147433 0.38069267 0.99038267 1.0
Br Br46 1 0.61930733 0.16078167 0.99038267 1.0
Br Br47 1 0.83921833 0.45852567 0.99038267 1.0
Br Br48 1 0.68934400 0.91832700 0.99061600 1.0
Br Br49 1 0.08167300 0.77101700 0.99061600 1.0
Br Br50 1 0.22898300 0.31065600 0.99061600 1.0
Br Br51 1 0.97732267 0.41500633 0.34271733 1.0
Br Br52 1 0.58499367 0.56231633 0.34271733 1.0
Br Br53 1 0.43768367 0.02267733 0.34271733 1.0
Br Br54 1 0.45852567 0.61930733 0.00961733 1.0
Br Br55 1 0.38069267 0.83921833 0.00961733 1.0
Br Br56 1 0.16078167 0.54147433 0.00961733 1.0
Br Br57 1 0.20814100 0.71402600 0.32371600 1.0
Br Br58 1 0.28597400 0.49411500 0.32371600 1.0
Br Br59 1 0.50588500 0.79185900 0.32371600 1.0
|
591 | 37,386 |
mp-752726
| -3.540931 | 2.7472 |
BaLa2O4
| 0.041428 |
['Ba', 'La', 'O']
|
# generated using pymatgen
data_BaLa2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31597302
_cell_length_b 6.31597302
_cell_length_c 11.92853600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.33138807
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLa2O4
_chemical_formula_sum 'Ba2 La4 O8'
_cell_volume 263.80434977
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.88991500 0.11008500 0.25000000 1
Ba Ba1 1 0.11008500 0.88991500 0.75000000 1
La La2 1 0.63379700 0.36620300 0.42747100 1
La La3 1 0.63379700 0.36620300 0.07252900 1
La La4 1 0.36620300 0.63379700 0.57252900 1
La La5 1 0.36620300 0.63379700 0.92747100 1
O O6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.54593500 0.45406500 0.25000000 1
O O9 1 0.73711500 0.26288500 0.60404500 1
O O10 1 0.73711500 0.26288500 0.89595500 1
O O11 1 0.45406500 0.54593500 0.75000000 1
O O12 1 0.26288500 0.73711500 0.39595500 1
O O13 1 0.26288500 0.73711500 0.10404500 1
| 63 | 63 |
# generated using pymatgen
data_BaLa2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65827400
_cell_length_b 12.09062000
_cell_length_c 11.92853600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLa2O4
_chemical_formula_sum 'Ba4 La8 O16'
_cell_volume 527.60869994
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.11008500 0.75000000 1.0
Ba Ba1 1 0.50000000 0.38991500 0.25000000 1.0
Ba Ba2 1 0.50000000 0.61008500 0.75000000 1.0
Ba Ba3 1 0.00000000 0.88991500 0.25000000 1.0
La La4 1 0.00000000 0.36620300 0.92747100 1.0
La La5 1 0.00000000 0.36620300 0.57252900 1.0
La La6 1 0.50000000 0.13379700 0.07252900 1.0
La La7 1 0.50000000 0.13379700 0.42747100 1.0
La La8 1 0.50000000 0.86620300 0.92747100 1.0
La La9 1 0.50000000 0.86620300 0.57252900 1.0
La La10 1 0.00000000 0.63379700 0.07252900 1.0
La La11 1 0.00000000 0.63379700 0.42747100 1.0
O O12 1 0.00000000 0.00000000 0.50000000 1.0
O O13 1 0.00000000 0.00000000 0.00000000 1.0
O O14 1 0.00000000 0.45406500 0.75000000 1.0
O O15 1 0.00000000 0.26288500 0.10404500 1.0
O O16 1 0.00000000 0.26288500 0.39595500 1.0
O O17 1 0.50000000 0.04593500 0.25000000 1.0
O O18 1 0.50000000 0.23711500 0.89595500 1.0
O O19 1 0.50000000 0.23711500 0.60404500 1.0
O O20 1 0.50000000 0.50000000 0.50000000 1.0
O O21 1 0.50000000 0.50000000 0.00000000 1.0
O O22 1 0.50000000 0.95406500 0.75000000 1.0
