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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
800 | 36,932 |
mp-755453
| -0.320923 | 0 |
MnP4
| 0.040292 |
['Mn', 'P']
|
# generated using pymatgen
data_MnP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88903339
_cell_length_b 5.88903339
_cell_length_c 11.08526824
_cell_angle_alpha 88.73074475
_cell_angle_beta 88.73074475
_cell_angle_gamma 128.43294604
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnP4
_chemical_formula_sum 'Mn4 P16'
_cell_volume 300.75894073
_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
Mn Mn0 1 0.00000000 0.50000000 0.00000000 1
Mn Mn1 1 0.90596900 0.09403100 0.25000000 1
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1
Mn Mn3 1 0.09403100 0.90596900 0.75000000 1
P P4 1 0.94783300 0.44278500 0.78952000 1
P P5 1 0.75738900 0.63939000 0.28303100 1
P P6 1 0.65973300 0.45458200 0.47448100 1
P P7 1 0.95650800 0.13780600 0.45452200 1
P P8 1 0.86219400 0.04349200 0.04547800 1
P P9 1 0.54541800 0.34026700 0.02551900 1
P P10 1 0.55721500 0.05216700 0.71048000 1
P P11 1 0.36061000 0.24261100 0.21696900 1
P P12 1 0.63939000 0.75738900 0.78303100 1
P P13 1 0.44278500 0.94783300 0.28952000 1
P P14 1 0.45458200 0.65973300 0.97448100 1
P P15 1 0.13780600 0.95650800 0.95452200 1
P P16 1 0.04349200 0.86219400 0.54547800 1
P P17 1 0.34026700 0.54541800 0.52551900 1
P P18 1 0.24261100 0.36061000 0.71696900 1
P P19 1 0.05216700 0.55721500 0.21048000 1
| 15 | 15 |
# generated using pymatgen
data_MnP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12313200
_cell_length_b 10.60548799
_cell_length_c 11.08526824
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.91903837
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnP4
_chemical_formula_sum 'Mn8 P32'
_cell_volume 601.51788110
_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
Mn Mn0 1 0.75000000 0.75000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.59403100 0.75000000 1.0
Mn Mn2 1 0.25000000 0.75000000 0.50000000 1.0
Mn Mn3 1 0.00000000 0.90596900 0.25000000 1.0
Mn Mn4 1 0.25000000 0.25000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.09403100 0.75000000 1.0
Mn Mn6 1 0.75000000 0.25000000 0.50000000 1.0
Mn Mn7 1 0.50000000 0.40596900 0.25000000 1.0
P P8 1 0.69530900 0.74747600 0.21048000 1.0
P P9 1 0.69838950 0.94100050 0.71696900 1.0
P P10 1 0.55715750 0.89742450 0.52551900 1.0
P P11 1 0.54715700 0.59064900 0.54547800 1.0
P P12 1 0.45284300 0.59064900 0.95452200 1.0
P P13 1 0.44284250 0.89742450 0.97448100 1.0
P P14 1 0.30469100 0.74747600 0.28952000 1.0
P P15 1 0.30161050 0.94100050 0.78303100 1.0
P P16 1 0.19838950 0.55899950 0.21696900 1.0
P P17 1 0.19530900 0.75252400 0.71048000 1.0
P P18 1 0.05715750 0.60257550 0.02551900 1.0
P P19 1 0.04715700 0.90935100 0.04547800 1.0
P P20 1 0.95284300 0.90935100 0.45452200 1.0
P P21 1 0.94284250 0.60257550 0.47448100 1.0
P P22 1 0.80161050 0.55899950 0.28303100 1.0
P P23 1 0.80469100 0.75252400 0.78952000 1.0
P P24 1 0.19530900 0.24747600 0.21048000 1.0
P P25 1 0.19838950 0.44100050 0.71696900 1.0
P P26 1 0.05715750 0.39742450 0.52551900 1.0
P P27 1 0.04715700 0.09064900 0.54547800 1.0
P P28 1 0.95284300 0.09064900 0.95452200 1.0
P P29 1 0.94284250 0.39742450 0.97448100 1.0
P P30 1 0.80469100 0.24747600 0.28952000 1.0
P P31 1 0.80161050 0.44100050 0.78303100 1.0
P P32 1 0.69838950 0.05899950 0.21696900 1.0
P P33 1 0.69530900 0.25252400 0.71048000 1.0
P P34 1 0.55715750 0.10257550 0.02551900 1.0
P P35 1 0.54715700 0.40935100 0.04547800 1.0
P P36 1 0.45284300 0.40935100 0.45452200 1.0
P P37 1 0.44284250 0.10257550 0.47448100 1.0
P P38 1 0.30161050 0.05899950 0.28303100 1.0
P P39 1 0.30469100 0.25252400 0.78952000 1.0
|
801 | 3,902 |
mp-7432
| -0.583173 | 0 |
Sr(CdSb)2
| 0 |
['Sr', 'Cd', 'Sb']
|
# generated using pymatgen
data_Sr(CdSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79721383
_cell_length_b 4.79721383
_cell_length_c 7.90558600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999771
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(CdSb)2
_chemical_formula_sum 'Sr1 Cd2 Sb2'
_cell_volume 157.55887239
_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 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.33333300 0.66666700 0.63217700 1
Cd Cd2 1 0.66666700 0.33333300 0.36782300 1
Sb Sb3 1 0.33333300 0.66666700 0.24980900 1
Sb Sb4 1 0.66666700 0.33333300 0.75019100 1
| 164 | 164 |
# generated using pymatgen
data_Sr(CdSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79721383
_cell_length_b 4.79721383
_cell_length_c 7.90558600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(CdSb)2
_chemical_formula_sum 'Sr1 Cd2 Sb2'
_cell_volume 157.55886849
_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 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.33333333 0.66666667 0.63217700 1.0
Cd Cd2 1 0.66666667 0.33333333 0.36782300 1.0
Sb Sb3 1 0.33333333 0.66666667 0.24980900 1.0
Sb Sb4 1 0.66666667 0.33333333 0.75019100 1.0
|
802 | 5,453 |
mp-861875
| -0.207252 | 0 |
LiHf2Re
| 0 |
['Li', 'Hf', 'Re']
|
# generated using pymatgen
data_LiHf2Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64348821
_cell_length_b 4.64348821
_cell_length_c 4.64348821
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHf2Re
_chemical_formula_sum 'Li1 Hf2 Re1'
_cell_volume 70.79751971
_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
Hf Hf1 1 0.25000000 0.25000000 0.25000000 1
Hf Hf2 1 0.75000000 0.75000000 0.75000000 1
Re Re3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_LiHf2Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56688400
_cell_length_b 6.56688400
_cell_length_c 6.56688400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHf2Re
_chemical_formula_sum 'Li4 Hf8 Re4'
_cell_volume 283.19007929
_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
Hf Hf4 1 0.75000000 0.25000000 0.75000000 1.0
Hf Hf5 1 0.75000000 0.25000000 0.25000000 1.0
Hf Hf6 1 0.75000000 0.75000000 0.25000000 1.0
Hf Hf7 1 0.75000000 0.75000000 0.75000000 1.0
Hf Hf8 1 0.25000000 0.25000000 0.25000000 1.0
Hf Hf9 1 0.25000000 0.25000000 0.75000000 1.0
Hf Hf10 1 0.25000000 0.75000000 0.75000000 1.0
Hf Hf11 1 0.25000000 0.75000000 0.25000000 1.0
Re Re12 1 0.00000000 0.00000000 0.00000000 1.0
Re Re13 1 0.00000000 0.50000000 0.50000000 1.0
Re Re14 1 0.50000000 0.00000000 0.50000000 1.0
Re Re15 1 0.50000000 0.50000000 0.00000000 1.0
|
803 | 24,766 |
mp-1229031
| -0.055625 | 0 |
AgPd2Au
| 0.006948 |
['Ag', 'Au', 'Pd']
|
# generated using pymatgen
data_AgPd2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46987424
_cell_length_b 9.46987424
_cell_length_c 9.46987397
_cell_angle_alpha 17.46091703
_cell_angle_beta 17.46091703
_cell_angle_gamma 17.46091682
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgPd2Au
_chemical_formula_sum 'Ag1 Pd2 Au1'
_cell_volume 66.72878223
_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
Ag Ag0 1 0.99803100 0.99803100 0.99803100 1
Pd Pd1 1 0.50182900 0.50182900 0.50182900 1
Pd Pd2 1 0.24850800 0.24850800 0.24850800 1
Au Au3 1 0.75163200 0.75163200 0.75163200 1
| 160 | 160 |
# generated using pymatgen
data_AgPd2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87479400
_cell_length_b 2.87479400
_cell_length_c 27.96986461
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgPd2Au
_chemical_formula_sum 'Ag3 Pd6 Au3'
_cell_volume 200.18634672
_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 0.66666667 0.33333333 0.33136433 1.0
Ag Ag1 1 0.33333333 0.66666667 0.66469767 1.0
Ag Ag2 1 0.00000000 0.00000000 0.99803100 1.0
Pd Pd3 1 0.33333333 0.66666667 0.16849567 1.0
Pd Pd4 1 0.00000000 0.00000000 0.24850800 1.0
Pd Pd5 1 0.00000000 0.00000000 0.50182900 1.0
Pd Pd6 1 0.66666667 0.33333333 0.58184133 1.0
Pd Pd7 1 0.66666667 0.33333333 0.83516233 1.0
Pd Pd8 1 0.33333333 0.66666667 0.91517467 1.0
Au Au9 1 0.66666667 0.33333333 0.08496533 1.0
Au Au10 1 0.33333333 0.66666667 0.41829867 1.0
Au Au11 1 0.00000000 0.00000000 0.75163200 1.0
|
804 | 31,220 |
mp-1219667
| -0.345922 | 0 |
PuGa
| 0.021695 |
['Ga', 'Pu']
|
# generated using pymatgen
data_PuGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08814227
_cell_length_b 3.08814227
_cell_length_c 4.50750543
_cell_angle_alpha 89.94446009
_cell_angle_beta 90.05553991
_cell_angle_gamma 90.16556878
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuGa
_chemical_formula_sum 'Pu1 Ga1'
_cell_volume 42.98615884
_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
Pu Pu0 1 0.50000000 0.50000000 0.50000000 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
| 123 | 123 |
# generated using pymatgen
data_PuGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08814227
_cell_length_b 3.08814227
_cell_length_c 4.50750543
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuGa
_chemical_formula_sum 'Pu1 Ga1'
_cell_volume 42.98637851
_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
Pu Pu0 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1.0
|
805 | 5,564 |
mp-1101049
| -1.600158 | 0 |
Ti5TlS8
| 0 |
['S', 'Ti', 'Tl']
|
# generated using pymatgen
data_Ti5TlS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51277490
_cell_length_b 8.83031792
_cell_length_c 9.10345657
_cell_angle_alpha 104.05356426
_cell_angle_beta 101.04141887
_cell_angle_gamma 90.25229279
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5TlS8
_chemical_formula_sum 'Ti5 Tl1 S8'
_cell_volume 268.47223675
_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 0.20686600 0.84646400 0.41879200 1
Ti Ti1 1 0.84419000 0.50462000 0.67931500 1
Ti Ti2 1 0.15581000 0.49538000 0.32068500 1
Ti Ti3 1 0.79313400 0.15353600 0.58120800 1
Ti Ti4 1 0.50000000 0.50000000 0.00000000 1
Tl Tl5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.07545400 0.66610700 0.15137800 1
S S7 1 0.33719900 0.00850000 0.67519500 1
S S8 1 0.41767500 0.67045400 0.82323200 1
S S9 1 0.73717100 0.66674700 0.48077600 1
S S10 1 0.26282900 0.33325300 0.51922400 1
S S11 1 0.58232500 0.32954600 0.17676800 1
S S12 1 0.66280100 0.99150000 0.32480500 1
S S13 1 0.92454600 0.33389300 0.84862200 1
| 12 | 12 |
# generated using pymatgen
data_Ti5TlS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.86990347
_cell_length_b 3.51277490
_cell_length_c 8.83031792
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.37539999
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5TlS8
_chemical_formula_sum 'Ti10 Tl2 S16'
_cell_volume 536.94971374
_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
Ti Ti0 1 0.20939600 0.00000000 0.84646400 1.0
Ti Ti1 1 0.33965750 0.50000000 0.50462000 1.0
Ti Ti2 1 0.16034250 0.00000000 0.49538000 1.0
Ti Ti3 1 0.29060400 0.50000000 0.15353600 1.0
Ti Ti4 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti5 1 0.70939600 0.50000000 0.84646400 1.0
Ti Ti6 1 0.83965750 0.00000000 0.50462000 1.0
Ti Ti7 1 0.66034250 0.50000000 0.49538000 1.0
Ti Ti8 1 0.79060400 0.00000000 0.15353600 1.0
Ti Ti9 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
S S12 1 0.07568900 0.00000000 0.66610700 1.0
S S13 1 0.33759750 0.00000000 0.00850000 1.0
S S14 1 0.41161600 0.00000000 0.67045400 1.0
S S15 1 0.24038800 0.50000000 0.66674700 1.0
S S16 1 0.25961200 0.00000000 0.33325300 1.0
S S17 1 0.08838400 0.50000000 0.32954600 1.0
S S18 1 0.16240250 0.50000000 0.99150000 1.0
S S19 1 0.42431100 0.50000000 0.33389300 1.0
S S20 1 0.57568900 0.50000000 0.66610700 1.0
S S21 1 0.83759750 0.50000000 0.00850000 1.0
S S22 1 0.91161600 0.50000000 0.67045400 1.0
S S23 1 0.74038800 0.00000000 0.66674700 1.0
S S24 1 0.75961200 0.50000000 0.33325300 1.0
S S25 1 0.58838400 0.00000000 0.32954600 1.0
S S26 1 0.66240250 0.00000000 0.99150000 1.0
S S27 1 0.92431100 0.00000000 0.33389300 1.0
|
806 | 8,779 |
mp-21003
| -0.419833 | 0 |
Y2ReC2
| 0 |
['Y', 'Re', 'C']
|
# generated using pymatgen
data_Y2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12990000
_cell_length_b 6.59519800
_cell_length_c 9.90978200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2ReC2
_chemical_formula_sum 'Y8 Re4 C8'
_cell_volume 335.27474311
_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 0.75000000 0.53205100 0.78300200 1
Y Y1 1 0.25000000 0.96794900 0.28300200 1
Y Y2 1 0.75000000 0.68063900 0.44430900 1
Y Y3 1 0.25000000 0.81936100 0.94430900 1
Y Y4 1 0.75000000 0.18063900 0.05569100 1
Y Y5 1 0.25000000 0.31936100 0.55569100 1
Y Y6 1 0.25000000 0.46794900 0.21699800 1
Y Y7 1 0.75000000 0.03205100 0.71699800 1
Re Re8 1 0.25000000 0.27811500 0.86492500 1
Re Re9 1 0.25000000 0.77811500 0.63507500 1
Re Re10 1 0.75000000 0.22188500 0.36492500 1
Re Re11 1 0.75000000 0.72188500 0.13507500 1
C C12 1 0.25000000 0.67871200 0.45193600 1
C C13 1 0.25000000 0.54488700 0.75932900 1
C C14 1 0.75000000 0.45511300 0.24067100 1
C C15 1 0.75000000 0.82128800 0.95193600 1
C C16 1 0.25000000 0.04488700 0.74067100 1
C C17 1 0.25000000 0.17871200 0.04806400 1
C C18 1 0.75000000 0.32128800 0.54806400 1
C C19 1 0.75000000 0.95511300 0.25932900 1
| 62 | 62 |
# generated using pymatgen
data_Y2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12990000
_cell_length_b 6.59519800
_cell_length_c 9.90978200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2ReC2
_chemical_formula_sum 'Y8 Re4 C8'
_cell_volume 335.27474311
_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 0.75000000 0.03205100 0.28300200 1.0
Y Y1 1 0.25000000 0.46794900 0.78300200 1.0
Y Y2 1 0.75000000 0.18063900 0.94430900 1.0
Y Y3 1 0.25000000 0.31936100 0.44430900 1.0
Y Y4 1 0.75000000 0.68063900 0.55569100 1.0
Y Y5 1 0.25000000 0.81936100 0.05569100 1.0
Y Y6 1 0.25000000 0.96794900 0.71699800 1.0
Y Y7 1 0.75000000 0.53205100 0.21699800 1.0
Re Re8 1 0.25000000 0.77811500 0.36492500 1.0
Re Re9 1 0.25000000 0.27811500 0.13507500 1.0
Re Re10 1 0.75000000 0.72188500 0.86492500 1.0
Re Re11 1 0.75000000 0.22188500 0.63507500 1.0
C C12 1 0.25000000 0.17871200 0.95193600 1.0
C C13 1 0.25000000 0.04488700 0.25932900 1.0
C C14 1 0.75000000 0.95511300 0.74067100 1.0
C C15 1 0.75000000 0.32128800 0.45193600 1.0
C C16 1 0.25000000 0.54488700 0.24067100 1.0
C C17 1 0.25000000 0.67871200 0.54806400 1.0
C C18 1 0.75000000 0.82128800 0.04806400 1.0
C C19 1 0.75000000 0.45511300 0.75932900 1.0
|
807 | 17,963 |
mp-866181
| -0.315461 | 0 |
Li2NdIn
| 0 |
['Li', 'Nd', 'In']
|
# generated using pymatgen
data_Li2NdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95466469
_cell_length_b 4.95466469
_cell_length_c 4.95466469
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2NdIn
_chemical_formula_sum 'Li2 Nd1 In1'
_cell_volume 86.00581346
_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 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 |
# generated using pymatgen
data_Li2NdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00695400
_cell_length_b 7.00695400
_cell_length_c 7.00695400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2NdIn
_chemical_formula_sum 'Li8 Nd4 In4'
_cell_volume 344.02325409
_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 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.25000000 0.25000000 0.25000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Nd Nd8 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd9 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd10 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
|
808 | 12,812 |
mp-4093
| -1.867173 | 0 |
Cu3(PO4)2
| 0 |
['Cu', 'O', 'P']
|
# generated using pymatgen
data_Cu3(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90924900
_cell_length_b 5.61087891
_cell_length_c 6.25041956
_cell_angle_alpha 106.53278663
_cell_angle_beta 87.18385230
_cell_angle_gamma 112.39300060
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3(PO4)2
_chemical_formula_sum 'Cu3 P2 O8'
_cell_volume 152.26338985
_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
Cu Cu0 1 0.26719500 0.78987000 0.32104600 1
Cu Cu1 1 0.73280500 0.21013000 0.67895400 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
P P3 1 0.35704700 0.66770700 0.78416100 1
P P4 1 0.64295300 0.33229300 0.21583900 1
O O5 1 0.37732700 0.86388900 0.64017000 1
O O6 1 0.62267300 0.13611100 0.35983000 1
O O7 1 0.22004200 0.77947400 0.00651300 1
O O8 1 0.77995800 0.22052600 0.99348700 1
O O9 1 0.33655200 0.32502000 0.16094100 1
O O10 1 0.15448400 0.38076100 0.65975700 1
O O11 1 0.84551600 0.61923900 0.34024300 1
O O12 1 0.66344800 0.67498000 0.83905900 1
| 2 | 2 |
# generated using pymatgen
data_Cu3(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90924900
_cell_length_b 5.61087891
_cell_length_c 6.25041956
_cell_angle_alpha 106.53278663
_cell_angle_beta 87.18385230
_cell_angle_gamma 112.39300060
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3(PO4)2
_chemical_formula_sum 'Cu3 P2 O8'
_cell_volume 152.26339003
_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
Cu Cu0 1 0.26719500 0.78987000 0.32104600 1.0
Cu Cu1 1 0.73280500 0.21013000 0.67895400 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
P P3 1 0.35704700 0.66770700 0.78416100 1.0
P P4 1 0.64295300 0.33229300 0.21583900 1.0
O O5 1 0.37732700 0.86388900 0.64017000 1.0
O O6 1 0.62267300 0.13611100 0.35983000 1.0
O O7 1 0.22004200 0.77947400 0.00651300 1.0
O O8 1 0.77995800 0.22052600 0.99348700 1.0
O O9 1 0.33655200 0.32502000 0.16094100 1.0
O O10 1 0.15448400 0.38076100 0.65975700 1.0
O O11 1 0.84551600 0.61923900 0.34024300 1.0
O O12 1 0.66344800 0.67498000 0.83905900 1.0
|
809 | 52 |
mp-4595
| -0.462555 | 0 |
VFe2Si
| 0 |
['V', 'Fe', 'Si']
|
# generated using pymatgen
data_VFe2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97839347
_cell_length_b 3.97839347
_cell_length_c 3.97839347
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VFe2Si
_chemical_formula_sum 'V1 Fe2 Si1'
_cell_volume 44.52543816
_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
Fe Fe2 1 0.75000000 0.75000000 0.75000000 1
Si Si3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 |
# generated using pymatgen
data_VFe2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62629800
_cell_length_b 5.62629800
_cell_length_c 5.62629800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VFe2Si
_chemical_formula_sum 'V4 Fe8 Si4'
_cell_volume 178.10175282
_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 0.75000000 1.0
Fe Fe5 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe6 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe7 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe8 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe9 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe10 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe11 1 0.25000000 0.75000000 0.25000000 1.0
Si Si12 1 0.00000000 0.50000000 0.00000000 1.0
Si Si13 1 0.00000000 0.00000000 0.50000000 1.0
Si Si14 1 0.50000000 0.50000000 0.50000000 1.0
Si Si15 1 0.50000000 0.00000000 0.00000000 1.0
|
810 | 11,360 |
mp-4854
| -0.713555 | 0 |
NdScGe
| 0 |
['Nd', 'Sc', 'Ge']
|
# generated using pymatgen
data_NdScGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57562587
_cell_length_b 8.57562587
_cell_length_c 8.57562587
_cell_angle_alpha 150.78276007
_cell_angle_beta 150.78276007
_cell_angle_gamma 41.79359653
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdScGe
_chemical_formula_sum 'Nd2 Sc2 Ge2'
_cell_volume 149.91680206
_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 0.67656500 0.67656500 0.00000000 1
Nd Nd1 1 0.32343500 0.32343500 0.00000000 1
Sc Sc2 1 0.50000000 0.00000000 0.50000000 1
Sc Sc3 1 0.00000000 0.50000000 0.50000000 1
Ge Ge4 1 0.12295000 0.12295000 0.00000000 1
Ge Ge5 1 0.87705000 0.87705000 0.00000000 1
| 139 | 139 |
# generated using pymatgen
data_NdScGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32580200
_cell_length_b 4.32580200
_cell_length_c 16.02311800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdScGe
_chemical_formula_sum 'Nd4 Sc4 Ge4'
_cell_volume 299.83360394
_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
Nd Nd0 1 0.50000000 0.50000000 0.82343500 1.0
Nd Nd1 1 0.00000000 0.00000000 0.67656500 1.0
Nd Nd2 1 0.00000000 0.00000000 0.32343500 1.0
Nd Nd3 1 0.50000000 0.50000000 0.17656500 1.0
Sc Sc4 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc6 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc7 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge8 1 0.00000000 0.00000000 0.87705000 1.0
Ge Ge9 1 0.50000000 0.50000000 0.62295000 1.0
Ge Ge10 1 0.50000000 0.50000000 0.37705000 1.0
Ge Ge11 1 0.00000000 0.00000000 0.12295000 1.0
|
811 | 6,725 |
mp-1227831
| -2.03221 | 0.0447 |
BaSr3(CoO3)4
| 0 |
['Ba', 'Co', 'O', 'Sr']
|
# generated using pymatgen
data_BaSr3(CoO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76676407
_cell_length_b 5.53623694
_cell_length_c 9.58456308
_cell_angle_alpha 90.01799443
_cell_angle_beta 90.01694311
_cell_angle_gamma 89.98825671
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3(CoO3)4
_chemical_formula_sum 'Ba1 Sr3 Co4 O12'
_cell_volume 252.93597145
_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 0.24995100 0.50005100 0.16640900 1
Sr Sr1 1 0.24986700 0.00054400 0.66820800 1
Sr Sr2 1 0.75016600 0.99917600 0.33648700 1
Sr Sr3 1 0.75019600 0.49913300 0.83107700 1
Co Co4 1 0.49958500 0.49999300 0.50418000 1
Co Co5 1 0.00040100 0.49998300 0.50417700 1
Co Co6 1 0.49997100 0.00024500 0.99554500 1
Co Co7 1 0.00000800 0.00023800 0.99554900 1
O O8 1 0.74996500 0.50092300 0.35167700 1
O O9 1 0.74988200 0.00038200 0.84404700 1
O O10 1 0.25010900 0.99883500 0.14793200 1
O O11 1 0.25001300 0.49951100 0.65627100 1
O O12 1 0.75004100 0.77005800 0.07344800 1
O O13 1 0.75010400 0.22762800 0.07196800 1
O O14 1 0.74995900 0.26739000 0.57927100 1
O O15 1 0.75011600 0.72800100 0.57894200 1
O O16 1 0.25003100 0.73595700 0.43042500 1
O O17 1 0.24986600 0.26862400 0.43110900 1
O O18 1 0.24992000 0.22897600 0.91572100 1
O O19 1 0.24985100 0.77435000 0.91755700 1
| 25 | 25 |
# generated using pymatgen
data_BaSr3(CoO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76676407
_cell_length_b 5.53623694
_cell_length_c 9.58456308
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3(CoO3)4
_chemical_formula_sum 'Ba1 Sr3 Co4 O12'
_cell_volume 252.93599983
_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 0.50000000 0.16640900 1.0
Sr Sr1 1 0.00000000 0.00000000 0.66820800 1.0
Sr Sr2 1 0.50000000 0.00000000 0.33648700 1.0
Sr Sr3 1 0.50000000 0.50000000 0.83107700 1.0
Co Co4 1 0.24963400 0.50000000 0.50418000 1.0
Co Co5 1 0.75036600 0.50000000 0.50418000 1.0
Co Co6 1 0.25002000 0.00000000 0.99554500 1.0
Co Co7 1 0.74998000 0.00000000 0.99554500 1.0
O O8 1 0.50000000 0.50000000 0.35167700 1.0
O O9 1 0.50000000 0.00000000 0.84404700 1.0
O O10 1 0.00000000 0.00000000 0.14793200 1.0
O O11 1 0.00000000 0.50000000 0.65627100 1.0
O O12 1 0.50000000 0.77000700 0.07344800 1.0
O O13 1 0.50000000 0.22999300 0.07344800 1.0
O O14 1 0.50000000 0.26733900 0.57927100 1.0
O O15 1 0.50000000 0.73266100 0.57927100 1.0
O O16 1 0.00000000 0.73590600 0.43042500 1.0
O O17 1 0.00000000 0.26409400 0.43042500 1.0
O O18 1 0.00000000 0.22892500 0.91572100 1.0
O O19 1 0.00000000 0.77107500 0.91572100 1.0
|
812 | 30,742 |
mp-1224994
| -0.583755 | 0.3874 |
GaCuTeSe
| 0.020911 |
['Cu', 'Ga', 'Se', 'Te']
|
# generated using pymatgen
data_GaCuTeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16636762
