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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
900 | 38,762 |
mp-1246966
| -1.644921 | 0.8926 |
LuMgCrS4
| 0.049149 |
['Cr', 'Lu', 'Mg', 'S']
|
# generated using pymatgen
data_LuMgCrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57649140
_cell_length_b 7.49395313
_cell_length_c 7.50535165
_cell_angle_alpha 59.40320375
_cell_angle_beta 59.68733972
_cell_angle_gamma 59.64636560
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuMgCrS4
_chemical_formula_sum 'Lu2 Mg2 Cr2 S8'
_cell_volume 298.43674668
_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 0.49999100 0.50000800 0.49999000 1
Lu Lu1 1 0.00000800 0.49999000 0.50000800 1
Mg Mg2 1 0.87531900 0.87414300 0.87520500 1
Mg Mg3 1 0.12468200 0.12587400 0.12478400 1
Cr Cr4 1 0.50003000 0.49998900 0.00000100 1
Cr Cr5 1 0.49998100 0.99998400 0.50000100 1
S S6 1 0.71520700 0.75274700 0.75074900 1
S S7 1 0.26950300 0.23393300 0.72694400 1
S S8 1 0.26907500 0.72699000 0.23496600 1
S S9 1 0.71866900 0.24721200 0.24925100 1
S S10 1 0.73090600 0.27301500 0.76503200 1
S S11 1 0.28131700 0.75279500 0.75076000 1
S S12 1 0.28479800 0.24724800 0.24925700 1
S S13 1 0.73051900 0.76606900 0.27305200 1
| 74 | 74 |
# generated using pymatgen
data_LuMgCrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43190643
_cell_length_b 7.57649140
_cell_length_c 10.60021947
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuMgCrS4
_chemical_formula_sum 'Lu4 Mg4 Cr4 S16'
_cell_volume 596.87477428
_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 0.00000000 0.00000000 1.0
Lu Lu1 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu2 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu3 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg4 1 0.00000000 0.25000000 0.12533350 1.0
Mg Mg5 1 0.00000000 0.75000000 0.87466650 1.0
Mg Mg6 1 0.50000000 0.75000000 0.62533350 1.0
Mg Mg7 1 0.50000000 0.25000000 0.37466650 1.0
Cr Cr8 1 0.75000000 0.75000000 0.25000000 1.0
Cr Cr9 1 0.75000000 0.25000000 0.75000000 1.0
Cr Cr10 1 0.25000000 0.25000000 0.75000000 1.0
Cr Cr11 1 0.25000000 0.75000000 0.25000000 1.0
S S12 1 0.00000000 0.96695650 0.24825950 1.0
S S13 1 0.25349450 0.75000000 0.01956900 1.0
S S14 1 0.74650550 0.75000000 0.01956900 1.0
S S15 1 0.50000000 0.96695650 0.25174050 1.0
S S16 1 0.25349450 0.25000000 0.98043100 1.0
S S17 1 0.50000000 0.03304350 0.74825950 1.0
S S18 1 0.00000000 0.03304350 0.75174050 1.0
S S19 1 0.74650550 0.25000000 0.98043100 1.0
S S20 1 0.50000000 0.46695650 0.74825950 1.0
S S21 1 0.75349450 0.25000000 0.51956900 1.0
S S22 1 0.24650550 0.25000000 0.51956900 1.0
S S23 1 0.00000000 0.46695650 0.75174050 1.0
S S24 1 0.75349450 0.75000000 0.48043100 1.0
S S25 1 0.00000000 0.53304350 0.24825950 1.0
S S26 1 0.50000000 0.53304350 0.25174050 1.0
S S27 1 0.24650550 0.75000000 0.48043100 1.0
|
901 | 31,077 |
mp-1114677
| -2.837066 | 3.8167 |
Rb3SbF6
| 0.022537 |
['F', 'Rb', 'Sb']
|
# generated using pymatgen
data_Rb3SbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89303954
_cell_length_b 6.89303954
_cell_length_c 6.89303954
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3SbF6
_chemical_formula_sum 'Rb3 Sb1 F6'
_cell_volume 231.58867119
_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 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.77400400 0.22599600 0.22599600 1
F F5 1 0.22599600 0.22599600 0.77400400 1
F F6 1 0.22599600 0.77400400 0.77400400 1
F F7 1 0.22599600 0.77400400 0.22599600 1
F F8 1 0.77400400 0.22599600 0.77400400 1
F F9 1 0.77400400 0.77400400 0.22599600 1
| 225 | 225 |
# generated using pymatgen
data_Rb3SbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.74823000
_cell_length_b 9.74823000
_cell_length_c 9.74823000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3SbF6
_chemical_formula_sum 'Rb12 Sb4 F24'
_cell_volume 926.35468574
_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 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb5 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb6 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb8 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb9 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.22599600 0.00000000 1.0
F F17 1 0.72599600 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.77400400 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.72599600 1.0
F F20 1 0.00000000 0.50000000 0.27400400 1.0
F F21 1 0.77400400 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.72599600 0.50000000 1.0
F F23 1 0.72599600 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.27400400 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.22599600 1.0
F F26 1 0.00000000 0.00000000 0.77400400 1.0
F F27 1 0.77400400 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.22599600 0.50000000 1.0
F F29 1 0.22599600 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.77400400 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.22599600 1.0
F F32 1 0.50000000 0.50000000 0.77400400 1.0
F F33 1 0.27400400 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.72599600 0.00000000 1.0
F F35 1 0.22599600 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.27400400 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.72599600 1.0
F F38 1 0.50000000 0.00000000 0.27400400 1.0
F F39 1 0.27400400 0.50000000 0.00000000 1.0
|
902 | 15,700 |
mp-1224996
| -3.11011 | 0 |
Gd8Sb3O8
| 0 |
['Gd', 'O', 'Sb']
|
# generated using pymatgen
data_Gd8Sb3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80440770
_cell_length_b 7.08035748
_cell_length_c 14.94880691
_cell_angle_alpha 83.63189624
_cell_angle_beta 82.68941581
_cell_angle_gamma 105.58449856
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd8Sb3O8
_chemical_formula_sum 'Gd8 Sb3 O8'
_cell_volume 380.24975750
_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 0.36796356 0.64901727 0.91099768 1
Gd Gd1 1 0.62994397 0.35098273 0.08900232 1
Gd Gd2 1 0.71441799 0.25855026 0.83032928 1
Gd Gd3 1 0.28619700 0.74144974 0.16967072 1
Gd Gd4 1 0.78744291 0.14450942 0.56966718 1
Gd Gd5 1 0.21260067 0.85549058 0.43033282 1
Gd Gd6 1 0.46983815 0.59247457 0.65265157 1
Gd Gd7 1 0.53001515 0.40752543 0.34734843 1
Sb Sb8 1 0.09605053 0.92353135 0.73365214 1
Sb Sb9 1 0.90617132 0.07646865 0.26634786 1
Sb Sb10 1 0.95545946 1.00000000 0.00000000 1
O O11 1 0.31720058 0.43628648 0.79847130 1
O O12 1 0.67938541 0.56371352 0.20152870 1
O O13 1 0.89756799 0.42725007 0.63223841 1
O O14 1 0.10255633 0.57274993 0.36776159 1
O O15 1 0.34914964 0.18327854 0.48543174 1
O O16 1 0.65130284 0.81672146 0.51456826 1
O O17 1 0.76550291 0.47186390 0.93429457 1
O O18 1 0.22793358 0.52813610 0.06570543 1
| 5 | 5 |
# generated using pymatgen
data_Gd8Sb3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.64010035
_cell_length_b 3.80440770
_cell_length_c 15.35074929
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.31263203
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd8Sb3O8
_chemical_formula_sum 'Gd16 Sb6 O16'
_cell_volume 760.49951549
_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
Gd Gd0 1 0.71999252 0.99895376 0.08900232 1.0
Gd Gd1 1 0.28000748 0.99895376 0.91099768 1.0
Gd Gd2 1 0.95556023 0.50030750 0.16967072 1.0
Gd Gd3 1 0.04443977 0.50030750 0.83032928 1.0
Gd Gd4 1 0.14291170 0.50002179 0.43033282 1.0
Gd Gd5 1 0.85708830 0.50002179 0.56966718 1.0
Gd Gd6 1 0.87743693 0.99992665 0.34734843 1.0
Gd Gd7 1 0.12256307 0.99992665 0.65265157 1.0
Gd Gd8 1 0.21999252 0.49895376 0.08900232 1.0
Gd Gd9 1 0.78000748 0.49895376 0.91099768 1.0
Gd Gd10 1 0.45556023 0.00030750 0.16967072 1.0
Gd Gd11 1 0.54443977 0.00030750 0.83032928 1.0
Gd Gd12 1 0.64291170 0.00002179 0.43033282 1.0
Gd Gd13 1 0.35708830 0.00002179 0.56966718 1.0
Gd Gd14 1 0.37743693 0.49992665 0.34734843 1.0
Gd Gd15 1 0.62256307 0.49992665 0.65265157 1.0
Sb Sb16 1 0.67140826 0.50111092 0.26634786 1.0
Sb Sb17 1 0.32859174 0.50111092 0.73365214 1.0
Sb Sb18 1 0.00000000 0.95545946 0.00000000 1.0
Sb Sb19 1 0.17140826 0.00111092 0.26634786 1.0
Sb Sb20 1 0.82859174 0.00111092 0.73365214 1.0
Sb Sb21 1 0.50000000 0.45545946 0.00000000 1.0
O O22 1 0.88262111 0.99829299 0.20152870 1.0
O O23 1 0.11737889 0.99829299 0.79847130 1.0
O O24 1 0.97025576 0.50006216 0.36776159 1.0
O O25 1 0.02974424 0.50006216 0.63223841 1.0
O O26 1 0.16564486 0.00022624 0.51456826 1.0
O O27 1 0.83435514 0.00022624 0.48543174 1.0
O O28 1 0.79692076 0.49671824 0.06570543 1.0
O O29 1 0.20307924 0.49671824 0.93429457 1.0
O O30 1 0.38262111 0.49829299 0.20152870 1.0
O O31 1 0.61737889 0.49829299 0.79847130 1.0
O O32 1 0.47025576 0.00006216 0.36776159 1.0
O O33 1 0.52974424 0.00006216 0.63223841 1.0
O O34 1 0.66564486 0.50022624 0.51456826 1.0
O O35 1 0.33435514 0.50022624 0.48543174 1.0
O O36 1 0.29692076 0.99671824 0.06570543 1.0
O O37 1 0.70307924 0.99671824 0.93429457 1.0
|
903 | 15,394 |
mp-637255
| -0.307968 | 0 |
Ti2Sn3
| 0 |
['Ti', 'Sn']
|
# generated using pymatgen
data_Ti2Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.48788348
_cell_length_b 10.48788348
_cell_length_c 7.05846000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.80235218
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Sn3
_chemical_formula_sum 'Ti8 Sn12'
_cell_volume 425.10155135
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.08080600 0.91919400 0.95194700 1
Ti Ti1 1 0.58669800 0.91330200 0.75000000 1
Ti Ti2 1 0.91330200 0.58669800 0.25000000 1
Ti Ti3 1 0.41330200 0.08669800 0.25000000 1
Ti Ti4 1 0.58080600 0.41919400 0.54805300 1
Ti Ti5 1 0.08669800 0.41330200 0.75000000 1
Ti Ti6 1 0.91919400 0.08080600 0.04805300 1
Ti Ti7 1 0.41919400 0.58080600 0.45194700 1
Sn Sn8 1 0.22460500 0.77539500 0.92705100 1
Sn Sn9 1 0.87797100 0.12202900 0.42595400 1
Sn Sn10 1 0.72460500 0.27539500 0.57294900 1
Sn Sn11 1 0.27539500 0.72460500 0.42705100 1
Sn Sn12 1 0.77069500 0.72930500 0.25000000 1
Sn Sn13 1 0.12202900 0.87797100 0.57404600 1
Sn Sn14 1 0.37797100 0.62202900 0.07404600 1
Sn Sn15 1 0.72930500 0.77069500 0.75000000 1
Sn Sn16 1 0.77539500 0.22460500 0.07294900 1
Sn Sn17 1 0.27069500 0.22930500 0.25000000 1
Sn Sn18 1 0.22930500 0.27069500 0.75000000 1
Sn Sn19 1 0.62202900 0.37797100 0.92595400 1
| 64 | 64 |
# generated using pymatgen
data_Ti2Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99212000
_cell_length_b 20.10167400
_cell_length_c 7.05846000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Sn3
_chemical_formula_sum 'Ti16 Sn24'
_cell_volume 850.20310246
_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
Ti Ti0 1 0.00000000 0.91919400 0.95194700 1.0
Ti Ti1 1 0.25000000 0.66330200 0.75000000 1.0
Ti Ti2 1 0.75000000 0.83669800 0.25000000 1.0
Ti Ti3 1 0.25000000 0.83669800 0.25000000 1.0
Ti Ti4 1 0.50000000 0.91919400 0.54805300 1.0
Ti Ti5 1 0.75000000 0.66330200 0.75000000 1.0
Ti Ti6 1 0.50000000 0.58080600 0.04805300 1.0
Ti Ti7 1 0.00000000 0.58080600 0.45194700 1.0
Ti Ti8 1 0.50000000 0.41919400 0.95194700 1.0
Ti Ti9 1 0.75000000 0.16330200 0.75000000 1.0
Ti Ti10 1 0.25000000 0.33669800 0.25000000 1.0
Ti Ti11 1 0.75000000 0.33669800 0.25000000 1.0
Ti Ti12 1 0.00000000 0.41919400 0.54805300 1.0
Ti Ti13 1 0.25000000 0.16330200 0.75000000 1.0
Ti Ti14 1 0.00000000 0.08080600 0.04805300 1.0
Ti Ti15 1 0.50000000 0.08080600 0.45194700 1.0
Sn Sn16 1 0.00000000 0.77539500 0.92705100 1.0
Sn Sn17 1 0.50000000 0.62202900 0.42595400 1.0
Sn Sn18 1 0.50000000 0.77539500 0.57294900 1.0
Sn Sn19 1 0.00000000 0.72460500 0.42705100 1.0
Sn Sn20 1 0.75000000 0.97930500 0.25000000 1.0
Sn Sn21 1 0.00000000 0.87797100 0.57404600 1.0
Sn Sn22 1 0.00000000 0.62202900 0.07404600 1.0
Sn Sn23 1 0.25000000 0.52069500 0.75000000 1.0
Sn Sn24 1 0.50000000 0.72460500 0.07294900 1.0
Sn Sn25 1 0.25000000 0.97930500 0.25000000 1.0
Sn Sn26 1 0.75000000 0.52069500 0.75000000 1.0
Sn Sn27 1 0.50000000 0.87797100 0.92595400 1.0
Sn Sn28 1 0.50000000 0.27539500 0.92705100 1.0
Sn Sn29 1 0.00000000 0.12202900 0.42595400 1.0
Sn Sn30 1 0.00000000 0.27539500 0.57294900 1.0
Sn Sn31 1 0.50000000 0.22460500 0.42705100 1.0
Sn Sn32 1 0.25000000 0.47930500 0.25000000 1.0
Sn Sn33 1 0.50000000 0.37797100 0.57404600 1.0
Sn Sn34 1 0.50000000 0.12202900 0.07404600 1.0
Sn Sn35 1 0.75000000 0.02069500 0.75000000 1.0
Sn Sn36 1 0.00000000 0.22460500 0.07294900 1.0
Sn Sn37 1 0.75000000 0.47930500 0.25000000 1.0
Sn Sn38 1 0.25000000 0.02069500 0.75000000 1.0
Sn Sn39 1 0.00000000 0.37797100 0.92595400 1.0
|
904 | 33,023 |
mp-1078713
| -1.067068 | 0 |
Tb(SiIr)2
| 0.027636 |
['Ir', 'Si', 'Tb']
|
# generated using pymatgen
data_Tb(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14021600
_cell_length_b 4.14021600
_cell_length_c 9.87206500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(SiIr)2
_chemical_formula_sum 'Tb2 Si4 Ir4'
_cell_volume 169.22090173
_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 0.50000000 0.25466300 1
Tb Tb1 1 0.50000000 0.00000000 0.74533700 1
Si Si2 1 0.00000000 0.00000000 0.50000000 1
Si Si3 1 0.50000000 0.50000000 0.50000000 1
Si Si4 1 0.00000000 0.50000000 0.86897700 1
Si Si5 1 0.50000000 0.00000000 0.13102300 1
Ir Ir6 1 0.00000000 0.00000000 0.00000000 1
Ir Ir7 1 0.50000000 0.50000000 0.00000000 1
Ir Ir8 1 0.00000000 0.50000000 0.62835000 1
Ir Ir9 1 0.50000000 0.00000000 0.37165000 1
| 129 | 129 |
# generated using pymatgen
data_Tb(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14021600
_cell_length_b 4.14021600
_cell_length_c 9.87206500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(SiIr)2
_chemical_formula_sum 'Tb2 Si4 Ir4'
_cell_volume 169.22090173
_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 0.50000000 0.25466300 1.0
Tb Tb1 1 0.50000000 0.00000000 0.74533700 1.0
Si Si2 1 0.00000000 0.00000000 0.50000000 1.0
Si Si3 1 0.50000000 0.50000000 0.50000000 1.0
Si Si4 1 0.00000000 0.50000000 0.86897700 1.0
Si Si5 1 0.50000000 0.00000000 0.13102300 1.0
Ir Ir6 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir7 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir8 1 0.00000000 0.50000000 0.62835000 1.0
Ir Ir9 1 0.50000000 0.00000000 0.37165000 1.0
|
905 | 12,168 |
mp-1217070
| -0.732572 | 0 |
Ti2RePt
| 0 |
['Pt', 'Re', 'Ti']
|
# generated using pymatgen
data_Ti2RePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18390100
_cell_length_b 3.18390100
_cell_length_c 6.12926700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2RePt
_chemical_formula_sum 'Ti2 Re1 Pt1'
_cell_volume 62.13376221
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.25910800 1
Ti Ti1 1 0.50000000 0.50000000 0.74089200 1
Re Re2 1 0.00000000 0.00000000 0.50000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
| 123 | 123 |
# generated using pymatgen
data_Ti2RePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18390100
_cell_length_b 3.18390100
_cell_length_c 6.12926700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2RePt
_chemical_formula_sum 'Ti2 Re1 Pt1'
_cell_volume 62.13376221
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.25910800 1.0
Ti Ti1 1 0.50000000 0.50000000 0.74089200 1.0
Re Re2 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1.0
|
906 | 36,115 |
mp-1185211
| 0.038361 | 0 |
LaY3
| 0.038361 |
['La', 'Y']
|
# generated using pymatgen
data_LaY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28677742
_cell_length_b 6.28677742
_cell_length_c 6.28677742
_cell_angle_alpha 131.53312379
_cell_angle_beta 131.53312379
_cell_angle_gamma 70.96741419
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaY3
_chemical_formula_sum 'La1 Y3'
_cell_volume 136.34839832
_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 0.00000000 0.00000000 0.00000000 1
Y Y1 1 0.75000000 0.25000000 0.50000000 1
Y Y2 1 0.25000000 0.75000000 0.50000000 1
Y Y3 1 0.50000000 0.50000000 0.00000000 1
| 139 | 139 |
# generated using pymatgen
data_LaY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16088200
_cell_length_b 5.16088200
_cell_length_c 10.23840199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaY3
_chemical_formula_sum 'La2 Y6'
_cell_volume 272.69679604
_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 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.50000000 1.0
Y Y2 1 0.50000000 0.00000000 0.75000000 1.0
Y Y3 1 0.00000000 0.50000000 0.75000000 1.0
Y Y4 1 0.50000000 0.50000000 0.00000000 1.0
Y Y5 1 0.00000000 0.50000000 0.25000000 1.0
Y Y6 1 0.50000000 0.00000000 0.25000000 1.0
Y Y7 1 0.00000000 0.00000000 0.50000000 1.0
|
907 | 26,527 |
mp-1094587
| -0.046449 | 0 |
LiMg2
| 0.010914 |
['Li', 'Mg']
|
# generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43752639
_cell_length_b 8.43752639
_cell_length_c 5.01420300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.47248281
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li2 Mg4'
_cell_volume 130.98958426
_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 0.11101900 0.88898100 0.50000000 1
Li Li1 1 0.77746800 0.22253200 0.50000000 1
Mg Mg2 1 0.00110700 0.99889300 0.00000000 1
Mg Mg3 1 0.33205500 0.66794500 0.00000000 1
Mg Mg4 1 0.66715900 0.33284100 0.00000000 1
Mg Mg5 1 0.44452600 0.55547400 0.50000000 1
| 38 | 38 |
# generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15158400
_cell_length_b 16.57814599
_cell_length_c 5.01420300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li4 Mg8'