O O23 1 0.50000000 0.76288500 0.10404500 1.0
O O24 1 0.50000000 0.76288500 0.39595500 1.0
O O25 1 0.00000000 0.54593500 0.25000000 1.0
O O26 1 0.00000000 0.73711500 0.89595500 1.0
O O27 1 0.00000000 0.73711500 0.60404500 1.0
|
592 | 2,259 |
mp-16719
| -0.175109 | 0 |
Al12Tc
| 0 |
['Al', 'Tc']
|
# generated using pymatgen
data_Al12Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52342642
_cell_length_b 6.52342642
_cell_length_c 6.52342642
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al12Tc
_chemical_formula_sum 'Al12 Tc1'
_cell_volume 213.70043881
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.30802300 0.18752400 0.49554700 1
Al Al1 1 0.81247600 0.12049800 0.30802300 1
Al Al2 1 0.87950200 0.69197700 0.18752400 1
Al Al3 1 0.81247600 0.50445300 0.69197700 1
Al Al4 1 0.12049800 0.30802300 0.81247600 1
Al Al5 1 0.18752400 0.87950200 0.69197700 1
Al Al6 1 0.50445300 0.69197700 0.81247600 1
Al Al7 1 0.49554700 0.30802300 0.18752400 1
Al Al8 1 0.18752400 0.49554700 0.30802300 1
Al Al9 1 0.30802300 0.81247600 0.12049800 1
Al Al10 1 0.69197700 0.18752400 0.87950200 1
Al Al11 1 0.69197700 0.81247600 0.50445300 1
Tc Tc12 1 0.00000000 0.00000000 0.00000000 1
| 204 | 204 |
# generated using pymatgen
data_Al12Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53260400
_cell_length_b 7.53260400
_cell_length_c 7.53260400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al12Tc
_chemical_formula_sum 'Al24 Tc2'
_cell_volume 427.40087757
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.30802300 0.00000000 0.18752400 1.0
Al Al1 1 0.50000000 0.31247600 0.80802300 1.0
Al Al2 1 0.18752400 0.69197700 0.00000000 1.0
Al Al3 1 0.50000000 0.31247600 0.19197700 1.0
Al Al4 1 0.31247600 0.80802300 0.50000000 1.0
Al Al5 1 0.00000000 0.18752400 0.69197700 1.0
Al Al6 1 0.31247600 0.19197700 0.50000000 1.0
Al Al7 1 0.18752400 0.30802300 0.00000000 1.0
Al Al8 1 0.00000000 0.18752400 0.30802300 1.0
Al Al9 1 0.80802300 0.50000000 0.31247600 1.0
Al Al10 1 0.69197700 0.00000000 0.18752400 1.0
Al Al11 1 0.19197700 0.50000000 0.31247600 1.0
Al Al12 1 0.80802300 0.50000000 0.68752400 1.0
Al Al13 1 0.00000000 0.81247600 0.30802300 1.0
Al Al14 1 0.68752400 0.19197700 0.50000000 1.0
Al Al15 1 0.00000000 0.81247600 0.69197700 1.0
Al Al16 1 0.81247600 0.30802300 0.00000000 1.0
Al Al17 1 0.50000000 0.68752400 0.19197700 1.0
Al Al18 1 0.81247600 0.69197700 0.00000000 1.0
Al Al19 1 0.68752400 0.80802300 0.50000000 1.0
Al Al20 1 0.50000000 0.68752400 0.80802300 1.0
Al Al21 1 0.30802300 0.00000000 0.81247600 1.0
Al Al22 1 0.19197700 0.50000000 0.68752400 1.0
Al Al23 1 0.69197700 0.00000000 0.81247600 1.0
Tc Tc24 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc25 1 0.50000000 0.50000000 0.50000000 1.0
|
593 | 5,405 |
mp-6253
| -3.357589 | 6.8545 |
KLiBeF4
| 0 |
['Be', 'F', 'K', 'Li']
|
# generated using pymatgen
data_KLiBeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13905459
_cell_length_b 5.13905459
_cell_length_c 8.74568500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000763