_cell_length_b 7.16636762
_cell_length_c 7.16636762
_cell_angle_alpha 131.51594630
_cell_angle_beta 131.39337116
_cell_angle_gamma 71.09175582
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuTeSe
_chemical_formula_sum 'Ga2 Cu2 Te2 Se2'
_cell_volume 202.41658729
_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
Ga Ga0 1 0.13372600 0.88372600 0.25000000 1
Ga Ga1 1 0.36627400 0.61627400 0.75000000 1
Cu Cu2 1 0.63422600 0.38422600 0.25000000 1
Cu Cu3 1 0.86577400 0.11577400 0.75000000 1
Te Te4 1 0.25000000 0.48652300 0.23652300 1
Te Te5 1 0.75000000 0.01347700 0.26347700 1
Se Se6 1 0.50590400 0.25000000 0.75590400 1
Se Se7 1 0.99409600 0.75000000 0.74409600 1
| 24 | 24 |
# generated using pymatgen
data_GaCuTeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88490600
_cell_length_b 5.89888200
_cell_length_c 11.66183399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuTeSe
_chemical_formula_sum 'Ga4 Cu4 Te4 Se4'
_cell_volume 404.83317382
_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 0.00000000 0.25000000 0.11627400 1.0
Ga Ga1 1 0.00000000 0.75000000 0.38372600 1.0
Ga Ga2 1 0.50000000 0.75000000 0.61627400 1.0
Ga Ga3 1 0.50000000 0.25000000 0.88372600 1.0
Cu Cu4 1 0.50000000 0.75000000 0.11577400 1.0
Cu Cu5 1 0.50000000 0.25000000 0.38422600 1.0
Cu Cu6 1 0.00000000 0.25000000 0.61577400 1.0
Cu Cu7 1 0.00000000 0.75000000 0.88422600 1.0
Te Te8 1 0.26347700 0.50000000 0.25000000 1.0
Te Te9 1 0.73652300 0.00000000 0.25000000 1.0
Te Te10 1 0.76347700 0.00000000 0.75000000 1.0
Te Te11 1 0.23652300 0.50000000 0.75000000 1.0
Se Se12 1 0.75000000 0.50590400 0.00000000 1.0
Se Se13 1 0.25000000 0.99409600 0.00000000 1.0
Se Se14 1 0.25000000 0.00590400 0.50000000 1.0
Se Se15 1 0.75000000 0.49409600 0.50000000 1.0
|
813 | 28,543 |
mp-1103515
| -2.191048 | 1.8873 |
Na2U(TeO5)2
| 0.015429 |
['Na', 'O', 'Te', 'U']
|
# generated using pymatgen
data_Na2U(TeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93485900
_cell_length_b 6.76732089
_cell_length_c 8.60818532
_cell_angle_alpha 91.54760307
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.90137130
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2U(TeO5)2
_chemical_formula_sum 'Na2 U1 Te2 O10'
_cell_volume 219.23437315
_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 0.09260400 0.18520700 0.93108000 1
Na Na1 1 0.52742300 0.05484700 0.49942300 1
U U2 1 0.80993000 0.61986100 0.71810900 1
Te Te3 1 0.23959100 0.47918200 0.36385600 1
Te Te4 1 0.37788900 0.75577900 0.07183300 1
O O5 1 0.95042100 0.90084200 0.68966100 1
O O6 1 0.22765200 0.45530300 0.13549700 1
O O7 1 0.85957300 0.71914600 0.02435700 1
O O8 1 0.66930100 0.33860300 0.74917700 1
O O9 1 0.10133700 0.20267500 0.40209500 1
O O10 1 0.30001600 0.60003200 0.57475900 1
O O11 1 0.38953600 0.77907100 0.30031600 1
O O12 1 0.51641700 0.03283500 0.03537500 1
O O13 1 0.31861400 0.63722800 0.86052500 1
O O14 1 0.75641500 0.51282900 0.41051800 1
| 12 | 12 |
# generated using pymatgen
data_Na2U(TeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.95003494
_cell_length_b 3.93485900
_cell_length_c 8.60818532
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.61748509
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2U(TeO5)2
_chemical_formula_sum 'Na4 U2 Te4 O20'
_cell_volume 438.46874633
_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 0.21732700 0.00000000 0.28702900 1.0
Na Na1 1 0.28267300 0.50000000 0.71297100 1.0
Na Na2 1 0.71732700 0.50000000 0.28702900 1.0
Na Na3 1 0.78267300 0.00000000 0.71297100 1.0
U U4 1 0.00000000 0.50000000 0.50000000 1.0
U U5 1 0.50000000 0.00000000 0.50000000 1.0
Te Te6 1 0.07033950 0.00000000 0.85425300 1.0
Te Te7 1 0.92966050 0.00000000 0.14574700 1.0
Te Te8 1 0.57033950 0.50000000 0.85425300 1.0
Te Te9 1 0.42966050 0.50000000 0.14574700 1.0
O O10 1 0.85950950 0.50000000 0.52844800 1.0
O O11 1 0.08227900 0.00000000 0.08261200 1.0
O O12 1 0.95035750 0.50000000 0.19375200 1.0
O O13 1 0.14049050 0.50000000 0.47155200 1.0
O O14 1 0.20859300 0.00000000 0.81601400 1.0
O O15 1 0.00991450 0.00000000 0.64335000 1.0
O O16 1 0.91772100 0.00000000 0.91738800 1.0
O O17 1 0.29140700 0.50000000 0.18398600 1.0
O O18 1 0.99008550 0.00000000 0.35665000 1.0
O O19 1 0.04964250 0.50000000 0.80624800 1.0
O O20 1 0.35950950 0.00000000 0.52844800 1.0
O O21 1 0.58227900 0.50000000 0.08261200 1.0
O O22 1 0.45035750 0.00000000 0.19375200 1.0
O O23 1 0.64049050 0.00000000 0.47155200 1.0
O O24 1 0.70859300 0.50000000 0.81601400 1.0
O O25 1 0.50991450 0.50000000 0.64335000 1.0
O O26 1 0.41772100 0.50000000 0.91738800 1.0
O O27 1 0.79140700 0.00000000 0.18398600 1.0
O O28 1 0.49008550 0.50000000 0.35665000 1.0
O O29 1 0.54964250 0.00000000 0.80624800 1.0
|
814 | 4,661 |
mp-1215353
| -0.674135 | 0 |
Zr4GeSb7
| 0 |
['Ge', 'Sb', 'Zr']
|
# generated using pymatgen
data_Zr4GeSb7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99310100
_cell_length_b 7.38083300
_cell_length_c 9.68274454
_cell_angle_alpha 89.55083032
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4GeSb7
_chemical_formula_sum 'Zr4 Ge1 Sb7'
_cell_volume 285.36506360
_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 0.75840800 0.66050300 1
Zr Zr1 1 0.00000000 0.26359200 0.83171000 1
Zr Zr2 1 0.50000000 0.24184800 0.34138100 1
Zr Zr3 1 0.50000000 0.73990200 0.16519000 1
Ge Ge4 1 0.00000000 0.36807900 0.54561300 1
Sb Sb5 1 0.00000000 0.43274400 0.14960300 1
Sb Sb6 1 0.00000000 0.93096300 0.35482900 1
Sb Sb7 1 0.50000000 0.56819400 0.84983000 1
Sb Sb8 1 0.50000000 0.07932200 0.64127700 1
Sb Sb9 1 0.00000000 0.86859900 0.95321400 1
Sb Sb10 1 0.50000000 0.61417100 0.46084800 1
Sb Sb11 1 0.50000000 0.13417800 0.04600200 1
| 6 | 6 |
# generated using pymatgen
data_Zr4GeSb7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38083300
_cell_length_b 3.99310100
_cell_length_c 9.68274454
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.44916968
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4GeSb7
_chemical_formula_sum 'Zr4 Ge1 Sb7'
_cell_volume 285.36506367
_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 0.24159200 0.00000000 0.66050300 1.0
Zr Zr1 1 0.73640800 0.00000000 0.83171000 1.0
Zr Zr2 1 0.75815200 0.50000000 0.34138100 1.0
Zr Zr3 1 0.26009800 0.50000000 0.16519000 1.0
Ge Ge4 1 0.63192100 0.00000000 0.54561300 1.0
Sb Sb5 1 0.56725600 0.00000000 0.14960300 1.0
Sb Sb6 1 0.06903700 0.00000000 0.35482900 1.0
Sb Sb7 1 0.43180600 0.50000000 0.84983000 1.0
Sb Sb8 1 0.92067800 0.50000000 0.64127700 1.0
Sb Sb9 1 0.13140100 0.00000000 0.95321400 1.0
Sb Sb10 1 0.38582900 0.50000000 0.46084800 1.0
Sb Sb11 1 0.86582200 0.50000000 0.04600200 1.0
|
815 | 43,565 |
mp-1111000
| -2.530314 | 3.4532 |
Na3TlF6
| 0.072886 |
['F', 'Na', 'Tl']
|
# generated using pymatgen
data_Na3TlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18874987
_cell_length_b 6.18874987
_cell_length_c 6.18874987
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3TlF6
_chemical_formula_sum 'Na3 Tl1 F6'
_cell_volume 167.60763295
_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 0.25000000 0.25000000 0.25000000 1
Na Na1 1 0.75000000 0.75000000 0.75000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.24811400 0.24811400 0.75188600 1
F F5 1 0.24811400 0.75188600 0.75188600 1
F F6 1 0.75188600 0.75188600 0.24811400 1
F F7 1 0.24811400 0.75188600 0.24811400 1
F F8 1 0.75188600 0.24811400 0.75188600 1
F F9 1 0.75188600 0.24811400 0.24811400 1
| 225 | 225 |
# generated using pymatgen
data_Na3TlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75221400
_cell_length_b 8.75221400
_cell_length_c 8.75221400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3TlF6
_chemical_formula_sum 'Na12 Tl4 F24'
_cell_volume 670.43053187
_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
Na Na0 1 0.75000000 0.25000000 0.75000000 1.0
Na Na1 1 0.75000000 0.25000000 0.25000000 1.0
Na Na2 1 0.00000000 0.50000000 0.00000000 1.0
Na Na3 1 0.75000000 0.75000000 0.25000000 1.0
Na Na4 1 0.75000000 0.75000000 0.75000000 1.0
Na Na5 1 0.00000000 0.00000000 0.50000000 1.0
Na Na6 1 0.25000000 0.25000000 0.25000000 1.0
Na Na7 1 0.25000000 0.25000000 0.75000000 1.0
Na Na8 1 0.50000000 0.50000000 0.50000000 1.0
Na Na9 1 0.25000000 0.75000000 0.75000000 1.0
Na Na10 1 0.25000000 0.75000000 0.25000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.74811400 0.50000000 0.00000000 1.0
F F17 1 0.00000000 0.75188600 0.00000000 1.0
F F18 1 0.75188600 0.00000000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.74811400 1.0
F F20 1 0.00000000 0.50000000 0.25188600 1.0
F F21 1 0.00000000 0.24811400 0.00000000 1.0
F F22 1 0.74811400 0.00000000 0.50000000 1.0
F F23 1 0.00000000 0.25188600 0.50000000 1.0
F F24 1 0.75188600 0.50000000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.24811400 1.0
F F26 1 0.00000000 0.00000000 0.75188600 1.0
F F27 1 0.00000000 0.74811400 0.50000000 1.0
F F28 1 0.24811400 0.50000000 0.50000000 1.0
F F29 1 0.50000000 0.75188600 0.50000000 1.0
F F30 1 0.25188600 0.00000000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.24811400 1.0
F F32 1 0.50000000 0.50000000 0.75188600 1.0
F F33 1 0.50000000 0.24811400 0.50000000 1.0
F F34 1 0.24811400 0.00000000 0.00000000 1.0
F F35 1 0.50000000 0.25188600 0.00000000 1.0
F F36 1 0.25188600 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.74811400 1.0
F F38 1 0.50000000 0.00000000 0.25188600 1.0
F F39 1 0.50000000 0.74811400 0.00000000 1.0
|
816 | 20,423 |
mp-7818
| -0.254717 | 0 |
Pd4Se
| 0 |
['Pd', 'Se']
|
# generated using pymatgen
data_Pd4Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31480700
_cell_length_b 5.31480700
_cell_length_c 5.76239700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd4Se
_chemical_formula_sum 'Pd8 Se2'
_cell_volume 162.77142753
_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
Pd Pd0 1 0.76759100 0.37229400 0.84551900 1
Pd Pd1 1 0.87229400 0.26759100 0.34551900 1
Pd Pd2 1 0.12770600 0.73240900 0.34551900 1
Pd Pd3 1 0.62770600 0.76759100 0.15448100 1
Pd Pd4 1 0.26759100 0.12770600 0.65448100 1
Pd Pd5 1 0.73240900 0.87229400 0.65448100 1
Pd Pd6 1 0.23240900 0.62770600 0.84551900 1
Pd Pd7 1 0.37229400 0.23240900 0.15448100 1
Se Se8 1 0.50000000 0.50000000 0.50000000 1
Se Se9 1 0.00000000 0.00000000 0.00000000 1
| 114 | 114 |
# generated using pymatgen
data_Pd4Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31480700
_cell_length_b 5.31480700
_cell_length_c 5.76239700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd4Se
_chemical_formula_sum 'Pd8 Se2'
_cell_volume 162.77142753
_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
Pd Pd0 1 0.76759100 0.37229400 0.84551900 1.0
Pd Pd1 1 0.87229400 0.26759100 0.34551900 1.0
Pd Pd2 1 0.12770600 0.73240900 0.34551900 1.0
Pd Pd3 1 0.62770600 0.76759100 0.15448100 1.0
Pd Pd4 1 0.26759100 0.12770600 0.65448100 1.0
Pd Pd5 1 0.73240900 0.87229400 0.65448100 1.0
Pd Pd6 1 0.23240900 0.62770600 0.84551900 1.0
Pd Pd7 1 0.37229400 0.23240900 0.15448100 1.0
Se Se8 1 0.50000000 0.50000000 0.50000000 1.0
Se Se9 1 0.00000000 0.00000000 0.00000000 1.0
|
817 | 15,640 |
mp-1205785
| -0.511297 | 0 |
LuMn2SiC
| 0 |
['C', 'Lu', 'Mn', 'Si']
|
# generated using pymatgen
data_LuMn2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63652900
_cell_length_b 5.58296183
_cell_length_c 6.95767100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.00684271
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuMn2SiC
_chemical_formula_sum 'Lu2 Mn4 Si2 C2'
_cell_volume 133.55735366
_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
Lu Lu0 1 0.45709600 0.91419100 0.25000000 1
Lu Lu1 1 0.54290400 0.08580900 0.75000000 1
Mn Mn2 1 0.16782100 0.33564100 0.06055000 1
Mn Mn3 1 0.83217900 0.66435900 0.93945000 1
Mn Mn4 1 0.83217900 0.66435900 0.56055000 1
Mn Mn5 1 0.16782100 0.33564100 0.43945000 1
Si Si6 1 0.73634400 0.47268800 0.25000000 1
Si Si7 1 0.26365600 0.52731200 0.75000000 1
C C8 1 0.00000000 0.00000000 0.00000000 1
C C9 1 0.00000000 0.00000000 0.50000000 1
| 63 | 63 |
# generated using pymatgen
data_LuMn2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63652900
_cell_length_b 10.55715401
_cell_length_c 6.95767100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuMn2SiC
_chemical_formula_sum 'Lu4 Mn8 Si4 C4'
_cell_volume 267.11470749
_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 0.00000000 0.45709500 0.25000000 1.0
Lu Lu1 1 0.50000000 0.04290500 0.75000000 1.0
Lu Lu2 1 0.50000000 0.95709500 0.25000000 1.0
Lu Lu3 1 0.00000000 0.54290500 0.75000000 1.0
Mn Mn4 1 0.00000000 0.16782000 0.06055000 1.0
Mn Mn5 1 0.50000000 0.33218000 0.93945000 1.0
Mn Mn6 1 0.50000000 0.33218000 0.56055000 1.0
Mn Mn7 1 0.00000000 0.16782000 0.43945000 1.0
Mn Mn8 1 0.50000000 0.66782000 0.06055000 1.0
Mn Mn9 1 0.00000000 0.83218000 0.93945000 1.0
Mn Mn10 1 0.00000000 0.83218000 0.56055000 1.0
Mn Mn11 1 0.50000000 0.66782000 0.43945000 1.0
Si Si12 1 0.50000000 0.23634350 0.25000000 1.0
Si Si13 1 0.00000000 0.26365650 0.75000000 1.0
Si Si14 1 0.00000000 0.73634350 0.25000000 1.0
Si Si15 1 0.50000000 0.76365650 0.75000000 1.0
C C16 1 0.00000000 0.00000000 0.00000000 1.0
C C17 1 0.00000000 0.00000000 0.50000000 1.0
C C18 1 0.50000000 0.50000000 0.00000000 1.0
C C19 1 0.50000000 0.50000000 0.50000000 1.0
|
818 | 4,332 |
mp-3161
| -0.191266 | 0.1426 |
LiAlSi
| 0 |
['Li', 'Al', 'Si']
|
# generated using pymatgen
data_LiAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19912109
_cell_length_b 4.19912109
_cell_length_c 4.19912109
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAlSi
_chemical_formula_sum 'Li1 Al1 Si1'
_cell_volume 52.35524531
_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
Al Al1 1 0.00000000 0.00000000 0.00000000 1
Si Si2 1 0.75000000 0.75000000 0.75000000 1
| 216 | 216 |
# generated using pymatgen
data_LiAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93845400
_cell_length_b 5.93845400
_cell_length_c 5.93845400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAlSi
_chemical_formula_sum 'Li4 Al4 Si4'
_cell_volume 209.42098078
_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 0.50000000 1.0
Li Li1 1 0.00000000 0.50000000 0.00000000 1.0
Li Li2 1 0.50000000 0.00000000 0.00000000 1.0
Li Li3 1 0.50000000 0.50000000 0.50000000 1.0
Al Al4 1 0.00000000 0.00000000 0.00000000 1.0
Al Al5 1 0.00000000 0.50000000 0.50000000 1.0
Al Al6 1 0.50000000 0.00000000 0.50000000 1.0
Al Al7 1 0.50000000 0.50000000 0.00000000 1.0
Si Si8 1 0.75000000 0.75000000 0.25000000 1.0
Si Si9 1 0.75000000 0.25000000 0.75000000 1.0
Si Si10 1 0.25000000 0.75000000 0.75000000 1.0
Si Si11 1 0.25000000 0.25000000 0.25000000 1.0
|
819 | 13,001 |
mp-1013527
| -0.268709 | 0.9116 |
BeGeP2
| 0 |
['Be', 'Ge', 'P']
|
# generated using pymatgen
data_BeGeP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39024244
_cell_length_b 6.39024244
_cell_length_c 6.39024244
_cell_angle_alpha 131.72324950
_cell_angle_beta 131.72324950
_cell_angle_gamma 70.66647698
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeGeP2
_chemical_formula_sum 'Be2 Ge2 P4'
_cell_volume 142.40321984
_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
Be Be0 1 0.50000000 0.50000000 0.00000000 1
Be Be1 1 0.25000000 0.75000000 0.50000000 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
Ge Ge3 1 0.75000000 0.25000000 0.50000000 1
P P4 1 0.59687600 0.62500000 0.47187600 1
P P5 1 0.15312400 0.12500000 0.52812400 1
P P6 1 0.87500000 0.40312400 0.02812400 1
P P7 1 0.37500000 0.84687600 0.97187600 1
| 122 | 122 |
# generated using pymatgen
data_BeGeP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22647400
_cell_length_b 5.22647400
_cell_length_c 10.42634801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeGeP2
_chemical_formula_sum 'Be4 Ge4 P8'
_cell_volume 284.80644020
_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
Be Be0 1 0.50000000 0.00000000 0.25000000 1.0
Be Be1 1 0.50000000 0.50000000 0.00000000 1.0
Be Be2 1 0.00000000 0.50000000 0.75000000 1.0
Be Be3 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge4 1 0.00000000 0.50000000 0.25000000 1.0
Ge Ge5 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge6 1 0.50000000 0.00000000 0.75000000 1.0
Ge Ge7 1 0.50000000 0.50000000 0.50000000 1.0
P P8 1 0.75000000 0.72187600 0.87500000 1.0
P P9 1 0.25000000 0.27812400 0.87500000 1.0
P P10 1 0.72187600 0.25000000 0.12500000 1.0
P P11 1 0.27812400 0.75000000 0.12500000 1.0
P P12 1 0.25000000 0.22187600 0.37500000 1.0
P P13 1 0.75000000 0.77812400 0.37500000 1.0
P P14 1 0.22187600 0.75000000 0.62500000 1.0
P P15 1 0.77812400 0.25000000 0.62500000 1.0
|
820 | 30,066 |
mp-1177394
| -2.202754 | 0.9579 |
Li4Mn3CrO8
| 0.019303 |
['Cr', 'Li', 'Mn', 'O']
|
# generated using pymatgen
data_Li4Mn3CrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06259696
_cell_length_b 6.06259696
_cell_length_c 5.87615075
_cell_angle_alpha 61.66363899
_cell_angle_beta 61.66363899
_cell_angle_gamma 57.40132494
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mn3CrO8
_chemical_formula_sum 'Li4 Mn3 Cr1 O8'
_cell_volume 153.01241462
_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 0.00000000 1
Li Li1 1 0.50000000 0.00000000 0.50000000 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
Li Li3 1 0.00000000 0.50000000 0.50000000 1
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1
Mn Mn5 1 0.50000000 0.50000000 0.50000000 1
Mn Mn6 1 0.50000000 0.00000000 0.00000000 1
Cr Cr7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.75702000 0.75702000 0.21558500 1
O O9 1 0.74521100 0.25976800 0.72973900 1
O O10 1 0.23058500 0.23058500 0.25153900 1
O O11 1 0.24298000 0.24298000 0.78441500 1
O O12 1 0.25976800 0.74521100 0.72973900 1
O O13 1 0.25478900 0.74023200 0.27026100 1
O O14 1 0.76941500 0.76941500 0.74846100 1
O O15 1 0.74023200 0.25478900 0.27026100 1
| 12 | 12 |
# generated using pymatgen
data_Li4Mn3CrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.63550001
_cell_length_b 5.82292600
_cell_length_c 5.87615075
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.76057913
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mn3CrO8
_chemical_formula_sum 'Li8 Mn6 Cr2 O16'
_cell_volume 306.02482942
_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 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.25000000 0.75000000 0.50000000 1.0
Li Li2 1 0.00000000 0.00000000 0.00000000 1.0
Li Li3 1 0.25000000 0.25000000 0.50000000 1.0
Li Li4 1 0.50000000 0.00000000 0.00000000 1.0
Li Li5 1 0.75000000 0.25000000 0.50000000 1.0
Li Li6 1 0.50000000 0.50000000 0.00000000 1.0
Li Li7 1 0.75000000 0.75000000 0.50000000 1.0
Mn Mn8 1 0.25000000 0.25000000 0.00000000 1.0
Mn Mn9 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn10 1 0.25000000 0.75000000 0.00000000 1.0
Mn Mn11 1 0.75000000 0.75000000 0.00000000 1.0
Mn Mn12 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn13 1 0.75000000 0.25000000 0.00000000 1.0
Cr Cr14 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.25702000 0.50000000 0.78441500 1.0
O O17 1 0.00248950 0.25727850 0.27026100 1.0
O O18 1 0.23058500 0.00000000 0.74846100 1.0
O O19 1 0.24298000 0.00000000 0.21558500 1.0
O O20 1 0.00248950 0.74272150 0.27026100 1.0
O O21 1 0.49751050 0.24272150 0.72973900 1.0
O O22 1 0.26941500 0.50000000 0.25153900 1.0
O O23 1 0.49751050 0.75727850 0.72973900 1.0
O O24 1 0.75702000 0.00000000 0.78441500 1.0
O O25 1 0.50248950 0.75727850 0.27026100 1.0
O O26 1 0.73058500 0.50000000 0.74846100 1.0
O O27 1 0.74298000 0.50000000 0.21558500 1.0
O O28 1 0.50248950 0.24272150 0.27026100 1.0
O O29 1 0.99751050 0.74272150 0.72973900 1.0
O O30 1 0.76941500 0.00000000 0.25153900 1.0
O O31 1 0.99751050 0.25727850 0.72973900 1.0
|
821 | 32,480 |
mp-984769
| -0.229057 | 0 |
CaTl2Cd
| 0.025357 |
['Ca', 'Cd', 'Tl']
|
# generated using pymatgen
data_CaTl2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38682855
_cell_length_b 5.38682855
_cell_length_c 5.38682855
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTl2Cd
_chemical_formula_sum 'Ca1 Tl2 Cd1'
_cell_volume 110.53109255
_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 0.50000000 0.50000000 0.50000000 1
Tl Tl1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_CaTl2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61812599
_cell_length_b 7.61812599
_cell_length_c 7.61812599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTl2Cd
_chemical_formula_sum 'Ca4 Tl8 Cd4'
_cell_volume 442.12436910
_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
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl4 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl5 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl6 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl7 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl9 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl10 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl11 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd12 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd13 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd14 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd15 1 0.50000000 0.50000000 0.00000000 1.0
|
822 | 19,862 |
mp-582736
| -0.809618 | 0 |
Eu(MgSb)2
| 0 |
['Eu', 'Mg', 'Sb']
|
# generated using pymatgen
data_Eu(MgSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74260353
_cell_length_b 4.74260353
_cell_length_c 7.73691800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999343
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(MgSb)2
_chemical_formula_sum 'Eu1 Mg2 Sb2'
_cell_volume 150.70660784
_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
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.66666700 0.33333300 0.36940400 1
Mg Mg2 1 0.33333300 0.66666700 0.63059600 1
Sb Sb3 1 0.33333300 0.66666700 0.25083800 1
Sb Sb4 1 0.66666700 0.33333300 0.74916200 1
| 164 | 164 |
# generated using pymatgen
data_Eu(MgSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74260353
_cell_length_b 4.74260353
_cell_length_c 7.73691800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(MgSb)2
_chemical_formula_sum 'Eu1 Mg2 Sb2'
_cell_volume 150.70659793
_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
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.66666667 0.33333333 0.36940400 1.0
Mg Mg2 1 0.33333333 0.66666667 0.63059600 1.0
Sb Sb3 1 0.33333333 0.66666667 0.25083800 1.0
Sb Sb4 1 0.66666667 0.33333333 0.74916200 1.0
|
823 | 40,116 |
mp-1185885
| -0.015624 | 0 |
MgHg5
| 0.056138 |
['Hg', 'Mg']
|
# generated using pymatgen
data_MgHg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70806000
_cell_length_b 3.70805986
_cell_length_c 13.15808600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000123
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgHg5
_chemical_formula_sum 'Mg1 Hg5'
_cell_volume 156.68118102
_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 0.66666800 0.33333400 0.83333400 1
Hg Hg1 1 0.66666800 0.33333400 0.15966700 1
Hg Hg2 1 0.00000000 0.00000000 0.33333300 1
Hg Hg3 1 0.66666800 0.33333400 0.50700000 1
Hg Hg4 1 0.00000000 0.00000000 0.68185300 1
Hg Hg5 1 0.00000000 0.00000000 0.98481300 1
| 187 | 187 |
# generated using pymatgen
data_MgHg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70805993
_cell_length_b 3.70805993