_cell_volume 261.97916840
_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 0.88898100 0.50000000 1.0
Li Li1 1 0.50000000 0.72253200 0.50000000 1.0
Li Li2 1 0.50000000 0.38898100 0.50000000 1.0
Li Li3 1 0.00000000 0.22253200 0.50000000 1.0
Mg Mg4 1 0.00000000 0.99889300 0.00000000 1.0
Mg Mg5 1 0.00000000 0.66794500 0.00000000 1.0
Mg Mg6 1 0.50000000 0.83284100 0.00000000 1.0
Mg Mg7 1 0.00000000 0.55547400 0.50000000 1.0
Mg Mg8 1 0.50000000 0.49889300 0.00000000 1.0
Mg Mg9 1 0.50000000 0.16794500 0.00000000 1.0
Mg Mg10 1 0.00000000 0.33284100 0.00000000 1.0
Mg Mg11 1 0.50000000 0.05547400 0.50000000 1.0
|
908 | 1,216 |
mp-1219047
| -0.08397 | 0 |
SmYCo17
| 0 |
['Co', 'Sm', 'Y']
|
# generated using pymatgen
data_SmYCo17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28925896
_cell_length_b 6.28925896
_cell_length_c 6.28925835
_cell_angle_alpha 83.09786160
_cell_angle_beta 83.09786160
_cell_angle_gamma 83.09785594
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmYCo17
_chemical_formula_sum 'Sm1 Y1 Co17'
_cell_volume 243.76254047
_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 0.34432800 0.34432800 0.34432800 1
Y Y1 1 0.65670600 0.65670600 0.65670600 1
Co Co2 1 0.34552100 0.34552100 0.84941200 1
Co Co3 1 0.84941200 0.34552100 0.34552100 1
Co Co4 1 0.34552100 0.84941200 0.34552100 1
Co Co5 1 0.65529800 0.65529800 0.15044600 1
Co Co6 1 0.15044600 0.65529800 0.65529800 1
Co Co7 1 0.65529800 0.15044600 0.65529800 1
Co Co8 1 0.71295800 0.28721500 0.99938300 1
Co Co9 1 0.99938300 0.71295800 0.28721500 1
Co Co10 1 0.28721500 0.99938300 0.71295800 1
Co Co11 1 0.99938300 0.28721500 0.71295800 1
Co Co12 1 0.71295800 0.99938300 0.28721500 1
Co Co13 1 0.28721500 0.71295800 0.99938300 1
Co Co14 1 0.99922700 0.99922700 0.50042100 1
Co Co15 1 0.50042100 0.99922700 0.99922700 1
Co Co16 1 0.99922700 0.50042100 0.99922700 1
Co Co17 1 0.90375800 0.90375800 0.90375800 1
Co Co18 1 0.09572700 0.09572700 0.09572700 1
| 160 | 160 |
# generated using pymatgen
data_SmYCo17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34282003
_cell_length_b 8.34282003
_cell_length_c 12.13198428
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmYCo17
_chemical_formula_sum 'Sm3 Y3 Co51'
_cell_volume 731.28761980
_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
Sm Sm0 1 0.33333333 0.66666667 0.01099467 1.0
Sm Sm1 1 0.00000000 0.00000000 0.34432800 1.0
Sm Sm2 1 0.66666667 0.33333333 0.67766133 1.0
Y Y3 1 0.33333333 0.66666667 0.32337267 1.0
Y Y4 1 0.00000000 0.00000000 0.65670600 1.0
Y Y5 1 0.66666667 0.33333333 0.99003933 1.0
Co Co6 1 0.16536967 0.33073933 0.18015133 1.0
Co Co7 1 0.66926067 0.83463033 0.18015133 1.0
Co Co8 1 0.16536967 0.83463033 0.18015133 1.0
Co Co9 1 0.50161733 0.00323467 0.15368067 1.0
Co Co10 1 0.99676533 0.49838267 0.15368067 1.0
Co Co11 1 0.50161733 0.49838267 0.15368067 1.0
Co Co12 1 0.37977267 0.33380233 0.33318533 1.0
Co Co13 1 0.66619767 0.04597033 0.33318533 1.0
Co Co14 1 0.95402967 0.62022733 0.33318533 1.0
Co Co15 1 0.66619767 0.62022733 0.33318533 1.0
Co Co16 1 0.37977267 0.04597033 0.33318533 1.0
Co Co17 1 0.95402967 0.33380233 0.33318533 1.0
Co Co18 1 0.49960200 0.99920400 0.49962500 1.0
Co Co19 1 0.00079600 0.50039800 0.49962500 1.0
Co Co20 1 0.49960200 0.50039800 0.49962500 1.0
Co Co21 1 0.33333333 0.66666667 0.57042467 1.0
Co Co22 1 0.33333333 0.66666667 0.76239367 1.0
Co Co23 1 0.83203633 0.66407267 0.51348467 1.0
Co Co24 1 0.33592733 0.16796367 0.51348467 1.0
Co Co25 1 0.83203633 0.16796367 0.51348467 1.0
Co Co26 1 0.16828400 0.33656800 0.48701400 1.0
Co Co27 1 0.66343200 0.83171600 0.48701400 1.0
Co Co28 1 0.16828400 0.83171600 0.48701400 1.0
Co Co29 1 0.04643933 0.66713567 0.66651867 1.0
Co Co30 1 0.33286433 0.37930367 0.66651867 1.0
Co Co31 1 0.62069633 0.95356067 0.66651867 1.0
Co Co32 1 0.33286433 0.95356067 0.66651867 1.0
Co Co33 1 0.04643933 0.37930367 0.66651867 1.0
Co Co34 1 0.62069633 0.66713567 0.66651867 1.0
Co Co35 1 0.16626867 0.33253733 0.83295833 1.0
Co Co36 1 0.66746267 0.83373133 0.83295833 1.0
Co Co37 1 0.16626867 0.83373133 0.83295833 1.0
Co Co38 1 0.00000000 0.00000000 0.90375800 1.0
Co Co39 1 0.00000000 0.00000000 0.09572700 1.0
Co Co40 1 0.49870300 0.99740600 0.84681800 1.0
Co Co41 1 0.00259400 0.50129700 0.84681800 1.0
Co Co42 1 0.49870300 0.50129700 0.84681800 1.0
Co Co43 1 0.83495067 0.66990133 0.82034733 1.0
Co Co44 1 0.33009867 0.16504933 0.82034733 1.0
Co Co45 1 0.83495067 0.16504933 0.82034733 1.0
Co Co46 1 0.71310600 0.00046900 0.99985200 1.0
Co Co47 1 0.99953100 0.71263700 0.99985200 1.0
Co Co48 1 0.28736300 0.28689400 0.99985200 1.0
Co Co49 1 0.99953100 0.28689400 0.99985200 1.0
Co Co50 1 0.71310600 0.71263700 0.99985200 1.0
Co Co51 1 0.28736300 0.00046900 0.99985200 1.0
Co Co52 1 0.83293533 0.66587067 0.16629167 1.0
Co Co53 1 0.33412933 0.16706467 0.16629167 1.0
Co Co54 1 0.83293533 0.16706467 0.16629167 1.0
Co Co55 1 0.66666667 0.33333333 0.23709133 1.0
Co Co56 1 0.66666667 0.33333333 0.42906033 1.0
|
909 | 6,396 |
mp-753192
| -1.868424 | 0.6568 |
Yb4Sb2O
| 0 |
['Yb', 'Sb', 'O']
|
# generated using pymatgen
data_Yb4Sb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73644336
_cell_length_b 8.73644336
_cell_length_c 8.73644336
_cell_angle_alpha 149.14576672
_cell_angle_beta 149.14576672
_cell_angle_gamma 44.19678906
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb4Sb2O
_chemical_formula_sum 'Yb4 Sb2 O1'
_cell_volume 174.87649373
_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 0.50000000 0.00000000 0.50000000 1
Yb Yb1 1 0.66311900 0.66311900 0.00000000 1
Yb Yb2 1 0.33688100 0.33688100 0.00000000 1
Yb Yb3 1 0.00000000 0.50000000 0.50000000 1
Sb Sb4 1 0.13933200 0.13933200 0.00000000 1
Sb Sb5 1 0.86066800 0.86066800 0.00000000 1
O O6 1 0.50000000 0.50000000 0.00000000 1
| 139 | 139 |
# generated using pymatgen
data_Yb4Sb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64800400
_cell_length_b 4.64800400
_cell_length_c 16.18931400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb4Sb2O
_chemical_formula_sum 'Yb8 Sb4 O2'
_cell_volume 349.75298770
_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
Yb Yb0 1 0.50000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.50000000 0.50000000 0.83688100 1.0
Yb Yb2 1 0.00000000 0.00000000 0.66311900 1.0
Yb Yb3 1 0.00000000 0.50000000 0.00000000 1.0
Yb Yb4 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb5 1 0.00000000 0.00000000 0.33688100 1.0
Yb Yb6 1 0.50000000 0.50000000 0.16311900 1.0
Yb Yb7 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb8 1 0.00000000 0.00000000 0.86066800 1.0
Sb Sb9 1 0.50000000 0.50000000 0.63933200 1.0
Sb Sb10 1 0.50000000 0.50000000 0.36066800 1.0
Sb Sb11 1 0.00000000 0.00000000 0.13933200 1.0
O O12 1 0.50000000 0.50000000 0.00000000 1.0
O O13 1 0.00000000 0.00000000 0.50000000 1.0
|
910 | 44,436 |
mp-768963
| -2.804402 | 3.3492 |
SrLaCl5
| 0.074561 |
['Cl', 'La', 'Sr']
|
# generated using pymatgen
data_SrLaCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27053500
_cell_length_b 7.45478500
_cell_length_c 13.14124963
_cell_angle_alpha 85.71667651
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaCl5
_chemical_formula_sum 'Sr2 La2 Cl10'
_cell_volume 417.19524966
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.54200600 0.64736000 1
Sr Sr1 1 0.25000000 0.45799400 0.35264000 1
La La2 1 0.25000000 0.95086500 0.83939500 1
La La3 1 0.75000000 0.04913500 0.16060500 1
Cl Cl4 1 0.75000000 0.95405800 0.68606400 1
Cl Cl5 1 0.25000000 0.85704100 0.06565700 1
Cl Cl6 1 0.25000000 0.69151600 0.52346100 1
Cl Cl7 1 0.75000000 0.67570100 0.87871700 1
Cl Cl8 1 0.75000000 0.68394300 0.26008400 1
Cl Cl9 1 0.25000000 0.31605700 0.73991600 1
Cl Cl10 1 0.25000000 0.32429900 0.12128300 1
Cl Cl11 1 0.75000000 0.30848400 0.47653900 1
Cl Cl12 1 0.75000000 0.14295900 0.93434300 1
Cl Cl13 1 0.25000000 0.04594200 0.31393600 1
| 11 | 11 |
# generated using pymatgen
data_SrLaCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45478500
_cell_length_b 4.27053500
_cell_length_c 13.14124963
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.28332349
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaCl5
_chemical_formula_sum 'Sr2 La2 Cl10'
_cell_volume 417.19524958
_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 0.54200600 0.75000000 0.35264000 1.0
Sr Sr1 1 0.45799400 0.25000000 0.64736000 1.0
La La2 1 0.95086500 0.25000000 0.16060500 1.0
La La3 1 0.04913500 0.75000000 0.83939500 1.0
Cl Cl4 1 0.95405800 0.75000000 0.31393600 1.0
Cl Cl5 1 0.85704100 0.25000000 0.93434300 1.0
Cl Cl6 1 0.69151600 0.25000000 0.47653900 1.0
Cl Cl7 1 0.67570100 0.75000000 0.12128300 1.0
Cl Cl8 1 0.68394300 0.75000000 0.73991600 1.0
Cl Cl9 1 0.31605700 0.25000000 0.26008400 1.0
Cl Cl10 1 0.32429900 0.25000000 0.87871700 1.0
Cl Cl11 1 0.30848400 0.75000000 0.52346100 1.0
Cl Cl12 1 0.14295900 0.75000000 0.06565700 1.0
Cl Cl13 1 0.04594200 0.25000000 0.68606400 1.0
|
911 | 26,812 |
mp-1520883
| -3.03904 | 0.0193 |
SrSmEuSbO6
| 0.010994 |
['Eu', 'O', 'Sb', 'Sm', 'Sr']
|
# generated using pymatgen
data_SrSmEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86793525
_cell_length_b 6.00897588
_cell_length_c 8.39480148
_cell_angle_alpha 90.09355652
_cell_angle_beta 89.62853927
_cell_angle_gamma 90.01676868
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSmEuSbO6
_chemical_formula_sum 'Sr2 Sm2 Eu2 Sb2 O12'
_cell_volume 295.99643517
_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 0.51248154 0.54729059 0.25091320 1
Sr Sr1 1 0.48751846 0.45270941 0.74908680 1
Sm Sm2 1 0.50000000 -0.00000000 -0.00000000 1
Sm Sm3 1 -0.00000000 0.50000000 0.50000000 1
Eu Eu4 1 0.98667727 0.04874081 0.24885238 1
Eu Eu5 1 0.01332273 0.95125919 0.75114762 1
Sb Sb6 1 -0.00000000 0.50000000 -0.00000000 1
Sb Sb7 1 0.50000000 -0.00000000 0.50000000 1
O O8 1 0.18302034 0.22035829 0.94878760 1
O O9 1 0.31452065 0.72260855 0.55048978 1
O O10 1 0.81697966 0.77964171 0.05121240 1
O O11 1 0.68547935 0.27739145 0.44951022 1
O O12 1 0.27689976 0.69045397 0.95178524 1
O O13 1 0.22195062 0.18853852 0.55057698 1
O O14 1 0.72310024 0.30954603 0.04821476 1
O O15 1 0.77804938 0.81146148 0.44942302 1
O O16 1 0.40258015 0.97303746 0.26835053 1
O O17 1 0.09034821 0.46834159 0.23177997 1
O O18 1 0.59741985 0.02696254 0.73164947 1
O O19 1 0.90965179 0.53165841 0.76822003 1
| 2 | 2 |
# generated using pymatgen
data_SrSmEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86793525
_cell_length_b 6.00897588
_cell_length_c 8.39480148
_cell_angle_alpha 89.90644348
_cell_angle_beta 89.62853927
_cell_angle_gamma 89.98323132
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSmEuSbO6
_chemical_formula_sum 'Sr2 Sm2 Eu2 Sb2 O12'
_cell_volume 295.99643517
_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 0.48751846 0.54729059 0.74908680 1.0
Sr Sr1 1 0.51248154 0.45270941 0.25091320 1.0
Sm Sm2 1 0.50000000 0.00000000 0.00000000 1.0
Sm Sm3 1 0.00000000 0.50000000 0.50000000 1.0
Eu Eu4 1 0.01332273 0.04874081 0.75114762 1.0
Eu Eu5 1 0.98667727 0.95125919 0.24885238 1.0
Sb Sb6 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.81697966 0.22035829 0.05121240 1.0
O O9 1 0.68547935 0.72260855 0.44951022 1.0
O O10 1 0.18302034 0.77964171 0.94878760 1.0
O O11 1 0.31452065 0.27739145 0.55048978 1.0
O O12 1 0.72310024 0.69045397 0.04821476 1.0
O O13 1 0.77804938 0.18853852 0.44942302 1.0
O O14 1 0.27689976 0.30954603 0.95178524 1.0
O O15 1 0.22195062 0.81146148 0.55057698 1.0
O O16 1 0.59741985 0.97303746 0.73164947 1.0
O O17 1 0.90965179 0.46834159 0.76822003 1.0
O O18 1 0.40258015 0.02696254 0.26835053 1.0
O O19 1 0.09034821 0.53165841 0.23177997 1.0
|
912 | 5,251 |
mp-1549
| -0.987788 | 0 |
TbPt3
| 0 |
['Tb', 'Pt']
|
# generated using pymatgen
data_TbPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13179400
_cell_length_b 4.13179400
_cell_length_c 4.13179400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbPt3
_chemical_formula_sum 'Tb1 Pt3'
_cell_volume 70.53683712
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 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
| 221 | 221 |
# generated using pymatgen
data_TbPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13179400
_cell_length_b 4.13179400
_cell_length_c 4.13179400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbPt3
_chemical_formula_sum 'Tb1 Pt3'
_cell_volume 70.53683712
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt1 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt2 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt3 1 0.00000000 0.50000000 0.50000000 1.0
|
913 | 14,212 |
mp-1225663
| -0.501803 | 0 |
DyGaCu
| 0 |
['Cu', 'Dy', 'Ga']
|
# generated using pymatgen
data_DyGaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37501700
_cell_length_b 5.46205977
_cell_length_c 5.70115717
_cell_angle_alpha 95.78141250
_cell_angle_beta 112.56277535
_cell_angle_gamma 66.39109773
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGaCu
_chemical_formula_sum 'Dy2 Ga2 Cu2'
_cell_volume 115.05451109
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.74270900 0.71934000 0.20475900 1
Dy Dy1 1 0.25729100 0.28066000 0.79524100 1
Ga Ga2 1 0.55205100 0.28052300 0.38462500 1
Ga Ga3 1 0.44794900 0.71947700 0.61537500 1
Cu Cu4 1 0.04797300 0.11765900 0.21360500 1
Cu Cu5 1 0.95202700 0.88234100 0.78639500 1
| 12 | 12 |
# generated using pymatgen
data_DyGaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.00977636
_cell_length_b 4.37501700
_cell_length_c 7.03350710
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.66334281
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGaCu
_chemical_formula_sum 'Dy4 Ga4 Cu4'
_cell_volume 230.10902227
_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 0.96205000 0.50000000 0.20475900 1.0
Dy Dy1 1 0.03795000 0.50000000 0.79524100 1.0
Dy Dy2 1 0.46205000 0.00000000 0.20475900 1.0
Dy Dy3 1 0.53795000 0.00000000 0.79524100 1.0
Ga Ga4 1 0.83257450 0.00000000 0.38462500 1.0
Ga Ga5 1 0.16742550 0.00000000 0.61537500 1.0
Ga Ga6 1 0.33257450 0.50000000 0.38462500 1.0
Ga Ga7 1 0.66742550 0.50000000 0.61537500 1.0
Cu Cu8 1 0.66563250 0.50000000 0.21360500 1.0
Cu Cu9 1 0.33436750 0.50000000 0.78639500 1.0
Cu Cu10 1 0.16563250 0.00000000 0.21360500 1.0
Cu Cu11 1 0.83436750 0.00000000 0.78639500 1.0
|
914 | 15,396 |
mp-640444
| -0.529998 | 0 |
Tb5NiPb3
| 0 |
['Ni', 'Pb', 'Tb']
|
# generated using pymatgen
data_Tb5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21050944
_cell_length_b 9.21050944
_cell_length_c 6.72054200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999601
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5NiPb3
_chemical_formula_sum 'Tb10 Ni2 Pb6'
_cell_volume 493.74447980
_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 0.23889600 0.23889600 0.75000000 1
Tb Tb1 1 0.00000000 0.76110400 0.75000000 1
Tb Tb2 1 0.23889600 0.00000000 0.25000000 1
Tb Tb3 1 0.76110400 0.00000000 0.75000000 1
Tb Tb4 1 0.33333300 0.66666700 0.50000000 1
Tb Tb5 1 0.66666700 0.33333300 0.50000000 1
Tb Tb6 1 0.76110400 0.76110400 0.25000000 1
Tb Tb7 1 0.00000000 0.23889600 0.25000000 1
Tb Tb8 1 0.33333300 0.66666700 0.00000000 1
Tb Tb9 1 0.66666700 0.33333300 0.00000000 1
Ni Ni10 1 0.00000000 0.00000000 0.00000000 1
Ni Ni11 1 0.00000000 0.00000000 0.50000000 1
Pb Pb12 1 0.60114500 0.00000000 0.25000000 1
Pb Pb13 1 0.00000000 0.60114500 0.25000000 1
Pb Pb14 1 0.60114500 0.60114500 0.75000000 1
Pb Pb15 1 0.39885500 0.39885500 0.25000000 1
Pb Pb16 1 0.00000000 0.39885500 0.75000000 1
Pb Pb17 1 0.39885500 0.00000000 0.75000000 1
| 193 | 193 |
# generated using pymatgen
data_Tb5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21050944
_cell_length_b 9.21050944
_cell_length_c 6.72054200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5NiPb3
_chemical_formula_sum 'Tb10 Ni2 Pb6'
_cell_volume 493.74445949
_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 0.23889600 0.23889600 0.75000000 1.0
Tb Tb1 1 0.00000000 0.76110400 0.75000000 1.0
Tb Tb2 1 0.23889600 0.00000000 0.25000000 1.0
Tb Tb3 1 0.76110400 0.00000000 0.75000000 1.0
Tb Tb4 1 0.33333333 0.66666667 0.50000000 1.0
Tb Tb5 1 0.66666667 0.33333333 0.50000000 1.0
Tb Tb6 1 0.76110400 0.76110400 0.25000000 1.0
Tb Tb7 1 0.00000000 0.23889600 0.25000000 1.0
Tb Tb8 1 0.33333333 0.66666667 0.00000000 1.0
Tb Tb9 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni10 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni11 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb12 1 0.60114500 0.00000000 0.25000000 1.0
Pb Pb13 1 0.00000000 0.60114500 0.25000000 1.0
Pb Pb14 1 0.60114500 0.60114500 0.75000000 1.0
Pb Pb15 1 0.39885500 0.39885500 0.25000000 1.0
Pb Pb16 1 0.00000000 0.39885500 0.75000000 1.0
Pb Pb17 1 0.39885500 0.00000000 0.75000000 1.0
|
915 | 8,662 |
mp-1207169
| -0.514892 | 0 |
CaH3Pd
| 0 |
['Ca', 'H', 'Pd']
|
# generated using pymatgen
data_CaH3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72707700
_cell_length_b 3.72707700
_cell_length_c 3.72707700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaH3Pd
_chemical_formula_sum 'Ca1 H3 Pd1'
_cell_volume 51.77321036
_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
H H1 1 0.50000000 0.00000000 0.00000000 1
H H2 1 0.00000000 0.50000000 0.00000000 1
H H3 1 0.00000000 0.00000000 0.50000000 1