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLiBeF4
_chemical_formula_sum 'K2 Li2 Be2 F8'
_cell_volume 200.02804569
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.49815700 1
K K1 1 0.00000000 0.00000000 0.99815700 1
Li Li2 1 0.66666700 0.33333300 0.30320200 1
Li Li3 1 0.33333300 0.66666700 0.80320200 1
Be Be4 1 0.33333300 0.66666700 0.19549400 1
Be Be5 1 0.66666700 0.33333300 0.69549400 1
F F6 1 0.62064000 0.66256500 0.25098700 1
F F7 1 0.66256500 0.04192500 0.75098700 1
F F8 1 0.33333300 0.66666700 0.01618700 1
F F9 1 0.66666700 0.33333300 0.51618700 1
F F10 1 0.33743500 0.95807500 0.25098700 1
F F11 1 0.37936000 0.33743500 0.75098700 1
F F12 1 0.95807500 0.62064000 0.75098700 1
F F13 1 0.04192500 0.37936000 0.25098700 1
| 173 | 173 |
# generated using pymatgen
data_KLiBeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13905459
_cell_length_b 5.13905459
_cell_length_c 8.74568500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLiBeF4
_chemical_formula_sum 'K2 Li2 Be2 F8'
_cell_volume 200.02806085
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.49815700 1.0
K K1 1 0.00000000 0.00000000 0.99815700 1.0
Li Li2 1 0.66666667 0.33333333 0.30320200 1.0
Li Li3 1 0.33333333 0.66666667 0.80320200 1.0
Be Be4 1 0.33333333 0.66666667 0.19549400 1.0
Be Be5 1 0.66666667 0.33333333 0.69549400 1.0
F F6 1 0.62064000 0.66256500 0.25098700 1.0
F F7 1 0.66256500 0.04192500 0.75098700 1.0
F F8 1 0.33333333 0.66666667 0.01618700 1.0
F F9 1 0.66666667 0.33333333 0.51618700 1.0
F F10 1 0.33743500 0.95807500 0.25098700 1.0
F F11 1 0.37936000 0.33743500 0.75098700 1.0
F F12 1 0.95807500 0.62064000 0.75098700 1.0
F F13 1 0.04192500 0.37936000 0.25098700 1.0
|
594 | 17,805 |
mp-25250
| -2.506595 | 1.985 |
MoP2O7
| 0 |
['Mo', 'O', 'P']
|
# generated using pymatgen
data_MoP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40338000
_cell_length_b 4.98788600
_cell_length_c 7.06614511
_cell_angle_alpha 73.85765944
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoP2O7
_chemical_formula_sum 'Mo2 P4 O14'
_cell_volume 284.50105645
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.05236200 0.78770400 0.72591800 1
Mo Mo1 1 0.55236200 0.21229600 0.27408200 1
P P2 1 0.36715200 0.61390300 0.51009900 1
P P3 1 0.28494400 0.24595300 0.89392300 1
P P4 1 0.86715200 0.38609700 0.48990100 1
P P5 1 0.78494400 0.75404700 0.10607700 1
O O6 1 0.14607800 0.44036400 0.91320700 1
O O7 1 0.22470900 0.00339000 0.82059500 1
O O8 1 0.72470900 0.99661000 0.17940500 1
O O9 1 0.38391900 0.14433500 0.07837700 1
O O10 1 0.98885500 0.14882800 0.53012100 1
O O11 1 0.69610400 0.28381500 0.49044800 1
O O12 1 0.38437000 0.43037500 0.36875000 1
O O13 1 0.64607800 0.55963600 0.08679300 1
O O14 1 0.48885500 0.85117200 0.46987900 1
O O15 1 0.40755300 0.42524900 0.72965500 1
O O16 1 0.90755300 0.57475100 0.27034500 1
O O17 1 0.88437000 0.56962500 0.63125000 1
O O18 1 0.19610400 0.71618500 0.50955200 1
O O19 1 0.88391900 0.85566500 0.92162300 1
| 4 | 4 |
# generated using pymatgen
data_MoP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98788600
_cell_length_b 8.40338000