_cell_length_c 13.15808600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgHg5
_chemical_formula_sum 'Mg1 Hg5'
_cell_volume 156.68118285
_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 0.66666667 0.33333333 0.50000000 1.0
Hg Hg1 1 0.66666667 0.33333333 0.82633300 1.0
Hg Hg2 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg3 1 0.66666667 0.33333333 0.17366700 1.0
Hg Hg4 1 0.00000000 0.00000000 0.34851900 1.0
Hg Hg5 1 0.00000000 0.00000000 0.65148100 1.0
|
824 | 3,790 |
mp-22460
| -0.254931 | 0 |
LiIn
| 0 |
['Li', 'In']
|
# generated using pymatgen
data_LiIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87877375
_cell_length_b 4.87877375
_cell_length_c 4.87877375
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn
_chemical_formula_sum 'Li2 In2'
_cell_volume 82.11396753
_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 0.50000000 0.50000000 0.50000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
In In2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.25000000 0.25000000 0.25000000 1
| 227 | 227 |
# generated using pymatgen
data_LiIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89962800
_cell_length_b 6.89962800
_cell_length_c 6.89962800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn
_chemical_formula_sum 'Li8 In8'
_cell_volume 328.45587082
_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 0.50000000 0.50000000 0.00000000 1.0
Li Li1 1 0.25000000 0.25000000 0.25000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.25000000 0.75000000 0.75000000 1.0
Li Li4 1 0.00000000 0.50000000 0.50000000 1.0
Li Li5 1 0.75000000 0.25000000 0.75000000 1.0
Li Li6 1 0.00000000 0.00000000 0.00000000 1.0
Li Li7 1 0.75000000 0.75000000 0.25000000 1.0
In In8 1 0.50000000 0.00000000 0.00000000 1.0
In In9 1 0.25000000 0.25000000 0.75000000 1.0
In In10 1 0.50000000 0.50000000 0.50000000 1.0
In In11 1 0.25000000 0.75000000 0.25000000 1.0
In In12 1 0.00000000 0.00000000 0.50000000 1.0
In In13 1 0.75000000 0.25000000 0.25000000 1.0
In In14 1 0.00000000 0.50000000 0.00000000 1.0
In In15 1 0.75000000 0.75000000 0.75000000 1.0
|
825 | 27,777 |
mp-1228079
| -2.586679 | 0.5039 |
Ba3Sr(SnO3)4
| 0.013409 |
['Ba', 'O', 'Sn', 'Sr']
|
# generated using pymatgen
data_Ba3Sr(SnO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17137800
_cell_length_b 5.90105700
_cell_length_c 11.79914000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Sr(SnO3)4
_chemical_formula_sum 'Ba3 Sr1 Sn4 O12'
_cell_volume 290.44219493
_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 0.50000000 0.00000000 0.24965600 1
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1
Ba Ba2 1 0.50000000 0.00000000 0.75034400 1
Sr Sr3 1 0.50000000 0.50000000 0.00000000 1
Sn Sn4 1 0.00000000 0.00000000 0.50000000 1
Sn Sn5 1 0.00000000 0.50000000 0.75083800 1
Sn Sn6 1 0.00000000 0.00000000 0.00000000 1
Sn Sn7 1 0.00000000 0.50000000 0.24916200 1
O O8 1 0.00000000 0.25013100 0.62516400 1
O O9 1 0.00000000 0.74736000 0.87655300 1
O O10 1 0.00000000 0.25264000 0.12344700 1
O O11 1 0.00000000 0.74986900 0.37483600 1
O O12 1 0.00000000 0.25013100 0.37483600 1
O O13 1 0.00000000 0.74986900 0.62516400 1
O O14 1 0.00000000 0.25264000 0.87655300 1
O O15 1 0.00000000 0.74736000 0.12344700 1
O O16 1 0.50000000 0.00000000 0.50000000 1
O O17 1 0.50000000 0.50000000 0.75155800 1
O O18 1 0.50000000 0.00000000 0.00000000 1
O O19 1 0.50000000 0.50000000 0.24844200 1
| 47 | 47 |
# generated using pymatgen
data_Ba3Sr(SnO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17137800
_cell_length_b 5.90105700
_cell_length_c 11.79914000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Sr(SnO3)4
_chemical_formula_sum 'Ba3 Sr1 Sn4 O12'
_cell_volume 290.44219493
_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 0.50000000 0.00000000 0.24965600 1.0
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1.0
Ba Ba2 1 0.50000000 0.00000000 0.75034400 1.0
Sr Sr3 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.75083800 1.0
Sn Sn6 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn7 1 0.00000000 0.50000000 0.24916200 1.0
O O8 1 0.00000000 0.25013100 0.62516400 1.0
O O9 1 0.00000000 0.74736000 0.87655300 1.0
O O10 1 0.00000000 0.25264000 0.12344700 1.0
O O11 1 0.00000000 0.74986900 0.37483600 1.0
O O12 1 0.00000000 0.25013100 0.37483600 1.0
O O13 1 0.00000000 0.74986900 0.62516400 1.0
O O14 1 0.00000000 0.25264000 0.87655300 1.0
O O15 1 0.00000000 0.74736000 0.12344700 1.0
O O16 1 0.50000000 0.00000000 0.50000000 1.0
O O17 1 0.50000000 0.50000000 0.75155800 1.0
O O18 1 0.50000000 0.00000000 0.00000000 1.0
O O19 1 0.50000000 0.50000000 0.24844200 1.0
|
826 | 45,206 |
mp-762390
| -2.419178 | 1.2639 |
LiV5O10
| 0.078866 |
['Li', 'O', 'V']
|
# generated using pymatgen
data_LiV5O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11187700
_cell_length_b 5.14822253
_cell_length_c 7.81421273
_cell_angle_alpha 74.17476020
_cell_angle_beta 74.87321754
_cell_angle_gamma 78.96813037
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV5O10
_chemical_formula_sum 'Li1 V5 O10'
_cell_volume 189.39129319
_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 0.49587800 0.29424500 0.55165400 1
V V1 1 0.03761200 0.89718600 0.68181800 1
V V2 1 0.49889800 0.99152600 0.99886500 1
V V3 1 0.98540100 0.31551500 0.88680100 1
V V4 1 0.97842400 0.65376700 0.14026900 1
V V5 1 0.99997400 0.07726700 0.31880000 1
O O6 1 0.23078000 0.98062900 0.85001400 1
O O7 1 0.78843900 0.91672200 0.51804600 1
O O8 1 0.78839400 0.66122400 0.94793200 1
O O9 1 0.24629600 0.79444300 0.21456200 1
O O10 1 0.18571300 0.53347500 0.69203700 1
O O11 1 0.79648100 0.45259200 0.33073700 1
O O12 1 0.75343600 0.18677900 0.77827200 1
O O13 1 0.20168200 0.32389300 0.06719800 1
O O14 1 0.22814800 0.09924700 0.47857500 1
O O15 1 0.78998000 0.03484200 0.12649400 1
| 1 | 1 |
# generated using pymatgen
data_LiV5O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11187700
_cell_length_b 5.14822253
_cell_length_c 7.81421273
_cell_angle_alpha 74.17476020
_cell_angle_beta 74.87321754
_cell_angle_gamma 78.96813037
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV5O10
_chemical_formula_sum 'Li1 V5 O10'
_cell_volume 189.39129314
_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 0.49587800 0.29424500 0.55165400 1.0
V V1 1 0.03761200 0.89718600 0.68181800 1.0
V V2 1 0.49889800 0.99152600 0.99886500 1.0
V V3 1 0.98540100 0.31551500 0.88680100 1.0
V V4 1 0.97842400 0.65376700 0.14026900 1.0
V V5 1 0.99997400 0.07726700 0.31880000 1.0
O O6 1 0.23078000 0.98062900 0.85001400 1.0
O O7 1 0.78843900 0.91672200 0.51804600 1.0
O O8 1 0.78839400 0.66122400 0.94793200 1.0
O O9 1 0.24629600 0.79444300 0.21456200 1.0
O O10 1 0.18571300 0.53347500 0.69203700 1.0
O O11 1 0.79648100 0.45259200 0.33073700 1.0
O O12 1 0.75343600 0.18677900 0.77827200 1.0
O O13 1 0.20168200 0.32389300 0.06719800 1.0
O O14 1 0.22814800 0.09924700 0.47857500 1.0
O O15 1 0.78998000 0.03484200 0.12649400 1.0
|
827 | 23,982 |
mp-976972
| -0.274456 | 0 |
HoTmCu2
| 0.005682 |
['Cu', 'Ho', 'Tm']
|
# generated using pymatgen
data_HoTmCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84804713
_cell_length_b 4.84804713
_cell_length_c 4.84804713
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTmCu2
_chemical_formula_sum 'Ho1 Tm1 Cu2'
_cell_volume 80.57225178
_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 0.50000000 0.50000000 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.25000000 0.25000000 0.25000000 1
Cu Cu3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_HoTmCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85617400
_cell_length_b 6.85617400
_cell_length_c 6.85617400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTmCu2
_chemical_formula_sum 'Ho4 Tm4 Cu8'
_cell_volume 322.28900743
_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 0.50000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho2 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho3 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm4 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm5 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm6 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu8 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu9 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu10 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu12 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu13 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu15 1 0.25000000 0.75000000 0.25000000 1.0
|
828 | 2,332 |
mp-31057
| -1.078087 | 0 |
Ho3InN
| 0 |
['Ho', 'In', 'N']
|
# generated using pymatgen
data_Ho3InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78884900
_cell_length_b 4.78884900
_cell_length_c 4.78884900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3InN
_chemical_formula_sum 'Ho3 In1 N1'
_cell_volume 109.82303206
_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 0.50000000 0.50000000 0.00000000 1
Ho Ho1 1 0.00000000 0.50000000 0.50000000 1
Ho Ho2 1 0.50000000 0.00000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
| 221 | 221 |
# generated using pymatgen
data_Ho3InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78884900
_cell_length_b 4.78884900
_cell_length_c 4.78884900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3InN
_chemical_formula_sum 'Ho3 In1 N1'
_cell_volume 109.82303206
_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 0.50000000 0.50000000 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
In In3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
|
829 | 2,220 |
mp-1225887
| -1.330438 | 2.5019 |
CsLiZnS2
| 0 |
['Cs', 'Li', 'S', 'Zn']
|
# generated using pymatgen
data_CsLiZnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70477095
_cell_length_b 7.70477095
_cell_length_c 7.70477095
_cell_angle_alpha 149.25198564
_cell_angle_beta 149.25198564
_cell_angle_gamma 44.04052760
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsLiZnS2
_chemical_formula_sum 'Cs1 Li1 Zn1 S2'
_cell_volume 119.21303474
_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 0.00000000 0.00000000 0.00000000 1
Li Li1 1 0.25000000 0.75000000 0.50000000 1
Zn Zn2 1 0.75000000 0.25000000 0.50000000 1
S S3 1 0.65820500 0.65820500 0.00000000 1
S S4 1 0.34179500 0.34179500 0.00000000 1
| 119 | 119 |
# generated using pymatgen
data_CsLiZnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08535800
_cell_length_b 4.08535800
_cell_length_c 14.28543600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsLiZnS2
_chemical_formula_sum 'Cs2 Li2 Zn2 S4'
_cell_volume 238.42606934
_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 0.00000000 1.0
Cs Cs1 1 0.50000000 0.50000000 0.50000000 1.0
Li Li2 1 0.00000000 0.50000000 0.75000000 1.0
Li Li3 1 0.50000000 0.00000000 0.25000000 1.0
Zn Zn4 1 0.50000000 0.00000000 0.75000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.25000000 1.0
S S6 1 0.50000000 0.50000000 0.84179500 1.0
S S7 1 0.00000000 0.00000000 0.65820500 1.0
S S8 1 0.00000000 0.00000000 0.34179500 1.0
S S9 1 0.50000000 0.50000000 0.15820500 1.0
|
830 | 35,733 |
mp-1221109
| -0.553138 | 0 |
Nd4FeSn8
| 0.035862 |
['Fe', 'Nd', 'Sn']
|
# generated using pymatgen
data_Nd4FeSn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50488000
_cell_length_b 4.57085200
_cell_length_c 16.95985200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd4FeSn8
_chemical_formula_sum 'Nd4 Fe1 Sn8'
_cell_volume 349.22268280
_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 0.09803000 1
Nd Nd1 1 0.00000000 0.50000000 0.60207800 1
Nd Nd2 1 0.50000000 0.50000000 0.39568100 1
Nd Nd3 1 0.50000000 0.00000000 0.89980500 1
Fe Fe4 1 0.00000000 0.00000000 0.30590000 1
Sn Sn5 1 0.00000000 0.00000000 0.45381200 1
Sn Sn6 1 0.00000000 0.50000000 0.93817600 1
Sn Sn7 1 0.50000000 0.50000000 0.06013800 1
Sn Sn8 1 0.50000000 0.00000000 0.57009400 1
Sn Sn9 1 0.00000000 0.50000000 0.23942200 1
Sn Sn10 1 0.00000000 0.00000000 0.74903200 1
Sn Sn11 1 0.50000000 0.00000000 0.23858300 1
Sn Sn12 1 0.50000000 0.50000000 0.75225100 1
| 25 | 25 |
# generated using pymatgen
data_Nd4FeSn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50488000
_cell_length_b 4.57085200
_cell_length_c 16.95985200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd4FeSn8
_chemical_formula_sum 'Nd4 Fe1 Sn8'
_cell_volume 349.22268280
_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 0.09803000 1.0
Nd Nd1 1 0.00000000 0.50000000 0.60207800 1.0
Nd Nd2 1 0.50000000 0.50000000 0.39568100 1.0
Nd Nd3 1 0.50000000 0.00000000 0.89980500 1.0
Fe Fe4 1 0.00000000 0.00000000 0.30590000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.45381200 1.0
Sn Sn6 1 0.00000000 0.50000000 0.93817600 1.0
Sn Sn7 1 0.50000000 0.50000000 0.06013800 1.0
Sn Sn8 1 0.50000000 0.00000000 0.57009400 1.0
Sn Sn9 1 0.00000000 0.50000000 0.23942200 1.0
Sn Sn10 1 0.00000000 0.00000000 0.74903200 1.0
Sn Sn11 1 0.50000000 0.00000000 0.23858300 1.0
Sn Sn12 1 0.50000000 0.50000000 0.75225100 1.0
|
831 | 16,694 |
mp-1219387
| -0.302898 | 0 |
Sm(GaFe)6
| 0 |
['Fe', 'Ga', 'Sm']
|
# generated using pymatgen
data_Sm(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04576200
_cell_length_b 6.61647360
_cell_length_c 6.61647360
_cell_angle_alpha 97.79933262
_cell_angle_beta 112.41442402
_cell_angle_gamma 67.58557598
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(GaFe)6
_chemical_formula_sum 'Sm1 Ga6 Fe6'
_cell_volume 188.76390071
_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
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.66788200 0.33211800 0.66788200 1
Ga Ga2 1 0.33211800 0.66788200 0.33211800 1
Ga Ga3 1 0.00000000 0.34546700 0.34546700 1
Ga Ga4 1 0.00000000 0.65453300 0.65453300 1
Ga Ga5 1 0.50000000 0.81168800 0.81168800 1
Ga Ga6 1 0.50000000 0.18831200 0.18831200 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 0.74320500 0.75679500 0.24320500 1
Fe Fe12 1 0.25679500 0.24320500 0.75679500 1
| 71 | 71 |
# generated using pymatgen
data_Sm(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04576200
_cell_length_b 8.60100799
_cell_length_c 8.69906999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(GaFe)6
_chemical_formula_sum 'Sm2 Ga12 Fe12'
_cell_volume 377.52780094
_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
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.83211800 0.50000000 1.0
Ga Ga3 1 0.50000000 0.16788200 0.50000000 1.0
Ga Ga4 1 0.00000000 0.00000000 0.34546700 1.0
Ga Ga5 1 0.00000000 0.00000000 0.65453300 1.0
Ga Ga6 1 0.50000000 0.00000000 0.81168800 1.0
Ga Ga7 1 0.50000000 0.00000000 0.18831200 1.0
Ga Ga8 1 0.00000000 0.33211800 0.00000000 1.0
Ga Ga9 1 0.00000000 0.66788200 0.00000000 1.0
Ga Ga10 1 0.50000000 0.50000000 0.84546700 1.0
Ga Ga11 1 0.50000000 0.50000000 0.15453300 1.0
Ga Ga12 1 0.00000000 0.50000000 0.31168800 1.0
Ga Ga13 1 0.00000000 0.50000000 0.68831200 1.0
Fe Fe14 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe15 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe16 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe17 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe18 1 0.00000000 0.25679500 0.50000000 1.0
Fe Fe19 1 0.00000000 0.74320500 0.50000000 1.0
Fe Fe20 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe21 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe22 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe23 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe24 1 0.50000000 0.75679500 0.00000000 1.0
Fe Fe25 1 0.50000000 0.24320500 0.00000000 1.0
|
832 | 32,069 |
mp-1112967
| -2.489329 | 4.7867 |
Cs3TmCl6
| 0.025161 |
['Cl', 'Cs', 'Tm']
|
# generated using pymatgen
data_Cs3TmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32896552
_cell_length_b 8.32896552
_cell_length_c 8.32896552
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3TmCl6
_chemical_formula_sum 'Cs3 Tm1 Cl6'
_cell_volume 408.56221082
_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
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1
Tm Tm3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77876000 0.22124000 0.22124000 1
Cl Cl5 1 0.22124000 0.22124000 0.77876000 1
Cl Cl6 1 0.22124000 0.77876000 0.77876000 1
Cl Cl7 1 0.22124000 0.77876000 0.22124000 1
Cl Cl8 1 0.77876000 0.22124000 0.77876000 1
Cl Cl9 1 0.77876000 0.77876000 0.22124000 1
| 225 | 225 |
# generated using pymatgen
data_Cs3TmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.77893600
_cell_length_b 11.77893600
_cell_length_c 11.77893600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3TmCl6
_chemical_formula_sum 'Cs12 Tm4 Cl24'
_cell_volume 1634.24884283
_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 0.00000000 0.50000000 0.00000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs5 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs6 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs8 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs9 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs10 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs11 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm12 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm13 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm14 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22124000 0.00000000 1.0
Cl Cl17 1 0.72124000 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77876000 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72124000 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27876000 1.0
Cl Cl21 1 0.77876000 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72124000 0.50000000 1.0
Cl Cl23 1 0.72124000 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27876000 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22124000 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77876000 1.0
Cl Cl27 1 0.77876000 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22124000 0.50000000 1.0
Cl Cl29 1 0.22124000 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77876000 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22124000 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77876000 1.0
Cl Cl33 1 0.27876000 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72124000 0.00000000 1.0
Cl Cl35 1 0.22124000 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27876000 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72124000 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27876000 1.0
Cl Cl39 1 0.27876000 0.50000000 0.00000000 1.0
|
833 | 7,252 |
mp-20785
| -0.43563 | 0 |
Nd(FeGe)2
| 0 |
['Fe', 'Ge', 'Nd']
|
# generated using pymatgen
data_Nd(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09589206
_cell_length_b 6.09589206
_cell_length_c 6.09589206
_cell_angle_alpha 141.36709584
_cell_angle_beta 141.36709584
_cell_angle_gamma 55.78332124
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(FeGe)2
_chemical_formula_sum 'Nd1 Fe2 Ge2'
_cell_volume 87.62640445
_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
Fe Fe1 1 0.75000000 0.25000000 0.50000000 1
Fe Fe2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.62159200 0.62159200 0.00000000 1
Ge Ge4 1 0.37840800 0.37840800 0.00000000 1
| 139 | 139 |
# generated using pymatgen
data_Nd(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03286400
_cell_length_b 4.03286400
_cell_length_c 10.77551001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(FeGe)2
_chemical_formula_sum 'Nd2 Fe4 Ge4'
_cell_volume 175.25280923
_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
Fe Fe2 1 0.50000000 0.00000000 0.75000000 1.0
Fe Fe3 1 0.00000000 0.50000000 0.75000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.25000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.87840800 1.0
Ge Ge7 1 0.00000000 0.00000000 0.62159200 1.0
Ge Ge8 1 0.00000000 0.00000000 0.37840800 1.0
Ge Ge9 1 0.50000000 0.50000000 0.12159200 1.0
|
834 | 10,675 |
mp-1225833
| -2.779014 | 2.2369 |
CsZnFeF6
| 0 |
['Cs', 'F', 'Fe', 'Zn']
|
# generated using pymatgen
data_CsZnFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52718641
_cell_length_b 7.52718641
_cell_length_c 7.52718641
_cell_angle_alpha 120.64953581
_cell_angle_beta 120.08738620
_cell_angle_gamma 89.36367999
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsZnFeF6
_chemical_formula_sum 'Cs2 Zn2 Fe2 F12'
_cell_volume 299.85774326
_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 0.37167000 0.62167000 0.75000000 1
Cs Cs1 1 0.62833000 0.37833000 0.25000000 1
Zn Zn2 1 0.00000000 0.00000000 0.50000000 1
Zn Zn3 1 0.00000000 0.50000000 0.00000000 1
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1
F F6 1 0.31477700 0.06477700 0.25000000 1
F F7 1 0.92893300 0.67893300 0.25000000 1
F F8 1 0.32901500 0.69076200 0.26114600 1
F F9 1 0.92961600 0.06786900 0.23885400 1
F F10 1 0.32901500 0.06786900 0.63825400 1
F F11 1 0.92961600 0.69076200 0.86174600 1
F F12 1 0.68522300 0.93522300 0.75000000 1
F F13 1 0.07106700 0.32106700 0.75000000 1
F F14 1 0.67098500 0.30923800 0.73885400 1
F F15 1 0.07038400 0.93213100 0.76114600 1
F F16 1 0.67098500 0.93213100 0.36174600 1
F F17 1 0.07038400 0.30923800 0.13825400 1
| 74 | 74 |
# generated using pymatgen
data_CsZnFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45316600
_cell_length_b 7.51724200
_cell_length_c 10.70399600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsZnFeF6
_chemical_formula_sum 'Cs4 Zn4 Fe4 F24'
_cell_volume 599.71548619
_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 0.25000000 0.37833000 1.0
Cs Cs1 1 0.50000000 0.25000000 0.12167000 1.0
Cs Cs2 1 0.50000000 0.75000000 0.87833000 1.0
Cs Cs3 1 0.00000000 0.75000000 0.62167000 1.0
Zn Zn4 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn5 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn6 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn7 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe8 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe9 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe10 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe11 1 0.50000000 0.00000000 0.50000000 1.0
F F12 1 0.50000000 0.25000000 0.43522300 1.0
F F13 1 0.00000000 0.75000000 0.32106700 1.0
F F14 1 0.81144650 0.55030050 0.12068450 1.0
F F15 1 0.18855350 0.94969950 0.12068450 1.0
F F16 1 0.18855350 0.55030050 0.12068450 1.0
F F17 1 0.81144650 0.94969950 0.12068450 1.0
F F18 1 0.00000000 0.25000000 0.06477700 1.0
F F19 1 0.50000000 0.75000000 0.17893300 1.0
F F20 1 0.68855350 0.94969950 0.37931550 1.0
F F21 1 0.31144650 0.55030050 0.37931550 1.0
F F22 1 0.31144650 0.94969950 0.37931550 1.0
F F23 1 0.68855350 0.55030050 0.37931550 1.0
F F24 1 0.00000000 0.75000000 0.93522300 1.0
F F25 1 0.50000000 0.25000000 0.82106700 1.0
F F26 1 0.31144650 0.05030050 0.62068450 1.0
F F27 1 0.68855350 0.44969950 0.62068450 1.0
F F28 1 0.68855350 0.05030050 0.62068450 1.0
F F29 1 0.31144650 0.44969950 0.62068450 1.0
F F30 1 0.50000000 0.75000000 0.56477700 1.0
F F31 1 0.00000000 0.25000000 0.67893300 1.0
F F32 1 0.18855350 0.44969950 0.87931550 1.0
F F33 1 0.81144650 0.05030050 0.87931550 1.0
F F34 1 0.81144650 0.44969950 0.87931550 1.0
F F35 1 0.18855350 0.05030050 0.87931550 1.0
|
835 | 5,455 |
mp-862683
| -0.257895 | 0 |
Ac2GaCu
| 0 |
['Ac', 'Cu', 'Ga']
|
# generated using pymatgen
data_Ac2GaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41845320