Pd Pd4 1 0.00000000 0.00000000 0.00000000 1
| 221 | 221 |
# generated using pymatgen
data_CaH3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72707700
_cell_length_b 3.72707700
_cell_length_c 3.72707700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaH3Pd
_chemical_formula_sum 'Ca1 H3 Pd1'
_cell_volume 51.77321036
_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 1.0
H H1 1 0.50000000 0.00000000 0.00000000 1.0
H H2 1 0.00000000 0.50000000 0.00000000 1.0
H H3 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd4 1 0.00000000 0.00000000 0.00000000 1.0
|
916 | 332 |
mp-862842
| -0.54573 | 0 |
LiPm2Pt
| 0 |
['Li', 'Pm', 'Pt']
|
# generated using pymatgen
data_LiPm2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11990140
_cell_length_b 5.11990140
_cell_length_c 5.11990140
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPm2Pt
_chemical_formula_sum 'Li1 Pm2 Pt1'
_cell_volume 94.90078275
_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
Pm Pm1 1 0.25000000 0.25000000 0.25000000 1
Pm Pm2 1 0.75000000 0.75000000 0.75000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_LiPm2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24063400
_cell_length_b 7.24063400
_cell_length_c 7.24063400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPm2Pt
_chemical_formula_sum 'Li4 Pm8 Pt4'
_cell_volume 379.60313067
_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
Pm Pm4 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm5 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm6 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm7 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm8 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm9 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm10 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm11 1 0.25000000 0.75000000 0.25000000 1.0
Pt Pt12 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.50000000 0.00000000 1.0
|
917 | 31,115 |
mp-1185174
| -0.789883 | 0 |
LaEuAu2
| 0.022303 |
['Au', 'Eu', 'La']
|
# generated using pymatgen
data_LaEuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34861085
_cell_length_b 5.34861085
_cell_length_c 5.34861085
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaEuAu2
_chemical_formula_sum 'La1 Eu1 Au2'
_cell_volume 108.19520260
_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 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 |
# generated using pymatgen
data_LaEuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56407800
_cell_length_b 7.56407800
_cell_length_c 7.56407800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaEuAu2
_chemical_formula_sum 'La4 Eu4 Au8'
_cell_volume 432.78081105
_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 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
La La3 1 0.50000000 0.50000000 0.00000000 1.0
Eu Eu4 1 0.00000000 0.50000000 0.00000000 1.0
Eu Eu5 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu6 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
918 | 36,149 |
mp-1206446
| -3.513993 | 5.237 |
Rb3ErF6
| 0.038734 |
['Er', 'F', 'Rb']
|
# generated using pymatgen
data_Rb3ErF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94467607
_cell_length_b 6.94467607
_cell_length_c 6.94467607
_cell_angle_alpha 93.12790088
_cell_angle_beta 118.21083860
_cell_angle_gamma 118.21083860
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3ErF6
_chemical_formula_sum 'Rb3 Er1 F6'
_cell_volume 242.84556873
_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 0.50000000 0.75000000 0.25000000 1
Rb Rb1 1 0.50000000 0.25000000 0.75000000 1
Rb Rb2 1 0.00000000 0.50000000 0.50000000 1
Er Er3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.69888600 0.00000000 0.69888600 1
F F5 1 0.30111400 0.00000000 0.30111400 1
F F6 1 0.69888600 0.69888600 0.00000000 1
F F7 1 0.30111400 0.30111400 0.00000000 1
F F8 1 0.00000000 0.22842800 0.22842800 1
F F9 1 0.00000000 0.77157200 0.77157200 1
| 139 | 139 |
# generated using pymatgen
data_Rb3ErF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13162800
_cell_length_b 7.13162800
_cell_length_c 9.54954800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3ErF6
_chemical_formula_sum 'Rb6 Er2 F12'
_cell_volume 485.69113746
_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 0.00000000 0.50000000 0.25000000 1.0
Rb Rb1 1 0.50000000 0.00000000 0.25000000 1.0
Rb Rb2 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb3 1 0.50000000 0.00000000 0.75000000 1.0
Rb Rb4 1 0.00000000 0.50000000 0.75000000 1.0
Rb Rb5 1 0.50000000 0.50000000 0.00000000 1.0
Er Er6 1 0.00000000 0.00000000 0.00000000 1.0
Er Er7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.69888600 0.00000000 0.00000000 1.0
F F9 1 0.30111400 0.00000000 0.00000000 1.0
F F10 1 0.00000000 0.69888600 0.00000000 1.0
F F11 1 0.00000000 0.30111400 0.00000000 1.0
F F12 1 0.00000000 0.00000000 0.22842800 1.0
F F13 1 0.00000000 0.00000000 0.77157200 1.0
F F14 1 0.19888600 0.50000000 0.50000000 1.0
F F15 1 0.80111400 0.50000000 0.50000000 1.0
F F16 1 0.50000000 0.19888600 0.50000000 1.0
F F17 1 0.50000000 0.80111400 0.50000000 1.0
F F18 1 0.50000000 0.50000000 0.72842800 1.0
F F19 1 0.50000000 0.50000000 0.27157200 1.0
|
919 | 2,303 |
mp-23067
| -1.55225 | 1.3268 |
K2PdCl6
| 0 |
['K', 'Pd', 'Cl']
|
# generated using pymatgen
data_K2PdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06316094
_cell_length_b 7.06316094
_cell_length_c 7.06316094
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PdCl6
_chemical_formula_sum 'K2 Pd1 Cl6'
_cell_volume 249.16228743
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.76501900 0.76501900 0.23498100 1
Cl Cl4 1 0.76501900 0.23498100 0.76501900 1
Cl Cl5 1 0.23498100 0.76501900 0.23498100 1
Cl Cl6 1 0.23498100 0.23498100 0.76501900 1
Cl Cl7 1 0.23498100 0.76501900 0.76501900 1
Cl Cl8 1 0.76501900 0.23498100 0.23498100 1
| 225 | 225 |
# generated using pymatgen
data_K2PdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98881799
_cell_length_b 9.98881799
_cell_length_c 9.98881799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PdCl6
_chemical_formula_sum 'K8 Pd4 Cl24'
_cell_volume 996.64914809
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.75000000 1.0
K K1 1 0.75000000 0.25000000 0.25000000 1.0
K K2 1 0.75000000 0.75000000 0.25000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.25000000 0.25000000 0.25000000 1.0
K K5 1 0.25000000 0.25000000 0.75000000 1.0
K K6 1 0.25000000 0.75000000 0.75000000 1.0
K K7 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd9 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd10 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.76501900 0.00000000 0.00000000 1.0
Cl Cl13 1 0.00000000 0.50000000 0.26501900 1.0
Cl Cl14 1 0.00000000 0.50000000 0.73498100 1.0
Cl Cl15 1 0.73498100 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.76501900 0.00000000 1.0
Cl Cl17 1 0.00000000 0.23498100 0.00000000 1.0
Cl Cl18 1 0.76501900 0.50000000 0.50000000 1.0
Cl Cl19 1 0.00000000 0.00000000 0.76501900 1.0
Cl Cl20 1 0.00000000 0.00000000 0.23498100 1.0
Cl Cl21 1 0.73498100 0.00000000 0.50000000 1.0
Cl Cl22 1 0.00000000 0.26501900 0.50000000 1.0
Cl Cl23 1 0.00000000 0.73498100 0.50000000 1.0
Cl Cl24 1 0.26501900 0.00000000 0.50000000 1.0
Cl Cl25 1 0.50000000 0.50000000 0.76501900 1.0
Cl Cl26 1 0.50000000 0.50000000 0.23498100 1.0
Cl Cl27 1 0.23498100 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.76501900 0.50000000 1.0
Cl Cl29 1 0.50000000 0.23498100 0.50000000 1.0
Cl Cl30 1 0.26501900 0.50000000 0.00000000 1.0
Cl Cl31 1 0.50000000 0.00000000 0.26501900 1.0
Cl Cl32 1 0.50000000 0.00000000 0.73498100 1.0
Cl Cl33 1 0.23498100 0.00000000 0.00000000 1.0
Cl Cl34 1 0.50000000 0.26501900 0.00000000 1.0
Cl Cl35 1 0.50000000 0.73498100 0.00000000 1.0
|
920 | 21,261 |
mp-1295957
| -2.051823 | 1.1424 |
BaCoO3
| 0.001055 |
['Ba', 'Co', 'O']
|
# generated using pymatgen
data_BaCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72648266
_cell_length_b 5.72263780
_cell_length_c 9.70762787
_cell_angle_alpha 89.80945837
_cell_angle_beta 89.71405459
_cell_angle_gamma 59.96179190
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCoO3
_chemical_formula_sum 'Ba4 Co4 O12'
_cell_volume 275.39434450
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.33353900 0.33343000 0.49968200 1
Ba Ba1 1 0.33283300 0.33362900 0.00008900 1
Ba Ba2 1 0.66659700 0.66670200 0.24976200 1
Ba Ba3 1 0.66671900 0.66627300 0.75016100 1
Co Co4 1 0.00073500 0.99929500 0.62500800 1
Co Co5 1 0.99835800 0.00081100 0.87515400 1
Co Co6 1 0.99927000 0.00079200 0.12526400 1
Co Co7 1 0.00161100 0.99894300 0.37460400 1
O O8 1 0.85415500 0.85356400 0.49497700 1
O O9 1 0.85375500 0.85389500 0.99497100 1
O O10 1 0.70730300 0.14613900 0.24706400 1
O O11 1 0.70669500 0.14667000 0.74899500 1
O O12 1 0.29398600 0.85298500 0.50118400 1
O O13 1 0.29159500 0.85471000 0.00269200 1
O O14 1 0.85450200 0.29227400 0.50337700 1
O O15 1 0.85189100 0.29573900 0.00300500 1
O O16 1 0.14834200 0.70441400 0.24753100 1
O O17 1 0.14601800 0.70689500 0.74618800 1
O O18 1 0.14560500 0.14710100 0.25515200 1
O O19 1 0.14648400 0.14574200 0.75514100 1
| 12 | 12 |
# generated using pymatgen
data_BaCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.91713754
_cell_length_b 5.72125486
_cell_length_c 4.85381393
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.27506565
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCoO3
_chemical_formula_sum 'Ba4 Co4 O12'
_cell_volume 275.39480916
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.66647017 0.00000000 0.24992400 1.0
Ba Ba1 1 0.83352983 0.50000000 0.75007600 1.0
Ba Ba2 1 0.16647017 0.50000000 0.24992400 1.0
Ba Ba3 1 0.33352983 0.00000000 0.75007600 1.0
Co Co4 1 0.00000000 0.00000000 0.50000000 1.0
Co Co5 1 0.50000000 0.50000000 0.00000000 1.0
Co Co6 1 0.50000000 0.50000000 0.50000000 1.0
Co Co7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.64598567 0.50000000 0.24010100 1.0
O O9 1 0.57312617 0.71987483 0.74621200 1.0
O O10 1 0.92687383 0.78012517 0.25378800 1.0
O O11 1 0.92687383 0.21987483 0.25378800 1.0
O O12 1 0.57312617 0.28012517 0.74621200 1.0
O O13 1 0.85401433 0.00000000 0.75989900 1.0
O O14 1 0.14598567 0.00000000 0.24010100 1.0
O O15 1 0.07312617 0.21987483 0.74621200 1.0
O O16 1 0.42687383 0.28012517 0.25378800 1.0
O O17 1 0.42687383 0.71987483 0.25378800 1.0
O O18 1 0.07312617 0.78012517 0.74621200 1.0
O O19 1 0.35401433 0.50000000 0.75989900 1.0
|
921 | 22,967 |
mp-8945
| -3.552017 | 4.7737 |
YSnF7
| 0.003657 |
['F', 'Sn', 'Y']
|
# generated using pymatgen
data_YSnF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78755400
_cell_length_b 6.04903100
_cell_length_c 8.27261444
_cell_angle_alpha 76.80907510
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSnF7
_chemical_formula_sum 'Y2 Sn2 F14'
_cell_volume 281.97521264
_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
Y Y0 1 0.75363100 0.15426000 0.81101800 1
Y Y1 1 0.25363100 0.84574000 0.18898200 1
Sn Sn2 1 0.75994600 0.31480500 0.27410300 1
Sn Sn3 1 0.25994600 0.68519500 0.72589700 1
F F4 1 0.47165100 0.02762400 0.98720300 1
F F5 1 0.97165100 0.97237600 0.01279700 1
F F6 1 0.49214900 0.43655500 0.73596600 1
F F7 1 0.99214900 0.56344500 0.26403400 1
F F8 1 0.75556200 0.27218800 0.51979400 1
F F9 1 0.25556200 0.72781200 0.48020600 1
F F10 1 0.01673800 0.44281200 0.74291800 1
F F11 1 0.51673800 0.55718800 0.25708200 1
F F12 1 0.52693800 0.90244300 0.70514400 1
F F13 1 0.02693800 0.09755700 0.29485600 1
F F14 1 0.52382100 0.06814200 0.29637900 1
F F15 1 0.02382100 0.93185800 0.70362100 1
F F16 1 0.76146400 0.36930900 0.02749100 1
F F17 1 0.26146400 0.63069100 0.97250900 1
| 4 | 4 |
# generated using pymatgen
data_YSnF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04903100
_cell_length_b 5.78755400
_cell_length_c 8.27261444
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.19092490
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSnF7
_chemical_formula_sum 'Y2 Sn2 F14'
_cell_volume 281.97521258
_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
Y Y0 1 0.84574000 0.24636900 0.81101800 1.0
Y Y1 1 0.15426000 0.74636900 0.18898200 1.0
Sn Sn2 1 0.68519500 0.24005400 0.27410300 1.0
Sn Sn3 1 0.31480500 0.74005400 0.72589700 1.0
F F4 1 0.97237600 0.52834900 0.98720300 1.0
F F5 1 0.02762400 0.02834900 0.01279700 1.0
F F6 1 0.56344500 0.50785100 0.73596600 1.0
F F7 1 0.43655500 0.00785100 0.26403400 1.0
F F8 1 0.72781200 0.24443800 0.51979400 1.0
F F9 1 0.27218800 0.74443800 0.48020600 1.0
F F10 1 0.55718800 0.98326200 0.74291800 1.0
F F11 1 0.44281200 0.48326200 0.25708200 1.0
F F12 1 0.09755700 0.47306200 0.70514400 1.0
F F13 1 0.90244300 0.97306200 0.29485600 1.0
F F14 1 0.93185800 0.47617900 0.29637900 1.0
F F15 1 0.06814200 0.97617900 0.70362100 1.0
F F16 1 0.63069100 0.23853600 0.02749100 1.0
F F17 1 0.36930900 0.73853600 0.97250900 1.0
|
922 | 6,923 |
mp-7632
| -0.558124 | 0 |
NiMoP
| 0 |
['Ni', 'Mo', 'P']
|
# generated using pymatgen
data_NiMoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85716416
_cell_length_b 5.85716416
_cell_length_c 3.74992300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000178
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiMoP
_chemical_formula_sum 'Ni3 Mo3 P3'
_cell_volume 111.41092145
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.74903700 0.74903700 0.00000000 1
Ni Ni1 1 0.25096300 0.00000000 0.00000000 1
Ni Ni2 1 0.00000000 0.25096300 0.00000000 1
Mo Mo3 1 0.00000000 0.58617400 0.50000000 1
Mo Mo4 1 0.58617400 0.00000000 0.50000000 1
Mo Mo5 1 0.41382600 0.41382600 0.50000000 1
P P6 1 0.00000000 0.00000000 0.50000000 1
P P7 1 0.66666700 0.33333300 0.00000000 1
P P8 1 0.33333300 0.66666700 0.00000000 1
| 189 | 189 |
# generated using pymatgen
data_NiMoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85716416
_cell_length_b 5.85716416
_cell_length_c 3.74992300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiMoP
_chemical_formula_sum 'Ni3 Mo3 P3'
_cell_volume 111.41092355
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.74903700 0.74903700 0.00000000 1.0
Ni Ni1 1 0.25096300 0.00000000 0.00000000 1.0
Ni Ni2 1 0.00000000 0.25096300 0.00000000 1.0
Mo Mo3 1 0.00000000 0.58617400 0.50000000 1.0
Mo Mo4 1 0.58617400 0.00000000 0.50000000 1.0
Mo Mo5 1 0.41382600 0.41382600 0.50000000 1.0
P P6 1 0.00000000 0.00000000 0.50000000 1.0
P P7 1 0.66666667 0.33333333 0.00000000 1.0
P P8 1 0.33333333 0.66666667 0.00000000 1.0
|
923 | 19,729 |
mp-1798
| -0.028208 | 0 |
CeMg3
| 0 |
['Ce', 'Mg']
|
# generated using pymatgen
data_CeMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22276564
_cell_length_b 5.22276564
_cell_length_c 5.22276564
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg3
_chemical_formula_sum 'Ce1 Mg3'
_cell_volume 100.73644414
_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 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_CeMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38610600
_cell_length_b 7.38610600
_cell_length_c 7.38610600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg3
_chemical_formula_sum 'Ce4 Mg12'
_cell_volume 402.94577675
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg5 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg6 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg7 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg9 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg10 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg13 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg14 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.25000000 1.0
|
924 | 27,774 |
mp-1227296
| -0.379314 | 0 |
BiSbPt2
| 0.012913 |
['Bi', 'Pt', 'Sb']
|
# generated using pymatgen
data_BiSbPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31589054
_cell_length_b 4.31589054
_cell_length_c 5.60111000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000823
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiSbPt2
_chemical_formula_sum 'Bi1 Sb1 Pt2'
_cell_volume 90.35361642
_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
Bi Bi0 1 0.00000000 0.00000000 0.00000000 1
Sb Sb1 1 0.33333300 0.66666700 0.50000000 1
Pt Pt2 1 0.66666700 0.33333300 0.74456400 1
Pt Pt3 1 0.66666700 0.33333300 0.25543600 1
| 187 | 187 |
# generated using pymatgen
data_BiSbPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31589054
_cell_length_b 4.31589054
_cell_length_c 5.60111000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiSbPt2
_chemical_formula_sum 'Bi1 Sb1 Pt2'
_cell_volume 90.35362405
_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
Bi Bi0 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb1 1 0.33333333 0.66666667 0.50000000 1.0
Pt Pt2 1 0.66666667 0.33333333 0.74456400 1.0
Pt Pt3 1 0.66666667 0.33333333 0.25543600 1.0
|
925 | 43,584 |
mp-1113343
| -2.150024 | 2.1383 |
Rb2LaCuCl6
| 0.073231 |
['Cl', 'Cu', 'La', 'Rb']
|
# generated using pymatgen
data_Rb2LaCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52618154
_cell_length_b 7.52618154
_cell_length_c 7.52618154
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LaCuCl6
_chemical_formula_sum 'Rb2 La1 Cu1 Cl6'
_cell_volume 301.44568437
_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 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