_cell_length_c 7.06614511
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.14234056
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoP2O7
_chemical_formula_sum 'Mo2 P4 O14'
_cell_volume 284.50105642
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.21229600 0.94763800 0.72591800 1.0
Mo Mo1 1 0.78770400 0.44763800 0.27408200 1.0
P P2 1 0.38609700 0.63284800 0.51009900 1.0
P P3 1 0.75404700 0.71505600 0.89392300 1.0
P P4 1 0.61390300 0.13284800 0.48990100 1.0
P P5 1 0.24595300 0.21505600 0.10607700 1.0
O O6 1 0.55963600 0.85392200 0.91320700 1.0
O O7 1 0.99661000 0.77529100 0.82059500 1.0
O O8 1 0.00339000 0.27529100 0.17940500 1.0
O O9 1 0.85566500 0.61608100 0.07837700 1.0
O O10 1 0.85117200 0.01114500 0.53012100 1.0
O O11 1 0.71618500 0.30389600 0.49044800 1.0
O O12 1 0.56962500 0.61563000 0.36875000 1.0
O O13 1 0.44036400 0.35392200 0.08679300 1.0
O O14 1 0.14882800 0.51114500 0.46987900 1.0
O O15 1 0.57475100 0.59244700 0.72965500 1.0
O O16 1 0.42524900 0.09244700 0.27034500 1.0
O O17 1 0.43037500 0.11563000 0.63125000 1.0
O O18 1 0.28381500 0.80389600 0.50955200 1.0
O O19 1 0.14433500 0.11608100 0.92162300 1.0
|
595 | 33,326 |
mp-22414
| -1.06674 | 0.0626 |
CuSeO3
| 0.028768 |
['Cu', 'Se', 'O']
|
# generated using pymatgen
data_CuSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47677600
_cell_length_b 6.15155100
_cell_length_c 7.30675800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSeO3
_chemical_formula_sum 'Cu4 Se4 O12'
_cell_volume 246.16954975
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.00000000 0.00000000 1
Cu Cu1 1 0.00000000 0.50000000 0.00000000 1
Cu Cu2 1 0.00000000 0.50000000 0.50000000 1
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1
Se Se4 1 0.00867300 0.04562500 0.25000000 1
Se Se5 1 0.50867300 0.45437500 0.75000000 1
Se Se6 1 0.49132700 0.54562500 0.25000000 1
Se Se7 1 0.99132700 0.95437500 0.75000000 1
O O8 1 0.91521300 0.20593400 0.43244100 1
O O9 1 0.41521300 0.29406600 0.56755900 1
O O10 1 0.58478700 0.70593400 0.06755900 1
O O11 1 0.08478700 0.79406600 0.93244100 1
O O12 1 0.08478700 0.79406600 0.56755900 1
O O13 1 0.58478700 0.70593400 0.43244100 1
O O14 1 0.41521300 0.29406600 0.93244100 1
O O15 1 0.91521300 0.20593400 0.06755900 1
O O16 1 0.33469700 0.07134400 0.25000000 1
O O17 1 0.83469700 0.42865600 0.75000000 1
O O18 1 0.16530300 0.57134400 0.25000000 1
O O19 1 0.66530300 0.92865600 0.75000000 1
| 62 | 62 |
# generated using pymatgen
data_CuSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47677600
_cell_length_b 6.15155100
_cell_length_c 7.30675800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSeO3
_chemical_formula_sum 'Cu4 Se4 O12'
_cell_volume 246.16954975
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1.0
Se Se4 1 0.00867300 0.04562500 0.25000000 1.0
Se Se5 1 0.50867300 0.45437500 0.75000000 1.0
Se Se6 1 0.49132700 0.54562500 0.25000000 1.0
Se Se7 1 0.99132700 0.95437500 0.75000000 1.0
O O8 1 0.91521300 0.20593400 0.43244100 1.0
O O9 1 0.41521300 0.29406600 0.56755900 1.0
O O10 1 0.58478700 0.70593400 0.06755900 1.0