_cell_length_b 5.41845320
_cell_length_c 5.41845320
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2GaCu
_chemical_formula_sum 'Ac2 Ga1 Cu1'
_cell_volume 112.48923976
_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
Ac Ac0 1 0.75000000 0.75000000 0.75000000 1
Ac Ac1 1 0.25000000 0.25000000 0.25000000 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 |
# generated using pymatgen
data_Ac2GaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66285000
_cell_length_b 7.66285000
_cell_length_c 7.66285000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2GaCu
_chemical_formula_sum 'Ac8 Ga4 Cu4'
_cell_volume 449.95695950
_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
Ac Ac0 1 0.75000000 0.25000000 0.25000000 1.0
Ac Ac1 1 0.75000000 0.25000000 0.75000000 1.0
Ac Ac2 1 0.75000000 0.75000000 0.75000000 1.0
Ac Ac3 1 0.75000000 0.75000000 0.25000000 1.0
Ac Ac4 1 0.25000000 0.25000000 0.75000000 1.0
Ac Ac5 1 0.25000000 0.25000000 0.25000000 1.0
Ac Ac6 1 0.25000000 0.75000000 0.25000000 1.0
Ac Ac7 1 0.25000000 0.75000000 0.75000000 1.0
Ga Ga8 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga9 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga11 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.00000000 1.0
|
836 | 7,880 |
mp-567771
| -1.314463 | 3.2736 |
Ba(Si3N4)2
| 0 |
['Ba', 'Si', 'N']
|
# generated using pymatgen
data_Ba(Si3N4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64143072
_cell_length_b 6.64143072
_cell_length_c 6.64143072
_cell_angle_alpha 136.96818545
_cell_angle_beta 106.01822837
_cell_angle_gamma 89.60362125
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(Si3N4)2
_chemical_formula_sum 'Ba1 Si6 N8'
_cell_volume 183.47619984
_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 0.16619200 0.16619200 1
Si Si1 1 0.54066700 0.49137300 0.35301300 1
Si Si2 1 0.45933300 0.81234500 0.95070500 1
Si Si3 1 0.86164000 0.81234500 0.35301300 1
Si Si4 1 0.13836000 0.49137300 0.95070500 1
Si Si5 1 0.62826100 0.27561900 0.64735700 1
Si Si6 1 0.37173900 0.01909600 0.64735700 1
N N7 1 0.31804500 0.62003200 0.30198700 1
N N8 1 0.11856200 0.09852000 0.62072500 1
N N9 1 0.88143800 0.50216300 0.97995800 1
N N10 1 0.78565300 0.70750800 0.49316000 1
N N11 1 0.47779500 0.09852000 0.97995800 1
N N12 1 0.52220500 0.50216300 0.62072500 1
N N13 1 0.21434700 0.70750800 0.92185500 1
N N14 1 0.68195500 0.98394300 0.30198700 1
| 44 | 44 |
# generated using pymatgen
data_Ba(Si3N4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87161600
_cell_length_b 7.99213800
_cell_length_c 9.42483400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(Si3N4)2
_chemical_formula_sum 'Ba2 Si12 N16'
_cell_volume 366.95239920
_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 0.16619200 0.00000000 0.00000000 1.0
Ba Ba1 1 0.66619200 0.50000000 0.50000000 1.0
Si Si2 1 0.15185950 0.20115350 0.33951350 1.0
Si Si3 1 0.15185950 0.79884650 0.66048650 1.0
Si Si4 1 0.15185950 0.20115350 0.66048650 1.0
Si Si5 1 0.15185950 0.79884650 0.33951350 1.0
Si Si6 1 0.64735750 0.00000000 0.62826150 1.0
Si Si7 1 0.64735750 0.00000000 0.37173850 1.0
Si Si8 1 0.65185950 0.70115350 0.83951350 1.0
Si Si9 1 0.65185950 0.29884650 0.16048650 1.0
Si Si10 1 0.65185950 0.70115350 0.16048650 1.0
Si Si11 1 0.65185950 0.29884650 0.83951350 1.0
Si Si12 1 0.14735750 0.50000000 0.12826150 1.0
Si Si13 1 0.14735750 0.50000000 0.87173850 1.0
N N14 1 0.30198700 0.00000000 0.31804500 1.0
N N15 1 0.80034150 0.82038350 0.29817850 1.0
N N16 1 0.80034150 0.17961650 0.70182150 1.0
N N17 1 0.20750750 0.28565250 0.50000000 1.0
N N18 1 0.80034150 0.17961650 0.29817850 1.0
N N19 1 0.80034150 0.82038350 0.70182150 1.0
N N20 1 0.20750750 0.71434750 0.50000000 1.0
N N21 1 0.30198700 0.00000000 0.68195500 1.0
N N22 1 0.80198700 0.50000000 0.81804500 1.0
N N23 1 0.30034150 0.32038350 0.79817850 1.0
N N24 1 0.30034150 0.67961650 0.20182150 1.0
N N25 1 0.70750750 0.78565250 0.00000000 1.0
N N26 1 0.30034150 0.67961650 0.79817850 1.0
N N27 1 0.30034150 0.32038350 0.20182150 1.0
N N28 1 0.70750750 0.21434750 0.00000000 1.0
N N29 1 0.80198700 0.50000000 0.18195500 1.0
|
837 | 14,819 |
mp-30818
| -0.703323 | 0 |
Li2AlPt
| 0 |
['Li', 'Al', 'Pt']
|
# generated using pymatgen
data_Li2AlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28047656
_cell_length_b 4.28047656
_cell_length_c 4.28047656
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AlPt
_chemical_formula_sum 'Li2 Al1 Pt1'
_cell_volume 55.45763828
_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 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Pt Pt3 1 0.75000000 0.75000000 0.75000000 1
| 216 | 216 |
# generated using pymatgen
data_Li2AlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05350800
_cell_length_b 6.05350800
_cell_length_c 6.05350800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AlPt
_chemical_formula_sum 'Li8 Al4 Pt4'
_cell_volume 221.83055361
_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 0.75000000 0.25000000 0.25000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.75000000 0.75000000 0.75000000 1.0
Li Li3 1 0.00000000 0.50000000 0.00000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.50000000 0.00000000 0.00000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.50000000 0.50000000 0.50000000 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
Pt Pt12 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt13 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt15 1 0.25000000 0.25000000 0.25000000 1.0
|
838 | 27,954 |
mp-8762
| -2.974574 | 2.6707 |
Er2S2O
| 0.012811 |
['Er', 'O', 'S']
|
# generated using pymatgen
data_Er2S2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84030900
_cell_length_b 6.82648800
_cell_length_c 8.22397988
_cell_angle_alpha 80.55966401
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2S2O
_chemical_formula_sum 'Er8 S8 O4'
_cell_volume 378.82028118
_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 0.05350000 0.24953900 0.86136900 1
Er Er1 1 0.55350000 0.25046100 0.13863100 1
Er Er2 1 0.94650000 0.75046100 0.13863100 1
Er Er3 1 0.44650000 0.74953900 0.86136900 1
Er Er4 1 0.14480600 0.32294800 0.42462700 1
Er Er5 1 0.64480600 0.17705200 0.57537300 1
Er Er6 1 0.85519400 0.67705200 0.57537300 1
Er Er7 1 0.35519400 0.82294800 0.42462700 1
S S8 1 0.77721100 0.53045500 0.92499800 1
S S9 1 0.27721100 0.96954500 0.07500200 1
S S10 1 0.22278900 0.46954500 0.07500200 1
S S11 1 0.72278900 0.03045500 0.92499800 1
S S12 1 0.86758900 0.07894800 0.31906600 1
S S13 1 0.36758900 0.42105200 0.68093400 1
S S14 1 0.13241100 0.92105200 0.68093400 1
S S15 1 0.63241100 0.57894800 0.31906600 1
O O16 1 0.58722000 0.85028400 0.61688400 1
O O17 1 0.08722000 0.64971600 0.38311600 1
O O18 1 0.41278000 0.14971600 0.38311600 1
O O19 1 0.91278000 0.35028400 0.61688400 1
| 14 | 14 |
# generated using pymatgen
data_Er2S2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82648800
_cell_length_b 6.84030900
_cell_length_c 8.22397988
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.44033599
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2S2O
_chemical_formula_sum 'Er8 S8 O4'
_cell_volume 378.82028104
_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 0.24953900 0.05350000 0.13863100 1.0
Er Er1 1 0.25046100 0.55350000 0.86136900 1.0
Er Er2 1 0.75046100 0.94650000 0.86136900 1.0
Er Er3 1 0.74953900 0.44650000 0.13863100 1.0
Er Er4 1 0.32294800 0.14480600 0.57537300 1.0
Er Er5 1 0.17705200 0.64480600 0.42462700 1.0
Er Er6 1 0.67705200 0.85519400 0.42462700 1.0
Er Er7 1 0.82294800 0.35519400 0.57537300 1.0
S S8 1 0.53045500 0.77721100 0.07500200 1.0
S S9 1 0.96954500 0.27721100 0.92499800 1.0
S S10 1 0.46954500 0.22278900 0.92499800 1.0
S S11 1 0.03045500 0.72278900 0.07500200 1.0
S S12 1 0.07894800 0.86758900 0.68093400 1.0
S S13 1 0.42105200 0.36758900 0.31906600 1.0
S S14 1 0.92105200 0.13241100 0.31906600 1.0
S S15 1 0.57894800 0.63241100 0.68093400 1.0
O O16 1 0.85028400 0.58722000 0.38311600 1.0
O O17 1 0.64971600 0.08722000 0.61688400 1.0
O O18 1 0.14971600 0.41278000 0.61688400 1.0
O O19 1 0.35028400 0.91278000 0.38311600 1.0
|
839 | 34,371 |
mp-556584
| -3.805339 | 3.7268 |
Pm2O3
| 0.030762 |
['O', 'Pm']
|
# generated using pymatgen
data_Pm2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46748729
_cell_length_b 7.46748729
_cell_length_c 8.97328184
_cell_angle_alpha 80.02914984
_cell_angle_beta 80.02914984
_cell_angle_gamma 28.33184862
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2O3
_chemical_formula_sum 'Pm6 O9'
_cell_volume 233.65219507
_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
Pm Pm0 1 0.03222100 0.03222100 0.18657700 1
Pm Pm1 1 0.63381300 0.63381300 0.51061000 1
Pm Pm2 1 0.96777900 0.96777900 0.81342300 1
Pm Pm3 1 0.30755500 0.30755500 0.13903300 1
Pm Pm4 1 0.36618700 0.36618700 0.48939000 1
Pm Pm5 1 0.69244500 0.69244500 0.86096700 1
O O6 1 0.87066900 0.87066900 0.28531800 1
O O7 1 0.47342000 0.47342000 0.65648000 1
O O8 1 0.79794200 0.79794200 0.62601500 1
O O9 1 0.20205800 0.20205800 0.37398500 1
O O10 1 0.50000000 0.50000000 0.00000000 1
O O11 1 0.12933100 0.12933100 0.71468200 1
O O12 1 0.17486900 0.17486900 0.02672900 1
O O13 1 0.82513100 0.82513100 0.97327100 1
O O14 1 0.52658000 0.52658000 0.34352000 1
| 12 | 12 |
# generated using pymatgen
data_Pm2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.48081800
_cell_length_b 3.65504800
_cell_length_c 8.97328184
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.28691262
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2O3
_chemical_formula_sum 'Pm12 O18'
_cell_volume 467.30438973
_cell_formula_units_Z 6
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 0.53222100 0.50000000 0.81342300 1.0
Pm Pm1 1 0.63381300 0.00000000 0.48939000 1.0
Pm Pm2 1 0.96777900 0.00000000 0.18657700 1.0
Pm Pm3 1 0.80755500 0.50000000 0.86096700 1.0
Pm Pm4 1 0.86618700 0.50000000 0.51061000 1.0
Pm Pm5 1 0.69244500 0.00000000 0.13903300 1.0
Pm Pm6 1 0.03222100 0.00000000 0.81342300 1.0
Pm Pm7 1 0.13381300 0.50000000 0.48939000 1.0
Pm Pm8 1 0.46777900 0.50000000 0.18657700 1.0
Pm Pm9 1 0.30755500 0.00000000 0.86096700 1.0
Pm Pm10 1 0.36618700 0.00000000 0.51061000 1.0
Pm Pm11 1 0.19244500 0.50000000 0.13903300 1.0
O O12 1 0.87066900 0.00000000 0.71468200 1.0
O O13 1 0.97342000 0.50000000 0.34352000 1.0
O O14 1 0.79794200 0.00000000 0.37398500 1.0
O O15 1 0.70205800 0.50000000 0.62601500 1.0
O O16 1 0.00000000 0.50000000 0.00000000 1.0
O O17 1 0.62933100 0.50000000 0.28531800 1.0
O O18 1 0.67486900 0.50000000 0.97327100 1.0
O O19 1 0.82513100 0.00000000 0.02672900 1.0
O O20 1 0.52658000 0.00000000 0.65648000 1.0
O O21 1 0.37066900 0.50000000 0.71468200 1.0
O O22 1 0.47342000 0.00000000 0.34352000 1.0
O O23 1 0.29794200 0.50000000 0.37398500 1.0
O O24 1 0.20205800 0.00000000 0.62601500 1.0
O O25 1 0.50000000 0.00000000 0.00000000 1.0
O O26 1 0.12933100 0.00000000 0.28531800 1.0
O O27 1 0.17486900 0.00000000 0.97327100 1.0
O O28 1 0.32513100 0.50000000 0.02672900 1.0
O O29 1 0.02658000 0.50000000 0.65648000 1.0
|
840 | 23,699 |
mp-1221415
| -1.427484 | 0 |
Na(Ti3Se4)2
| 0.005471 |
['Na', 'Se', 'Ti']
|
# generated using pymatgen
data_Na(Ti3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84664550
_cell_length_b 9.84664550
_cell_length_c 3.59549800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999664
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(Ti3Se4)2
_chemical_formula_sum 'Na1 Ti6 Se8'
_cell_volume 301.90221769
_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 0.00000000 0.00000000 0.50000000 1
Ti Ti1 1 0.12832600 0.49201200 0.74978100 1
Ti Ti2 1 0.50798800 0.63631400 0.74978100 1
Ti Ti3 1 0.36368600 0.87167400 0.74978100 1
Ti Ti4 1 0.87167400 0.50798800 0.25021900 1
Ti Ti5 1 0.49201200 0.36368600 0.25021900 1
Ti Ti6 1 0.63631400 0.12832600 0.25021900 1
Se Se7 1 0.66666700 0.33333300 0.75003500 1
Se Se8 1 0.33333300 0.66666700 0.24996500 1
Se Se9 1 0.29561800 0.34613600 0.75066700 1
Se Se10 1 0.65386400 0.94948200 0.75066700 1
Se Se11 1 0.05051800 0.70438200 0.75066700 1
Se Se12 1 0.70438200 0.65386400 0.24933300 1
Se Se13 1 0.34613600 0.05051800 0.24933300 1
Se Se14 1 0.94948200 0.29561800 0.24933300 1
| 147 | 147 |
# generated using pymatgen
data_Na(Ti3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84664550
_cell_length_b 9.84664550
_cell_length_c 3.59549800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(Ti3Se4)2
_chemical_formula_sum 'Na1 Ti6 Se8'
_cell_volume 301.90220750
_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 0.00000000 0.00000000 0.50000000 1.0
Ti Ti1 1 0.12832600 0.49201200 0.74978100 1.0
Ti Ti2 1 0.50798800 0.63631400 0.74978100 1.0
Ti Ti3 1 0.36368600 0.87167400 0.74978100 1.0
Ti Ti4 1 0.87167400 0.50798800 0.25021900 1.0
Ti Ti5 1 0.49201200 0.36368600 0.25021900 1.0
Ti Ti6 1 0.63631400 0.12832600 0.25021900 1.0
Se Se7 1 0.66666667 0.33333333 0.75003500 1.0
Se Se8 1 0.33333333 0.66666667 0.24996500 1.0
Se Se9 1 0.29561800 0.34613600 0.75066700 1.0
Se Se10 1 0.65386400 0.94948200 0.75066700 1.0
Se Se11 1 0.05051800 0.70438200 0.75066700 1.0
Se Se12 1 0.70438200 0.65386400 0.24933300 1.0
Se Se13 1 0.34613600 0.05051800 0.24933300 1.0
Se Se14 1 0.94948200 0.29561800 0.24933300 1.0
|
841 | 40,616 |
mp-1183083
| 0.057438 | 0 |
Ac3Y
| 0.057438 |
['Ac', 'Y']
|
# generated using pymatgen
data_Ac3Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75176240
_cell_length_b 6.75176240
_cell_length_c 6.75176240
_cell_angle_alpha 131.76859954
_cell_angle_beta 131.76859954
_cell_angle_gamma 70.59474519
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Y
_chemical_formula_sum 'Ac3 Y1'
_cell_volume 167.74298491
_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
Ac Ac0 1 0.75000000 0.25000000 0.50000000 1
Ac Ac1 1 0.25000000 0.75000000 0.50000000 1
Ac Ac2 1 0.50000000 0.50000000 0.00000000 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
| 139 | 139 |
# generated using pymatgen
data_Ac3Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51727800
_cell_length_b 5.51727800
_cell_length_c 11.02109200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Y
_chemical_formula_sum 'Ac6 Y2'
_cell_volume 335.48597012
_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
Ac Ac0 1 0.50000000 0.00000000 0.75000000 1.0
Ac Ac1 1 0.00000000 0.50000000 0.75000000 1.0
Ac Ac2 1 0.50000000 0.50000000 0.00000000 1.0
Ac Ac3 1 0.00000000 0.50000000 0.25000000 1.0
Ac Ac4 1 0.50000000 0.00000000 0.25000000 1.0
Ac Ac5 1 0.00000000 0.00000000 0.50000000 1.0
Y Y6 1 0.00000000 0.00000000 0.00000000 1.0
Y Y7 1 0.50000000 0.50000000 0.50000000 1.0
|
842 | 14,053 |
mp-1095370
| -0.530847 | 0 |
BiPdSe
| 0 |
['Bi', 'Pd', 'Se']
|
# generated using pymatgen
data_BiPdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53689600
_cell_length_b 6.53689600
_cell_length_c 6.53689600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiPdSe
_chemical_formula_sum 'Bi4 Pd4 Se4'
_cell_volume 279.32816387
_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
Bi Bi0 1 0.12583000 0.62583000 0.87417000 1
Bi Bi1 1 0.62583000 0.87417000 0.12583000 1
Bi Bi2 1 0.87417000 0.12583000 0.62583000 1
Bi Bi3 1 0.37417000 0.37417000 0.37417000 1
Pd Pd4 1 0.49008100 0.99008100 0.50991900 1
Pd Pd5 1 0.99008100 0.50991900 0.49008100 1
Pd Pd6 1 0.50991900 0.49008100 0.99008100 1
Pd Pd7 1 0.00991900 0.00991900 0.00991900 1
Se Se8 1 0.87811500 0.37811500 0.12188500 1
Se Se9 1 0.37811500 0.12188500 0.87811500 1
Se Se10 1 0.12188500 0.87811500 0.37811500 1
Se Se11 1 0.62188500 0.62188500 0.62188500 1
| 198 | 198 |
# generated using pymatgen
data_BiPdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53689600
_cell_length_b 6.53689600
_cell_length_c 6.53689600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiPdSe
_chemical_formula_sum 'Bi4 Pd4 Se4'
_cell_volume 279.32816387
_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
Bi Bi0 1 0.12583000 0.62583000 0.87417000 1.0
Bi Bi1 1 0.62583000 0.87417000 0.12583000 1.0
Bi Bi2 1 0.87417000 0.12583000 0.62583000 1.0
Bi Bi3 1 0.37417000 0.37417000 0.37417000 1.0
Pd Pd4 1 0.49008100 0.99008100 0.50991900 1.0
Pd Pd5 1 0.99008100 0.50991900 0.49008100 1.0
Pd Pd6 1 0.50991900 0.49008100 0.99008100 1.0
Pd Pd7 1 0.00991900 0.00991900 0.00991900 1.0
Se Se8 1 0.87811500 0.37811500 0.12188500 1.0
Se Se9 1 0.37811500 0.12188500 0.87811500 1.0
Se Se10 1 0.12188500 0.87811500 0.37811500 1.0
Se Se11 1 0.62188500 0.62188500 0.62188500 1.0
|
843 | 35,384 |
mp-570863
| -0.136587 | 0 |
CrCoPt2
| 0.034141 |
['Co', 'Cr', 'Pt']
|
# generated using pymatgen
data_CrCoPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81692400
_cell_length_b 3.81692400
_cell_length_c 3.75551000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCoPt2
_chemical_formula_sum 'Cr1 Co1 Pt2'
_cell_volume 54.71368277
_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
Co Co1 1 0.50000000 0.50000000 0.00000000 1
Pt Pt2 1 0.50000000 0.00000000 0.50000000 1
Pt Pt3 1 0.00000000 0.50000000 0.50000000 1
| 123 | 123 |
# generated using pymatgen
data_CrCoPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81692400
_cell_length_b 3.81692400
_cell_length_c 3.75551000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCoPt2
_chemical_formula_sum 'Cr1 Co1 Pt2'
_cell_volume 54.71368277
_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 1.0
Co Co1 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt2 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt3 1 0.50000000 0.00000000 0.50000000 1.0
|
844 | 3,388 |
mp-5682
| -0.827619 | 0 |
Th(SiNi)2
| 0 |
['Ni', 'Si', 'Th']
|
# generated using pymatgen
data_Th(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57488343
_cell_length_b 5.57488343
_cell_length_c 5.57488343
_cell_angle_alpha 137.20164561
_cell_angle_beta 137.20164561
_cell_angle_gamma 62.12794243
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(SiNi)2
_chemical_formula_sum 'Th1 Si2 Ni2'
_cell_volume 79.03179967
_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
Th Th0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.62908200 0.62908200 0.00000000 1
Si Si2 1 0.37091800 0.37091800 0.00000000 1
Ni Ni3 1 0.25000000 0.75000000 0.50000000 1
Ni Ni4 1 0.75000000 0.25000000 0.50000000 1
| 139 | 139 |
# generated using pymatgen
data_Th(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06814200
_cell_length_b 4.06814200
_cell_length_c 9.55079800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(SiNi)2
_chemical_formula_sum 'Th2 Si4 Ni4'
_cell_volume 158.06359921
_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
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.87091800 1.0
Si Si3 1 0.00000000 0.00000000 0.62908200 1.0
Si Si4 1 0.00000000 0.00000000 0.37091800 1.0
Si Si5 1 0.50000000 0.50000000 0.12908200 1.0
Ni Ni6 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni7 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni8 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni9 1 0.00000000 0.50000000 0.25000000 1.0
|
845 | 42,038 |
mp-1094322
| 0.06162 | 0 |
MgTi5
| 0.065039 |
['Mg', 'Ti']
|
# generated using pymatgen
data_MgTi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95874583
_cell_length_b 2.95874583
_cell_length_c 14.32339500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999614
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTi5
_chemical_formula_sum 'Mg1 Ti5'
_cell_volume 108.59052536
_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 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.33333300 0.66666700 0.82059800 1
Ti Ti2 1 0.00000000 0.00000000 0.66374800 1
Ti Ti3 1 0.33333300 0.66666700 0.50000000 1
Ti Ti4 1 0.00000000 0.00000000 0.33625200 1
Ti Ti5 1 0.33333300 0.66666700 0.17940200 1
| 187 | 187 |
# generated using pymatgen
data_MgTi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95874583
_cell_length_b 2.95874583
_cell_length_c 14.32339500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTi5
_chemical_formula_sum 'Mg1 Ti5'
_cell_volume 108.59052133
_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 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.33333333 0.66666667 0.82059800 1.0
Ti Ti2 1 0.00000000 0.00000000 0.66374800 1.0
Ti Ti3 1 0.33333333 0.66666667 0.50000000 1.0
Ti Ti4 1 0.00000000 0.00000000 0.33625200 1.0
Ti Ti5 1 0.33333333 0.66666667 0.17940200 1.0
|
846 | 11,574 |
mp-1106351
| -0.334965 | 0 |
Nd(As3Os)4
| 0 |
['As', 'Nd', 'Os']
|
# generated using pymatgen
data_Nd(As3Os)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49385638
_cell_length_b 7.49385638
_cell_length_c 7.49385638
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(As3Os)4
_chemical_formula_sum 'Nd1 As12 Os4'
_cell_volume 323.96210073
_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
As As1 1 0.34667900 0.19753700 0.85085800 1
As As2 1 0.65332100 0.80246300 0.14914200 1
As As3 1 0.65332100 0.50417900 0.85085800 1
As As4 1 0.34667900 0.49582100 0.14914200 1
As As5 1 0.19753700 0.85085800 0.34667900 1
As As6 1 0.80246300 0.14914200 0.65332100 1
As As7 1 0.50417900 0.85085800 0.65332100 1
As As8 1 0.49582100 0.14914200 0.34667900 1
As As9 1 0.85085800 0.34667900 0.19753700 1
As As10 1 0.14914200 0.65332100 0.80246300 1
As As11 1 0.85085800 0.65332100 0.50417900 1
As As12 1 0.14914200 0.34667900 0.49582100 1
Os Os13 1 0.00000000 0.00000000 0.50000000 1
Os Os14 1 0.50000000 0.00000000 0.00000000 1
Os Os15 1 0.00000000 0.50000000 0.00000000 1
Os Os16 1 0.50000000 0.50000000 0.50000000 1
| 204 | 204 |
# generated using pymatgen
data_Nd(As3Os)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65316000
_cell_length_b 8.65316000
_cell_length_c 8.65316000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(As3Os)4
_chemical_formula_sum 'Nd2 As24 Os8'
_cell_volume 647.92420078
_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
As As2 1 0.50000000 0.84667900 0.35085800 1.0
As As3 1 0.00000000 0.65332100 0.14914200 1.0
As As4 1 0.50000000 0.15332100 0.35085800 1.0
As As5 1 0.00000000 0.34667900 0.14914200 1.0
As As6 1 0.84667900 0.35085800 0.50000000 1.0
As As7 1 0.65332100 0.14914200 0.00000000 1.0
As As8 1 0.15332100 0.35085800 0.50000000 1.0
As As9 1 0.34667900 0.14914200 0.00000000 1.0
As As10 1 0.35085800 0.50000000 0.84667900 1.0
As As11 1 0.14914200 0.00000000 0.65332100 1.0
As As12 1 0.35085800 0.50000000 0.15332100 1.0
As As13 1 0.14914200 0.00000000 0.34667900 1.0
As As14 1 0.00000000 0.34667900 0.85085800 1.0
As As15 1 0.50000000 0.15332100 0.64914200 1.0
As As16 1 0.00000000 0.65332100 0.85085800 1.0
As As17 1 0.50000000 0.84667900 0.64914200 1.0
As As18 1 0.34667900 0.85085800 0.00000000 1.0
As As19 1 0.15332100 0.64914200 0.50000000 1.0
As As20 1 0.65332100 0.85085800 0.00000000 1.0
As As21 1 0.84667900 0.64914200 0.50000000 1.0
As As22 1 0.85085800 0.00000000 0.34667900 1.0
As As23 1 0.64914200 0.50000000 0.15332100 1.0
As As24 1 0.85085800 0.00000000 0.65332100 1.0
As As25 1 0.64914200 0.50000000 0.84667900 1.0
Os Os26 1 0.25000000 0.75000000 0.25000000 1.0
Os Os27 1 0.25000000 0.25000000 0.75000000 1.0
Os Os28 1 0.75000000 0.25000000 0.25000000 1.0
Os Os29 1 0.25000000 0.25000000 0.25000000 1.0
Os Os30 1 0.75000000 0.25000000 0.75000000 1.0
Os Os31 1 0.75000000 0.75000000 0.25000000 1.0