La La2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.73981700 0.26018300 0.26018300 1
Cl Cl5 1 0.26018300 0.26018300 0.73981700 1
Cl Cl6 1 0.26018300 0.73981700 0.73981700 1
Cl Cl7 1 0.26018300 0.73981700 0.26018300 1
Cl Cl8 1 0.73981700 0.26018300 0.73981700 1
Cl Cl9 1 0.73981700 0.73981700 0.26018300 1
| 225 | 225 |
# generated using pymatgen
data_Rb2LaCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.64362801
_cell_length_b 10.64362801
_cell_length_c 10.64362801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LaCuCl6
_chemical_formula_sum 'Rb8 La4 Cu4 Cl24'
_cell_volume 1205.78273977
_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 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
La La8 1 0.00000000 0.00000000 0.00000000 1.0
La La9 1 0.00000000 0.50000000 0.50000000 1.0
La La10 1 0.50000000 0.00000000 0.50000000 1.0
La La11 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
Cl Cl16 1 0.00000000 0.26018300 0.00000000 1.0
Cl Cl17 1 0.76018300 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.73981700 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.76018300 1.0
Cl Cl20 1 0.00000000 0.50000000 0.23981700 1.0
Cl Cl21 1 0.73981700 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.76018300 0.50000000 1.0
Cl Cl23 1 0.76018300 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.23981700 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.26018300 1.0
Cl Cl26 1 0.00000000 0.00000000 0.73981700 1.0
Cl Cl27 1 0.73981700 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.26018300 0.50000000 1.0
Cl Cl29 1 0.26018300 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.73981700 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.26018300 1.0
Cl Cl32 1 0.50000000 0.50000000 0.73981700 1.0
Cl Cl33 1 0.23981700 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.76018300 0.00000000 1.0
Cl Cl35 1 0.26018300 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.23981700 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.76018300 1.0
Cl Cl38 1 0.50000000 0.00000000 0.23981700 1.0
Cl Cl39 1 0.23981700 0.50000000 0.00000000 1.0
|
926 | 28,489 |
mp-979044
| -0.585353 | 0 |
Tm2CuAu
| 0.013914 |
['Tm', 'Cu', 'Au']
|
# generated using pymatgen
data_Tm2CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93191848
_cell_length_b 4.93191848
_cell_length_c 4.93191848
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2CuAu
_chemical_formula_sum 'Tm2 Cu1 Au1'
_cell_volume 84.82671916
_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 0.25000000 0.25000000 0.25000000 1
Tm Tm1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_Tm2CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97478600
_cell_length_b 6.97478600
_cell_length_c 6.97478600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2CuAu
_chemical_formula_sum 'Tm8 Cu4 Au4'
_cell_volume 339.30687706
_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 0.75000000 0.25000000 0.75000000 1.0
Tm Tm1 1 0.75000000 0.25000000 0.25000000 1.0
Tm Tm2 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm3 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm4 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm5 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm6 1 0.25000000 0.75000000 0.75000000 1.0
Tm Tm7 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Au Au12 1 0.00000000 0.00000000 0.00000000 1.0
Au Au13 1 0.00000000 0.50000000 0.50000000 1.0
Au Au14 1 0.50000000 0.00000000 0.50000000 1.0
Au Au15 1 0.50000000 0.50000000 0.00000000 1.0
|
927 | 3,400 |
mp-571122
| -0.353158 | 0.4522 |
FeI2
| 0 |
['Fe', 'I']
|
# generated using pymatgen
data_FeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01087283
_cell_length_b 4.01087283
_cell_length_c 7.29005400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001367
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeI2
_chemical_formula_sum 'Fe1 I2'
_cell_volume 101.56383740
_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
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
I I1 1 0.33333300 0.66666700 0.22222700 1
I I2 1 0.66666700 0.33333300 0.77777300 1
| 164 | 164 |
# generated using pymatgen
data_FeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01087283
_cell_length_b 4.01087283
_cell_length_c 7.29005400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeI2
_chemical_formula_sum 'Fe1 I2'
_cell_volume 101.56385146
_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
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1.0
I I1 1 0.33333333 0.66666667 0.22222700 1.0
I I2 1 0.66666667 0.33333333 0.77777300 1.0
|
928 | 18,125 |
mp-1187939
| -0.486264 | 0 |
ZnSnRh2
| 0 |
['Rh', 'Sn', 'Zn']
|
# generated using pymatgen
data_ZnSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44286787
_cell_length_b 4.44286787
_cell_length_c 4.44286787
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSnRh2
_chemical_formula_sum 'Zn1 Sn1 Rh2'
_cell_volume 62.01192248
_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
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_ZnSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28316400
_cell_length_b 6.28316400
_cell_length_c 6.28316400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSnRh2
_chemical_formula_sum 'Zn4 Sn4 Rh8'
_cell_volume 248.04768964
_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
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
929 | 27,340 |
mp-31411
| -0.203342 | 0 |
Th(Al2Cr)4
| 0.011654 |
['Th', 'Al', 'Cr']
|
# generated using pymatgen
data_Th(Al2Cr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85313279
_cell_length_b 6.85313279
_cell_length_c 6.85313279
_cell_angle_alpha 97.72608549
_cell_angle_beta 97.72608549
_cell_angle_gamma 136.98081605
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(Al2Cr)4
_chemical_formula_sum 'Th1 Al8 Cr4'
_cell_volume 204.29413978
_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
Al Al1 1 0.50000000 0.27583200 0.77583200 1
Al Al2 1 0.27583200 0.50000000 0.77583200 1
Al Al3 1 0.72416800 0.50000000 0.22416800 1
Al Al4 1 0.50000000 0.72416800 0.22416800 1
Al Al5 1 0.00000000 0.34449700 0.34449700 1
Al Al6 1 0.00000000 0.65550300 0.65550300 1
Al Al7 1 0.65550300 0.00000000 0.65550300 1
Al Al8 1 0.34449700 0.00000000 0.34449700 1
Cr Cr9 1 0.00000000 0.00000000 0.50000000 1
Cr Cr10 1 0.00000000 0.50000000 0.00000000 1
Cr Cr11 1 0.50000000 0.00000000 0.00000000 1
Cr Cr12 1 0.50000000 0.50000000 0.50000000 1
| 139 | 139 |
# generated using pymatgen
data_Th(Al2Cr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01682000
_cell_length_b 9.01682000
_cell_length_c 5.02549800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(Al2Cr)4
_chemical_formula_sum 'Th2 Al16 Cr8'
_cell_volume 408.58828016
_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
Al Al2 1 0.27583200 0.50000000 0.00000000 1.0
Al Al3 1 0.00000000 0.77583200 0.50000000 1.0
Al Al4 1 0.00000000 0.22416800 0.50000000 1.0
Al Al5 1 0.72416800 0.50000000 0.00000000 1.0
Al Al6 1 0.84449700 0.50000000 0.50000000 1.0
Al Al7 1 0.15550300 0.50000000 0.50000000 1.0
Al Al8 1 0.00000000 0.65550300 0.00000000 1.0
Al Al9 1 0.00000000 0.34449700 0.00000000 1.0
Al Al10 1 0.77583200 0.00000000 0.50000000 1.0
Al Al11 1 0.50000000 0.27583200 0.00000000 1.0
Al Al12 1 0.50000000 0.72416800 0.00000000 1.0
Al Al13 1 0.22416800 0.00000000 0.50000000 1.0
Al Al14 1 0.34449700 0.00000000 0.00000000 1.0
Al Al15 1 0.65550300 0.00000000 0.00000000 1.0
Al Al16 1 0.50000000 0.15550300 0.50000000 1.0
Al Al17 1 0.50000000 0.84449700 0.50000000 1.0
Cr Cr18 1 0.75000000 0.75000000 0.75000000 1.0
Cr Cr19 1 0.25000000 0.75000000 0.75000000 1.0
Cr Cr20 1 0.25000000 0.75000000 0.25000000 1.0
Cr Cr21 1 0.75000000 0.75000000 0.25000000 1.0
Cr Cr22 1 0.25000000 0.25000000 0.25000000 1.0
Cr Cr23 1 0.75000000 0.25000000 0.25000000 1.0
Cr Cr24 1 0.75000000 0.25000000 0.75000000 1.0
Cr Cr25 1 0.25000000 0.25000000 0.75000000 1.0
|
930 | 5,611 |
mp-1183791
| -0.338333 | 0 |
DyLuAg2
| 0 |
['Ag', 'Dy', 'Lu']
|
# generated using pymatgen
data_DyLuAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10344420
_cell_length_b 5.10344420
_cell_length_c 5.10344420
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyLuAg2
_chemical_formula_sum 'Dy1 Lu1 Ag2'
_cell_volume 93.98858550
_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 0.50000000 0.50000000 0.50000000 1
Lu Lu1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_DyLuAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21736000
_cell_length_b 7.21736000
_cell_length_c 7.21736000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyLuAg2
_chemical_formula_sum 'Dy4 Lu4 Ag8'
_cell_volume 375.95434240
_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 0.00000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.25000000 1.0
|
931 | 7,011 |
mp-1025372
| -0.303009 | 0 |
Y2Cr2C3
| 0 |
['Y', 'Cr', 'C']
|
# generated using pymatgen
data_Y2Cr2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49667730
_cell_length_b 5.49667730
_cell_length_c 5.58001429
_cell_angle_alpha 75.01528876
_cell_angle_beta 75.01528876
_cell_angle_gamma 35.85268923
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Cr2C3
_chemical_formula_sum 'Y2 Cr2 C3'
_cell_volume 95.02853697
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.39422600 0.39422600 0.31764300 1
Y Y1 1 0.60577400 0.60577400 0.68235700 1
Cr Cr2 1 0.15667800 0.15667800 0.10887800 1
Cr Cr3 1 0.84332200 0.84332200 0.89112200 1
C C4 1 0.71404400 0.71404400 0.22841200 1
C C5 1 0.28595600 0.28595600 0.77158800 1
C C6 1 0.00000000 0.00000000 0.00000000 1
| 12 | 12 |
# generated using pymatgen
data_Y2Cr2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.45966000
_cell_length_b 3.38369000
_cell_length_c 5.58001429
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.76867526
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Cr2C3
_chemical_formula_sum 'Y4 Cr4 C6'
_cell_volume 190.05707391
_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
Y Y0 1 0.10577400 0.50000000 0.31764300 1.0
Y Y1 1 0.39422600 0.00000000 0.68235700 1.0
Y Y2 1 0.60577400 0.00000000 0.31764300 1.0
Y Y3 1 0.89422600 0.50000000 0.68235700 1.0
Cr Cr4 1 0.34332200 0.50000000 0.10887800 1.0
Cr Cr5 1 0.15667800 0.00000000 0.89112200 1.0
Cr Cr6 1 0.84332200 0.00000000 0.10887800 1.0
Cr Cr7 1 0.65667800 0.50000000 0.89112200 1.0
C C8 1 0.28595600 0.00000000 0.22841200 1.0
C C9 1 0.21404400 0.50000000 0.77158800 1.0
C C10 1 0.00000000 0.00000000 0.00000000 1.0
C C11 1 0.78595600 0.50000000 0.22841200 1.0
C C12 1 0.71404400 0.00000000 0.77158800 1.0
C C13 1 0.50000000 0.50000000 0.00000000 1.0
|
932 | 28,019 |
mp-1028663
| -0.998704 | 0.7894 |
WSeS
| 0.014388 |
['S', 'Se', 'W']
|
# generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25432378
_cell_length_b 3.25432378
_cell_length_c 36.89402600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999549
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSeS
_chemical_formula_sum 'W4 Se4 S4'
_cell_volume 338.38275330
_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
W W0 1 0.33333300 0.66666700 0.71817200 1
W W1 1 0.33333300 0.66666700 0.09392900 1
W W2 1 0.66666700 0.33333300 0.90607100 1
W W3 1 0.66666700 0.33333300 0.28182800 1
Se Se4 1 0.33333300 0.66666700 0.32807600 1
Se Se5 1 0.66666700 0.33333300 0.67192400 1
Se Se6 1 0.66666700 0.33333300 0.76443000 1
Se Se7 1 0.33333300 0.66666700 0.23557000 1
S S8 1 0.33333300 0.66666700 0.94804300 1
S S9 1 0.66666700 0.33333300 0.05195700 1
S S10 1 0.66666700 0.33333300 0.13590200 1
S S11 1 0.33333300 0.66666700 0.86409800 1
| 164 | 164 |
# generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25432378
_cell_length_b 3.25432378
_cell_length_c 36.89402600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSeS
_chemical_formula_sum 'W4 Se4 S4'
_cell_volume 338.38273830
_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
W W0 1 0.33333333 0.66666667 0.71817200 1.0
W W1 1 0.33333333 0.66666667 0.09392900 1.0
W W2 1 0.66666667 0.33333333 0.90607100 1.0
W W3 1 0.66666667 0.33333333 0.28182800 1.0
Se Se4 1 0.33333333 0.66666667 0.32807600 1.0
Se Se5 1 0.66666667 0.33333333 0.67192400 1.0
Se Se6 1 0.66666667 0.33333333 0.76443000 1.0
Se Se7 1 0.33333333 0.66666667 0.23557000 1.0
S S8 1 0.33333333 0.66666667 0.94804300 1.0
S S9 1 0.66666667 0.33333333 0.05195700 1.0
S S10 1 0.66666667 0.33333333 0.13590200 1.0
S S11 1 0.33333333 0.66666667 0.86409800 1.0
|
933 | 25,346 |
mp-32686
| -1.072464 | 0 |
CoO2
| 0.008335 |
['Co', 'O']
|
# generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81745300
_cell_length_b 4.94106581
_cell_length_c 4.83089991
_cell_angle_alpha 90.12399428
_cell_angle_beta 89.99976023
_cell_angle_gamma 89.99846204
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO2
_chemical_formula_sum 'Co2 O4'
_cell_volume 67.25186628
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.50000200 0.99999600 1
Co Co1 1 0.00000000 0.00000000 0.99999700 1
O O2 1 0.49999400 0.16741000 0.80565500 1
O O3 1 0.00000100 0.66739700 0.80563800 1
O O4 1 0.00000000 0.33260300 0.19436400 1
O O5 1 0.50000600 0.83258900 0.19435200 1
| 164 | 164 |
# generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84394852
_cell_length_b 2.84394852
_cell_length_c 4.83089991
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO2
_chemical_formula_sum 'Co1 O2'
_cell_volume 33.83780106
_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
Co Co0 1 0.00000000 0.00000000 0.00000000 1.0
O O1 1 0.33333333 0.66666667 0.80565000 1.0
O O2 1 0.66666667 0.33333333 0.19435000 1.0
|
934 | 42,530 |
mp-1094090
| 0.019014 | 0 |
Ni4N
| 0.066688 |
['N', 'Ni']
|
# generated using pymatgen
data_Ni4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71513900
_cell_length_b 3.71513900
_cell_length_c 3.71513900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni4N
_chemical_formula_sum 'Ni4 N1'
_cell_volume 51.27730620
_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
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1
Ni Ni2 1 0.50000000 0.00000000 0.50000000 1
Ni Ni3 1 0.00000000 0.50000000 0.50000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
| 221 | 221 |
# generated using pymatgen
data_Ni4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71513900
_cell_length_b 3.71513900
_cell_length_c 3.71513900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni4N
_chemical_formula_sum 'Ni4 N1'
_cell_volume 51.27730620
_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
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni2 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.50000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
|
935 | 8,837 |
mp-30491
| -0.069797 | 0 |
MgCd3
| 0 |
['Mg', 'Cd']
|
# generated using pymatgen
data_MgCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35733286
_cell_length_b 6.35733286
_cell_length_c 5.04217200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000890
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd3
_chemical_formula_sum 'Mg2 Cd6'
_cell_volume 176.48107905
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.66666700 0.33333300 0.75000000 1
Mg Mg1 1 0.33333300 0.66666700 0.25000000 1
Cd Cd2 1 0.66596200 0.83298100 0.75000000 1
Cd Cd3 1 0.33403800 0.16701900 0.25000000 1
Cd Cd4 1 0.83298100 0.16701900 0.25000000 1
Cd Cd5 1 0.16701900 0.33403800 0.75000000 1
Cd Cd6 1 0.16701900 0.83298100 0.75000000 1
Cd Cd7 1 0.83298100 0.66596200 0.25000000 1
| 194 | 194 |
# generated using pymatgen
data_MgCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35733286
_cell_length_b 6.35733286
_cell_length_c 5.04217200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd3
_chemical_formula_sum 'Mg2 Cd6'
_cell_volume 176.48109514
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.66666667 0.33333333 0.75000000 1.0
Mg Mg1 1 0.33333333 0.66666667 0.25000000 1.0
Cd Cd2 1 0.66596200 0.83298100 0.75000000 1.0
Cd Cd3 1 0.33403800 0.16701900 0.25000000 1.0
Cd Cd4 1 0.83298100 0.16701900 0.25000000 1.0
Cd Cd5 1 0.16701900 0.33403800 0.75000000 1.0
Cd Cd6 1 0.16701900 0.83298100 0.75000000 1.0
Cd Cd7 1 0.83298100 0.66596200 0.25000000 1.0
|
936 | 19,179 |
mp-1215629
| -0.897588 | 1.6198 |
Zn3PBr3
| 0 |
['Br', 'P', 'Zn']
|
# generated using pymatgen
data_Zn3PBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06378200
_cell_length_b 6.70679700
_cell_length_c 7.07275924
_cell_angle_alpha 88.95061438
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3PBr3
_chemical_formula_sum 'Zn3 P1 Br3'
_cell_volume 192.73544580
_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 0.47533000 0.70248300 1
Zn Zn1 1 0.50000000 0.49803800 0.12481700 1
Zn Zn2 1 0.50000000 0.02798300 0.84861400 1
P P3 1 0.50000000 0.37172400 0.82436400 1
Br Br4 1 0.00000000 0.87151900 0.67237900 1
Br Br5 1 0.50000000 0.86373600 0.16279100 1
Br Br6 1 0.00000000 0.38766900 0.33120300 1
| 6 | 6 |
# generated using pymatgen
data_Zn3PBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70679700
_cell_length_b 4.06378200
_cell_length_c 7.07275924
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.04938562
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3PBr3
_chemical_formula_sum 'Zn3 P1 Br3'
_cell_volume 192.73544587