O O11 1 0.08478700 0.79406600 0.93244100 1.0
O O12 1 0.08478700 0.79406600 0.56755900 1.0
O O13 1 0.58478700 0.70593400 0.43244100 1.0
O O14 1 0.41521300 0.29406600 0.93244100 1.0
O O15 1 0.91521300 0.20593400 0.06755900 1.0
O O16 1 0.33469700 0.07134400 0.25000000 1.0
O O17 1 0.83469700 0.42865600 0.75000000 1.0
O O18 1 0.16530300 0.57134400 0.25000000 1.0
O O19 1 0.66530300 0.92865600 0.75000000 1.0
|
596 | 23,588 |
mp-1184427
| -0.384213 | 0 |
Gd2AlZn
| 0.005105 |
['Al', 'Gd', 'Zn']
|
# generated using pymatgen
data_Gd2AlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15984728
_cell_length_b 5.15984728
_cell_length_c 5.15984728
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2AlZn
_chemical_formula_sum 'Gd2 Al1 Zn1'
_cell_volume 97.13942862
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.25000000 0.25000000 0.25000000 1
Gd Gd1 1 0.75000000 0.75000000 0.75000000 1
Al Al2 1 0.50000000 0.50000000 0.50000000 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_Gd2AlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29712600
_cell_length_b 7.29712600
_cell_length_c 7.29712600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2AlZn
_chemical_formula_sum 'Gd8 Al4 Zn4'
_cell_volume 388.55771499
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.75000000 0.25000000 0.75000000 1.0
Gd Gd1 1 0.75000000 0.25000000 0.25000000 1.0
Gd Gd2 1 0.75000000 0.75000000 0.25000000 1.0
Gd Gd3 1 0.75000000 0.75000000 0.75000000 1.0
Gd Gd4 1 0.25000000 0.25000000 0.25000000 1.0
Gd Gd5 1 0.25000000 0.25000000 0.75000000 1.0
Gd Gd6 1 0.25000000 0.75000000 0.75000000 1.0
Gd Gd7 1 0.25000000 0.75000000 0.25000000 1.0
Al Al8 1 0.00000000 0.50000000 0.00000000 1.0
Al Al9 1 0.00000000 0.00000000 0.50000000 1.0
Al Al10 1 0.50000000 0.50000000 0.50000000 1.0
Al Al11 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn12 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn13 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn14 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn15 1 0.50000000 0.50000000 0.00000000 1.0
|
597 | 23,009 |
mp-1019535
| -3.449648 | 4.944 |
BaAl2(SiO4)2
| 0.004654 |
['Al', 'Ba', 'O', 'Si']
|
# generated using pymatgen
data_BaAl2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34500962
_cell_length_b 5.34500962
_cell_length_c 7.96328900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999525
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAl2(SiO4)2
_chemical_formula_sum 'Ba1 Al2 Si2 O8'
_cell_volume 197.02444438
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.66666700 0.33333300 0.70306700 1
Al Al2 1 0.33333300 0.66666700 0.29693300 1
Si Si3 1 0.66666700 0.33333300 0.28647200 1
Si Si4 1 0.33333300 0.66666700 0.71352800 1
O O5 1 0.66666700 0.33333300 0.48741400 1
O O6 1 0.33333300 0.66666700 0.51258600 1
O O7 1 0.56237200 0.98877100 0.79042900 1
O O8 1 0.42640000 0.43762800 0.79042900 1
O O9 1 0.01122900 0.57360000 0.79042900 1
O O10 1 0.43762800 0.01122900 0.20957100 1
O O11 1 0.57360000 0.56237200 0.20957100 1
O O12 1 0.98877100 0.42640000 0.20957100 1
| 147 | 147 |