Os Os32 1 0.25000000 0.75000000 0.75000000 1.0
Os Os33 1 0.75000000 0.75000000 0.75000000 1.0
|
847 | 13,923 |
mp-862925
| -0.816578 | 0 |
PmInPt2
| 0 |
['In', 'Pm', 'Pt']
|
# generated using pymatgen
data_PmInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89481234
_cell_length_b 4.89481234
_cell_length_c 4.89481234
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmInPt2
_chemical_formula_sum 'Pm1 In1 Pt2'
_cell_volume 82.92646289
_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 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.75000000 0.75000000 0.75000000 1
Pt Pt3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 |
# generated using pymatgen
data_PmInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92231000
_cell_length_b 6.92231000
_cell_length_c 6.92231000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmInPt2
_chemical_formula_sum 'Pm4 In4 Pt8'
_cell_volume 331.70585104
_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 0.50000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.00000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt11 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt13 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.25000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.75000000 1.0
|
848 | 3,973 |
mp-8954
| -1.133138 | 0 |
TaSe2
| 0 |
['Se', 'Ta']
|
# generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.59547675
_cell_length_b 12.35322555
_cell_length_c 3.47549016
_cell_angle_alpha 85.96963334
_cell_angle_beta 78.05350047
_cell_angle_gamma 15.97686619
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSe2
_chemical_formula_sum 'Ta1 Se2'
_cell_volume 127.90931308
_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 0.08153400 0.91846600 0.08153400 1
Se Se1 1 0.81681400 0.32034800 0.67965200 1
Se Se2 1 0.67965200 0.18318600 0.81681400 1
| 42 | 42 |
# generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47424200
_cell_length_b 6.02044600
_cell_length_c 24.46095600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSe2
_chemical_formula_sum 'Ta4 Se8'
_cell_volume 511.63725174
_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 0.91846600 0.00000000 1.0
Ta Ta1 1 0.00000000 0.41846600 0.50000000 1.0
Ta Ta2 1 0.50000000 0.41846600 0.00000000 1.0
Ta Ta3 1 0.50000000 0.91846600 0.50000000 1.0
Se Se4 1 0.50000000 0.75176700 0.06858100 1.0
Se Se5 1 0.00000000 0.75176700 0.43141900 1.0
Se Se6 1 0.50000000 0.25176700 0.56858100 1.0
Se Se7 1 0.00000000 0.25176700 0.93141900 1.0
Se Se8 1 0.00000000 0.25176700 0.06858100 1.0
Se Se9 1 0.50000000 0.25176700 0.43141900 1.0
Se Se10 1 0.00000000 0.75176700 0.56858100 1.0
Se Se11 1 0.50000000 0.75176700 0.93141900 1.0
|
849 | 18,320 |
mp-30493
| -0.444146 | 0 |
ZnCdPt2
| 0 |
['Zn', 'Cd', 'Pt']
|
# generated using pymatgen
data_ZnCdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95412800
_cell_length_b 2.95412800
_cell_length_c 7.38740800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCdPt2
_chemical_formula_sum 'Zn1 Cd1 Pt2'
_cell_volume 64.46896580
_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 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.00000000 0.00000000 0.50000000 1
Pt Pt2 1 0.50000000 0.50000000 0.22470500 1
Pt Pt3 1 0.50000000 0.50000000 0.77529500 1
| 123 | 123 |
# generated using pymatgen
data_ZnCdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95412800
_cell_length_b 2.95412800
_cell_length_c 7.38740800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCdPt2
_chemical_formula_sum 'Zn1 Cd1 Pt2'
_cell_volume 64.46896580
_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 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt2 1 0.50000000 0.50000000 0.22470500 1.0
Pt Pt3 1 0.50000000 0.50000000 0.77529500 1.0
|
850 | 10,450 |
mp-865426
| -0.367167 | 0 |
YbNdAg2
| 0 |
['Yb', 'Nd', 'Ag']
|
# generated using pymatgen
data_YbNdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24899082
_cell_length_b 5.24899082
_cell_length_c 5.24899082
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbNdAg2
_chemical_formula_sum 'Yb1 Nd1 Ag2'
_cell_volume 102.26156639
_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
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 |
# generated using pymatgen
data_YbNdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42319401
_cell_length_b 7.42319401
_cell_length_c 7.42319401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbNdAg2
_chemical_formula_sum 'Yb4 Nd4 Ag8'
_cell_volume 409.04626661
_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
Nd Nd4 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd5 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd6 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd7 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.75000000 1.0
|
851 | 3,040 |
mp-1080768
| -0.911438 | 0 |
LuSnPd
| 0 |
['Lu', 'Pd', 'Sn']
|
# generated using pymatgen
data_LuSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61818771
_cell_length_b 7.61818771
_cell_length_c 3.79249800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999745
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuSnPd
_chemical_formula_sum 'Lu3 Sn3 Pd3'
_cell_volume 190.61599551
_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
Lu Lu0 1 0.40061700 0.40061700 0.50000000 1
Lu Lu1 1 0.59938300 0.00000000 0.50000000 1
Lu Lu2 1 0.00000000 0.59938300 0.50000000 1
Sn Sn3 1 0.73518100 0.73518100 0.00000000 1
Sn Sn4 1 0.26481900 0.00000000 0.00000000 1
Sn Sn5 1 0.00000000 0.26481900 0.00000000 1
Pd Pd6 1 0.66666700 0.33333300 0.00000000 1
Pd Pd7 1 0.33333300 0.66666700 0.00000000 1
Pd Pd8 1 0.00000000 0.00000000 0.50000000 1
| 189 | 189 |
# generated using pymatgen
data_LuSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61818771
_cell_length_b 7.61818771
_cell_length_c 3.79249800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuSnPd
_chemical_formula_sum 'Lu3 Sn3 Pd3'
_cell_volume 190.61599079
_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
Lu Lu0 1 0.40061700 0.40061700 0.50000000 1.0
Lu Lu1 1 0.59938300 0.00000000 0.50000000 1.0
Lu Lu2 1 0.00000000 0.59938300 0.50000000 1.0
Sn Sn3 1 0.73518100 0.73518100 0.00000000 1.0
Sn Sn4 1 0.26481900 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.26481900 0.00000000 1.0
Pd Pd6 1 0.66666667 0.33333333 0.00000000 1.0
Pd Pd7 1 0.33333333 0.66666667 0.00000000 1.0
Pd Pd8 1 0.00000000 0.00000000 0.50000000 1.0
|
852 | 34,129 |
mp-1187373
| 0.031908 | 0 |
TbPr3
| 0.031908 |
['Pr', 'Tb']
|
# generated using pymatgen
data_TbPr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37972224
_cell_length_b 7.37972224
_cell_length_c 6.05717100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000214
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbPr3
_chemical_formula_sum 'Tb2 Pr6'
_cell_volume 285.68042852
_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 0.33333300 0.66666700 0.75000000 1
Tb Tb1 1 0.66666700 0.33333300 0.25000000 1
Pr Pr2 1 0.16775500 0.33550900 0.25000000 1
Pr Pr3 1 0.66449100 0.83224500 0.25000000 1
Pr Pr4 1 0.16775500 0.83224500 0.25000000 1
Pr Pr5 1 0.83224500 0.66449100 0.75000000 1
Pr Pr6 1 0.33550900 0.16775500 0.75000000 1
Pr Pr7 1 0.83224500 0.16775500 0.75000000 1
| 194 | 194 |
# generated using pymatgen
data_TbPr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37972224
_cell_length_b 7.37972224
_cell_length_c 6.05717100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbPr3
_chemical_formula_sum 'Tb2 Pr6'
_cell_volume 285.68043480
_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 0.33333333 0.66666667 0.75000000 1.0
Tb Tb1 1 0.66666667 0.33333333 0.25000000 1.0
Pr Pr2 1 0.16775450 0.33550900 0.25000000 1.0
Pr Pr3 1 0.66449100 0.83224550 0.25000000 1.0
Pr Pr4 1 0.16775450 0.83224550 0.25000000 1.0
Pr Pr5 1 0.83224550 0.66449100 0.75000000 1.0
Pr Pr6 1 0.33550900 0.16775450 0.75000000 1.0
Pr Pr7 1 0.83224550 0.16775450 0.75000000 1.0
|
853 | 35,959 |
mp-85
| 0.036811 | 0 |
In
| 0.036811 |
['In']
|
# generated using pymatgen
data_In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39132231
_cell_length_b 3.39132231
_cell_length_c 3.39132231
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In
_chemical_formula_sum In1
_cell_volume 27.57986916
_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
In In0 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79605401
_cell_length_b 4.79605401
_cell_length_c 4.79605401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In
_chemical_formula_sum In4
_cell_volume 110.31947700
_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
In In0 1 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.00000000 0.50000000 0.50000000 1.0
In In2 1 0.50000000 0.00000000 0.50000000 1.0
In In3 1 0.50000000 0.50000000 0.00000000 1.0
|
854 | 6,517 |
mp-1070356
| -0.967251 | 0.7245 |
Rb2Te2Pd
| 0 |
['Pd', 'Rb', 'Te']
|
# generated using pymatgen
data_Rb2Te2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09971642
_cell_length_b 7.09971642
_cell_length_c 7.09971642
_cell_angle_alpha 146.21329471
_cell_angle_beta 109.66100231
_cell_angle_gamma 80.35355795
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Te2Pd
_chemical_formula_sum 'Rb2 Te2 Pd1'
_cell_volume 183.06777584
_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 0.69700300 0.19700300 0.50000000 1
Rb Rb1 1 0.30299700 0.80299700 0.50000000 1
Te Te2 1 0.21158000 0.50000000 0.71158000 1
Te Te3 1 0.78842000 0.50000000 0.28842000 1
Pd Pd4 1 0.00000000 0.00000000 0.00000000 1
| 71 | 71 |
# generated using pymatgen
data_Rb2Te2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12623000
_cell_length_b 8.17883400
_cell_length_c 10.84918400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Te2Pd
_chemical_formula_sum 'Rb4 Te4 Pd2'
_cell_volume 366.13555137
_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
Rb Rb0 1 0.50000000 0.00000000 0.30299700 1.0
Rb Rb1 1 0.50000000 0.00000000 0.69700300 1.0
Rb Rb2 1 0.00000000 0.50000000 0.80299700 1.0
Rb Rb3 1 0.00000000 0.50000000 0.19700300 1.0
Te Te4 1 0.00000000 0.28842000 0.50000000 1.0
Te Te5 1 0.00000000 0.71158000 0.50000000 1.0
Te Te6 1 0.50000000 0.78842000 0.00000000 1.0
Te Te7 1 0.50000000 0.21158000 0.00000000 1.0
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd9 1 0.50000000 0.50000000 0.50000000 1.0
|
855 | 33,616 |
mp-1186140
| -0.357794 | 0 |
NaInPd2
| 0.029241 |
['In', 'Na', 'Pd']
|
# generated using pymatgen
data_NaInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65173449
_cell_length_b 4.65173449
_cell_length_c 4.65173449
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaInPd2
_chemical_formula_sum 'Na1 In1 Pd2'
_cell_volume 71.17537371
_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 0.75000100 0.75000100 0.75000100 1
In In1 1 0.25000000 0.25000000 0.25000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 |
# generated using pymatgen
data_NaInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57854600
_cell_length_b 6.57854600
_cell_length_c 6.57854600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaInPd2
_chemical_formula_sum 'Na4 In4 Pd8'
_cell_volume 284.70149539
_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
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.50000000 1.0
Na Na2 1 0.50000000 0.00000000 0.50000000 1.0
Na Na3 1 0.50000000 0.50000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.50000000 1.0
In In5 1 0.00000000 0.50000000 0.00000000 1.0
In In6 1 0.50000000 0.00000000 0.00000000 1.0
In In7 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd8 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd9 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd11 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd13 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd14 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd15 1 0.75000000 0.75000000 0.75000000 1.0
|
856 | 13,544 |
mp-1079260
| -0.745936 | 0.6561 |
InSe
| 0 |
['In', 'Se']
|
# generated using pymatgen
data_InSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09647352
_cell_length_b 4.09647352
_cell_length_c 18.34344800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999231
_symmetry_Int_Tables_number 1
_chemical_formula_structural InSe
_chemical_formula_sum 'In4 Se4'
_cell_volume 266.58268807
_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
In In0 1 0.33333300 0.66666700 0.57725000 1
In In1 1 0.33333300 0.66666700 0.42275000 1
In In2 1 0.66666700 0.33333300 0.92286900 1
In In3 1 0.66666700 0.33333300 0.07713100 1
Se Se4 1 0.00000000 0.00000000 0.85370400 1
Se Se5 1 0.00000000 0.00000000 0.14629600 1
Se Se6 1 0.66666700 0.33333300 0.64634900 1
Se Se7 1 0.66666700 0.33333300 0.35365100 1
| 187 | 187 |
# generated using pymatgen
data_InSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09647352
_cell_length_b 4.09647352
_cell_length_c 18.34344800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InSe
_chemical_formula_sum 'In4 Se4'
_cell_volume 266.58266692
_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
In In0 1 0.33333333 0.66666667 0.57725000 1.0
In In1 1 0.33333333 0.66666667 0.42275000 1.0
In In2 1 0.66666667 0.33333333 0.92286900 1.0
In In3 1 0.66666667 0.33333333 0.07713100 1.0
Se Se4 1 0.00000000 0.00000000 0.85370400 1.0
Se Se5 1 0.00000000 0.00000000 0.14629600 1.0
Se Se6 1 0.66666667 0.33333333 0.64634900 1.0
Se Se7 1 0.66666667 0.33333333 0.35365100 1.0
|
857 | 22,026 |
mp-1079988
| -0.638466 | 0 |
La2Al2Ge
| 0.002869 |
['Al', 'Ge', 'La']
|
# generated using pymatgen
data_La2Al2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.73876166
_cell_length_b 13.73876166
_cell_length_c 4.59587500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 162.69416336
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Al2Ge
_chemical_formula_sum 'La4 Al4 Ge2'
_cell_volume 258.05345280
_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
La La0 1 0.20355700 0.79644300 0.75000000 1
La La1 1 0.79644300 0.20355700 0.25000000 1
La La2 1 0.57549400 0.42450600 0.75000000 1
La La3 1 0.42450600 0.57549400 0.25000000 1
Al Al4 1 0.88141800 0.11858200 0.75000000 1
Al Al5 1 0.11858200 0.88141800 0.25000000 1
Al Al6 1 0.97640100 0.02359900 0.75000000 1
Al Al7 1 0.02359900 0.97640100 0.25000000 1
Ge Ge8 1 0.32591200 0.67408800 0.75000000 1
Ge Ge9 1 0.67408800 0.32591200 0.25000000 1
| 63 | 63 |
# generated using pymatgen
data_La2Al2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13395200
_cell_length_b 27.16476999
_cell_length_c 4.59587500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Al2Ge
_chemical_formula_sum 'La8 Al8 Ge4'
_cell_volume 516.10690523
_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 0.00000000 0.79644300 0.75000000 1.0
La La1 1 0.50000000 0.70355700 0.25000000 1.0
La La2 1 0.50000000 0.92450600 0.75000000 1.0
La La3 1 0.00000000 0.57549400 0.25000000 1.0
La La4 1 0.50000000 0.29644300 0.75000000 1.0
La La5 1 0.00000000 0.20355700 0.25000000 1.0
La La6 1 0.00000000 0.42450600 0.75000000 1.0
La La7 1 0.50000000 0.07549400 0.25000000 1.0
Al Al8 1 0.50000000 0.61858200 0.75000000 1.0
Al Al9 1 0.00000000 0.88141800 0.25000000 1.0
Al Al10 1 0.50000000 0.52359900 0.75000000 1.0
Al Al11 1 0.00000000 0.97640100 0.25000000 1.0
Al Al12 1 0.00000000 0.11858200 0.75000000 1.0
Al Al13 1 0.50000000 0.38141800 0.25000000 1.0
Al Al14 1 0.00000000 0.02359900 0.75000000 1.0
Al Al15 1 0.50000000 0.47640100 0.25000000 1.0
Ge Ge16 1 0.00000000 0.67408800 0.75000000 1.0
Ge Ge17 1 0.50000000 0.82591200 0.25000000 1.0
Ge Ge18 1 0.50000000 0.17408800 0.75000000 1.0
Ge Ge19 1 0.00000000 0.32591200 0.25000000 1.0
|
858 | 30,564 |
mp-1106279
| -0.746197 | 2.348 |
BiI3
| 0.02019 |
['Bi', 'I']
|
# generated using pymatgen
data_BiI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.27631200
_cell_length_b 8.03166700
_cell_length_c 9.12818286
_cell_angle_alpha 65.74395405
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiI3
_chemical_formula_sum 'Bi4 I12'
_cell_volume 887.41821240
_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
Bi Bi0 1 0.33189600 0.41478200 0.02612100 1
Bi Bi1 1 0.83189600 0.08521800 0.97387900 1
Bi Bi2 1 0.66810400 0.58521800 0.97387900 1
Bi Bi3 1 0.16810400 0.91478200 0.02612100 1
I I4 1 0.52939500 0.28442500 0.21992500 1
I I5 1 0.02939500 0.21557500 0.78007500 1
I I6 1 0.47060500 0.71557500 0.78007500 1
I I7 1 0.97060500 0.78442500 0.21992500 1
I I8 1 0.34542500 0.17376600 0.83222400 1
I I9 1 0.84542500 0.32623400 0.16777600 1
I I10 1 0.65457500 0.82623400 0.16777600 1
I I11 1 0.15457500 0.67376600 0.83222400 1
I I12 1 0.21036400 0.09154900 0.26716200 1
I I13 1 0.71036400 0.40845100 0.73283800 1
I I14 1 0.78963600 0.90845100 0.73283800 1
I I15 1 0.28963600 0.59154900 0.26716200 1
| 14 | 14 |
# generated using pymatgen
data_BiI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03166700
_cell_length_b 13.27631200
_cell_length_c 9.12818286
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.25604595
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiI3
_chemical_formula_sum 'Bi4 I12'
_cell_volume 887.41821229
_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
Bi Bi0 1 0.58521800 0.33189600 0.02612100 1.0
Bi Bi1 1 0.91478200 0.83189600 0.97387900 1.0
Bi Bi2 1 0.41478200 0.66810400 0.97387900 1.0
Bi Bi3 1 0.08521800 0.16810400 0.02612100 1.0
I I4 1 0.71557500 0.52939500 0.21992500 1.0
I I5 1 0.78442500 0.02939500 0.78007500 1.0
I I6 1 0.28442500 0.47060500 0.78007500 1.0
I I7 1 0.21557500 0.97060500 0.21992500 1.0
I I8 1 0.82623400 0.34542500 0.83222400 1.0
I I9 1 0.67376600 0.84542500 0.16777600 1.0
I I10 1 0.17376600 0.65457500 0.16777600 1.0
I I11 1 0.32623400 0.15457500 0.83222400 1.0
I I12 1 0.90845100 0.21036400 0.26716200 1.0
I I13 1 0.59154900 0.71036400 0.73283800 1.0
I I14 1 0.09154900 0.78963600 0.73283800 1.0
I I15 1 0.40845100 0.28963600 0.26716200 1.0
|
859 | 18,758 |
mp-22717
| -0.613734 | 0 |
CaIn2Pd
| 0 |
['Ca', 'In', 'Pd']
|
# generated using pymatgen
data_CaIn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70682265
_cell_length_b 5.70682265
_cell_length_c 7.92415000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.43714288
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaIn2Pd
_chemical_formula_sum 'Ca2 In4 Pd2'
_cell_volume 187.39382821
_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 0.93453200 0.06546800 0.75000000 1
Ca Ca1 1 0.06546800 0.93453200 0.25000000 1
In In2 1 0.64463000 0.35537000 0.94681500 1
In In3 1 0.35537000 0.64463000 0.05318500 1
In In4 1 0.35537000 0.64463000 0.44681500 1
In In5 1 0.64463000 0.35537000 0.55318500 1
Pd Pd6 1 0.21795700 0.78204300 0.75000000 1
Pd Pd7 1 0.78204300 0.21795700 0.25000000 1
| 63 | 63 |
# generated using pymatgen
data_CaIn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51121800
_cell_length_b 10.48428401
_cell_length_c 7.92415000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaIn2Pd
_chemical_formula_sum 'Ca4 In8 Pd4'
_cell_volume 374.78765698
_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
Ca Ca0 1 0.00000000 0.06546800 0.25000000 1.0
Ca Ca1 1 0.50000000 0.43453200 0.75000000 1.0
Ca Ca2 1 0.50000000 0.56546800 0.25000000 1.0
Ca Ca3 1 0.00000000 0.93453200 0.75000000 1.0
In In4 1 0.00000000 0.35537000 0.44681500 1.0
In In5 1 0.50000000 0.14463000 0.55318500 1.0
In In6 1 0.50000000 0.14463000 0.94681500 1.0
In In7 1 0.00000000 0.35537000 0.05318500 1.0
In In8 1 0.50000000 0.85537000 0.44681500 1.0
In In9 1 0.00000000 0.64463000 0.55318500 1.0
In In10 1 0.00000000 0.64463000 0.94681500 1.0
In In11 1 0.50000000 0.85537000 0.05318500 1.0
Pd Pd12 1 0.50000000 0.28204300 0.25000000 1.0
Pd Pd13 1 0.00000000 0.21795700 0.75000000 1.0
Pd Pd14 1 0.00000000 0.78204300 0.25000000 1.0
Pd Pd15 1 0.50000000 0.71795700 0.75000000 1.0
|
860 | 24,689 |
mp-1217942
| -0.686258 | 0 |
TaNbTe4
| 0.007046 |
['Nb', 'Ta', 'Te']
|
# generated using pymatgen
data_TaNbTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35455193
_cell_length_b 9.91943388
_cell_length_c 7.79135802
_cell_angle_alpha 69.65768170
_cell_angle_beta 76.52001498
_cell_angle_gamma 100.70486490
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNbTe4
_chemical_formula_sum 'Ta3 Nb3 Te12'
_cell_volume 495.59028956
_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
Ta Ta0 1 0.32614600 0.28876800 0.98611100 1
Ta Ta1 1 0.99963100 0.99948300 0.00015000 1
Ta Ta2 1 0.50000400 0.99967600 0.00012700 1
Nb Nb3 1 0.17403800 0.71208600 0.01365500 1
Nb Nb4 1 0.67417100 0.71201200 0.01364000 1
Nb Nb5 1 0.82575400 0.28741200 0.98632900 1
Te Te6 1 0.81603800 0.98811800 0.72105800 1
Te Te7 1 0.31603900 0.98766200 0.72096000 1
Te Te8 1 0.18440000 0.01367200 0.27881000 1
Te Te9 1 0.68391900 0.01160500 0.27932800 1
Te Te10 1 0.64853200 0.30683400 0.70526900 1
Te Te11 1 0.15009500 0.30657600 0.70535100 1
Te Te12 1 0.35057200 0.69391400 0.29506400 1
Te Te13 1 0.85088400 0.69378000 0.29524900 1
Te Te14 1 0.45525500 0.61672200 0.79542500 1
Te Te15 1 0.95525300 0.61685600 0.79592500 1
Te Te16 1 0.54429000 0.38238000 0.20391700 1
Te Te17 1 0.04497800 0.38244400 0.20363300 1
| 1 | 1 |
# generated using pymatgen
data_TaNbTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35455193
_cell_length_b 7.79135802
_cell_length_c 10.26483937
_cell_angle_alpha 64.96936393
_cell_angle_beta 69.11859974
_cell_angle_gamma 76.52001498
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNbTe4
_chemical_formula_sum 'Ta3 Nb3 Te12'
_cell_volume 495.59028907
_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
Ta Ta0 1 0.32614600 0.27487900 0.71123200 1.0
Ta Ta1 1 0.99963100 0.99963300 0.00051700 1.0
Ta Ta2 1 0.50000400 0.99980300 0.00032400 1.0
Nb Nb3 1 0.17403800 0.72574100 0.28791400 1.0
Nb Nb4 1 0.67417100 0.72565200 0.28798800 1.0
Nb Nb5 1 0.82575400 0.27374100 0.71258800 1.0
Te Te6 1 0.81603800 0.70917600 0.01188200 1.0
Te Te7 1 0.31603900 0.70862200 0.01233800 1.0
Te Te8 1 0.18440000 0.29248200 0.98632800 1.0
Te Te9 1 0.68391900 0.29093300 0.98839500 1.0
Te Te10 1 0.64853200 0.01210300 0.69316600 1.0
Te Te11 1 0.15009500 0.01192700 0.69342400 1.0
Te Te12 1 0.35057200 0.98897800 0.30608600 1.0
Te Te13 1 0.85088400 0.98902900 0.30622000 1.0
Te Te14 1 0.45525500 0.41214700 0.38327800 1.0
Te Te15 1 0.95525300 0.41278100 0.38314400 1.0
Te Te16 1 0.54429000 0.58629700 0.61762000 1.0
Te Te17 1 0.04497800 0.58607700 0.61755600 1.0
|
861 | 5,352 |
mp-3822
| -2.70039 | 4.4424 |
SrCO3
| 0 |
['Sr', 'C', 'O']
|
# generated using pymatgen
data_SrCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16318600
_cell_length_b 6.13691100
_cell_length_c 8.51126900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCO3
_chemical_formula_sum 'Sr4 C4 O12'
_cell_volume 269.68817983
_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 0.25000000 0.25612600 0.41613400 1
Sr Sr1 1 0.75000000 0.74387400 0.58386600 1
Sr Sr2 1 0.25000000 0.75612600 0.08386600 1
Sr Sr3 1 0.75000000 0.24387400 0.91613400 1
C C4 1 0.25000000 0.41718300 0.75821900 1
C C5 1 0.75000000 0.58281700 0.24178100 1
C C6 1 0.25000000 0.91718300 0.74178100 1
C C7 1 0.75000000 0.08281700 0.25821900 1
O O8 1 0.03195500 0.91598400 0.81856600 1
O O9 1 0.53195500 0.08401600 0.18143400 1
O O10 1 0.46804500 0.41598400 0.68143400 1