_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 0.52467000 0.00000000 0.70248300 1.0
Zn Zn1 1 0.50196200 0.50000000 0.12481700 1.0
Zn Zn2 1 0.97201700 0.50000000 0.84861400 1.0
P P3 1 0.62827600 0.50000000 0.82436400 1.0
Br Br4 1 0.12848100 0.00000000 0.67237900 1.0
Br Br5 1 0.13626400 0.50000000 0.16279100 1.0
Br Br6 1 0.61233100 0.00000000 0.33120300 1.0
|
937 | 44,922 |
mp-756029
| -2.259993 | 1.9501 |
Zr2N2O
| 0.078469 |
['N', 'O', 'Zr']
|
# generated using pymatgen
data_Zr2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52936100
_cell_length_b 5.57643377
_cell_length_c 10.32857239
_cell_angle_alpha 75.46685797
_cell_angle_beta 74.92567409
_cell_angle_gamma 60.66498797
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2N2O
_chemical_formula_sum 'Zr8 N8 O4'
_cell_volume 265.17888547
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.69219900 0.68811000 0.96203100 1
Zr Zr1 1 0.83042900 0.81659300 0.53778800 1
Zr Zr2 1 0.41200700 0.44224600 0.71278500 1
Zr Zr3 1 0.92084300 0.95277200 0.21272100 1
Zr Zr4 1 0.08698700 0.06625500 0.78794400 1
Zr Zr5 1 0.56560300 0.57969300 0.28691800 1
Zr Zr6 1 0.20091000 0.16862300 0.46367300 1
Zr Zr7 1 0.31965300 0.30908500 0.03748600 1
N N8 1 0.08405100 0.67533900 0.87355900 1
N N9 1 0.41775900 0.82880300 0.62158900 1
N N10 1 0.38386900 0.07415700 0.87450300 1
N N11 1 0.11204300 0.42465200 0.62810100 1
N N12 1 0.16985000 0.86733200 0.37678000 1
N N13 1 0.62094700 0.91967100 0.12494400 1
N N14 1 0.57749000 0.17319900 0.36986100 1
N N15 1 0.92122500 0.32669700 0.12138000 1
O O16 1 0.67952200 0.37316900 0.87593500 1
O O17 1 0.81245900 0.12914000 0.62543600 1
O O18 1 0.87293400 0.56425900 0.37881600 1
O O19 1 0.31921800 0.62020400 0.12775000 1
| 1 | 1 |
# generated using pymatgen
data_Zr2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52936100
_cell_length_b 5.57643377
_cell_length_c 10.32857239
_cell_angle_alpha 75.46685797
_cell_angle_beta 74.92567409
_cell_angle_gamma 60.66498797
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2N2O
_chemical_formula_sum 'Zr8 N8 O4'
_cell_volume 265.17888556
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.69219900 0.68811000 0.96203100 1.0
Zr Zr1 1 0.83042900 0.81659300 0.53778800 1.0
Zr Zr2 1 0.41200700 0.44224600 0.71278500 1.0
Zr Zr3 1 0.92084300 0.95277200 0.21272100 1.0
Zr Zr4 1 0.08698700 0.06625500 0.78794400 1.0
Zr Zr5 1 0.56560300 0.57969300 0.28691800 1.0
Zr Zr6 1 0.20091000 0.16862300 0.46367300 1.0
Zr Zr7 1 0.31965300 0.30908500 0.03748600 1.0
N N8 1 0.08405100 0.67533900 0.87355900 1.0
N N9 1 0.41775900 0.82880300 0.62158900 1.0
N N10 1 0.38386900 0.07415700 0.87450300 1.0
N N11 1 0.11204300 0.42465200 0.62810100 1.0
N N12 1 0.16985000 0.86733200 0.37678000 1.0
N N13 1 0.62094700 0.91967100 0.12494400 1.0
N N14 1 0.57749000 0.17319900 0.36986100 1.0
N N15 1 0.92122500 0.32669700 0.12138000 1.0
O O16 1 0.67952200 0.37316900 0.87593500 1.0
O O17 1 0.81245900 0.12914000 0.62543600 1.0
O O18 1 0.87293400 0.56425900 0.37881600 1.0
O O19 1 0.31921800 0.62020400 0.12775000 1.0
|
938 | 43,317 |
mp-554775
| -2.072769 | 0 |
CaCuO2
| 0.069715 |
['Ca', 'Cu', 'O']
|
# generated using pymatgen
data_CaCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20286300
_cell_length_b 5.46027100
_cell_length_c 11.13506600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCuO2
_chemical_formula_sum 'Ca4 Cu4 O8'
_cell_volume 194.73560125
_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 0.50462800 0.97555700 0.86270600 1
Ca Ca1 1 0.49537200 0.47555700 0.63729400 1
Ca Ca2 1 0.50462800 0.02444300 0.13729400 1
Ca Ca3 1 0.49537200 0.52444300 0.36270600 1
Cu Cu4 1 0.00707200 0.48498700 0.87811700 1
Cu Cu5 1 0.99292800 0.01501300 0.37811700 1
Cu Cu6 1 0.99292800 0.98498700 0.62188300 1
Cu Cu7 1 0.00707200 0.51501300 0.12188300 1
O O8 1 0.99901500 0.77329900 0.24569100 1
O O9 1 0.01554900 0.75649400 0.99389700 1
O O10 1 0.00098500 0.27329900 0.25430900 1
O O11 1 0.99901500 0.22670100 0.75430900 1
O O12 1 0.00098500 0.72670100 0.74569100 1
O O13 1 0.98445100 0.74350600 0.49389700 1
O O14 1 0.01554900 0.24350600 0.00610300 1
O O15 1 0.98445100 0.25649400 0.50610300 1
| 18 | 18 |
# generated using pymatgen
data_CaCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20286300
_cell_length_b 5.46027100
_cell_length_c 11.13506600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCuO2
_chemical_formula_sum 'Ca4 Cu4 O8'
_cell_volume 194.73560125
_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 0.50462800 0.97555700 0.86270600 1.0
Ca Ca1 1 0.49537200 0.47555700 0.63729400 1.0
Ca Ca2 1 0.50462800 0.02444300 0.13729400 1.0
Ca Ca3 1 0.49537200 0.52444300 0.36270600 1.0
Cu Cu4 1 0.00707200 0.48498700 0.87811700 1.0
Cu Cu5 1 0.99292800 0.01501300 0.37811700 1.0
Cu Cu6 1 0.99292800 0.98498700 0.62188300 1.0
Cu Cu7 1 0.00707200 0.51501300 0.12188300 1.0
O O8 1 0.99901500 0.77329900 0.24569100 1.0
O O9 1 0.01554900 0.75649400 0.99389700 1.0
O O10 1 0.00098500 0.27329900 0.25430900 1.0
O O11 1 0.99901500 0.22670100 0.75430900 1.0
O O12 1 0.00098500 0.72670100 0.74569100 1.0
O O13 1 0.98445100 0.74350600 0.49389700 1.0
O O14 1 0.01554900 0.24350600 0.00610300 1.0
O O15 1 0.98445100 0.25649400 0.50610300 1.0
|
939 | 31,952 |
mp-867213
| -0.60536 | 0 |
Er2OsPd
| 0.022984 |
['Er', 'Os', 'Pd']
|
# generated using pymatgen
data_Er2OsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83833714
_cell_length_b 4.83833714
_cell_length_c 4.83833714
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2OsPd
_chemical_formula_sum 'Er2 Os1 Pd1'
_cell_volume 80.08909442
_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
Er Er0 1 0.75000000 0.75000000 0.75000000 1
Er Er1 1 0.25000000 0.25000000 0.25000000 1
Os Os2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 |
# generated using pymatgen
data_Er2OsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84244200
_cell_length_b 6.84244200
_cell_length_c 6.84244200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2OsPd
_chemical_formula_sum 'Er8 Os4 Pd4'
_cell_volume 320.35637807
_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 0.75000000 0.25000000 0.25000000 1.0
Er Er1 1 0.75000000 0.25000000 0.75000000 1.0
Er Er2 1 0.75000000 0.75000000 0.75000000 1.0
Er Er3 1 0.75000000 0.75000000 0.25000000 1.0
Er Er4 1 0.25000000 0.25000000 0.75000000 1.0
Er Er5 1 0.25000000 0.25000000 0.25000000 1.0
Er Er6 1 0.25000000 0.75000000 0.25000000 1.0
Er Er7 1 0.25000000 0.75000000 0.75000000 1.0
Os Os8 1 0.00000000 0.00000000 0.00000000 1.0
Os Os9 1 0.00000000 0.50000000 0.50000000 1.0
Os Os10 1 0.50000000 0.00000000 0.50000000 1.0
Os Os11 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.00000000 0.00000000 1.0
|
940 | 39,544 |
mp-1094580
| -0.007028 | 0 |
LiMg
| 0.052958 |
['Li', 'Mg']
|
# generated using pymatgen
data_LiMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16456999
_cell_length_b 3.16456999
_cell_length_c 15.02943000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999978
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg
_chemical_formula_sum 'Li3 Mg3'
_cell_volume 130.34745412
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.66624300 1
Li Li1 1 0.66666700 0.33333300 0.50000000 1
Li Li2 1 0.00000000 0.00000000 0.33375700 1
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1
Mg Mg4 1 0.66666700 0.33333300 0.83127400 1
Mg Mg5 1 0.66666700 0.33333300 0.16872600 1
| 187 | 187 |
# generated using pymatgen
data_LiMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16456999
_cell_length_b 3.16456999
_cell_length_c 15.02943000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg
_chemical_formula_sum 'Li3 Mg3'
_cell_volume 130.34745386
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.66624300 1.0
Li Li1 1 0.66666667 0.33333333 0.50000000 1.0
Li Li2 1 0.00000000 0.00000000 0.33375700 1.0
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg4 1 0.66666667 0.33333333 0.83127400 1.0
Mg Mg5 1 0.66666667 0.33333333 0.16872600 1.0
|
941 | 12,148 |
mp-1208946
| -2.222434 | 0 |
Sr2FeIrO6
| 0 |
['Fe', 'Ir', 'O', 'Sr']
|
# generated using pymatgen
data_Sr2FeIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61332800
_cell_length_b 5.61376026
_cell_length_c 5.61924563
_cell_angle_alpha 60.43173026
_cell_angle_beta 60.12053478
_cell_angle_gamma 60.24995874
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2FeIrO6
_chemical_formula_sum 'Sr2 Fe1 Ir1 O6'
_cell_volume 125.96547485
_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 0.75005600 0.75032300 0.74956600 1
Sr Sr1 1 0.24994400 0.24967700 0.25043400 1
Fe Fe2 1 0.50000000 0.50000000 0.50000000 1
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.77841900 0.23834000 0.72560300 1
O O5 1 0.22158100 0.76166000 0.27439700 1
O O6 1 0.24372300 0.71024400 0.79350600 1
O O7 1 0.75627700 0.28975600 0.20649400 1
O O8 1 0.72048800 0.78339700 0.26589700 1
O O9 1 0.27951200 0.21660300 0.73410300 1
| 2 | 2 |
# generated using pymatgen
data_Sr2FeIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61332800
_cell_length_b 5.61376026
_cell_length_c 5.61924563
_cell_angle_alpha 60.43173026
_cell_angle_beta 60.12053478
_cell_angle_gamma 60.24995874
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2FeIrO6
_chemical_formula_sum 'Sr2 Fe1 Ir1 O6'
_cell_volume 125.96547474
_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 0.75005600 0.75032300 0.74956600 1.0
Sr Sr1 1 0.24994400 0.24967700 0.25043400 1.0
Fe Fe2 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.77841900 0.23834000 0.72560300 1.0
O O5 1 0.22158100 0.76166000 0.27439700 1.0
O O6 1 0.24372300 0.71024400 0.79350600 1.0
O O7 1 0.75627700 0.28975600 0.20649400 1.0
O O8 1 0.72048800 0.78339700 0.26589700 1.0
O O9 1 0.27951200 0.21660300 0.73410300 1.0
|
942 | 4,573 |
mp-1104873
| -0.429026 | 0 |
Tm(Al2Fe)4
| 0 |
['Al', 'Fe', 'Tm']
|
# generated using pymatgen
data_Tm(Al2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02886400
_cell_length_b 6.62755142
_cell_length_c 6.62755142
_cell_angle_alpha 81.72425021
_cell_angle_beta 67.70404780
_cell_angle_gamma 67.70404780
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(Al2Fe)4
_chemical_formula_sum 'Tm1 Al8 Fe4'
_cell_volume 189.09569366
_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 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.00000000 0.66216600 0.33783400 1
Al Al2 1 0.00000000 0.33783400 0.66216600 1
Al Al3 1 0.66216600 0.33783400 0.33783400 1
Al Al4 1 0.33783400 0.66216600 0.66216600 1
Al Al5 1 0.50000000 0.21936400 0.78063600 1
Al Al6 1 0.50000000 0.78063600 0.21936400 1
Al Al7 1 0.71936400 0.78063600 0.78063600 1
Al Al8 1 0.28063600 0.21936400 0.21936400 1
Fe Fe9 1 0.50000000 0.50000000 0.00000000 1
Fe Fe10 1 0.00000000 0.50000000 0.00000000 1
Fe Fe11 1 0.00000000 0.00000000 0.50000000 1
Fe Fe12 1 0.50000000 0.00000000 0.50000000 1
| 139 | 139 |
# generated using pymatgen
data_Tm(Al2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67203200
_cell_length_b 8.67203200
_cell_length_c 5.02886400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(Al2Fe)4
_chemical_formula_sum 'Tm2 Al16 Fe8'
_cell_volume 378.19138762
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.66216600 0.00000000 0.00000000 1.0
Al Al3 1 0.33783400 0.00000000 0.00000000 1.0
Al Al4 1 0.50000000 0.83783400 0.50000000 1.0
Al Al5 1 0.50000000 0.16216600 0.50000000 1.0
Al Al6 1 0.21936400 0.00000000 0.50000000 1.0
Al Al7 1 0.78063600 0.00000000 0.50000000 1.0
Al Al8 1 0.50000000 0.28063600 0.00000000 1.0
Al Al9 1 0.50000000 0.71936400 0.00000000 1.0
Al Al10 1 0.16216600 0.50000000 0.50000000 1.0
Al Al11 1 0.83783400 0.50000000 0.50000000 1.0
Al Al12 1 0.00000000 0.33783400 0.00000000 1.0
Al Al13 1 0.00000000 0.66216600 0.00000000 1.0
Al Al14 1 0.71936400 0.50000000 0.00000000 1.0
Al Al15 1 0.28063600 0.50000000 0.00000000 1.0
Al Al16 1 0.00000000 0.78063600 0.50000000 1.0
Al Al17 1 0.00000000 0.21936400 0.50000000 1.0
Fe Fe18 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe19 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe20 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe21 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe22 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe23 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe24 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe25 1 0.75000000 0.25000000 0.25000000 1.0
|
943 | 2,337 |
mp-3284
| -0.963023 | 0 |
CeSi2Pt
| 0 |
['Ce', 'Pt', 'Si']
|
# generated using pymatgen
data_CeSi2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59967238
_cell_length_b 8.59967238
_cell_length_c 4.24702100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.25503350
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSi2Pt
_chemical_formula_sum 'Ce2 Si4 Pt2'
_cell_volume 151.04752210
_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 0.39641700 0.60358300 0.25000000 1
Ce Ce1 1 0.60358300 0.39641700 0.75000000 1
Si Si2 1 0.03447300 0.96552700 0.25000000 1
Si Si3 1 0.96552700 0.03447300 0.75000000 1
Si Si4 1 0.25074200 0.74925800 0.75000000 1
Si Si5 1 0.74925800 0.25074200 0.25000000 1
Pt Pt6 1 0.82102000 0.17898000 0.75000000 1
Pt Pt7 1 0.17898000 0.82102000 0.25000000 1
| 63 | 63 |
# generated using pymatgen
data_CeSi2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26930200
_cell_length_b 16.66104800
_cell_length_c 4.24702100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSi2Pt
_chemical_formula_sum 'Ce4 Si8 Pt4'
_cell_volume 302.09504432
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.10358300 0.75000000 1.0
Ce Ce1 1 0.00000000 0.39641700 0.25000000 1.0
Ce Ce2 1 0.00000000 0.60358300 0.75000000 1.0
Ce Ce3 1 0.50000000 0.89641700 0.25000000 1.0
Si Si4 1 0.50000000 0.46552700 0.75000000 1.0
Si Si5 1 0.00000000 0.03447300 0.25000000 1.0
Si Si6 1 0.50000000 0.24925800 0.25000000 1.0
Si Si7 1 0.00000000 0.25074200 0.75000000 1.0
Si Si8 1 0.00000000 0.96552700 0.75000000 1.0
Si Si9 1 0.50000000 0.53447300 0.25000000 1.0
Si Si10 1 0.00000000 0.74925800 0.25000000 1.0
Si Si11 1 0.50000000 0.75074200 0.75000000 1.0
Pt Pt12 1 0.00000000 0.17898000 0.25000000 1.0
Pt Pt13 1 0.50000000 0.32102000 0.75000000 1.0
Pt Pt14 1 0.50000000 0.67898000 0.25000000 1.0
Pt Pt15 1 0.00000000 0.82102000 0.75000000 1.0
|
944 | 25,965 |
mp-864959
| -0.264381 | 0 |
Dy2CuOs
| 0.008888 |
['Dy', 'Cu', 'Os']
|
# generated using pymatgen
data_Dy2CuOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85264049
_cell_length_b 4.85264049
_cell_length_c 4.85264049
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2CuOs
_chemical_formula_sum 'Dy2 Cu1 Os1'
_cell_volume 80.80148753
_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 0.75000000 0.75000000 0.75000000 1
Dy Dy1 1 0.25000000 0.25000000 0.25000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_Dy2CuOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86266999
_cell_length_b 6.86266999
_cell_length_c 6.86266999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2CuOs
_chemical_formula_sum 'Dy8 Cu4 Os4'
_cell_volume 323.20594932
_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 0.25000000 0.75000000 1.0
Dy Dy2 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy3 1 0.75000000 0.75000000 0.25000000 1.0
Dy Dy4 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy5 1 0.25000000 0.25000000 0.25000000 1.0
Dy Dy6 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy7 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
|
945 | 24,391 |
mp-558610
| -2.519611 | 0 |
Sc(ReO3)2
| 0.006406 |
['O', 'Re', 'Sc']
|
# generated using pymatgen
data_Sc(ReO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86713800
_cell_length_b 5.66547300
_cell_length_c 7.57549283
_cell_angle_alpha 82.19542226
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(ReO3)2
_chemical_formula_sum 'Sc2 Re4 O12'
_cell_volume 206.95651660
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.00000000 0.50000000 1
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1
Re Re2 1 0.99127500 0.12919600 0.84969500 1
Re Re3 1 0.00872500 0.87080400 0.15030500 1
Re Re4 1 0.50872500 0.62919600 0.84969500 1
Re Re5 1 0.49127500 0.37080400 0.15030500 1
O O6 1 0.32462400 0.67427500 0.61709000 1
O O7 1 0.23066600 0.84179000 0.92990500 1
O O8 1 0.21643200 0.57789000 0.24716700 1
O O9 1 0.82462400 0.82572500 0.38291000 1
O O10 1 0.71643200 0.92211000 0.75283300 1
O O11 1 0.78356800 0.42211000 0.75283300 1
O O12 1 0.67537600 0.32572500 0.38291000 1
O O13 1 0.28356800 0.07789000 0.24716700 1
O O14 1 0.26933400 0.34179000 0.92990500 1
O O15 1 0.17537600 0.17427500 0.61709000 1
O O16 1 0.76933400 0.15821000 0.07009500 1
O O17 1 0.73066600 0.65821000 0.07009500 1
| 14 | 14 |
# generated using pymatgen
data_Sc(ReO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66547300
_cell_length_b 4.86713800
_cell_length_c 7.57549283
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.80457774
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(ReO3)2
_chemical_formula_sum 'Sc2 Re4 O12'
_cell_volume 206.95651647
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc1 1 0.50000000 0.00000000 0.50000000 1.0
Re Re2 1 0.87080400 0.99127500 0.84969500 1.0
Re Re3 1 0.12919600 0.00872500 0.15030500 1.0
Re Re4 1 0.37080400 0.50872500 0.84969500 1.0