# generated using pymatgen
data_BaAl2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34500962
_cell_length_b 5.34500962
_cell_length_c 7.96328900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAl2(SiO4)2
_chemical_formula_sum 'Ba1 Al2 Si2 O8'
_cell_volume 197.02443524
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.66666667 0.33333333 0.70306700 1.0
Al Al2 1 0.33333333 0.66666667 0.29693300 1.0
Si Si3 1 0.66666667 0.33333333 0.28647200 1.0
Si Si4 1 0.33333333 0.66666667 0.71352800 1.0
O O5 1 0.66666667 0.33333333 0.48741400 1.0
O O6 1 0.33333333 0.66666667 0.51258600 1.0
O O7 1 0.56237200 0.98877100 0.79042900 1.0
O O8 1 0.42639900 0.43762800 0.79042900 1.0
O O9 1 0.01122900 0.57360100 0.79042900 1.0
O O10 1 0.43762800 0.01122900 0.20957100 1.0
O O11 1 0.57360100 0.56237200 0.20957100 1.0
O O12 1 0.98877100 0.42639900 0.20957100 1.0
|
598 | 6,662 |
mp-1208560
| -1.746012 | 2.7749 |
TaTlCl6
| 0 |
['Cl', 'Ta', 'Tl']
|
# generated using pymatgen
data_TaTlCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96613724
_cell_length_b 6.96613724
_cell_length_c 12.51991874
_cell_angle_alpha 79.40092853
_cell_angle_beta 79.40092853
_cell_angle_gamma 55.52735059
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTlCl6
_chemical_formula_sum 'Ta2 Tl2 Cl12'
_cell_volume 489.92593139
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.50000000 0.00000000 0.50000000 1
Ta Ta1 1 0.00000000 0.50000000 0.00000000 1
Tl Tl2 1 0.88147100 0.11852900 0.75000000 1
Tl Tl3 1 0.11852900 0.88147100 0.25000000 1
Cl Cl4 1 0.46289700 0.70032400 0.60341100 1
Cl Cl5 1 0.53710300 0.29967600 0.39658900 1
Cl Cl6 1 0.29967600 0.53710300 0.89658900 1
Cl Cl7 1 0.70032400 0.46289700 0.10341100 1
Cl Cl8 1 0.37072300 0.20084700 0.65902700 1
Cl Cl9 1 0.62927700 0.79915300 0.34097300 1
Cl Cl10 1 0.79915200 0.62927700 0.84097300 1
Cl Cl11 1 0.20084700 0.37072300 0.15902700 1
Cl Cl12 1 0.79583300 0.89407700 0.04020400 1
Cl Cl13 1 0.20416700 0.10592300 0.95979600 1
Cl Cl14 1 0.10592300 0.20416700 0.45979600 1
Cl Cl15 1 0.89407700 0.79583300 0.54020400 1
| 15 | 15 |
# generated using pymatgen
data_TaTlCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.32834200
_cell_length_b 6.49001200
_cell_length_c 12.51991874
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.99730291
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTlCl6
_chemical_formula_sum 'Ta4 Tl4 Cl24'
_cell_volume 979.85186227
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.75000000 0.25000000 0.50000000 1.0
Ta Ta1 1 0.75000000 0.75000000 0.00000000 1.0
Ta Ta2 1 0.25000000 0.75000000 0.50000000 1.0
Ta Ta3 1 0.25000000 0.25000000 0.00000000 1.0
Tl Tl4 1 0.00000000 0.11852900 0.25000000 1.0
Tl Tl5 1 0.00000000 0.88147100 0.75000000 1.0
Tl Tl6 1 0.50000000 0.61852900 0.25000000 1.0
Tl Tl7 1 0.50000000 0.38147100 0.75000000 1.0
Cl Cl8 1 0.58161050 0.11871350 0.39658900 1.0
Cl Cl9 1 0.91838950 0.38128650 0.60341100 1.0
Cl Cl10 1 0.91838950 0.61871350 0.10341100 1.0
Cl Cl11 1 0.58161050 0.88128650 0.89658900 1.0
Cl Cl12 1 0.78578500 0.41506200 0.34097300 1.0
Cl Cl13 1 0.71421500 0.08493800 0.65902700 1.0