O O11 1 0.96804500 0.58401600 0.31856600 1
O O12 1 0.75000000 0.09144400 0.41062700 1
O O13 1 0.25000000 0.90855600 0.58937300 1
O O14 1 0.75000000 0.59144400 0.08937300 1
O O15 1 0.25000000 0.40855600 0.91062700 1
O O16 1 0.96804500 0.08401600 0.18143400 1
O O17 1 0.46804500 0.91598400 0.81856600 1
O O18 1 0.53195500 0.58401600 0.31856600 1
O O19 1 0.03195500 0.41598400 0.68143400 1
| 62 | 62 |
# generated using pymatgen
data_SrCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16318600
_cell_length_b 6.13691100
_cell_length_c 8.51126900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCO3
_chemical_formula_sum 'Sr4 C4 O12'
_cell_volume 269.68817983
_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 0.25000000 0.75612600 0.91613400 1.0
Sr Sr1 1 0.75000000 0.24387400 0.08386600 1.0
Sr Sr2 1 0.25000000 0.25612600 0.58386600 1.0
Sr Sr3 1 0.75000000 0.74387400 0.41613400 1.0
C C4 1 0.25000000 0.91718300 0.25821900 1.0
C C5 1 0.75000000 0.08281700 0.74178100 1.0
C C6 1 0.25000000 0.41718300 0.24178100 1.0
C C7 1 0.75000000 0.58281700 0.75821900 1.0
O O8 1 0.46804500 0.41598400 0.31856600 1.0
O O9 1 0.96804500 0.58401600 0.68143400 1.0
O O10 1 0.03195500 0.91598400 0.18143400 1.0
O O11 1 0.53195500 0.08401600 0.81856600 1.0
O O12 1 0.75000000 0.59144400 0.91062700 1.0
O O13 1 0.25000000 0.40855600 0.08937300 1.0
O O14 1 0.75000000 0.09144400 0.58937300 1.0
O O15 1 0.25000000 0.90855600 0.41062700 1.0
O O16 1 0.53195500 0.58401600 0.68143400 1.0
O O17 1 0.03195500 0.41598400 0.31856600 1.0
O O18 1 0.96804500 0.08401600 0.81856600 1.0
O O19 1 0.46804500 0.91598400 0.18143400 1.0
|
862 | 14,330 |
mp-30650
| -0.136787 | 0 |
Mg2Ga
| 0 |
['Mg', 'Ga']
|
# generated using pymatgen
data_Mg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77751066
_cell_length_b 7.77751066
_cell_length_c 7.00749900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000561
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ga
_chemical_formula_sum 'Mg12 Ga6'
_cell_volume 367.09196751
_cell_formula_units_Z 6
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 0.27802400 0.00000000 0.00000000 1
Mg Mg1 1 0.72197600 0.72197600 0.50000000 1
Mg Mg2 1 0.00000000 0.27802400 0.50000000 1
Mg Mg3 1 0.00000000 0.27802400 0.00000000 1
Mg Mg4 1 0.72197600 0.72197600 0.00000000 1
Mg Mg5 1 0.27802400 0.00000000 0.50000000 1
Mg Mg6 1 0.62817500 0.02161500 0.25000000 1
Mg Mg7 1 0.39344100 0.37182500 0.25000000 1
Mg Mg8 1 0.97838500 0.60655900 0.25000000 1
Mg Mg9 1 0.60655900 0.97838500 0.75000000 1
Mg Mg10 1 0.37182500 0.39344100 0.75000000 1
Mg Mg11 1 0.02161500 0.62817500 0.75000000 1
Ga Ga12 1 0.00000000 0.00000000 0.25000000 1
Ga Ga13 1 0.00000000 0.00000000 0.75000000 1
Ga Ga14 1 0.33333300 0.66666700 0.03353600 1
Ga Ga15 1 0.33333300 0.66666700 0.46646400 1
Ga Ga16 1 0.66666700 0.33333300 0.96646400 1
Ga Ga17 1 0.66666700 0.33333300 0.53353600 1
| 190 | 190 |
# generated using pymatgen
data_Mg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77751066
_cell_length_b 7.77751066
_cell_length_c 7.00749900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ga
_chemical_formula_sum 'Mg12 Ga6'
_cell_volume 367.09198829
_cell_formula_units_Z 6
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 0.27802400 0.00000000 0.00000000 1.0
Mg Mg1 1 0.72197600 0.72197600 0.50000000 1.0
Mg Mg2 1 0.00000000 0.27802400 0.50000000 1.0
Mg Mg3 1 0.00000000 0.27802400 0.00000000 1.0
Mg Mg4 1 0.72197600 0.72197600 0.00000000 1.0
Mg Mg5 1 0.27802400 0.00000000 0.50000000 1.0
Mg Mg6 1 0.62817500 0.02161500 0.25000000 1.0
Mg Mg7 1 0.39344000 0.37182500 0.25000000 1.0
Mg Mg8 1 0.97838500 0.60656000 0.25000000 1.0
Mg Mg9 1 0.60656000 0.97838500 0.75000000 1.0
Mg Mg10 1 0.37182500 0.39344000 0.75000000 1.0
Mg Mg11 1 0.02161500 0.62817500 0.75000000 1.0
Ga Ga12 1 0.00000000 0.00000000 0.25000000 1.0
Ga Ga13 1 0.00000000 0.00000000 0.75000000 1.0
Ga Ga14 1 0.33333333 0.66666667 0.03353600 1.0
Ga Ga15 1 0.33333333 0.66666667 0.46646400 1.0
Ga Ga16 1 0.66666667 0.33333333 0.96646400 1.0
Ga Ga17 1 0.66666667 0.33333333 0.53353600 1.0
|
863 | 1,758 |
mp-1975
| -2.002031 | 0.306 |
TmN
| 0 |
['Tm', 'N']
|
# generated using pymatgen
data_TmN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40285522
_cell_length_b 3.40285522
_cell_length_c 3.40285522
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmN
_chemical_formula_sum 'Tm1 N1'
_cell_volume 27.86220072
_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 0.50000000 0.50000000 0.50000000 1
N N1 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_TmN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81236400
_cell_length_b 4.81236400
_cell_length_c 4.81236400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmN
_chemical_formula_sum 'Tm4 N4'
_cell_volume 111.44880308
_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
Tm Tm0 1 0.00000000 0.50000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm3 1 0.50000000 0.00000000 0.00000000 1.0
N N4 1 0.00000000 0.00000000 0.00000000 1.0
N N5 1 0.00000000 0.50000000 0.50000000 1.0
N N6 1 0.50000000 0.00000000 0.50000000 1.0
N N7 1 0.50000000 0.50000000 0.00000000 1.0
|
864 | 10,533 |
mp-1078693
| -1.956167 | 0.2897 |
BaCdSbF
| 0 |
['Ba', 'Cd', 'F', 'Sb']
|
# generated using pymatgen
data_BaCdSbF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66269000
_cell_length_b 4.66269000
_cell_length_c 9.87284700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCdSbF
_chemical_formula_sum 'Ba2 Cd2 Sb2 F2'
_cell_volume 214.64238793
_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 0.00000000 0.50000000 0.64218500 1
Ba Ba1 1 0.50000000 0.00000000 0.35781500 1
Cd Cd2 1 0.50000000 0.50000000 0.00000000 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
Sb Sb4 1 0.00000000 0.50000000 0.18711000 1
Sb Sb5 1 0.50000000 0.00000000 0.81289000 1
F F6 1 0.50000000 0.50000000 0.50000000 1
F F7 1 0.00000000 0.00000000 0.50000000 1
| 129 | 129 |
# generated using pymatgen
data_BaCdSbF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66269000
_cell_length_b 4.66269000
_cell_length_c 9.87284700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCdSbF
_chemical_formula_sum 'Ba2 Cd2 Sb2 F2'
_cell_volume 214.64238793
_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 0.00000000 0.50000000 0.64218500 1.0
Ba Ba1 1 0.50000000 0.00000000 0.35781500 1.0
Cd Cd2 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb4 1 0.00000000 0.50000000 0.18711000 1.0
Sb Sb5 1 0.50000000 0.00000000 0.81289000 1.0
F F6 1 0.50000000 0.50000000 0.50000000 1.0
F F7 1 0.00000000 0.00000000 0.50000000 1.0
|
865 | 28,227 |
mp-1222938
| -1.118907 | 0 |
LaCePt2
| 0.014741 |
['Ce', 'La', 'Pt']
|
# generated using pymatgen
data_LaCePt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94493826
_cell_length_b 5.94493826
_cell_length_c 4.49493800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.73237651
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCePt2
_chemical_formula_sum 'La1 Ce1 Pt2'
_cell_volume 98.38850459
_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
La La0 1 0.86257600 0.13742400 0.50000000 1
Ce Ce1 1 0.13308700 0.86691300 0.00000000 1
Pt Pt2 1 0.40893900 0.59106100 0.00000000 1
Pt Pt3 1 0.59539900 0.40460100 0.50000000 1
| 38 | 38 |
# generated using pymatgen
data_LaCePt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89721000
_cell_length_b 11.23302799
_cell_length_c 4.49493800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCePt2
_chemical_formula_sum 'La2 Ce2 Pt4'
_cell_volume 196.77700893
_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
La La0 1 0.50000000 0.63742400 0.50000000 1.0
La La1 1 0.00000000 0.13742400 0.50000000 1.0
Ce Ce2 1 0.00000000 0.86691300 0.00000000 1.0
Ce Ce3 1 0.50000000 0.36691300 0.00000000 1.0
Pt Pt4 1 0.00000000 0.59106100 0.00000000 1.0
Pt Pt5 1 0.50000000 0.90460100 0.50000000 1.0
Pt Pt6 1 0.50000000 0.09106100 0.00000000 1.0
Pt Pt7 1 0.00000000 0.40460100 0.50000000 1.0
|
866 | 9,758 |
mp-19985
| -0.560671 | 1.4562 |
TlIn(PSe3)2
| 0 |
['In', 'P', 'Se', 'Tl']
|
# generated using pymatgen
data_TlIn(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60561700
_cell_length_b 8.12034636
_cell_length_c 12.40746630
_cell_angle_alpha 102.34000304
_cell_angle_beta 93.42531453
_cell_angle_gamma 111.73381447
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlIn(PSe3)2
_chemical_formula_sum 'Tl2 In2 P4 Se12'
_cell_volume 596.82680822
_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 0.16950700 0.82468900 0.53692400 1
Tl Tl1 1 0.83049300 0.17531100 0.46307600 1
In In2 1 0.70812400 0.42996000 0.90853700 1
In In3 1 0.29187600 0.57004000 0.09146300 1
P P4 1 0.07926500 0.17006100 0.79502100 1
P P5 1 0.92073500 0.82993900 0.20497900 1
P P6 1 0.19854900 0.44217800 0.74597400 1
P P7 1 0.80145100 0.55782200 0.25402600 1
Se Se8 1 0.63283200 0.90363000 0.18459300 1
Se Se9 1 0.36716800 0.09637000 0.81540700 1
Se Se10 1 0.67173400 0.58868400 0.40918200 1
Se Se11 1 0.32826600 0.41131600 0.59081800 1
Se Se12 1 0.04409900 0.76909300 0.04000600 1
Se Se13 1 0.95590100 0.23090700 0.95999400 1
Se Se14 1 0.53928000 0.35758800 0.10999400 1
Se Se15 1 0.46072000 0.64241200 0.89000600 1
Se Se16 1 0.18075200 0.03595200 0.33281000 1
Se Se17 1 0.81924800 0.96404800 0.66719000 1
Se Se18 1 0.09470000 0.48927500 0.27299200 1
Se Se19 1 0.90530000 0.51072500 0.72700800 1
| 2 | 2 |
# generated using pymatgen
data_TlIn(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60561700
_cell_length_b 8.12034636
_cell_length_c 12.40746630
_cell_angle_alpha 102.34000304
_cell_angle_beta 93.42531453
_cell_angle_gamma 111.73381447
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlIn(PSe3)2
_chemical_formula_sum 'Tl2 In2 P4 Se12'
_cell_volume 596.82680852
_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 0.16950700 0.82468900 0.53692400 1.0
Tl Tl1 1 0.83049300 0.17531100 0.46307600 1.0
In In2 1 0.70812400 0.42996000 0.90853700 1.0
In In3 1 0.29187600 0.57004000 0.09146300 1.0
P P4 1 0.07926500 0.17006100 0.79502100 1.0
P P5 1 0.92073500 0.82993900 0.20497900 1.0
P P6 1 0.19854900 0.44217800 0.74597400 1.0
P P7 1 0.80145100 0.55782200 0.25402600 1.0
Se Se8 1 0.63283200 0.90363000 0.18459300 1.0
Se Se9 1 0.36716800 0.09637000 0.81540700 1.0
Se Se10 1 0.67173400 0.58868400 0.40918200 1.0
Se Se11 1 0.32826600 0.41131600 0.59081800 1.0
Se Se12 1 0.04409900 0.76909300 0.04000600 1.0
Se Se13 1 0.95590100 0.23090700 0.95999400 1.0
Se Se14 1 0.53928000 0.35758800 0.10999400 1.0
Se Se15 1 0.46072000 0.64241200 0.89000600 1.0
Se Se16 1 0.18075200 0.03595200 0.33281000 1.0
Se Se17 1 0.81924800 0.96404800 0.66719000 1.0
Se Se18 1 0.09470000 0.48927500 0.27299200 1.0
Se Se19 1 0.90530000 0.51072500 0.72700800 1.0
|
867 | 17,101 |
mp-1181033
| -0.622062 | 0 |
HoB2Ru
| 0 |
['B', 'Ho', 'Ru']
|
# generated using pymatgen
data_HoB2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30583900
_cell_length_b 5.90114200
_cell_length_c 6.34561500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoB2Ru
_chemical_formula_sum 'Ho4 B8 Ru4'
_cell_volume 198.68443790
_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 0.25000000 0.51071800 0.83676700 1
Ho Ho1 1 0.25000000 0.01071800 0.66323300 1
Ho Ho2 1 0.75000000 0.48928200 0.16323300 1
Ho Ho3 1 0.75000000 0.98928200 0.33676700 1
B B4 1 0.08369100 0.86857200 0.03807500 1
B B5 1 0.41630900 0.36857200 0.46192500 1
B B6 1 0.58369100 0.13142800 0.96192500 1
B B7 1 0.91630900 0.63142800 0.53807500 1
B B8 1 0.91630900 0.13142800 0.96192500 1
B B9 1 0.58369100 0.63142800 0.53807500 1
B B10 1 0.41630900 0.86857200 0.03807500 1
B B11 1 0.08369100 0.36857200 0.46192500 1
Ru Ru12 1 0.25000000 0.68104200 0.31861200 1
Ru Ru13 1 0.25000000 0.18104200 0.18138800 1
Ru Ru14 1 0.75000000 0.31895800 0.68138800 1
Ru Ru15 1 0.75000000 0.81895800 0.81861200 1
| 62 | 62 |
# generated using pymatgen
data_HoB2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30583900
_cell_length_b 5.90114200
_cell_length_c 6.34561500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoB2Ru
_chemical_formula_sum 'Ho4 B8 Ru4'
_cell_volume 198.68443790
_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 0.25000000 0.51071800 0.16323300 1.0
Ho Ho1 1 0.25000000 0.01071800 0.33676700 1.0
Ho Ho2 1 0.75000000 0.48928200 0.83676700 1.0
Ho Ho3 1 0.75000000 0.98928200 0.66323300 1.0
B B4 1 0.08369100 0.86857200 0.96192500 1.0
B B5 1 0.41630900 0.36857200 0.53807500 1.0
B B6 1 0.58369100 0.13142800 0.03807500 1.0
B B7 1 0.91630900 0.63142800 0.46192500 1.0
B B8 1 0.91630900 0.13142800 0.03807500 1.0
B B9 1 0.58369100 0.63142800 0.46192500 1.0
B B10 1 0.41630900 0.86857200 0.96192500 1.0
B B11 1 0.08369100 0.36857200 0.53807500 1.0
Ru Ru12 1 0.25000000 0.68104200 0.68138800 1.0
Ru Ru13 1 0.25000000 0.18104200 0.81861200 1.0
Ru Ru14 1 0.75000000 0.31895800 0.31861200 1.0
Ru Ru15 1 0.75000000 0.81895800 0.18138800 1.0
|
868 | 39,118 |
mp-1176519
| -2.44385 | 1.6625 |
LiVO2
| 0.049931 |
['Li', 'O', 'V']
|
# generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95341413
_cell_length_b 10.51042819
_cell_length_c 5.16268449
_cell_angle_alpha 75.81315835
_cell_angle_beta 89.97684821
_cell_angle_gamma 81.93786104
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVO2
_chemical_formula_sum 'Li4 V4 O8'
_cell_volume 153.73867494
_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 0.38029900 0.24021300 0.04801300 1
Li Li1 1 0.88037200 0.24004200 0.54697300 1
Li Li2 1 0.63090300 0.74016500 0.96368100 1
Li Li3 1 0.13091600 0.74012500 0.46381200 1
V V4 1 0.24962900 0.49965300 0.91660700 1
V V5 1 0.00023500 0.99962100 0.33321500 1
V V6 1 0.74963700 0.49964100 0.41662800 1
V V7 1 0.50025200 0.99968900 0.83329300 1
O O8 1 0.05662200 0.88716900 0.72745300 1
O O9 1 0.55675100 0.88700400 0.22756100 1
O O10 1 0.80561200 0.38697800 0.13466200 1
O O11 1 0.30553900 0.38713800 0.63464900 1
O O12 1 0.44282500 0.11416900 0.43854800 1
O O13 1 0.94287500 0.11418600 0.93866500 1
O O14 1 0.19277200 0.61417400 0.19705300 1
O O15 1 0.69274200 0.61427200 0.69716800 1
| 186 | 186 |
# generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96339054
_cell_length_b 2.96339054
_cell_length_c 10.08285084
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVO2
_chemical_formula_sum 'Li2 V2 O4'
_cell_volume 76.68170364
_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 0.33333333 0.66666667 0.75987250 1.0
Li Li1 1 0.66666667 0.33333333 0.25987250 1.0
V V2 1 0.33333333 0.66666667 0.50035300 1.0
V V3 1 0.66666667 0.33333333 0.00035300 1.0
O O4 1 0.33333333 0.66666667 0.11291350 1.0
O O5 1 0.66666667 0.33333333 0.61291350 1.0
O O6 1 0.00000000 0.00000000 0.88582250 1.0
O O7 1 0.00000000 0.00000000 0.38582250 1.0
|
869 | 20,414 |
mp-759764
| -2.484499 | 1.7426 |
W(OF)2
| 0.000224 |
['F', 'O', 'W']
|
# generated using pymatgen
data_W(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88852900
_cell_length_b 6.60865800
_cell_length_c 7.72072200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural W(OF)2
_chemical_formula_sum 'W2 O4 F4'
_cell_volume 198.40679188
_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
W W0 1 0.96187100 0.00000000 0.97773800 1
W W1 1 0.03812900 0.00000000 0.47773800 1
O O2 1 0.49177700 0.00000000 0.96829500 1
O O3 1 0.00288200 0.00000000 0.71614200 1
O O4 1 0.50822300 0.00000000 0.46829500 1
O O5 1 0.99711800 0.00000000 0.21614200 1
F F6 1 0.00410600 0.28440600 0.95747300 1
F F7 1 0.00410600 0.71559400 0.95747300 1
F F8 1 0.99589400 0.28440600 0.45747300 1
F F9 1 0.99589400 0.71559400 0.45747300 1
| 26 | 26 |
# generated using pymatgen
data_W(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88852900
_cell_length_b 6.60865800
_cell_length_c 7.72072200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural W(OF)2
_chemical_formula_sum 'W2 O4 F4'
_cell_volume 198.40679188
_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
W W0 1 0.96187100 0.00000000 0.02226200 1.0
W W1 1 0.03812900 0.00000000 0.52226200 1.0
O O2 1 0.49177700 0.00000000 0.03170500 1.0
O O3 1 0.00288200 0.00000000 0.28385800 1.0
O O4 1 0.50822300 0.00000000 0.53170500 1.0
O O5 1 0.99711800 0.00000000 0.78385800 1.0
F F6 1 0.00410600 0.28440600 0.04252700 1.0
F F7 1 0.00410600 0.71559400 0.04252700 1.0
F F8 1 0.99589400 0.28440600 0.54252700 1.0
F F9 1 0.99589400 0.71559400 0.54252700 1.0
|
870 | 17,650 |
mp-1207160
| -1.747992 | 0 |
Rb2SbCl6
| 0 |
['Cl', 'Rb', 'Sb']
|
# generated using pymatgen
data_Rb2SbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41354225
_cell_length_b 7.41354225
_cell_length_c 7.41354225
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2SbCl6
_chemical_formula_sum 'Rb2 Sb1 Cl6'
_cell_volume 288.11263449
_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 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.75787100 0.24212900 0.24212900 1
Cl Cl4 1 0.24212900 0.75787100 0.75787100 1
Cl Cl5 1 0.24212900 0.75787100 0.24212900 1
Cl Cl6 1 0.75787100 0.24212900 0.75787100 1
Cl Cl7 1 0.24212900 0.24212900 0.75787100 1
Cl Cl8 1 0.75787100 0.75787100 0.24212900 1
| 225 | 225 |
# generated using pymatgen
data_Rb2SbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.48433200
_cell_length_b 10.48433200
_cell_length_c 10.48433200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2SbCl6
_chemical_formula_sum 'Rb8 Sb4 Cl24'
_cell_volume 1152.45053638
_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
Rb Rb0 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.25000000 1.0
Sb Sb8 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb9 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb10 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.00000000 0.24212900 0.00000000 1.0
Cl Cl13 1 0.00000000 0.75787100 0.00000000 1.0
Cl Cl14 1 0.00000000 0.50000000 0.74212900 1.0
Cl Cl15 1 0.00000000 0.50000000 0.25787100 1.0
Cl Cl16 1 0.74212900 0.50000000 0.00000000 1.0
Cl Cl17 1 0.75787100 0.00000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74212900 0.50000000 1.0
Cl Cl19 1 0.00000000 0.25787100 0.50000000 1.0
Cl Cl20 1 0.00000000 0.00000000 0.24212900 1.0
Cl Cl21 1 0.00000000 0.00000000 0.75787100 1.0
Cl Cl22 1 0.74212900 0.00000000 0.50000000 1.0
Cl Cl23 1 0.75787100 0.50000000 0.50000000 1.0
Cl Cl24 1 0.50000000 0.24212900 0.50000000 1.0
Cl Cl25 1 0.50000000 0.75787100 0.50000000 1.0
Cl Cl26 1 0.50000000 0.50000000 0.24212900 1.0
Cl Cl27 1 0.50000000 0.50000000 0.75787100 1.0
Cl Cl28 1 0.24212900 0.50000000 0.50000000 1.0
Cl Cl29 1 0.25787100 0.00000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74212900 0.00000000 1.0
Cl Cl31 1 0.50000000 0.25787100 0.00000000 1.0
Cl Cl32 1 0.50000000 0.00000000 0.74212900 1.0
Cl Cl33 1 0.50000000 0.00000000 0.25787100 1.0
Cl Cl34 1 0.24212900 0.00000000 0.00000000 1.0
Cl Cl35 1 0.25787100 0.50000000 0.00000000 1.0
|
871 | 2,206 |
mp-1220866
| -0.480885 | 0 |
NaSn2Pd3
| 0 |
['Na', 'Pd', 'Sn']
|
# generated using pymatgen
data_NaSn2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81748046
_cell_length_b 5.81748046
_cell_length_c 4.32890900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000526
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSn2Pd3
_chemical_formula_sum 'Na1 Sn2 Pd3'
_cell_volume 126.87584039
_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 0.00000000 0.00000000 0.17095500 1
Sn Sn1 1 0.33333300 0.66666700 0.50047000 1
Sn Sn2 1 0.66666700 0.33333300 0.50047000 1
Pd Pd3 1 0.50000000 0.00000000 0.99936700 1
Pd Pd4 1 0.50000000 0.50000000 0.99936700 1
Pd Pd5 1 0.00000000 0.50000000 0.99936700 1
| 183 | 183 |
# generated using pymatgen
data_NaSn2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81748046
_cell_length_b 5.81748046
_cell_length_c 4.32890900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSn2Pd3
_chemical_formula_sum 'Na1 Sn2 Pd3'
_cell_volume 126.87584701
_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 0.00000000 0.00000000 0.17095500 1.0
Sn Sn1 1 0.33333333 0.66666667 0.50047000 1.0
Sn Sn2 1 0.66666667 0.33333333 0.50047000 1.0
Pd Pd3 1 0.50000000 0.00000000 0.99936700 1.0
Pd Pd4 1 0.50000000 0.50000000 0.99936700 1.0
Pd Pd5 1 0.00000000 0.50000000 0.99936700 1.0
|
872 | 28,449 |
mp-862379
| -0.243528 | 0 |
Sc2TcAg
| 0.014367 |
['Sc', 'Tc', 'Ag']
|
# generated using pymatgen
data_Sc2TcAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70118529
_cell_length_b 4.70118529
_cell_length_c 4.70118529
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2TcAg
_chemical_formula_sum 'Sc2 Tc1 Ag1'
_cell_volume 73.46950412
_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 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Tc Tc2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 |
# generated using pymatgen
data_Sc2TcAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64848000
_cell_length_b 6.64848000
_cell_length_c 6.64848000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2TcAg
_chemical_formula_sum 'Sc8 Tc4 Ag4'
_cell_volume 293.87801600
_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
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Tc Tc8 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc9 1 0.00000000 0.50000000 0.50000000 1.0
Tc Tc10 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc11 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
|
873 | 34,622 |
mp-1184708
| -0.895299 | 1.5269 |
GeBr2
| 0.032695 |
['Br', 'Ge']
|
# generated using pymatgen
data_GeBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75479400
_cell_length_b 6.75479400
_cell_length_c 4.13004800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeBr2
_chemical_formula_sum 'Ge2 Br4'
_cell_volume 188.44269950
_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
Ge Ge0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.50000000 0.50000000 0.50000000 1
Br Br2 1 0.29750200 0.29750200 0.00000000 1
Br Br3 1 0.70249800 0.70249800 0.00000000 1
Br Br4 1 0.20249800 0.79750200 0.50000000 1
Br Br5 1 0.79750200 0.20249800 0.50000000 1
| 136 | 136 |
# generated using pymatgen
data_GeBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75479400
_cell_length_b 6.75479400
_cell_length_c 4.13004800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeBr2
_chemical_formula_sum 'Ge2 Br4'
_cell_volume 188.44269950
_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
Ge Ge0 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge1 1 0.50000000 0.50000000 0.50000000 1.0
Br Br2 1 0.29750200 0.29750200 0.00000000 1.0
Br Br3 1 0.70249800 0.70249800 0.00000000 1.0
Br Br4 1 0.79750200 0.20249800 0.50000000 1.0
Br Br5 1 0.20249800 0.79750200 0.50000000 1.0
|
874 | 15,312 |
mp-31447
| -0.417283 | 0 |
TbAgPb
| 0 |
['Ag', 'Pb', 'Tb']
|
# generated using pymatgen
data_TbAgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83676940
_cell_length_b 4.83676940
_cell_length_c 7.54055500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999180
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAgPb
_chemical_formula_sum 'Tb2 Ag2 Pb2'
_cell_volume 152.77234473
_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 0.00000000 0.00000000 0.00339700 1
Tb Tb1 1 0.00000000 0.00000000 0.50339700 1
Ag Ag2 1 0.66666700 0.33333300 0.31828800 1
Ag Ag3 1 0.33333300 0.66666700 0.81828800 1
Pb Pb4 1 0.33333300 0.66666700 0.22351500 1
Pb Pb5 1 0.66666700 0.33333300 0.72351500 1