Re Re5 1 0.62919600 0.49127500 0.15030500 1.0
O O6 1 0.32572500 0.32462400 0.61709000 1.0
O O7 1 0.15821000 0.23066600 0.92990500 1.0
O O8 1 0.42211000 0.21643200 0.24716700 1.0
O O9 1 0.17427500 0.82462400 0.38291000 1.0
O O10 1 0.07789000 0.71643200 0.75283300 1.0
O O11 1 0.57789000 0.78356800 0.75283300 1.0
O O12 1 0.67427500 0.67537600 0.38291000 1.0
O O13 1 0.92211000 0.28356800 0.24716700 1.0
O O14 1 0.65821000 0.26933400 0.92990500 1.0
O O15 1 0.82572500 0.17537600 0.61709000 1.0
O O16 1 0.84179000 0.76933400 0.07009500 1.0
O O17 1 0.34179000 0.73066600 0.07009500 1.0
|
946 | 17,973 |
mp-8896
| -0.554651 | 0 |
Sr2B4Rh5
| 0 |
['Sr', 'B', 'Rh']
|
# generated using pymatgen
data_Sr2B4Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60485498
_cell_length_b 6.31883118
_cell_length_c 5.79067902
_cell_angle_alpha 77.67109411
_cell_angle_beta 54.26552511
_cell_angle_gamma 48.06338078
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2B4Rh5
_chemical_formula_sum 'Sr2 B4 Rh5'
_cell_volume 160.66291693
_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 0.85560200 0.85560200 0.14439800 1
Sr Sr1 1 0.14439800 0.14439800 0.85560200 1
B B2 1 0.79315000 0.46302900 0.53697100 1
B B3 1 0.20685000 0.53697100 0.46302900 1
B B4 1 0.53697100 0.20685000 0.79315000 1
B B5 1 0.46302900 0.79315000 0.20685000 1
Rh Rh6 1 0.50000000 0.50000000 0.50000000 1
Rh Rh7 1 0.50000000 0.50000000 0.00000000 1
Rh Rh8 1 0.00000000 0.00000000 0.50000000 1
Rh Rh9 1 0.75000000 0.75000000 0.75000000 1
Rh Rh10 1 0.25000000 0.25000000 0.25000000 1
| 69 | 69 |
# generated using pymatgen
data_Sr2B4Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59030800
_cell_length_b 10.14279599
_cell_length_c 11.33397399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2B4Rh5
_chemical_formula_sum 'Sr8 B16 Rh20'
_cell_volume 642.65166634
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.14439800 1.0
Sr Sr1 1 0.50000000 0.00000000 0.35560200 1.0
Sr Sr2 1 0.00000000 0.50000000 0.64439800 1.0
Sr Sr3 1 0.50000000 0.50000000 0.85560200 1.0
Sr Sr4 1 0.50000000 0.00000000 0.64439800 1.0
Sr Sr5 1 0.00000000 0.00000000 0.85560200 1.0
Sr Sr6 1 0.50000000 0.50000000 0.14439800 1.0
Sr Sr7 1 0.00000000 0.50000000 0.35560200 1.0
B B8 1 0.50000000 0.33493950 0.37191050 1.0
B B9 1 0.50000000 0.16506050 0.12808950 1.0
B B10 1 0.00000000 0.33493950 0.12808950 1.0
B B11 1 0.00000000 0.16506050 0.37191050 1.0
B B12 1 0.50000000 0.83493950 0.87191050 1.0
B B13 1 0.50000000 0.66506050 0.62808950 1.0
B B14 1 0.00000000 0.83493950 0.62808950 1.0
B B15 1 0.00000000 0.66506050 0.87191050 1.0
B B16 1 0.00000000 0.33493950 0.87191050 1.0
B B17 1 0.00000000 0.16506050 0.62808950 1.0
B B18 1 0.50000000 0.33493950 0.62808950 1.0
B B19 1 0.50000000 0.16506050 0.87191050 1.0
B B20 1 0.00000000 0.83493950 0.37191050 1.0
B B21 1 0.00000000 0.66506050 0.12808950 1.0
B B22 1 0.50000000 0.83493950 0.12808950 1.0
B B23 1 0.50000000 0.66506050 0.37191050 1.0
Rh Rh24 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh25 1 0.25000000 0.25000000 0.00000000 1.0
Rh Rh26 1 0.75000000 0.25000000 0.00000000 1.0
Rh Rh27 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh28 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh29 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh30 1 0.25000000 0.75000000 0.50000000 1.0
Rh Rh31 1 0.75000000 0.75000000 0.50000000 1.0
Rh Rh32 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh33 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh34 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh35 1 0.75000000 0.25000000 0.50000000 1.0
Rh Rh36 1 0.25000000 0.25000000 0.50000000 1.0
Rh Rh37 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh38 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh39 1 0.00000000 0.50000000 0.00000000 1.0
Rh Rh40 1 0.75000000 0.75000000 0.00000000 1.0
Rh Rh41 1 0.25000000 0.75000000 0.00000000 1.0
Rh Rh42 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh43 1 0.75000000 0.75000000 0.25000000 1.0
|
947 | 25,525 |
mp-1078049
| -1.010361 | 1.9339 |
Zn(GaS2)2
| 0.009071 |
['Ga', 'S', 'Zn']
|
# generated using pymatgen
data_Zn(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24256500
_cell_length_b 5.24256500
_cell_length_c 5.45554500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(GaS2)2
_chemical_formula_sum 'Zn1 Ga2 S4'
_cell_volume 149.94285988
_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
Ga Ga1 1 0.00000000 0.50000000 0.50000000 1
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1
S S3 1 0.73782900 0.73782900 0.24515900 1
S S4 1 0.26217100 0.26217100 0.24515900 1
S S5 1 0.26217100 0.73782900 0.75484100 1
S S6 1 0.73782900 0.26217100 0.75484100 1
| 111 | 111 |
# generated using pymatgen
data_Zn(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24256500
_cell_length_b 5.24256500
_cell_length_c 5.45554500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(GaS2)2
_chemical_formula_sum 'Zn1 Ga2 S4'
_cell_volume 149.94285988
_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
Ga Ga1 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1.0
S S3 1 0.73782900 0.73782900 0.24515900 1.0
S S4 1 0.26217100 0.26217100 0.24515900 1.0
S S5 1 0.26217100 0.73782900 0.75484100 1.0
S S6 1 0.73782900 0.26217100 0.75484100 1.0
|
948 | 9,305 |
mp-30392
| -0.476926 | 0 |
Li2InAu
| 0 |
['Li', 'In', 'Au']
|
# generated using pymatgen
data_Li2InAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63189731
_cell_length_b 4.63189731
_cell_length_c 4.63189731
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2InAu
_chemical_formula_sum 'Li2 In1 Au1'
_cell_volume 70.26867596
_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
In In2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
| 216 | 216 |
# generated using pymatgen
data_Li2InAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55049200
_cell_length_b 6.55049200
_cell_length_c 6.55049200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2InAu
_chemical_formula_sum 'Li8 In4 Au4'
_cell_volume 281.07470324
_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
In In8 1 0.00000000 0.00000000 0.00000000 1.0
In In9 1 0.00000000 0.50000000 0.50000000 1.0
In In10 1 0.50000000 0.00000000 0.50000000 1.0
In In11 1 0.50000000 0.50000000 0.00000000 1.0
Au Au12 1 0.75000000 0.75000000 0.25000000 1.0
Au Au13 1 0.75000000 0.25000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.75000000 1.0
Au Au15 1 0.25000000 0.25000000 0.25000000 1.0
|
949 | 18,302 |
mp-27487
| -1.207741 | 2.2803 |
Li2ThN2
| 0 |
['Li', 'N', 'Th']
|
# generated using pymatgen
data_Li2ThN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69915457
_cell_length_b 3.69915457
_cell_length_c 5.54453800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001028
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2ThN2
_chemical_formula_sum 'Li2 Th1 N2'
_cell_volume 65.70537672
_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 0.33333300 0.66666700 0.40357700 1
Li Li1 1 0.66666700 0.33333300 0.59642300 1
Th Th2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.33333300 0.66666700 0.77285600 1
N N4 1 0.66666700 0.33333300 0.22714400 1
| 164 | 164 |
# generated using pymatgen
data_Li2ThN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69915457
_cell_length_b 3.69915457
_cell_length_c 5.54453800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2ThN2
_chemical_formula_sum 'Li2 Th1 N2'
_cell_volume 65.70538336
_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 0.33333333 0.66666667 0.40357700 1.0
Li Li1 1 0.66666667 0.33333333 0.59642300 1.0
Th Th2 1 0.00000000 0.00000000 0.00000000 1.0
N N3 1 0.33333333 0.66666667 0.77285600 1.0
N N4 1 0.66666667 0.33333333 0.22714400 1.0
|
950 | 38,039 |
mp-1101381
| -2.296867 | 1.4817 |
SbOF3
| 0.046806 |
['F', 'O', 'Sb']
|
# generated using pymatgen
data_SbOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31880916
_cell_length_b 5.31880916
_cell_length_c 5.31880916
_cell_angle_alpha 138.06621856
_cell_angle_beta 134.22002000
_cell_angle_gamma 63.81102294
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbOF3
_chemical_formula_sum 'Sb1 O1 F3'
_cell_volume 71.11374127
_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
Sb Sb0 1 0.00000000 0.00000000 0.00000000 1
O O1 1 0.00000000 0.50000000 0.50000000 1
F F2 1 0.79066100 0.79066100 0.00000000 1
F F3 1 0.50000000 0.00000000 0.50000000 1
F F4 1 0.20933900 0.20933900 0.00000000 1
| 71 | 71 |
# generated using pymatgen
data_SbOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80644200
_cell_length_b 4.13764000
_cell_length_c 9.03049600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbOF3
_chemical_formula_sum 'Sb2 O2 F6'
_cell_volume 142.22748263
_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
Sb Sb0 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.00000000 0.00000000 1.0
O O3 1 0.00000000 0.50000000 0.50000000 1.0
F F4 1 0.00000000 0.00000000 0.20933900 1.0
F F5 1 0.00000000 0.50000000 0.00000000 1.0
F F6 1 0.50000000 0.50000000 0.29066100 1.0
F F7 1 0.50000000 0.50000000 0.70933900 1.0
F F8 1 0.50000000 0.00000000 0.50000000 1.0
F F9 1 0.00000000 0.00000000 0.79066100 1.0
|
951 | 4,811 |
mp-27180
| -2.357687 | 2.8933 |
NdSBr
| 0 |
['Br', 'Nd', 'S']
|
# generated using pymatgen
data_NdSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10602400
_cell_length_b 7.00377900
_cell_length_c 7.10286370
_cell_angle_alpha 79.87955605
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSBr
_chemical_formula_sum 'Nd4 S4 Br4'
_cell_volume 348.00226933
_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 0.03387300 0.29104800 0.31865900 1
Nd Nd1 1 0.53387300 0.20895200 0.68134100 1
Nd Nd2 1 0.96612700 0.70895200 0.68134100 1
Nd Nd3 1 0.46612700 0.79104800 0.31865900 1
S S4 1 0.75846600 0.00830000 0.45066000 1
S S5 1 0.74153400 0.50830000 0.45066000 1
S S6 1 0.24153400 0.99170000 0.54934000 1
S S7 1 0.25846600 0.49170000 0.54934000 1
Br Br8 1 0.62041400 0.79387600 0.91878900 1
Br Br9 1 0.87958600 0.29387600 0.91878900 1
Br Br10 1 0.37958600 0.20612400 0.08121100 1
Br Br11 1 0.12041400 0.70612400 0.08121100 1
| 14 | 14 |
# generated using pymatgen
data_NdSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00377900
_cell_length_b 7.10602400
_cell_length_c 7.10286370
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.12044395
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSBr
_chemical_formula_sum 'Nd4 S4 Br4'
_cell_volume 348.00226955
_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 0.70895200 0.03387300 0.31865900 1.0
Nd Nd1 1 0.79104800 0.53387300 0.68134100 1.0
Nd Nd2 1 0.29104800 0.96612700 0.68134100 1.0
Nd Nd3 1 0.20895200 0.46612700 0.31865900 1.0
S S4 1 0.99170000 0.75846600 0.45066000 1.0
S S5 1 0.49170000 0.74153400 0.45066000 1.0
S S6 1 0.00830000 0.24153400 0.54934000 1.0
S S7 1 0.50830000 0.25846600 0.54934000 1.0
Br Br8 1 0.20612400 0.62041400 0.91878900 1.0
Br Br9 1 0.70612400 0.87958600 0.91878900 1.0
Br Br10 1 0.79387600 0.37958600 0.08121100 1.0
Br Br11 1 0.29387600 0.12041400 0.08121100 1.0
|
952 | 12,295 |
mp-2955
| -3.499918 | 6.7539 |
NaMgF3
| 0 |
['Na', 'Mg', 'F']
|
# generated using pymatgen
data_NaMgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42465700
_cell_length_b 5.57373300
_cell_length_c 7.76809700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMgF3
_chemical_formula_sum 'Na4 Mg4 F12'
_cell_volume 234.87299391
_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 0.01194900 0.95225200 0.75000000 1
Na Na1 1 0.51194900 0.54774800 0.25000000 1
Na Na2 1 0.48805100 0.45225200 0.75000000 1
Na Na3 1 0.98805100 0.04774800 0.25000000 1
Mg Mg4 1 0.00000000 0.50000000 0.50000000 1
Mg Mg5 1 0.50000000 0.00000000 0.50000000 1
Mg Mg6 1 0.50000000 0.00000000 0.00000000 1
Mg Mg7 1 0.00000000 0.50000000 0.00000000 1
F F8 1 0.70240400 0.29510000 0.45174600 1
F F9 1 0.20240400 0.20490000 0.54825400 1
F F10 1 0.79759600 0.79510000 0.04825400 1
F F11 1 0.29759600 0.70490000 0.95174600 1
F F12 1 0.29759600 0.70490000 0.54825400 1
F F13 1 0.79759600 0.79510000 0.45174600 1
F F14 1 0.20240400 0.20490000 0.95174600 1
F F15 1 0.70240400 0.29510000 0.04825400 1
F F16 1 0.09223300 0.46994300 0.25000000 1
F F17 1 0.59223300 0.03005700 0.75000000 1
F F18 1 0.40776700 0.96994300 0.25000000 1
F F19 1 0.90776700 0.53005700 0.75000000 1
| 62 | 62 |
# generated using pymatgen
data_NaMgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42465700
_cell_length_b 5.57373300
_cell_length_c 7.76809700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMgF3
_chemical_formula_sum 'Na4 Mg4 F12'
_cell_volume 234.87299391
_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 0.01194900 0.95225200 0.75000000 1.0
Na Na1 1 0.51194900 0.54774800 0.25000000 1.0
Na Na2 1 0.48805100 0.45225200 0.75000000 1.0
Na Na3 1 0.98805100 0.04774800 0.25000000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg5 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg7 1 0.00000000 0.50000000 0.00000000 1.0
F F8 1 0.70240400 0.29510000 0.45174600 1.0
F F9 1 0.20240400 0.20490000 0.54825400 1.0
F F10 1 0.79759600 0.79510000 0.04825400 1.0
F F11 1 0.29759600 0.70490000 0.95174600 1.0
F F12 1 0.29759600 0.70490000 0.54825400 1.0
F F13 1 0.79759600 0.79510000 0.45174600 1.0
F F14 1 0.20240400 0.20490000 0.95174600 1.0
F F15 1 0.70240400 0.29510000 0.04825400 1.0
F F16 1 0.09223300 0.46994300 0.25000000 1.0
F F17 1 0.59223300 0.03005700 0.75000000 1.0
F F18 1 0.40776700 0.96994300 0.25000000 1.0
F F19 1 0.90776700 0.53005700 0.75000000 1.0
|
953 | 44,665 |
mp-1185667
| 0.00118 | 0 |
Na3Ge
| 0.078521 |
['Ge', 'Na']
|
# generated using pymatgen
data_Na3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25088303
_cell_length_b 5.25088303
_cell_length_c 5.25088303
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Ge
_chemical_formula_sum 'Na3 Ge1'
_cell_volume 102.37219960
_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
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_Na3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42587000
_cell_length_b 7.42587000
_cell_length_c 7.42587000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Ge
_chemical_formula_sum 'Na12 Ge4'
_cell_volume 409.48879767
_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
Ge Ge12 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge15 1 0.50000000 0.50000000 0.00000000 1.0
|
954 | 22,979 |
mp-975780
| -0.282669 | 0 |
Li2TlSn
| 0.004117 |
['Li', 'Sn', 'Tl']
|
# generated using pymatgen
data_Li2TlSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90478113
_cell_length_b 4.90478113
_cell_length_c 4.90478113
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TlSn
_chemical_formula_sum 'Li2 Tl1 Sn1'
_cell_volume 83.43416041
_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
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 |
# generated using pymatgen
data_Li2TlSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93640799
_cell_length_b 6.93640799
_cell_length_c 6.93640799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TlSn
_chemical_formula_sum 'Li8 Tl4 Sn4'
_cell_volume 333.73664084
_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
Sn Sn12 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.00000000 0.00000000 1.0
|
955 | 13,670 |
mp-1217009
| -0.387831 | 0 |
TiAl2Zn
| 0 |
['Al', 'Ti', 'Zn']
|
# generated using pymatgen
data_TiAl2Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97374600
_cell_length_b 3.97374600
_cell_length_c 3.88774800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAl2Zn
_chemical_formula_sum 'Ti1 Al2 Zn1'
_cell_volume 61.39009623
_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 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.00000000 0.50000000 0.50000000 1
Al Al2 1 0.50000000 0.00000000 0.50000000 1
Zn Zn3 1 0.50000000 0.50000000 0.00000000 1
| 123 | 123 |
# generated using pymatgen
data_TiAl2Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97374600
_cell_length_b 3.97374600
_cell_length_c 3.88774800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAl2Zn
_chemical_formula_sum 'Ti1 Al2 Zn1'
_cell_volume 61.39009623
_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 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.50000000 0.00000000 0.50000000 1.0
Al Al2 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.00000000 1.0
|
956 | 16,132 |
mp-1205816
| -0.687824 | 0 |
Tb2MgSi2
| 0 |
['Mg', 'Si', 'Tb']
|
# generated using pymatgen
data_Tb2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20560900
_cell_length_b 7.20560900
_cell_length_c 4.23385900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2MgSi2
_chemical_formula_sum 'Tb4 Mg2 Si4'
_cell_volume 219.82535086
_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 0.67929400 0.17929400 0.50000000 1
Tb Tb1 1 0.32070600 0.82070600 0.50000000 1
Tb Tb2 1 0.17929400 0.32070600 0.50000000 1
Tb Tb3 1 0.82070600 0.67929400 0.50000000 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1
Si Si6 1 0.11709800 0.61709800 0.00000000 1
Si Si7 1 0.88290200 0.38290200 0.00000000 1
Si Si8 1 0.61709800 0.88290200 0.00000000 1
Si Si9 1 0.38290200 0.11709800 0.00000000 1
| 127 | 127 |
# generated using pymatgen
data_Tb2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20560900