Cl Cl14 1 0.71421500 0.91506200 0.15902700 1.0
Cl Cl15 1 0.78578500 0.58493800 0.84097300 1.0
Cl Cl16 1 0.84495500 0.04912200 0.95979600 1.0
Cl Cl17 1 0.65504500 0.45087800 0.04020400 1.0
Cl Cl18 1 0.65504500 0.54912200 0.54020400 1.0
Cl Cl19 1 0.84495500 0.95087800 0.45979600 1.0
Cl Cl20 1 0.08161050 0.61871350 0.39658900 1.0
Cl Cl21 1 0.41838950 0.88128650 0.60341100 1.0
Cl Cl22 1 0.41838950 0.11871350 0.10341100 1.0
Cl Cl23 1 0.08161050 0.38128650 0.89658900 1.0
Cl Cl24 1 0.28578500 0.91506200 0.34097300 1.0
Cl Cl25 1 0.21421500 0.58493800 0.65902700 1.0
Cl Cl26 1 0.21421500 0.41506200 0.15902700 1.0
Cl Cl27 1 0.28578500 0.08493800 0.84097300 1.0
Cl Cl28 1 0.34495500 0.54912200 0.95979600 1.0
Cl Cl29 1 0.15504500 0.95087800 0.04020400 1.0
Cl Cl30 1 0.15504500 0.04912200 0.54020400 1.0
Cl Cl31 1 0.34495500 0.45087800 0.45979600 1.0
|
599 | 41,581 |
mp-1113369
| -2.519208 | 1.2414 |
Cs2CuBiF6
| 0.061977 |
['Bi', 'Cs', 'Cu', 'F']
|
# generated using pymatgen
data_Cs2CuBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50481529
_cell_length_b 6.50481529
_cell_length_c 6.50481529
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CuBiF6
_chemical_formula_sum 'Cs2 Cu1 Bi1 F6'
_cell_volume 194.62109348
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.74921900 0.25078100 0.25078100 1
F F5 1 0.25078100 0.25078100 0.74921900 1
F F6 1 0.25078100 0.74921900 0.74921900 1
F F7 1 0.25078100 0.74921900 0.25078100 1
F F8 1 0.74921900 0.25078100 0.74921900 1
F F9 1 0.74921900 0.74921900 0.25078100 1
| 225 | 225 |
# generated using pymatgen
data_Cs2CuBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19919800
_cell_length_b 9.19919800
_cell_length_c 9.19919800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CuBiF6
_chemical_formula_sum 'Cs8 Cu4 Bi4 F24'
_cell_volume 778.48437489
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.25078100 0.00000000 1.0
F F17 1 0.75078100 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.74921900 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.75078100 1.0
F F20 1 0.00000000 0.50000000 0.24921900 1.0
F F21 1 0.74921900 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.75078100 0.50000000 1.0
F F23 1 0.75078100 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.24921900 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.25078100 1.0
F F26 1 0.00000000 0.00000000 0.74921900 1.0
F F27 1 0.74921900 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.25078100 0.50000000 1.0
F F29 1 0.25078100 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.74921900 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.25078100 1.0
F F32 1 0.50000000 0.50000000 0.74921900 1.0
F F33 1 0.24921900 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.75078100 0.00000000 1.0
F F35 1 0.25078100 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.24921900 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.75078100 1.0
F F38 1 0.50000000 0.00000000 0.24921900 1.0
F F39 1 0.24921900 0.50000000 0.00000000 1.0
|
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