| 186 | 186 |
# generated using pymatgen
data_TbAgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83676940
_cell_length_b 4.83676940
_cell_length_c 7.54055500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAgPb
_chemical_formula_sum 'Tb2 Ag2 Pb2'
_cell_volume 152.77233208
_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 0.00000000 0.00000000 0.00339700 1.0
Tb Tb1 1 0.00000000 0.00000000 0.50339700 1.0
Ag Ag2 1 0.66666667 0.33333333 0.31828800 1.0
Ag Ag3 1 0.33333333 0.66666667 0.81828800 1.0
Pb Pb4 1 0.33333333 0.66666667 0.22351500 1.0
Pb Pb5 1 0.66666667 0.33333333 0.72351500 1.0
|
875 | 399 |
mp-865438
| -0.595421 | 0 |
LuTlRh2
| 0 |
['Lu', 'Rh', 'Tl']
|
# generated using pymatgen
data_LuTlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69202260
_cell_length_b 4.69202260
_cell_length_c 4.69202260
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuTlRh2
_chemical_formula_sum 'Lu1 Tl1 Rh2'
_cell_volume 73.04076092
_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
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 |
# generated using pymatgen
data_LuTlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63552200
_cell_length_b 6.63552200
_cell_length_c 6.63552200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuTlRh2
_chemical_formula_sum 'Lu4 Tl4 Rh8'
_cell_volume 292.16304313
_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 0.00000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu2 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu3 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl4 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl5 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl6 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.75000000 1.0
|
876 | 27,028 |
mp-1080508
| -0.955973 | 0 |
La(GePt)2
| 0.012101 |
['Ge', 'La', 'Pt']
|
# generated using pymatgen
data_La(GePt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42720443
_cell_length_b 4.43811100
_cell_length_c 10.11557593
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.01525738
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(GePt)2
_chemical_formula_sum 'La2 Ge4 Pt4'
_cell_volume 198.75512476
_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
La La0 1 0.75077413 0.75262134 0.25287377 1
La La1 1 0.24922587 0.25262134 0.74712623 1
Ge Ge2 1 0.75667021 0.76198561 0.86934159 1
Ge Ge3 1 0.24332979 0.26198561 0.13065841 1
Ge Ge4 1 0.25176741 0.74405368 0.49940209 1
Ge Ge5 1 0.74823259 0.24405368 0.50059791 1
Pt Pt6 1 0.75137264 0.74403384 0.62330427 1
Pt Pt7 1 0.24862736 0.24403384 0.37669573 1
Pt Pt8 1 0.25790032 0.76330553 0.00108203 1
Pt Pt9 1 0.74209968 0.26330553 0.99891797 1
| 31 | 31 |
# generated using pymatgen
data_La(GePt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42720443
_cell_length_b 4.43811100
_cell_length_c 10.11557593
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(GePt)2
_chemical_formula_sum 'La2 Ge4 Pt4'
_cell_volume 198.75513176
_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
La La0 1 0.50000000 0.75262134 0.74712623 1.0
La La1 1 0.00000000 0.25262134 0.25287377 1.0
Ge Ge2 1 0.50000000 0.76198561 0.13065841 1.0
Ge Ge3 1 0.00000000 0.26198561 0.86934159 1.0
Ge Ge4 1 0.00000000 0.74405368 0.50059791 1.0
Ge Ge5 1 0.50000000 0.24405368 0.49940209 1.0
Pt Pt6 1 0.50000000 0.74403384 0.37669573 1.0
Pt Pt7 1 0.00000000 0.24403384 0.62330427 1.0
Pt Pt8 1 0.00000000 0.76330553 0.99891797 1.0
Pt Pt9 1 0.50000000 0.26330553 0.00108203 1.0
|
877 | 31,452 |
mp-781081
| -2.691685 | 3.1159 |
VOF3
| 0.022392 |
['F', 'O', 'V']
|
# generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40026800
_cell_length_b 5.52082100
_cell_length_c 5.58380628
_cell_angle_alpha 60.90652385
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF3
_chemical_formula_sum 'V2 O2 F6'
_cell_volume 145.47054858
_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 0.05153000 0.27594600 0.70524500 1
V V1 1 0.55153000 0.72405400 0.29475500 1
O O2 1 0.21997300 0.49214900 0.43927200 1
O O3 1 0.71997300 0.50785100 0.56072800 1
F F4 1 0.89686400 0.06015500 0.60090600 1
F F5 1 0.27899500 0.01875400 0.90434600 1
F F6 1 0.39686400 0.93984500 0.39909400 1
F F7 1 0.55263900 0.57512100 0.07785400 1
F F8 1 0.05263900 0.42487900 0.92214600 1
F F9 1 0.77899500 0.98124600 0.09565400 1
| 4 | 4 |
# generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52082100
_cell_length_b 5.40026800
_cell_length_c 5.58380628
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.09347615
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF3
_chemical_formula_sum 'V2 O2 F6'
_cell_volume 145.47054859
_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 0.72405400 0.94847000 0.70524500 1.0
V V1 1 0.27594600 0.44847000 0.29475500 1.0
O O2 1 0.50785100 0.78002700 0.43927200 1.0
O O3 1 0.49214900 0.28002700 0.56072800 1.0
F F4 1 0.93984500 0.10313600 0.60090600 1.0
F F5 1 0.98124600 0.72100500 0.90434600 1.0
F F6 1 0.06015500 0.60313600 0.39909400 1.0
F F7 1 0.42487900 0.44736100 0.07785400 1.0
F F8 1 0.57512100 0.94736100 0.92214600 1.0
F F9 1 0.01875400 0.22100500 0.09565400 1.0
|
878 | 27,100 |
mp-1184973
| -0.465839 | 0.6976 |
Li2TlSb
| 0.012155 |
['Li', 'Sb', 'Tl']
|
# generated using pymatgen
data_Li2TlSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00473916
_cell_length_b 5.00473916
_cell_length_c 5.00473916
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TlSb
_chemical_formula_sum 'Li2 Tl1 Sb1'
_cell_volume 88.63991800
_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 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 |
# generated using pymatgen
data_Li2TlSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07777000
_cell_length_b 7.07777000
_cell_length_c 7.07777000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TlSb
_chemical_formula_sum 'Li8 Tl4 Sb4'
_cell_volume 354.55967143
_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 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.25000000 0.25000000 0.25000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.00000000 0.00000000 1.0
|
879 | 28,293 |
mp-1522279
| -2.764966 | 1.6524 |
BaCaLaBiO6
| 0.014085 |
['Ba', 'Bi', 'Ca', 'La', 'O']
|
# generated using pymatgen
data_BaCaLaBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08492736
_cell_length_b 6.22193188
_cell_length_c 8.74403788
_cell_angle_alpha 90.48987801
_cell_angle_beta 89.46253627
_cell_angle_gamma 89.85308896
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaLaBiO6
_chemical_formula_sum 'Ba2 Ca2 La2 Bi2 O12'
_cell_volume 331.02148231
_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 0.99251534 0.04227600 0.25060492 1
Ba Ba1 1 0.00748466 0.95772400 0.74939508 1
Ca Ca2 1 0.51101466 0.54700062 0.25276694 1
Ca Ca3 1 0.48898534 0.45299938 0.74723306 1
La La4 1 0.50000000 0.00000000 0.00000000 1
La La5 1 -0.00000000 0.50000000 0.50000000 1
Bi Bi6 1 -0.00000000 0.50000000 0.00000000 1
Bi Bi7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.19022309 0.21788026 0.95095230 1
O O9 1 0.32200105 0.70959993 0.56170518 1
O O10 1 0.80977691 0.78211974 0.04904770 1
O O11 1 0.67799895 0.29040007 0.43829482 1
O O12 1 0.28592142 0.68404456 0.93086196 1
O O13 1 0.21653107 0.19639462 0.54114262 1
O O14 1 0.71407858 0.31595544 0.06913804 1
O O15 1 0.78346893 0.80360538 0.45885738 1
O O16 1 0.42138361 0.93177898 0.26366616 1
O O17 1 0.12632077 0.48370860 0.23353452 1
O O18 1 0.57861639 0.06822102 0.73633384 1
O O19 1 0.87367923 0.51629140 0.76646548 1
| 2 | 2 |
# generated using pymatgen
data_BaCaLaBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08492736
_cell_length_b 6.22193188
_cell_length_c 8.74403788
_cell_angle_alpha 90.48987801
_cell_angle_beta 90.53746373
_cell_angle_gamma 90.14691104
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaLaBiO6
_chemical_formula_sum 'Ba2 Ca2 La2 Bi2 O12'
_cell_volume 331.02148283
_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 0.99251534 0.95772400 0.74939508 1.0
Ba Ba1 1 0.00748466 0.04227600 0.25060492 1.0
Ca Ca2 1 0.51101466 0.45299938 0.74723306 1.0
Ca Ca3 1 0.48898534 0.54700062 0.25276694 1.0
La La4 1 0.50000000 0.00000000 0.00000000 1.0
La La5 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi6 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.19022309 0.78211974 0.04904770 1.0
O O9 1 0.32200105 0.29040007 0.43829482 1.0
O O10 1 0.80977691 0.21788026 0.95095230 1.0
O O11 1 0.67799895 0.70959993 0.56170518 1.0
O O12 1 0.28592142 0.31595544 0.06913804 1.0
O O13 1 0.21653107 0.80360538 0.45885738 1.0
O O14 1 0.71407858 0.68404456 0.93086196 1.0
O O15 1 0.78346893 0.19639462 0.54114262 1.0
O O16 1 0.42138361 0.06822102 0.73633384 1.0
O O17 1 0.12632077 0.51629140 0.76646548 1.0
O O18 1 0.57861639 0.93177898 0.26366616 1.0
O O19 1 0.87367923 0.48370860 0.23353452 1.0
|
880 | 13,373 |
mp-568264
| -0.765643 | 2.1817 |
SiSe2
| 0 |
['Se', 'Si']
|
# generated using pymatgen
data_SiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03824680
_cell_length_b 7.03824680
_cell_length_c 7.03824680
_cell_angle_alpha 130.15280481
_cell_angle_beta 124.09750027
_cell_angle_gamma 78.14525844
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiSe2
_chemical_formula_sum 'Si2 Se4'
_cell_volume 213.85896325
_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
Si Si0 1 0.00000000 0.75000000 0.75000000 1
Si Si1 1 0.00000000 0.25000000 0.25000000 1
Se Se2 1 0.30396100 0.11180600 0.19215500 1
Se Se3 1 0.69603900 0.88819400 0.80784500 1
Se Se4 1 0.08034900 0.38819400 0.69215500 1
Se Se5 1 0.91965100 0.61180600 0.30784500 1
| 72 | 72 |
# generated using pymatgen
data_SiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93196600
_cell_length_b 6.59793600
_cell_length_c 10.92825201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiSe2
_chemical_formula_sum 'Si4 Se8'
_cell_volume 427.71792719
_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 0.00000000 0.00000000 1.0
Si Si1 1 0.75000000 0.00000000 0.00000000 1.0
Si Si2 1 0.75000000 0.50000000 0.50000000 1.0
Si Si3 1 0.25000000 0.50000000 0.50000000 1.0
Se Se4 1 0.00000000 0.69215500 0.61180600 1.0
Se Se5 1 0.50000000 0.80784500 0.88819400 1.0
Se Se6 1 0.00000000 0.19215500 0.88819400 1.0
Se Se7 1 0.50000000 0.30784500 0.61180600 1.0
Se Se8 1 0.50000000 0.19215500 0.11180600 1.0
Se Se9 1 0.00000000 0.30784500 0.38819400 1.0
Se Se10 1 0.50000000 0.69215500 0.38819400 1.0
Se Se11 1 0.00000000 0.80784500 0.11180600 1.0
|
881 | 38,819 |
mp-23548
| -1.005087 | 0 |
AgBiO3
| 0.048822 |
['Ag', 'Bi', 'O']
|
# generated using pymatgen
data_AgBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30321629
_cell_length_b 6.30321629
_cell_length_c 6.30321649
_cell_angle_alpha 54.56053531
_cell_angle_beta 54.56053531
_cell_angle_gamma 54.56053190
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBiO3
_chemical_formula_sum 'Ag2 Bi2 O6'
_cell_volume 154.63007544
_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 0.13161000 0.13161000 0.13161000 1
Ag Ag1 1 0.86839000 0.86839000 0.86839000 1
Bi Bi2 1 0.34199200 0.34199200 0.34199200 1
Bi Bi3 1 0.65800800 0.65800800 0.65800800 1
O O4 1 0.45811400 0.70826500 0.06003300 1
O O5 1 0.54188600 0.29173500 0.93996700 1
O O6 1 0.29173500 0.93996700 0.54188600 1
O O7 1 0.93996700 0.54188600 0.29173500 1
O O8 1 0.06003300 0.45811400 0.70826500 1
O O9 1 0.70826500 0.06003300 0.45811400 1
| 148 | 148 |
# generated using pymatgen
data_AgBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77807622
_cell_length_b 5.77807622
_cell_length_c 16.04419930
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBiO3
_chemical_formula_sum 'Ag6 Bi6 O18'
_cell_volume 463.89021521
_cell_formula_units_Z 6
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 0.66666667 0.33333333 0.20172333 1.0
Ag Ag1 1 0.00000000 0.00000000 0.13161000 1.0
Ag Ag2 1 0.33333333 0.66666667 0.53505667 1.0
Ag Ag3 1 0.66666667 0.33333333 0.46494333 1.0
Ag Ag4 1 0.00000000 0.00000000 0.86839000 1.0
Ag Ag5 1 0.33333333 0.66666667 0.79827667 1.0
Bi Bi6 1 0.33333333 0.66666667 0.32467467 1.0
Bi Bi7 1 0.33333333 0.66666667 0.00865867 1.0
Bi Bi8 1 0.00000000 0.00000000 0.65800800 1.0
Bi Bi9 1 0.00000000 0.00000000 0.34199200 1.0
Bi Bi10 1 0.66666667 0.33333333 0.99134133 1.0
Bi Bi11 1 0.66666667 0.33333333 0.67532533 1.0
O O12 1 0.68210433 0.71597667 0.25786267 1.0
O O13 1 0.98456233 0.61735667 0.07547067 1.0
O O14 1 0.38264333 0.36720567 0.07547067 1.0
O O15 1 0.63279433 0.01543767 0.07547067 1.0
O O16 1 0.03387233 0.31789567 0.25786267 1.0
O O17 1 0.28402333 0.96612767 0.25786267 1.0
O O18 1 0.34877100 0.04931000 0.59119600 1.0
O O19 1 0.65122900 0.95069000 0.40880400 1.0
O O20 1 0.04931000 0.70053900 0.40880400 1.0
O O21 1 0.29946100 0.34877100 0.40880400 1.0
O O22 1 0.70053900 0.65122900 0.59119600 1.0
O O23 1 0.95069000 0.29946100 0.59119600 1.0
O O24 1 0.01543767 0.38264333 0.92452933 1.0
O O25 1 0.31789567 0.28402333 0.74213733 1.0
O O26 1 0.71597667 0.03387233 0.74213733 1.0
O O27 1 0.96612767 0.68210433 0.74213733 1.0
O O28 1 0.36720567 0.98456233 0.92452933 1.0
O O29 1 0.61735667 0.63279433 0.92452933 1.0
|
882 | 20,877 |
mp-568006
| -0.045819 | 0 |
DyFe5
| 0.000402 |
['Dy', 'Fe']
|
# generated using pymatgen
data_DyFe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00648955
_cell_length_b 5.00648955
_cell_length_c 3.95305900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999401
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyFe5
_chemical_formula_sum 'Dy1 Fe5'
_cell_volume 85.80855362
_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 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1
Fe Fe2 1 0.66666700 0.33333300 0.00000000 1
Fe Fe3 1 0.00000000 0.50000000 0.50000000 1
Fe Fe4 1 0.33333300 0.66666700 0.00000000 1
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1
| 191 | 191 |
# generated using pymatgen
data_DyFe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00648955
_cell_length_b 5.00648955
_cell_length_c 3.95305900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyFe5
_chemical_formula_sum 'Dy1 Fe5'
_cell_volume 85.80854856
_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 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.66666667 0.33333333 0.00000000 1.0
Fe Fe3 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe4 1 0.33333333 0.66666667 0.00000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1.0
|
883 | 4,014 |
mp-1018783
| -0.122693 | 0 |
LiBeB
| 0 |
['Li', 'Be', 'B']
|
# generated using pymatgen
data_LiBeB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00125200
_cell_length_b 3.70561000
_cell_length_c 5.69386775
_cell_angle_alpha 81.37647449
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBeB
_chemical_formula_sum 'Li2 Be2 B2'
_cell_volume 62.60828988
_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 0.75000000 0.77347500 0.34166000 1
Li Li1 1 0.25000000 0.22652500 0.65834000 1
Be Be2 1 0.75000000 0.64741300 0.88792700 1
Be Be3 1 0.25000000 0.35258700 0.11207300 1
B B4 1 0.75000000 0.11810700 0.97363100 1
B B5 1 0.25000000 0.88189300 0.02636900 1
| 11 | 11 |
# generated using pymatgen
data_LiBeB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70561000
_cell_length_b 3.00125200
_cell_length_c 5.69386775
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.62352551
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBeB
_chemical_formula_sum 'Li2 Be2 B2'
_cell_volume 62.60828987
_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 0.77347500 0.75000000 0.65834000 1.0
Li Li1 1 0.22652500 0.25000000 0.34166000 1.0
Be Be2 1 0.64741300 0.75000000 0.11207300 1.0
Be Be3 1 0.35258700 0.25000000 0.88792700 1.0
B B4 1 0.11810700 0.75000000 0.02636900 1.0
B B5 1 0.88189300 0.25000000 0.97363100 1.0
|
884 | 19,692 |
mp-1226653
| -0.583683 | 0 |
CePt2Au3
| 0 |
['Au', 'Ce', 'Pt']
|
# generated using pymatgen
data_CePt2Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47621314
_cell_length_b 5.47621314
_cell_length_c 5.47621314
_cell_angle_alpha 119.93285483
_cell_angle_beta 119.22054174
_cell_angle_gamma 90.73585007
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePt2Au3
_chemical_formula_sum 'Ce1 Pt2 Au3'
_cell_volume 116.85208257
_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 0.00594400 0.00594400 0.00000000 1
Pt Pt1 1 0.12490900 0.37413800 0.75077100 1
Pt Pt2 1 0.62336700 0.37413800 0.24922900 1
Au Au3 1 0.62337900 0.87224900 0.24887000 1
Au Au4 1 0.62337900 0.37450900 0.75113000 1
Au Au5 1 0.24902200 0.74902200 0.50000000 1
| 44 | 44 |
# generated using pymatgen
data_CePt2Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48177000
_cell_length_b 5.54060400
_cell_length_c 7.69464400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePt2Au3
_chemical_formula_sum 'Ce2 Pt4 Au6'
_cell_volume 233.70416545
_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
Ce Ce0 1 0.00000000 0.00000000 0.00594400 1.0
Ce Ce1 1 0.50000000 0.50000000 0.50594400 1.0
Pt Pt2 1 0.50000000 0.25077100 0.87413800 1.0
Pt Pt3 1 0.00000000 0.24922900 0.37413800 1.0
Pt Pt4 1 0.00000000 0.75077100 0.37413800 1.0
Pt Pt5 1 0.50000000 0.74922900 0.87413800 1.0
Au Au6 1 0.24887000 0.00000000 0.62337900 1.0
Au Au7 1 0.25113000 0.50000000 0.12337900 1.0
Au Au8 1 0.00000000 0.50000000 0.74902200 1.0
Au Au9 1 0.74887000 0.50000000 0.12337900 1.0
Au Au10 1 0.75113000 0.00000000 0.62337900 1.0
Au Au11 1 0.50000000 0.00000000 0.24902200 1.0
|
885 | 11,158 |
mp-1208858
| -2.857855 | 1.8842 |
Sr2DyBiO6
| 0 |
['Bi', 'Dy', 'O', 'Sr']
|
# generated using pymatgen
data_Sr2DyBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93815296
_cell_length_b 6.10078800
_cell_length_c 8.48832362
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.94245078
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2DyBiO6
_chemical_formula_sum 'Sr4 Dy2 Bi2 O12'
_cell_volume 307.50984472
_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 0.01263800 0.45322900 0.25210600 1
Sr Sr1 1 0.98736200 0.54677100 0.74789400 1
Sr Sr2 1 0.48736200 0.95322900 0.24789400 1
Sr Sr3 1 0.51263800 0.04677100 0.75210600 1
Dy Dy4 1 0.00000000 0.00000000 0.50000000 1
Dy Dy5 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 0.90742300 0.03548100 0.24322200 1
O O9 1 0.09257700 0.96451900 0.75677800 1
O O10 1 0.59257700 0.53548100 0.25677800 1
O O11 1 0.40742300 0.46451900 0.74322200 1
O O12 1 0.19915100 0.71441600 0.05173400 1
O O13 1 0.80084900 0.28558400 0.94826600 1
O O14 1 0.30084900 0.21441600 0.44826600 1
O O15 1 0.69915100 0.78558400 0.55173400 1
O O16 1 0.28934700 0.20014200 0.04611900 1
O O17 1 0.71065300 0.79985800 0.95388100 1
O O18 1 0.21065300 0.70014200 0.45388100 1
O O19 1 0.78934700 0.29985800 0.54611900 1
| 14 | 14 |
# generated using pymatgen
data_Sr2DyBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93815296
_cell_length_b 6.10078800
_cell_length_c 10.36409930
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.01400960
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2DyBiO6
_chemical_formula_sum 'Sr4 Dy2 Bi2 O12'
_cell_volume 307.50984457
_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 0.23946800 0.45322900 0.25210600 1.0
Sr Sr1 1 0.76053200 0.54677100 0.74789400 1.0
Sr Sr2 1 0.76053200 0.95322900 0.24789400 1.0
Sr Sr3 1 0.23946800 0.04677100 0.75210600 1.0
Dy Dy4 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy5 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 0.33579900 0.03548100 0.24322200 1.0
O O9 1 0.66420100 0.96451900 0.75677800 1.0
O O10 1 0.66420100 0.53548100 0.25677800 1.0
O O11 1 0.33579900 0.46451900 0.74322200 1.0
O O12 1 0.85258300 0.71441600 0.05173400 1.0
O O13 1 0.14741700 0.28558400 0.94826600 1.0
O O14 1 0.14741700 0.21441600 0.44826600 1.0
O O15 1 0.85258300 0.78558400 0.55173400 1.0
O O16 1 0.75677200 0.20014200 0.04611900 1.0
O O17 1 0.24322800 0.79985800 0.95388100 1.0
O O18 1 0.24322800 0.70014200 0.45388100 1.0
O O19 1 0.75677200 0.29985800 0.54611900 1.0
|
886 | 28,928 |
mp-756979
| -1.579044 | 0.6579 |
Rb3ClO
| 0.01516 |
['Cl', 'O', 'Rb']
|
# generated using pymatgen
data_Rb3ClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71887200
_cell_length_b 7.73794900
_cell_length_c 10.95886200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3ClO
_chemical_formula_sum 'Rb12 Cl4 O4'
_cell_volume 654.55351636
_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
Rb Rb0 1 0.07250000 0.47756000 0.25000000 1
Rb Rb1 1 0.20053200 0.20062400 0.53483000 1
Rb Rb2 1 0.20053200 0.20062400 0.96517000 1
Rb Rb3 1 0.29946800 0.70062400 0.96517000 1
Rb Rb4 1 0.29946800 0.70062400 0.53483000 1
Rb Rb5 1 0.42750000 0.97756000 0.25000000 1
Rb Rb6 1 0.57250000 0.02244000 0.75000000 1
Rb Rb7 1 0.70053200 0.29937600 0.03483000 1
Rb Rb8 1 0.70053200 0.29937600 0.46517000 1
Rb Rb9 1 0.79946800 0.79937600 0.03483000 1
Rb Rb10 1 0.79946800 0.79937600 0.46517000 1
Rb Rb11 1 0.92750000 0.52244000 0.75000000 1
Cl Cl12 1 0.99739300 0.03377800 0.25000000 1
Cl Cl13 1 0.50260700 0.53377800 0.25000000 1
Cl Cl14 1 0.49739300 0.46622200 0.75000000 1
Cl Cl15 1 0.00260700 0.96622200 0.75000000 1
O O16 1 0.00000000 0.50000000 0.00000000 1
O O17 1 0.00000000 0.50000000 0.50000000 1
O O18 1 0.50000000 0.00000000 0.00000000 1
O O19 1 0.50000000 0.00000000 0.50000000 1
| 62 | 62 |
# generated using pymatgen
data_Rb3ClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71887200
_cell_length_b 7.73794900
_cell_length_c 10.95886200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3ClO
_chemical_formula_sum 'Rb12 Cl4 O4'
_cell_volume 654.55351636
_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
Rb Rb0 1 0.07250000 0.47756000 0.25000000 1.0
Rb Rb1 1 0.20053200 0.20062400 0.53483000 1.0
Rb Rb2 1 0.20053200 0.20062400 0.96517000 1.0
Rb Rb3 1 0.29946800 0.70062400 0.96517000 1.0
Rb Rb4 1 0.29946800 0.70062400 0.53483000 1.0
Rb Rb5 1 0.42750000 0.97756000 0.25000000 1.0
Rb Rb6 1 0.57250000 0.02244000 0.75000000 1.0
Rb Rb7 1 0.70053200 0.29937600 0.03483000 1.0
Rb Rb8 1 0.70053200 0.29937600 0.46517000 1.0
Rb Rb9 1 0.79946800 0.79937600 0.03483000 1.0
Rb Rb10 1 0.79946800 0.79937600 0.46517000 1.0
Rb Rb11 1 0.92750000 0.52244000 0.75000000 1.0
Cl Cl12 1 0.99739300 0.03377800 0.25000000 1.0
Cl Cl13 1 0.50260700 0.53377800 0.25000000 1.0
Cl Cl14 1 0.49739300 0.46622200 0.75000000 1.0
Cl Cl15 1 0.00260700 0.96622200 0.75000000 1.0
O O16 1 0.00000000 0.50000000 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.50000000 1.0
O O18 1 0.50000000 0.00000000 0.00000000 1.0
O O19 1 0.50000000 0.00000000 0.50000000 1.0
|
887 | 6,087 |
mp-1105394
| -3.104694 | 1.2898 |
Sr2HoMoO6
| 0 |
['Ho', 'Mo', 'O', 'Sr']
|
# generated using pymatgen
data_Sr2HoMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83566644
_cell_length_b 5.88605600
_cell_length_c 8.33335195
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.52104922
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HoMoO6
_chemical_formula_sum 'Sr4 Ho2 Mo2 O12'
_cell_volume 286.23096516
_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 0.49527800 0.53361700 0.25185800 1
Sr Sr1 1 0.99527800 0.96638300 0.75185800 1
Sr Sr2 1 0.50472200 0.46638300 0.74814200 1
Sr Sr3 1 0.00472200 0.03361700 0.24814200 1
Ho Ho4 1 0.00000000 0.50000000 0.50000000 1
Ho Ho5 1 0.50000000 0.00000000 0.00000000 1