_cell_length_b 7.20560900
_cell_length_c 4.23385900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2MgSi2
_chemical_formula_sum 'Tb4 Mg2 Si4'
_cell_volume 219.82535086
_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 0.17929400 0.67929400 0.50000000 1.0
Tb Tb1 1 0.82070600 0.32070600 0.50000000 1.0
Tb Tb2 1 0.32070600 0.17929400 0.50000000 1.0
Tb Tb3 1 0.67929400 0.82070600 0.50000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1.0
Si Si6 1 0.61709800 0.11709800 0.00000000 1.0
Si Si7 1 0.38290200 0.88290200 0.00000000 1.0
Si Si8 1 0.88290200 0.61709800 0.00000000 1.0
Si Si9 1 0.11709800 0.38290200 0.00000000 1.0
|
957 | 9,750 |
mp-18733
| -2.203945 | 3.8711 |
AlTl(MoO4)2
| 0 |
['Al', 'Mo', 'O', 'Tl']
|
# generated using pymatgen
data_AlTl(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64307002
_cell_length_b 5.64307002
_cell_length_c 7.64753400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000025
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlTl(MoO4)2
_chemical_formula_sum 'Al1 Tl1 Mo2 O8'
_cell_volume 210.90308161
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.00000000 0.00000000 0.50000000 1
Mo Mo2 1 0.66666700 0.33333300 0.21960400 1
Mo Mo3 1 0.33333300 0.66666700 0.78039600 1
O O4 1 0.84262300 0.15737700 0.14704500 1
O O5 1 0.84262300 0.68524600 0.14704500 1
O O6 1 0.31475400 0.15737700 0.14704500 1
O O7 1 0.68524600 0.84262300 0.85295500 1
O O8 1 0.33333300 0.66666700 0.55103200 1
O O9 1 0.66666700 0.33333300 0.44896800 1
O O10 1 0.15737700 0.84262300 0.85295500 1
O O11 1 0.15737700 0.31475400 0.85295500 1
| 164 | 164 |
# generated using pymatgen
data_AlTl(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64307002
_cell_length_b 5.64307002
_cell_length_c 7.64753400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlTl(MoO4)2
_chemical_formula_sum 'Al1 Tl1 Mo2 O8'
_cell_volume 210.90308204
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo2 1 0.66666667 0.33333333 0.21960400 1.0
Mo Mo3 1 0.33333333 0.66666667 0.78039600 1.0
O O4 1 0.84262300 0.15737700 0.14704500 1.0
O O5 1 0.84262300 0.68524600 0.14704500 1.0
O O6 1 0.31475400 0.15737700 0.14704500 1.0
O O7 1 0.68524600 0.84262300 0.85295500 1.0
O O8 1 0.33333333 0.66666667 0.55103200 1.0
O O9 1 0.66666667 0.33333333 0.44896800 1.0
O O10 1 0.15737700 0.84262300 0.85295500 1.0
O O11 1 0.15737700 0.31475400 0.85295500 1.0
|
958 | 26,010 |
mp-1025321
| -1.760999 | 0 |
Rb2Cr(BrCl)2
| 0.010153 |
['Rb', 'Cr', 'Br', 'Cl']
|
# generated using pymatgen
data_Rb2Cr(BrCl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30368473
_cell_length_b 9.30368473
_cell_length_c 9.30368473
_cell_angle_alpha 148.30097122
_cell_angle_beta 148.30097122
_cell_angle_gamma 45.44126738
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Cr(BrCl)2
_chemical_formula_sum 'Rb2 Cr1 Br2 Cl2'
_cell_volume 221.62786103
_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 0.63554200 0.63554200 0.00000000 1
Rb Rb1 1 0.36445800 0.36445800 0.00000000 1
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1
Br Br3 1 0.84686300 0.84686300 0.00000000 1
Br Br4 1 0.15313700 0.15313700 0.00000000 1
Cl Cl5 1 0.50000000 0.00000000 0.50000000 1
Cl Cl6 1 0.00000000 0.50000000 0.50000000 1
| 139 | 139 |
# generated using pymatgen
data_Rb2Cr(BrCl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08189000
_cell_length_b 5.08189000
_cell_length_c 17.16342000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Cr(BrCl)2
_chemical_formula_sum 'Rb4 Cr2 Br4 Cl4'
_cell_volume 443.25572226
_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 0.50000000 0.86445800 1.0
Rb Rb1 1 0.00000000 0.00000000 0.63554200 1.0
Rb Rb2 1 0.00000000 0.00000000 0.36445800 1.0
Rb Rb3 1 0.50000000 0.50000000 0.13554200 1.0
Cr Cr4 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr5 1 0.50000000 0.50000000 0.50000000 1.0
Br Br6 1 0.50000000 0.50000000 0.65313700 1.0
Br Br7 1 0.00000000 0.00000000 0.84686300 1.0
Br Br8 1 0.00000000 0.00000000 0.15313700 1.0
Br Br9 1 0.50000000 0.50000000 0.34686300 1.0
Cl Cl10 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl11 1 0.00000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.00000000 0.50000000 0.50000000 1.0
Cl Cl13 1 0.50000000 0.00000000 0.50000000 1.0
|
959 | 21,796 |
mp-16237
| -0.439476 | 0 |
La(SiAg)2
| 0.001765 |
['Ag', 'La', 'Si']
|
# generated using pymatgen
data_La(SiAg)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16969739
_cell_length_b 6.16969739
_cell_length_c 6.16969739
_cell_angle_alpha 139.00592022
_cell_angle_beta 139.00592022
_cell_angle_gamma 59.36582492
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(SiAg)2
_chemical_formula_sum 'La1 Si2 Ag2'
_cell_volume 100.06716005
_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 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.60955900 0.60955900 0.00000000 1
Si Si2 1 0.39044100 0.39044100 0.00000000 1
Ag Ag3 1 0.25000000 0.75000000 0.50000000 1
Ag Ag4 1 0.75000000 0.25000000 0.50000000 1
| 139 | 139 |
# generated using pymatgen
data_La(SiAg)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32075000
_cell_length_b 4.32075000
_cell_length_c 10.72021000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(SiAg)2
_chemical_formula_sum 'La2 Si4 Ag4'
_cell_volume 200.13432002
_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 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.89044100 1.0
Si Si3 1 0.00000000 0.00000000 0.60955900 1.0
Si Si4 1 0.00000000 0.00000000 0.39044100 1.0
Si Si5 1 0.50000000 0.50000000 0.10955900 1.0
Ag Ag6 1 0.00000000 0.50000000 0.75000000 1.0
Ag Ag7 1 0.50000000 0.00000000 0.75000000 1.0
Ag Ag8 1 0.50000000 0.00000000 0.25000000 1.0
Ag Ag9 1 0.00000000 0.50000000 0.25000000 1.0
|
960 | 31,083 |
mp-11711
| -3.153361 | 2.7679 |
Gd(BO2)3
| 0.022015 |
['B', 'Gd', 'O']
|
# generated using pymatgen
data_Gd(BO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38318034
_cell_length_b 6.38318034
_cell_length_c 6.31488571
_cell_angle_alpha 62.52406210
_cell_angle_beta 62.52406210
_cell_angle_gamma 79.33556629
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(BO2)3
_chemical_formula_sum 'Gd2 B6 O12'
_cell_volume 202.40261212
_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
Gd Gd0 1 0.29125600 0.70874400 0.75000000 1
Gd Gd1 1 0.70874400 0.29125600 0.25000000 1
B B2 1 0.29357000 0.16334200 0.90913500 1
B B3 1 0.83665800 0.70643000 0.59086500 1
B B4 1 0.72408500 0.27591500 0.75000000 1
B B5 1 0.27591500 0.72408500 0.25000000 1
B B6 1 0.70643000 0.83665800 0.09086500 1
B B7 1 0.16334200 0.29357000 0.40913500 1
O O8 1 0.51242700 0.28101100 0.70632900 1
O O9 1 0.71693100 0.08141200 0.99542700 1
O O10 1 0.91858800 0.28306900 0.50457300 1
O O11 1 0.28306900 0.91858800 0.00457300 1
O O12 1 0.29761900 0.11515500 0.48894600 1
O O13 1 0.88484500 0.70238100 0.01105400 1
O O14 1 0.70238100 0.88484500 0.51105400 1
O O15 1 0.11515500 0.29761900 0.98894600 1
O O16 1 0.48757300 0.71898900 0.29367100 1
O O17 1 0.28101100 0.51242700 0.20632900 1
O O18 1 0.08141200 0.71693100 0.49542700 1
O O19 1 0.71898900 0.48757300 0.79367100 1
| 15 | 15 |
# generated using pymatgen
data_Gd(BO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82701600
_cell_length_b 8.14921600
_cell_length_c 6.31488571
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.82533405
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(BO2)3
_chemical_formula_sum 'Gd4 B12 O24'
_cell_volume 404.80522460
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.70874400 0.25000000 1.0
Gd Gd1 1 0.00000000 0.29125600 0.75000000 1.0
Gd Gd2 1 0.50000000 0.20874400 0.25000000 1.0
Gd Gd3 1 0.50000000 0.79125600 0.75000000 1.0
B B4 1 0.72845600 0.43488600 0.09086500 1.0
B B5 1 0.27154400 0.43488600 0.40913500 1.0
B B6 1 0.00000000 0.27591500 0.25000000 1.0
B B7 1 0.00000000 0.72408500 0.75000000 1.0
B B8 1 0.27154400 0.56511400 0.90913500 1.0
B B9 1 0.72845600 0.56511400 0.59086500 1.0
B B10 1 0.22845600 0.93488600 0.09086500 1.0
B B11 1 0.77154400 0.93488600 0.40913500 1.0
B B12 1 0.50000000 0.77591500 0.25000000 1.0
B B13 1 0.50000000 0.22408500 0.75000000 1.0
B B14 1 0.77154400 0.06511400 0.90913500 1.0
B B15 1 0.22845600 0.06511400 0.59086500 1.0
O O16 1 0.89671900 0.38429200 0.29367100 1.0
O O17 1 0.89917150 0.18224050 0.00457300 1.0
O O18 1 0.10082850 0.18224050 0.49542700 1.0
O O19 1 0.10082850 0.81775950 0.99542700 1.0
O O20 1 0.70638700 0.40876800 0.51105400 1.0
O O21 1 0.29361300 0.40876800 0.98894600 1.0
O O22 1 0.29361300 0.59123200 0.48894600 1.0
O O23 1 0.70638700 0.59123200 0.01105400 1.0
O O24 1 0.10328100 0.61570800 0.70632900 1.0
O O25 1 0.89671900 0.61570800 0.79367100 1.0
O O26 1 0.89917150 0.81775950 0.50457300 1.0
O O27 1 0.10328100 0.38429200 0.20632900 1.0
O O28 1 0.39671900 0.88429200 0.29367100 1.0
O O29 1 0.39917150 0.68224050 0.00457300 1.0
O O30 1 0.60082850 0.68224050 0.49542700 1.0
O O31 1 0.60082850 0.31775950 0.99542700 1.0
O O32 1 0.20638700 0.90876800 0.51105400 1.0
O O33 1 0.79361300 0.90876800 0.98894600 1.0
O O34 1 0.79361300 0.09123200 0.48894600 1.0
O O35 1 0.20638700 0.09123200 0.01105400 1.0
O O36 1 0.60328100 0.11570800 0.70632900 1.0
O O37 1 0.39671900 0.11570800 0.79367100 1.0
O O38 1 0.39917150 0.31775950 0.50457300 1.0
O O39 1 0.60328100 0.88429200 0.20632900 1.0
|
961 | 18,770 |
mp-2529
| -0.630777 | 0 |
PrRh2
| 0 |
['Pr', 'Rh']
|
# generated using pymatgen
data_PrRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44859150
_cell_length_b 5.44859150
_cell_length_c 5.44859150
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrRh2
_chemical_formula_sum 'Pr2 Rh4'
_cell_volume 114.37674912
_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
Pr Pr0 1 0.75000000 0.75000000 0.75000000 1
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.12500000 0.12500000 0.62500000 1
Rh Rh3 1 0.12500000 0.62500000 0.12500000 1
Rh Rh4 1 0.12500000 0.12500000 0.12500000 1
Rh Rh5 1 0.62500000 0.12500000 0.12500000 1
| 227 | 227 |
# generated using pymatgen
data_PrRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70547200
_cell_length_b 7.70547200
_cell_length_c 7.70547200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrRh2
_chemical_formula_sum 'Pr8 Rh16'
_cell_volume 457.50699561
_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
Pr Pr0 1 0.25000000 0.25000000 0.25000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.00000000 1.0
Pr Pr2 1 0.25000000 0.75000000 0.75000000 1.0
Pr Pr3 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr4 1 0.75000000 0.25000000 0.75000000 1.0
Pr Pr5 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr6 1 0.75000000 0.75000000 0.25000000 1.0
Pr Pr7 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.12500000 0.37500000 0.87500000 1.0
Rh Rh9 1 0.37500000 0.37500000 0.62500000 1.0
Rh Rh10 1 0.12500000 0.12500000 0.62500000 1.0
Rh Rh11 1 0.37500000 0.12500000 0.87500000 1.0
Rh Rh12 1 0.12500000 0.87500000 0.37500000 1.0
Rh Rh13 1 0.37500000 0.87500000 0.12500000 1.0
Rh Rh14 1 0.12500000 0.62500000 0.12500000 1.0
Rh Rh15 1 0.37500000 0.62500000 0.37500000 1.0
Rh Rh16 1 0.62500000 0.37500000 0.37500000 1.0
Rh Rh17 1 0.87500000 0.37500000 0.12500000 1.0
Rh Rh18 1 0.62500000 0.12500000 0.12500000 1.0
Rh Rh19 1 0.87500000 0.12500000 0.37500000 1.0
Rh Rh20 1 0.62500000 0.87500000 0.87500000 1.0
Rh Rh21 1 0.87500000 0.87500000 0.62500000 1.0
Rh Rh22 1 0.62500000 0.62500000 0.62500000 1.0
Rh Rh23 1 0.87500000 0.62500000 0.87500000 1.0
|
962 | 23,435 |
mp-769466
| -3.037498 | 3.9088 |
Y2Ge2O7
| 0.004965 |
['Ge', 'O', 'Y']
|
# generated using pymatgen
data_Y2Ge2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81447198
_cell_length_b 5.81447198
_cell_length_c 5.01658841
_cell_angle_alpha 82.60368337
_cell_angle_beta 82.60368337
_cell_angle_gamma 105.26249873
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Ge2O7
_chemical_formula_sum 'Y2 Ge2 O7'
_cell_volume 159.89675990
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.30626700 0.69373300 0.00000000 1
Y Y1 1 0.69373300 0.30626700 0.00000000 1
Ge Ge2 1 0.77122700 0.77122700 0.40921000 1
Ge Ge3 1 0.22877300 0.22877300 0.59079000 1
O O4 1 0.91800100 0.60205500 0.21280900 1
O O5 1 0.60205500 0.91800100 0.21280900 1
O O6 1 0.60219600 0.60219600 0.72367100 1
O O7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.39780400 0.39780400 0.27632900 1
O O9 1 0.08199900 0.39794500 0.78719100 1
O O10 1 0.39794500 0.08199900 0.78719100 1
| 12 | 12 |
# generated using pymatgen
data_Y2Ge2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05810000
_cell_length_b 9.24205400
_cell_length_c 5.01658841
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.24538293
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Ge2O7
_chemical_formula_sum 'Y4 Ge4 O14'
_cell_volume 319.79351950
_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
Y Y0 1 0.50000000 0.19373300 0.00000000 1.0
Y Y1 1 0.50000000 0.80626700 0.00000000 1.0
Y Y2 1 0.00000000 0.69373300 0.00000000 1.0
Y Y3 1 0.00000000 0.30626700 0.00000000 1.0
Ge Ge4 1 0.22877300 0.00000000 0.40921000 1.0
Ge Ge5 1 0.77122700 0.00000000 0.59079000 1.0
Ge Ge6 1 0.72877300 0.50000000 0.40921000 1.0
Ge Ge7 1 0.27122700 0.50000000 0.59079000 1.0
O O8 1 0.23997200 0.84202700 0.21280900 1.0
O O9 1 0.23997200 0.15797300 0.21280900 1.0
O O10 1 0.39780400 0.00000000 0.72367100 1.0
O O11 1 0.00000000 0.00000000 0.50000000 1.0
O O12 1 0.60219600 0.00000000 0.27632900 1.0
O O13 1 0.76002800 0.15797300 0.78719100 1.0
O O14 1 0.76002800 0.84202700 0.78719100 1.0
O O15 1 0.73997200 0.34202700 0.21280900 1.0
O O16 1 0.73997200 0.65797300 0.21280900 1.0
O O17 1 0.89780400 0.50000000 0.72367100 1.0
O O18 1 0.50000000 0.50000000 0.50000000 1.0
O O19 1 0.10219600 0.50000000 0.27632900 1.0
O O20 1 0.26002800 0.65797300 0.78719100 1.0
O O21 1 0.26002800 0.34202700 0.78719100 1.0
|
963 | 686 |
mp-9208
| -0.798246 | 0 |
V2B3
| 0 |
['V', 'B']
|
# generated using pymatgen
data_V2B3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32356644
_cell_length_b 9.32356644
_cell_length_c 2.97819200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 161.24964833
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2B3
_chemical_formula_sum 'V4 B6'
_cell_volume 83.21926625
_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 0.57064700 0.42935300 0.75000000 1
V V1 1 0.42935300 0.57064700 0.25000000 1
V V2 1 0.29497700 0.70502300 0.75000000 1
V V3 1 0.70502300 0.29497700 0.25000000 1
B B4 1 0.97636400 0.02363600 0.75000000 1
B B5 1 0.02363600 0.97636400 0.25000000 1
B B6 1 0.88211200 0.11788800 0.75000000 1
B B7 1 0.11788800 0.88211200 0.25000000 1
B B8 1 0.16898300 0.83101700 0.75000000 1
B B9 1 0.83101700 0.16898300 0.25000000 1
| 63 | 63 |
# generated using pymatgen
data_V2B3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03759000
_cell_length_b 18.39806000
_cell_length_c 2.97819200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2B3
_chemical_formula_sum 'V8 B12'
_cell_volume 166.43853246
_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 0.42935300 0.25000000 1.0
V V1 1 0.50000000 0.07064700 0.75000000 1.0
V V2 1 0.50000000 0.20502300 0.25000000 1.0
V V3 1 0.00000000 0.29497700 0.75000000 1.0
V V4 1 0.50000000 0.92935300 0.25000000 1.0
V V5 1 0.00000000 0.57064700 0.75000000 1.0
V V6 1 0.00000000 0.70502300 0.25000000 1.0
V V7 1 0.50000000 0.79497700 0.75000000 1.0
B B8 1 0.00000000 0.02363600 0.25000000 1.0
B B9 1 0.50000000 0.47636400 0.75000000 1.0
B B10 1 0.00000000 0.11788800 0.25000000 1.0
B B11 1 0.50000000 0.38211200 0.75000000 1.0
B B12 1 0.50000000 0.33101700 0.25000000 1.0
B B13 1 0.00000000 0.16898300 0.75000000 1.0
B B14 1 0.50000000 0.52363600 0.25000000 1.0
B B15 1 0.00000000 0.97636400 0.75000000 1.0
B B16 1 0.50000000 0.61788800 0.25000000 1.0
B B17 1 0.00000000 0.88211200 0.75000000 1.0
B B18 1 0.00000000 0.83101700 0.25000000 1.0
B B19 1 0.50000000 0.66898300 0.75000000 1.0
|
964 | 27,553 |
mp-1104810
| -1.445885 | 2.7824 |
Sr(GaS2)2
| 0.013419 |
['Ga', 'S', 'Sr']
|
# generated using pymatgen
data_Sr(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07905751
_cell_length_b 6.07905751
_cell_length_c 10.67913200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.25295467
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(GaS2)2
_chemical_formula_sum 'Sr2 Ga4 S8'
_cell_volume 340.89956542
_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 0.50000000 0.50000000 0.75000000 1
Sr Sr1 1 0.50000000 0.50000000 0.25000000 1
Ga Ga2 1 0.76267300 0.23930900 0.50000000 1
Ga Ga3 1 0.23732700 0.76069100 0.50000000 1
Ga Ga4 1 0.76069100 0.23732700 0.00000000 1
Ga Ga5 1 0.23930900 0.76267300 0.00000000 1
S S6 1 0.35184200 0.18138200 0.50000000 1
S S7 1 0.64815800 0.81861800 0.50000000 1
S S8 1 0.81861800 0.64815800 0.00000000 1
S S9 1 0.18138200 0.35184200 0.00000000 1
S S10 1 0.50000000 0.00000000 0.83656000 1
S S11 1 0.00000000 0.50000000 0.66344000 1
S S12 1 0.50000000 0.00000000 0.16344000 1
S S13 1 0.00000000 0.50000000 0.33656000 1
| 66 | 66 |
# generated using pymatgen
data_Sr(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05580000
_cell_length_b 10.54263000
_cell_length_c 10.67913200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(GaS2)2
_chemical_formula_sum 'Sr4 Ga8 S16'