Mo Mo6 1 0.50000000 0.00000000 0.50000000 1
Mo Mo7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.23069800 0.80577800 0.46437800 1
O O9 1 0.73069800 0.69422200 0.96437800 1
O O10 1 0.76930200 0.19422200 0.53562200 1
O O11 1 0.26930200 0.30577800 0.03562200 1
O O12 1 0.19903000 0.77840800 0.04303600 1
O O13 1 0.69903000 0.72159200 0.54303600 1
O O14 1 0.80097000 0.22159200 0.95696400 1
O O15 1 0.30097000 0.27840800 0.45696400 1
O O16 1 0.57686500 0.98067100 0.26240600 1
O O17 1 0.07686500 0.51932900 0.76240600 1
O O18 1 0.42313500 0.01932900 0.73759400 1
O O19 1 0.92313500 0.48067100 0.23759400 1
| 14 | 14 |
# generated using pymatgen
data_Sr2HoMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83566644
_cell_length_b 5.88605600
_cell_length_c 10.12991969
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.65273578
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HoMoO6
_chemical_formula_sum 'Sr4 Ho2 Mo2 O12'
_cell_volume 286.23096542
_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 0.75658000 0.53361700 0.25185800 1.0
Sr Sr1 1 0.75658000 0.96638300 0.75185800 1.0
Sr Sr2 1 0.24342000 0.46638300 0.74814200 1.0
Sr Sr3 1 0.24342000 0.03361700 0.24814200 1.0
Ho Ho4 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho5 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo6 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.23368000 0.80577800 0.46437800 1.0
O O9 1 0.23368000 0.69422200 0.96437800 1.0
O O10 1 0.76632000 0.19422200 0.53562200 1.0
O O11 1 0.76632000 0.30577800 0.03562200 1.0
O O12 1 0.84400600 0.77840800 0.04303600 1.0
O O13 1 0.84400600 0.72159200 0.54303600 1.0
O O14 1 0.15599400 0.22159200 0.95696400 1.0
O O15 1 0.15599400 0.27840800 0.45696400 1.0
O O16 1 0.68554100 0.98067100 0.26240600 1.0
O O17 1 0.68554100 0.51932900 0.76240600 1.0
O O18 1 0.31445900 0.01932900 0.73759400 1.0
O O19 1 0.31445900 0.48067100 0.23759400 1.0
|
888 | 14,114 |
mp-1185265
| -0.385154 | 0 |
Li3Sn
| 0 |
['Li', 'Sn']
|
# generated using pymatgen
data_Li3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64941801
_cell_length_b 4.64941801
_cell_length_c 4.64941801
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Sn
_chemical_formula_sum 'Li3 Sn1'
_cell_volume 71.06909440
_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 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_Li3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57527001
_cell_length_b 6.57527001
_cell_length_c 6.57527001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Sn
_chemical_formula_sum 'Li12 Sn4'
_cell_volume 284.27637851
_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 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.00000000 0.50000000 0.00000000 1.0
Li Li3 1 0.75000000 0.75000000 0.25000000 1.0
Li Li4 1 0.75000000 0.75000000 0.75000000 1.0
Li Li5 1 0.00000000 0.00000000 0.50000000 1.0
Li Li6 1 0.25000000 0.25000000 0.25000000 1.0
Li Li7 1 0.25000000 0.25000000 0.75000000 1.0
Li Li8 1 0.50000000 0.50000000 0.50000000 1.0
Li Li9 1 0.25000000 0.75000000 0.75000000 1.0
Li Li10 1 0.25000000 0.75000000 0.25000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 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
|
889 | 14,363 |
mp-541753
| -1.466506 | 0 |
Cs2WBr6
| 0 |
['Cs', 'W', 'Br']
|
# generated using pymatgen
data_Cs2WBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87632243
_cell_length_b 7.87632243
_cell_length_c 7.87632243
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2WBr6
_chemical_formula_sum 'Cs2 W1 Br6'
_cell_volume 345.50589450
_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
W W2 1 0.00000000 0.00000000 0.00000000 1
Br Br3 1 0.22973700 0.22973700 0.77026300 1
Br Br4 1 0.22973700 0.77026300 0.77026300 1
Br Br5 1 0.77026300 0.22973700 0.22973700 1
Br Br6 1 0.22973700 0.77026300 0.22973700 1
Br Br7 1 0.77026300 0.22973700 0.77026300 1
Br Br8 1 0.77026300 0.77026300 0.22973700 1
| 225 | 225 |
# generated using pymatgen
data_Cs2WBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.13880200
_cell_length_b 11.13880200
_cell_length_c 11.13880200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2WBr6
_chemical_formula_sum 'Cs8 W4 Br24'
_cell_volume 1382.02357879
_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
W W8 1 0.00000000 0.00000000 0.00000000 1.0
W W9 1 0.00000000 0.50000000 0.50000000 1.0
W W10 1 0.50000000 0.00000000 0.50000000 1.0
W W11 1 0.50000000 0.50000000 0.00000000 1.0
Br Br12 1 0.72973700 0.50000000 0.00000000 1.0
Br Br13 1 0.00000000 0.77026300 0.00000000 1.0
Br Br14 1 0.00000000 0.22973700 0.00000000 1.0
Br Br15 1 0.00000000 0.50000000 0.72973700 1.0
Br Br16 1 0.00000000 0.50000000 0.27026300 1.0
Br Br17 1 0.77026300 0.00000000 0.00000000 1.0
Br Br18 1 0.72973700 0.00000000 0.50000000 1.0
Br Br19 1 0.00000000 0.27026300 0.50000000 1.0
Br Br20 1 0.00000000 0.72973700 0.50000000 1.0
Br Br21 1 0.00000000 0.00000000 0.22973700 1.0
Br Br22 1 0.00000000 0.00000000 0.77026300 1.0
Br Br23 1 0.77026300 0.50000000 0.50000000 1.0
Br Br24 1 0.22973700 0.50000000 0.50000000 1.0
Br Br25 1 0.50000000 0.77026300 0.50000000 1.0
Br Br26 1 0.50000000 0.22973700 0.50000000 1.0
Br Br27 1 0.50000000 0.50000000 0.22973700 1.0
Br Br28 1 0.50000000 0.50000000 0.77026300 1.0
Br Br29 1 0.27026300 0.00000000 0.50000000 1.0
Br Br30 1 0.22973700 0.00000000 0.00000000 1.0
Br Br31 1 0.50000000 0.27026300 0.00000000 1.0
Br Br32 1 0.50000000 0.72973700 0.00000000 1.0
Br Br33 1 0.50000000 0.00000000 0.72973700 1.0
Br Br34 1 0.50000000 0.00000000 0.27026300 1.0
Br Br35 1 0.27026300 0.50000000 0.00000000 1.0
|
890 | 41,576 |
mp-1112173
| -1.296058 | 0 |
KAuCl3
| 0.062613 |
['Au', 'Cl', 'K']
|
# generated using pymatgen
data_KAuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13847500
_cell_length_b 5.13847500
_cell_length_c 5.13847500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAuCl3
_chemical_formula_sum 'K1 Au1 Cl3'
_cell_volume 135.67591019
_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 0.50000000 0.50000000 0.50000000 1
Au Au1 1 0.00000000 0.00000000 0.00000000 1
Cl Cl2 1 0.50000000 0.00000000 0.00000000 1
Cl Cl3 1 0.00000000 0.00000000 0.50000000 1
Cl Cl4 1 0.00000000 0.50000000 0.00000000 1
| 221 | 221 |
# generated using pymatgen
data_KAuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13847500
_cell_length_b 5.13847500
_cell_length_c 5.13847500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAuCl3
_chemical_formula_sum 'K1 Au1 Cl3'
_cell_volume 135.67591019
_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 0.50000000 0.50000000 0.50000000 1.0
Au Au1 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl2 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl3 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl4 1 0.00000000 0.50000000 0.00000000 1.0
|
891 | 33,937 |
mp-759093
| -3.017922 | 3.63 |
LiMnF3
| 0.029451 |
['F', 'Li', 'Mn']
|
# generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04817300
_cell_length_b 5.38545300
_cell_length_c 9.00696600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF3
_chemical_formula_sum 'Li4 Mn4 F12'
_cell_volume 244.86966839
_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 0.25000000 0.18776700 1
Li Li1 1 0.00000000 0.75000000 0.81223300 1
Li Li2 1 0.50000000 0.75000000 0.68776700 1
Li Li3 1 0.50000000 0.25000000 0.31223300 1
Mn Mn4 1 0.00000000 0.75000000 0.40188200 1
Mn Mn5 1 0.00000000 0.25000000 0.59811800 1
Mn Mn6 1 0.50000000 0.75000000 0.09811800 1
Mn Mn7 1 0.50000000 0.25000000 0.90188200 1
F F8 1 0.78122200 0.91474800 0.58734700 1
F F9 1 0.78122200 0.41474800 0.41265300 1
F F10 1 0.75000000 0.45225400 0.75000000 1
F F11 1 0.75000000 0.95225400 0.25000000 1
F F12 1 0.71877800 0.41474800 0.08734700 1
F F13 1 0.71877800 0.91474800 0.91265300 1
F F14 1 0.28122200 0.08525200 0.08734700 1
F F15 1 0.28122200 0.58525200 0.91265300 1
F F16 1 0.25000000 0.54774600 0.25000000 1
F F17 1 0.25000000 0.04774600 0.75000000 1
F F18 1 0.21877800 0.08525200 0.41265300 1
F F19 1 0.21877800 0.58525200 0.58734700 1
| 52 | 52 |
# generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04817300
_cell_length_b 5.38545300
_cell_length_c 9.00696600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF3
_chemical_formula_sum 'Li4 Mn4 F12'
_cell_volume 244.86966839
_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 0.50000000 0.25000000 0.68776700 1.0
Li Li1 1 0.50000000 0.75000000 0.31223300 1.0
Li Li2 1 0.00000000 0.75000000 0.18776700 1.0
Li Li3 1 0.00000000 0.25000000 0.81223300 1.0
Mn Mn4 1 0.50000000 0.75000000 0.90188200 1.0
Mn Mn5 1 0.50000000 0.25000000 0.09811800 1.0
Mn Mn6 1 0.00000000 0.75000000 0.59811800 1.0
Mn Mn7 1 0.00000000 0.25000000 0.40188200 1.0
F F8 1 0.71877800 0.91474800 0.08734700 1.0
F F9 1 0.71877800 0.41474800 0.91265300 1.0
F F10 1 0.75000000 0.45225400 0.25000000 1.0
F F11 1 0.75000000 0.95225400 0.75000000 1.0
F F12 1 0.78122200 0.41474800 0.58734700 1.0
F F13 1 0.78122200 0.91474800 0.41265300 1.0
F F14 1 0.21877800 0.08525200 0.58734700 1.0
F F15 1 0.21877800 0.58525200 0.41265300 1.0
F F16 1 0.25000000 0.54774600 0.75000000 1.0
F F17 1 0.25000000 0.04774600 0.25000000 1.0
F F18 1 0.28122200 0.08525200 0.91265300 1.0
F F19 1 0.28122200 0.58525200 0.08734700 1.0
|
892 | 22,808 |
mp-22691
| -0.742448 | 0.8635 |
InSe
| 0.003488 |
['In', 'Se']
|
# generated using pymatgen
data_InSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.26979813
_cell_length_b 9.26979813
_cell_length_c 9.26979812
_cell_angle_alpha 25.52074285
_cell_angle_beta 25.52074285
_cell_angle_gamma 25.52073982
_symmetry_Int_Tables_number 1
_chemical_formula_structural InSe
_chemical_formula_sum 'In2 Se2'
_cell_volume 130.16236067
_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
In In0 1 0.10872200 0.10872200 0.10872200 1
In In1 1 0.00343600 0.00343600 0.00343600 1
Se Se2 1 0.62297400 0.62297400 0.62297400 1
Se Se3 1 0.82256800 0.82256800 0.82256800 1
| 160 | 160 |
# generated using pymatgen
data_InSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09491424
_cell_length_b 4.09491424
_cell_length_c 26.88972752
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InSe
_chemical_formula_sum 'In6 Se6'
_cell_volume 390.48706669
_cell_formula_units_Z 6
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
In In0 1 0.66666667 0.33333333 0.22461133 1.0
In In1 1 0.66666667 0.33333333 0.32989733 1.0
In In2 1 0.33333333 0.66666667 0.55794467 1.0
In In3 1 0.33333333 0.66666667 0.66323067 1.0
In In4 1 0.00000000 0.00000000 0.89127800 1.0
In In5 1 0.00000000 0.00000000 0.99656400 1.0
Se Se6 1 0.33333333 0.66666667 0.04369267 1.0
Se Se7 1 0.00000000 0.00000000 0.17743200 1.0
Se Se8 1 0.00000000 0.00000000 0.37702600 1.0
Se Se9 1 0.66666667 0.33333333 0.51076533 1.0
Se Se10 1 0.66666667 0.33333333 0.71035933 1.0
Se Se11 1 0.33333333 0.66666667 0.84409867 1.0
|
893 | 34,508 |
mp-1025113
| -0.795288 | 0 |
DyInPt4
| 0.033566 |
['Dy', 'In', 'Pt']
|
# generated using pymatgen
data_DyInPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40711828
_cell_length_b 5.40711828
_cell_length_c 5.40711828
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyInPt4
_chemical_formula_sum 'Dy1 In1 Pt4'
_cell_volume 111.78476310
_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 0.25000000 0.25000000 0.25000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.62534000 0.62534000 0.62534000 1
Pt Pt3 1 0.62534000 0.62534000 0.12398100 1
Pt Pt4 1 0.62534000 0.12398100 0.62534000 1
Pt Pt5 1 0.12398100 0.62534000 0.62534000 1
| 216 | 216 |
# generated using pymatgen
data_DyInPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64682000
_cell_length_b 7.64682000
_cell_length_c 7.64682000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyInPt4
_chemical_formula_sum 'Dy4 In4 Pt16'
_cell_volume 447.13905326
_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
Dy Dy0 1 0.75000000 0.25000000 0.25000000 1.0
Dy Dy1 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy2 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy3 1 0.25000000 0.75000000 0.25000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.62534000 0.87466000 0.12534000 1.0
Pt Pt9 1 0.62534000 0.12534000 0.87466000 1.0
Pt Pt10 1 0.87466000 0.87466000 0.37466000 1.0
Pt Pt11 1 0.87466000 0.12534000 0.62534000 1.0
Pt Pt12 1 0.62534000 0.37466000 0.62534000 1.0
Pt Pt13 1 0.62534000 0.62534000 0.37466000 1.0
Pt Pt14 1 0.87466000 0.37466000 0.87466000 1.0
Pt Pt15 1 0.87466000 0.62534000 0.12534000 1.0
Pt Pt16 1 0.12534000 0.87466000 0.62534000 1.0
Pt Pt17 1 0.12534000 0.12534000 0.37466000 1.0
Pt Pt18 1 0.37466000 0.87466000 0.87466000 1.0
Pt Pt19 1 0.37466000 0.12534000 0.12534000 1.0
Pt Pt20 1 0.12534000 0.37466000 0.12534000 1.0
Pt Pt21 1 0.12534000 0.62534000 0.87466000 1.0
Pt Pt22 1 0.37466000 0.37466000 0.37466000 1.0
Pt Pt23 1 0.37466000 0.62534000 0.62534000 1.0
|
894 | 37,840 |
mp-31433
| -0.299012 | 0 |
LuNiSn4
| 0.043729 |
['Lu', 'Ni', 'Sn']
|
# generated using pymatgen
data_LuNiSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.27533618
_cell_length_b 14.27533618
_cell_length_c 4.45063600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 162.12041693
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuNiSn4
_chemical_formula_sum 'Lu2 Ni2 Sn8'
_cell_volume 278.45684830
_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
Lu Lu0 1 0.69433400 0.30566600 0.00000000 1
Lu Lu1 1 0.30566600 0.69433400 0.00000000 1
Ni Ni2 1 0.94726000 0.05274000 0.50000000 1
Ni Ni3 1 0.05274000 0.94726000 0.50000000 1
Sn Sn4 1 0.50000000 0.50000000 0.50000000 1
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1
Sn Sn6 1 0.78664800 0.21335200 0.50000000 1
Sn Sn7 1 0.21335200 0.78664800 0.50000000 1
Sn Sn8 1 0.38909400 0.61090600 0.50000000 1
Sn Sn9 1 0.61090600 0.38909400 0.50000000 1
Sn Sn10 1 0.88932800 0.11067200 0.00000000 1
Sn Sn11 1 0.11067200 0.88932800 0.00000000 1
| 65 | 65 |
# generated using pymatgen
data_LuNiSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43667400
_cell_length_b 28.20384399
_cell_length_c 4.45063600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuNiSn4
_chemical_formula_sum 'Lu4 Ni4 Sn16'
_cell_volume 556.91369635
_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 0.50000000 0.80566600 0.00000000 1.0
Lu Lu1 1 0.00000000 0.69433400 0.00000000 1.0
Lu Lu2 1 0.00000000 0.30566600 0.00000000 1.0
Lu Lu3 1 0.50000000 0.19433400 0.00000000 1.0
Ni Ni4 1 0.50000000 0.55274000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.94726000 0.50000000 1.0
Ni Ni6 1 0.00000000 0.05274000 0.50000000 1.0
Ni Ni7 1 0.50000000 0.44726000 0.50000000 1.0
Sn Sn8 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn9 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn10 1 0.50000000 0.71335200 0.50000000 1.0
Sn Sn11 1 0.00000000 0.78664800 0.50000000 1.0
Sn Sn12 1 0.00000000 0.61090600 0.50000000 1.0
Sn Sn13 1 0.50000000 0.88909400 0.50000000 1.0
Sn Sn14 1 0.50000000 0.61067200 0.00000000 1.0
Sn Sn15 1 0.00000000 0.88932800 0.00000000 1.0
Sn Sn16 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn17 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn18 1 0.00000000 0.21335200 0.50000000 1.0
Sn Sn19 1 0.50000000 0.28664800 0.50000000 1.0
Sn Sn20 1 0.50000000 0.11090600 0.50000000 1.0
Sn Sn21 1 0.00000000 0.38909400 0.50000000 1.0
Sn Sn22 1 0.00000000 0.11067200 0.00000000 1.0
Sn Sn23 1 0.50000000 0.38932800 0.00000000 1.0
|
895 | 6,805 |
mp-2283
| -0.291685 | 0 |
ZrCo
| 0 |
['Zr', 'Co']
|
# generated using pymatgen
data_ZrCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19436800
_cell_length_b 3.19436800
_cell_length_c 3.19436800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCo
_chemical_formula_sum 'Zr1 Co1'
_cell_volume 32.59528929
_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
Co Co1 1 0.50000000 0.50000000 0.50000000 1
| 221 | 221 |
# generated using pymatgen
data_ZrCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19436800
_cell_length_b 3.19436800
_cell_length_c 3.19436800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCo
_chemical_formula_sum 'Zr1 Co1'
_cell_volume 32.59528929
_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 1.0
Co Co1 1 0.50000000 0.50000000 0.50000000 1.0
|
896 | 6,670 |
mp-1209950
| -1.373102 | 0 |
NaYb(Pd3O4)2
| 0 |
['Na', 'O', 'Pd', 'Yb']
|
# generated using pymatgen
data_NaYb(Pd3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78404000
_cell_length_b 5.78404000
_cell_length_c 5.78404000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYb(Pd3O4)2
_chemical_formula_sum 'Na1 Yb1 Pd6 O8'
_cell_volume 193.50574489
_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
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.25126300 0.00000000 0.50000000 1
Pd Pd3 1 0.74873700 0.00000000 0.50000000 1
Pd Pd4 1 0.50000000 0.25126300 0.00000000 1
Pd Pd5 1 0.50000000 0.74873700 0.00000000 1
Pd Pd6 1 0.00000000 0.50000000 0.25126300 1
Pd Pd7 1 0.00000000 0.50000000 0.74873700 1
O O8 1 0.24300200 0.24300200 0.24300200 1
O O9 1 0.75699800 0.75699800 0.75699800 1
O O10 1 0.75699800 0.75699800 0.24300200 1
O O11 1 0.75699800 0.24300200 0.75699800 1
O O12 1 0.24300200 0.24300200 0.75699800 1
O O13 1 0.24300200 0.75699800 0.24300200 1
O O14 1 0.24300200 0.75699800 0.75699800 1
O O15 1 0.75699800 0.24300200 0.24300200 1
| 200 | 200 |
# generated using pymatgen
data_NaYb(Pd3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78404000
_cell_length_b 5.78404000
_cell_length_c 5.78404000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYb(Pd3O4)2
_chemical_formula_sum 'Na1 Yb1 Pd6 O8'
_cell_volume 193.50574489
_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
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd2 1 0.25126300 0.00000000 0.50000000 1.0
Pd Pd3 1 0.74873700 0.00000000 0.50000000 1.0
Pd Pd4 1 0.50000000 0.25126300 0.00000000 1.0
Pd Pd5 1 0.50000000 0.74873700 0.00000000 1.0
Pd Pd6 1 0.00000000 0.50000000 0.25126300 1.0
Pd Pd7 1 0.00000000 0.50000000 0.74873700 1.0
O O8 1 0.24300200 0.24300200 0.24300200 1.0
O O9 1 0.75699800 0.75699800 0.75699800 1.0
O O10 1 0.75699800 0.75699800 0.24300200 1.0
O O11 1 0.75699800 0.24300200 0.75699800 1.0
O O12 1 0.24300200 0.24300200 0.75699800 1.0
O O13 1 0.24300200 0.75699800 0.24300200 1.0
O O14 1 0.24300200 0.75699800 0.75699800 1.0
O O15 1 0.75699800 0.24300200 0.24300200 1.0
|
897 | 1,811 |
mp-28567
| -2.930695 | 4.8768 |
LiBiF4
| 0 |
['Li', 'Bi', 'F']
|
# generated using pymatgen
data_LiBiF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80311971
_cell_length_b 6.80311971
_cell_length_c 6.80311971
_cell_angle_alpha 133.54937854
_cell_angle_beta 133.54937854
_cell_angle_gamma 67.79268927
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBiF4
_chemical_formula_sum 'Li2 Bi2 F8'
_cell_volume 162.57229709
_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 0.00000000 0.00000000 0.00000000 1
Li Li1 1 0.75000000 0.25000000 0.50000000 1
Bi Bi2 1 0.25000000 0.75000000 0.50000000 1
Bi Bi3 1 0.50000000 0.50000000 0.00000000 1
F F4 1 0.24112600 0.80272200 0.88388600 1
F F5 1 0.55272200 0.16883700 0.06159600 1
F F6 1 0.83116300 0.89275900 0.38388600 1
F F7 1 0.64275900 0.75887400 0.56159600 1
F F8 1 0.19727800 0.08116300 0.43840400 1
F F9 1 0.50887400 0.44727800 0.61611400 1
F F10 1 0.91883700 0.35724100 0.11611400 1
F F11 1 0.10724100 0.49112600 0.93840400 1
| 88 | 88 |
# generated using pymatgen
data_LiBiF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36559200
_cell_length_b 5.36559200
_cell_length_c 11.29383000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBiF4
_chemical_formula_sum 'Li4 Bi4 F16'
_cell_volume 325.14459431
_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 0.25000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.75000000 1.0
Li Li3 1 0.00000000 0.00000000 0.00000000 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
F F8 1 0.16114500 0.77725900 0.32998100 1.0
F F9 1 0.22274100 0.66114500 0.57998100 1.0
F F10 1 0.66114500 0.77725900 0.42001900 1.0
F F11 1 0.22274100 0.16114500 0.67001900 1.0
F F12 1 0.77725900 0.83885500 0.67001900 1.0
F F13 1 0.33885500 0.22274100 0.42001900 1.0
F F14 1 0.83885500 0.22274100 0.32998100 1.0
F F15 1 0.77725900 0.33885500 0.57998100 1.0
F F16 1 0.66114500 0.27725900 0.82998100 1.0
F F17 1 0.72274100 0.16114500 0.07998100 1.0
F F18 1 0.16114500 0.27725900 0.92001900 1.0
F F19 1 0.72274100 0.66114500 0.17001900 1.0
F F20 1 0.27725900 0.33885500 0.17001900 1.0
F F21 1 0.83885500 0.72274100 0.92001900 1.0
F F22 1 0.33885500 0.72274100 0.82998100 1.0
F F23 1 0.27725900 0.83885500 0.07998100 1.0
|
898 | 17,814 |
mp-28638
| -1.244338 | 0 |
Gd2CCl
| 0 |
['C', 'Cl', 'Gd']
|
# generated using pymatgen
data_Gd2CCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20604208
_cell_length_b 7.20604208
_cell_length_c 7.20604200
_cell_angle_alpha 29.74501623
_cell_angle_beta 29.74501623
_cell_angle_gamma 29.74501389
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2CCl
_chemical_formula_sum 'Gd2 C1 Cl1'
_cell_volume 81.55749696
_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 0.77013200 0.77013200 0.77013200 1
Gd Gd1 1 0.22986800 0.22986800 0.22986800 1
C C2 1 0.50000000 0.50000000 0.50000000 1
Cl Cl3 1 0.00000000 0.00000000 0.00000000 1
| 166 | 166 |
# generated using pymatgen
data_Gd2CCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69913613
_cell_length_b 3.69913613
_cell_length_c 20.64685335
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2CCl
_chemical_formula_sum 'Gd6 C3 Cl3'
_cell_volume 244.67248508
_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 0.00000000 0.77013200 1.0
Gd Gd1 1 0.33333333 0.66666667 0.89653467 1.0
Gd Gd2 1 0.66666667 0.33333333 0.10346533 1.0
Gd Gd3 1 0.00000000 0.00000000 0.22986800 1.0
Gd Gd4 1 0.33333333 0.66666667 0.43679867 1.0
Gd Gd5 1 0.66666667 0.33333333 0.56320133 1.0
C C6 1 0.66666667 0.33333333 0.83333333 1.0
C C7 1 0.33333333 0.66666667 0.16666667 1.0
C C8 1 1.00000000 1.00000000 0.50000000 1.0
Cl Cl9 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl10 1 0.66666667 0.33333333 0.33333333 1.0
Cl Cl11 1 0.33333333 0.66666667 0.66666667 1.0
|
899 | 23,683 |
mp-1218915
| -0.551165 | 0.4023 |
SnTe2Pb
| 0.005789 |
['Pb', 'Sn', 'Te']
|
# generated using pymatgen
data_SnTe2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58471900
_cell_length_b 4.58471900
_cell_length_c 6.50602400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnTe2Pb
_chemical_formula_sum 'Sn1 Te2 Pb1'
_cell_volume 136.75433637
_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 0.50000000 0.50000000 0.50000000 1
Te Te1 1 0.00000000 0.00000000 0.50000000 1
Te Te2 1 0.50000000 0.50000000 0.00000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
| 123 | 123 |
# generated using pymatgen
data_SnTe2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58471900
_cell_length_b 4.58471900
_cell_length_c 6.50602400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnTe2Pb
_chemical_formula_sum 'Sn1 Te2 Pb1'
_cell_volume 136.75433637
_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 0.50000000 0.50000000 0.50000000 1.0
Te Te1 1 0.00000000 0.00000000 0.50000000 1.0
Te Te2 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1.0
|
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