_cell_volume 681.79913031
_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 0.50000000 0.00000000 0.25000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.75000000 1.0
Sr Sr2 1 0.00000000 0.50000000 0.25000000 1.0
Sr Sr3 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga4 1 0.00099100 0.23831800 0.00000000 1.0
Ga Ga5 1 0.49900900 0.26168200 0.00000000 1.0
Ga Ga6 1 0.99900900 0.23831800 0.50000000 1.0
Ga Ga7 1 0.50099100 0.26168200 0.50000000 1.0
Ga Ga8 1 0.50099100 0.73831800 0.00000000 1.0
Ga Ga9 1 0.99900900 0.76168200 0.00000000 1.0
Ga Ga10 1 0.49900900 0.73831800 0.50000000 1.0
Ga Ga11 1 0.00099100 0.76168200 0.50000000 1.0
S S12 1 0.76661200 0.41477000 0.00000000 1.0
S S13 1 0.73338800 0.08523000 0.00000000 1.0
S S14 1 0.23338800 0.41477000 0.50000000 1.0
S S15 1 0.26661200 0.08523000 0.50000000 1.0
S S16 1 0.75000000 0.25000000 0.33656000 1.0
S S17 1 0.25000000 0.25000000 0.16344000 1.0
S S18 1 0.75000000 0.25000000 0.66344000 1.0
S S19 1 0.25000000 0.25000000 0.83656000 1.0
S S20 1 0.26661200 0.91477000 0.00000000 1.0
S S21 1 0.23338800 0.58523000 0.00000000 1.0
S S22 1 0.73338800 0.91477000 0.50000000 1.0
S S23 1 0.76661200 0.58523000 0.50000000 1.0
S S24 1 0.25000000 0.75000000 0.33656000 1.0
S S25 1 0.75000000 0.75000000 0.16344000 1.0
S S26 1 0.25000000 0.75000000 0.66344000 1.0
S S27 1 0.75000000 0.75000000 0.83656000 1.0
|
965 | 11,950 |
mp-865094
| -0.441974 | 0 |
HfNbTc2
| 0 |
['Hf', 'Nb', 'Tc']
|
# generated using pymatgen
data_HfNbTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56632730
_cell_length_b 4.56632730
_cell_length_c 4.56632730
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNbTc2
_chemical_formula_sum 'Hf1 Nb1 Tc2'
_cell_volume 67.32651177
_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
Hf Hf0 1 0.50000000 0.50000000 0.50000000 1
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1
Tc Tc2 1 0.75000000 0.75000000 0.75000000 1
Tc Tc3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 |
# generated using pymatgen
data_HfNbTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45776200
_cell_length_b 6.45776200
_cell_length_c 6.45776200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNbTc2
_chemical_formula_sum 'Hf4 Nb4 Tc8'
_cell_volume 269.30604683
_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
Hf Hf0 1 0.00000000 0.50000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf2 1 0.50000000 0.50000000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb4 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb5 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb6 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb7 1 0.50000000 0.50000000 0.00000000 1.0
Tc Tc8 1 0.75000000 0.25000000 0.25000000 1.0
Tc Tc9 1 0.75000000 0.25000000 0.75000000 1.0
Tc Tc10 1 0.75000000 0.75000000 0.75000000 1.0
Tc Tc11 1 0.75000000 0.75000000 0.25000000 1.0
Tc Tc12 1 0.25000000 0.25000000 0.75000000 1.0
Tc Tc13 1 0.25000000 0.25000000 0.25000000 1.0
Tc Tc14 1 0.25000000 0.75000000 0.25000000 1.0
Tc Tc15 1 0.25000000 0.75000000 0.75000000 1.0
|
966 | 6,682 |
mp-1212803
| -1.317669 | 0.3404 |
DyTeAs
| 0 |
['As', 'Dy', 'Te']
|
# generated using pymatgen
data_DyTeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07224400
_cell_length_b 7.54767700
_cell_length_c 9.95086500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTeAs
_chemical_formula_sum 'Dy4 Te4 As4'
_cell_volume 305.84961128
_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 0.25000000 0.73077100 0.84124000 1
Dy Dy1 1 0.75000000 0.26922900 0.15876000 1
Dy Dy2 1 0.75000000 0.76922900 0.34124000 1
Dy Dy3 1 0.25000000 0.23077100 0.65876000 1
Te Te4 1 0.25000000 0.58579700 0.14807200 1
Te Te5 1 0.75000000 0.41420300 0.85192800 1
Te Te6 1 0.75000000 0.91420300 0.64807200 1
Te Te7 1 0.25000000 0.08579700 0.35192800 1
As As8 1 0.25000000 0.59747500 0.53967600 1
As As9 1 0.75000000 0.40252500 0.46032400 1
As As10 1 0.75000000 0.90252500 0.03967600 1
As As11 1 0.25000000 0.09747500 0.96032400 1
| 62 | 62 |
# generated using pymatgen
data_DyTeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07224400
_cell_length_b 7.54767700
_cell_length_c 9.95086500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTeAs
_chemical_formula_sum 'Dy4 Te4 As4'
_cell_volume 305.84961128
_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 0.25000000 0.23077100 0.34124000 1.0
Dy Dy1 1 0.75000000 0.76922900 0.65876000 1.0
Dy Dy2 1 0.75000000 0.26922900 0.84124000 1.0
Dy Dy3 1 0.25000000 0.73077100 0.15876000 1.0
Te Te4 1 0.25000000 0.08579700 0.64807200 1.0
Te Te5 1 0.75000000 0.91420300 0.35192800 1.0
Te Te6 1 0.75000000 0.41420300 0.14807200 1.0
Te Te7 1 0.25000000 0.58579700 0.85192800 1.0
As As8 1 0.25000000 0.09747500 0.03967600 1.0
As As9 1 0.75000000 0.90252500 0.96032400 1.0
As As10 1 0.75000000 0.40252500 0.53967600 1.0
As As11 1 0.25000000 0.59747500 0.46032400 1.0
|
967 | 4,302 |
mp-27563
| -1.896633 | 1.4751 |
Rb2In4O7
| 0 |
['In', 'O', 'Rb']
|
# generated using pymatgen
data_Rb2In4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73780175
_cell_length_b 5.73780175
_cell_length_c 7.46154800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999707
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2In4O7
_chemical_formula_sum 'Rb2 In4 O7'
_cell_volume 212.74073641
_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 0.33333300 0.66666700 0.00000000 1
Rb Rb1 1 0.66666700 0.33333300 0.00000000 1
In In2 1 0.00000000 0.00000000 0.72386600 1
In In3 1 0.66666700 0.33333300 0.50000000 1
In In4 1 0.00000000 0.00000000 0.27613400 1
In In5 1 0.33333300 0.66666700 0.50000000 1
O O6 1 0.35776300 0.00000000 0.66524100 1
O O7 1 0.64223700 0.64223700 0.66524100 1
O O8 1 0.35776300 0.35776300 0.33475900 1
O O9 1 0.00000000 0.64223700 0.33475900 1
O O10 1 0.00000000 0.35776300 0.66524100 1
O O11 1 0.00000000 0.00000000 0.00000000 1
O O12 1 0.64223700 0.00000000 0.33475900 1
| 162 | 162 |
# generated using pymatgen
data_Rb2In4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73780175
_cell_length_b 5.73780175
_cell_length_c 7.46154800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2In4O7
_chemical_formula_sum 'Rb2 In4 O7'
_cell_volume 212.74073045
_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 0.33333333 0.66666667 0.00000000 1.0
Rb Rb1 1 0.66666667 0.33333333 0.00000000 1.0
In In2 1 0.00000000 0.00000000 0.72386600 1.0
In In3 1 0.66666667 0.33333333 0.50000000 1.0
In In4 1 0.00000000 0.00000000 0.27613400 1.0
In In5 1 0.33333333 0.66666667 0.50000000 1.0
O O6 1 0.35776300 0.00000000 0.66524100 1.0
O O7 1 0.64223700 0.64223700 0.66524100 1.0
O O8 1 0.35776300 0.35776300 0.33475900 1.0
O O9 1 0.00000000 0.64223700 0.33475900 1.0
O O10 1 0.00000000 0.35776300 0.66524100 1.0
O O11 1 0.00000000 0.00000000 0.00000000 1.0
O O12 1 0.64223700 0.00000000 0.33475900 1.0
|
968 | 16,310 |
mp-3363
| -0.612204 | 0 |
Sc2Ni2Sn
| 0 |
['Sc', 'Ni', 'Sn']
|
# generated using pymatgen
data_Sc2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14663900
_cell_length_b 7.14663900
_cell_length_c 3.35358000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Ni2Sn
_chemical_formula_sum 'Sc4 Ni4 Sn2'
_cell_volume 171.28225067
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.66917700 0.16917700 0.50000000 1
Sc Sc1 1 0.16917700 0.33082300 0.50000000 1
Sc Sc2 1 0.83082300 0.66917700 0.50000000 1
Sc Sc3 1 0.33082300 0.83082300 0.50000000 1
Ni Ni4 1 0.87650300 0.37650300 0.00000000 1
Ni Ni5 1 0.37650300 0.12349700 0.00000000 1
Ni Ni6 1 0.62349700 0.87650300 0.00000000 1
Ni Ni7 1 0.12349700 0.62349700 0.00000000 1
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1
Sn Sn9 1 0.50000000 0.50000000 0.00000000 1
| 127 | 127 |
# generated using pymatgen
data_Sc2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14663900
_cell_length_b 7.14663900
_cell_length_c 3.35358000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Ni2Sn
_chemical_formula_sum 'Sc4 Ni4 Sn2'
_cell_volume 171.28225067
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.16917700 0.66917700 0.50000000 1.0
Sc Sc1 1 0.33082300 0.16917700 0.50000000 1.0
Sc Sc2 1 0.66917700 0.83082300 0.50000000 1.0
Sc Sc3 1 0.83082300 0.33082300 0.50000000 1.0
Ni Ni4 1 0.37650300 0.87650300 0.00000000 1.0
Ni Ni5 1 0.12349700 0.37650300 0.00000000 1.0
Ni Ni6 1 0.87650300 0.62349700 0.00000000 1.0
Ni Ni7 1 0.62349700 0.12349700 0.00000000 1.0
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn9 1 0.50000000 0.50000000 0.00000000 1.0
|
969 | 21,501 |
mp-1009490
| 0.001718 | 1.6301 |
O2
| 0.001718 |
['O']
|
# generated using pymatgen
data_O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34266605
_cell_length_b 3.34266605
_cell_length_c 4.62597847
_cell_angle_alpha 72.14490973
_cell_angle_beta 72.14490973
_cell_angle_gamma 90.06067440
_symmetry_Int_Tables_number 1
_chemical_formula_structural O2
_chemical_formula_sum O2
_cell_volume 46.57025914
_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
O O0 1 0.93726500 0.93726500 0.14791300 1
O O1 1 0.06273500 0.06273500 0.85208700 1
| 12 | 12 |
# generated using pymatgen
data_O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72474000
_cell_length_b 4.72974600
_cell_length_c 4.62597847
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.71167606
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural O2
_chemical_formula_sum O4
_cell_volume 93.14051828
_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
O O0 1 0.93726500 0.00000000 0.85208700 1.0
O O1 1 0.06273500 0.00000000 0.14791300 1.0
O O2 1 0.43726500 0.50000000 0.85208700 1.0
O O3 1 0.56273500 0.50000000 0.14791300 1.0
|
970 | 30,508 |
mp-1025268
| -0.138248 | 0 |
Pu2W2C3
| 0.021208 |
['C', 'Pu', 'W']
|
# generated using pymatgen
data_Pu2W2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21271261
_cell_length_b 6.21271261
_cell_length_c 5.69786510
_cell_angle_alpha 67.49926142
_cell_angle_beta 67.49926142
_cell_angle_gamma 30.65489598
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu2W2C3
_chemical_formula_sum 'Pu2 W2 C3'
_cell_volume 102.92632641
_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 0.60564300 0.60564300 0.19091900 1
Pu Pu1 1 0.39435700 0.39435700 0.80908100 1
W W2 1 0.84370300 0.84370300 0.32678800 1
W W3 1 0.15629700 0.15629700 0.67321200 1
C C4 1 0.74925800 0.74925800 0.74403900 1
C C5 1 0.25074200 0.25074200 0.25596100 1
C C6 1 0.00000000 0.00000000 0.00000000 1
| 12 | 12 |
# generated using pymatgen
data_Pu2W2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.98346399
_cell_length_b 3.28447600
_cell_length_c 5.69786510
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.37887580
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu2W2C3
_chemical_formula_sum 'Pu4 W4 C6'
_cell_volume 205.85265249
_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
Pu Pu0 1 0.10564300 0.50000000 0.80908100 1.0
Pu Pu1 1 0.39435700 0.00000000 0.19091900 1.0
Pu Pu2 1 0.60564300 0.00000000 0.80908100 1.0
Pu Pu3 1 0.89435700 0.50000000 0.19091900 1.0
W W4 1 0.34370300 0.50000000 0.67321200 1.0
W W5 1 0.15629700 0.00000000 0.32678800 1.0
W W6 1 0.84370300 0.00000000 0.67321200 1.0
W W7 1 0.65629700 0.50000000 0.32678800 1.0
C C8 1 0.24925800 0.50000000 0.25596100 1.0
C C9 1 0.25074200 0.00000000 0.74403900 1.0
C C10 1 0.00000000 0.00000000 0.00000000 1.0
C C11 1 0.74925800 0.00000000 0.25596100 1.0
C C12 1 0.75074200 0.50000000 0.74403900 1.0
C C13 1 0.50000000 0.50000000 0.00000000 1.0
|
971 | 13,228 |
mp-14152
| -3.537961 | 3.6614 |
SmNbO4
| 0 |
['Nb', 'O', 'Sm']
|
# generated using pymatgen
data_SmNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74908716
_cell_length_b 6.74908716
_cell_length_c 5.21643713
_cell_angle_alpha 68.81588520
_cell_angle_beta 68.81588520
_cell_angle_gamma 114.54383988
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmNbO4
_chemical_formula_sum 'Sm2 Nb2 O8'
_cell_volume 160.76766808
_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 0.62796900 0.37203100 0.75000000 1
Sm Sm1 1 0.37203100 0.62796900 0.25000000 1
Nb Nb2 1 0.10867400 0.89132600 0.75000000 1
Nb Nb3 1 0.89132600 0.10867400 0.25000000 1
O O4 1 0.78601800 0.71947800 0.19285500 1
O O5 1 0.28052200 0.21398200 0.30714500 1
O O6 1 0.21398200 0.28052200 0.80714500 1
O O7 1 0.71947800 0.78601800 0.69285500 1
O O8 1 0.36469600 0.94759800 0.84125000 1
O O9 1 0.05240200 0.63530400 0.65875000 1
O O10 1 0.63530400 0.05240200 0.15875000 1
O O11 1 0.94759800 0.36469600 0.34125000 1
| 15 | 15 |
# generated using pymatgen
data_SmNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29782400
_cell_length_b 11.35528400
_cell_length_c 5.21643713
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.94281602
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmNbO4
_chemical_formula_sum 'Sm4 Nb4 O16'
_cell_volume 321.53533607
_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
Sm Sm0 1 0.00000000 0.37203100 0.25000000 1.0
Sm Sm1 1 0.50000000 0.12796900 0.75000000 1.0
Sm Sm2 1 0.50000000 0.87203100 0.25000000 1.0
Sm Sm3 1 0.00000000 0.62796900 0.75000000 1.0
Nb Nb4 1 0.50000000 0.39132600 0.25000000 1.0
Nb Nb5 1 0.00000000 0.10867400 0.75000000 1.0
Nb Nb6 1 0.00000000 0.89132600 0.25000000 1.0
Nb Nb7 1 0.50000000 0.60867400 0.75000000 1.0
O O8 1 0.25274800 0.46673000 0.80714500 1.0
O O9 1 0.74725200 0.46673000 0.69285500 1.0
O O10 1 0.24725200 0.03327000 0.19285500 1.0
O O11 1 0.75274800 0.03327000 0.30714500 1.0
O O12 1 0.65614700 0.29145100 0.15875000 1.0
O O13 1 0.34385300 0.29145100 0.34125000 1.0
O O14 1 0.84385300 0.20854900 0.84125000 1.0
O O15 1 0.15614700 0.20854900 0.65875000 1.0
O O16 1 0.75274800 0.96673000 0.80714500 1.0
O O17 1 0.24725200 0.96673000 0.69285500 1.0
O O18 1 0.74725200 0.53327000 0.19285500 1.0
O O19 1 0.25274800 0.53327000 0.30714500 1.0
O O20 1 0.15614700 0.79145100 0.15875000 1.0
O O21 1 0.84385300 0.79145100 0.34125000 1.0
O O22 1 0.34385300 0.70854900 0.84125000 1.0
O O23 1 0.65614700 0.70854900 0.65875000 1.0
|
972 | 43,749 |
mp-1247036
| -1.502796 | 0 |
Mg2Ti3CrS8
| 0.072405 |
['Cr', 'Mg', 'S', 'Ti']
|
# generated using pymatgen
data_Mg2Ti3CrS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24693644
_cell_length_b 7.38734242
_cell_length_c 7.24548148
_cell_angle_alpha 60.53793553
_cell_angle_beta 59.96970400
_cell_angle_gamma 60.55355901
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ti3CrS8
_chemical_formula_sum 'Mg2 Ti3 Cr1 S8'
_cell_volume 276.45690049
_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 0.87432300 0.87679300 0.87469500 1
Mg Mg1 1 0.12577800 0.12300600 0.12542400 1
Ti Ti2 1 0.50006000 0.50008400 0.49991500 1
Ti Ti3 1 0.49997100 0.49992100 0.99995500 1
Ti Ti4 1 0.99996600 0.49996800 0.49990500 1
Cr Cr5 1 0.49972400 0.00028200 0.49970000 1
S S6 1 0.73667800 0.74257200 0.73672800 1
S S7 1 0.26302500 0.25733400 0.71641100 1
S S8 1 0.25893500 0.72337100 0.25877400 1
S S9 1 0.71596500 0.25738000 0.26319800 1
S S10 1 0.74109900 0.27650300 0.74117900 1
S S11 1 0.28424600 0.74267200 0.73666400 1
S S12 1 0.26352200 0.25725700 0.26346500 1
S S13 1 0.73671200 0.74285100 0.28398700 1
| 166 | 166 |
# generated using pymatgen
data_Mg2Ti3CrS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24418604
_cell_length_b 7.24418604
_cell_length_c 18.24440011
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ti3CrS8
_chemical_formula_sum 'Mg6 Ti9 Cr3 S24'
_cell_volume 829.16203756
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.37479033 1.0
Mg Mg1 1 0.00000000 0.00000000 0.62520967 1.0
Mg Mg2 1 0.66666667 0.33333333 0.70812367 1.0
Mg Mg3 1 0.66666667 0.33333333 0.95854300 1.0
Mg Mg4 1 0.33333333 0.66666667 0.04145700 1.0
Mg Mg5 1 0.33333333 0.66666667 0.29187633 1.0
Ti Ti6 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti7 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti8 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti9 1 0.16666667 0.33333333 0.83333333 1.0
Ti Ti10 1 0.16666667 0.83333333 0.83333333 1.0
Ti Ti11 1 0.66666667 0.83333333 0.83333333 1.0
Ti Ti12 1 0.83333333 0.66666667 0.16666667 1.0
Ti Ti13 1 0.83333333 0.16666667 0.16666667 1.0
Ti Ti14 1 0.33333333 0.16666667 0.16666667 1.0
Cr Cr15 1 0.33333333 0.66666667 0.66666667 1.0
Cr Cr16 1 1.00000000 1.00000000 0.00000000 1.0
Cr Cr17 1 0.66666667 0.33333333 0.33333333 1.0
S S18 1 0.81775433 0.63550867 0.41953067 1.0
S S19 1 0.18224567 0.81775433 0.58046933 1.0
S S20 1 0.33333333 0.66666667 0.42593100 1.0
S S21 1 0.63550867 0.81775433 0.58046933 1.0
S S22 1 0.66666667 0.33333333 0.57406900 1.0
S S23 1 0.36449133 0.18224567 0.41953067 1.0
S S24 1 0.18224567 0.36449133 0.58046933 1.0
S S25 1 0.81775433 0.18224567 0.41953067 1.0
S S26 1 0.48442100 0.96884200 0.75286400 1.0
S S27 1 0.84891233 0.15108767 0.91380267 1.0
S S28 1 0.00000000 0.00000000 0.75926433 1.0
S S29 1 0.30217533 0.15108767 0.91380267 1.0
S S30 1 0.33333333 0.66666667 0.90740233 1.0
S S31 1 0.03115800 0.51557900 0.75286400 1.0
S S32 1 0.84891233 0.69782467 0.91380267 1.0
S S33 1 0.48442100 0.51557900 0.75286400 1.0
S S34 1 0.15108767 0.30217533 0.08619733 1.0
S S35 1 0.51557900 0.48442100 0.24713600 1.0
S S36 1 0.66666667 0.33333333 0.09259767 1.0
S S37 1 0.96884200 0.48442100 0.24713600 1.0
S S38 1 0.00000000 0.00000000 0.24073567 1.0
S S39 1 0.69782467 0.84891233 0.08619733 1.0
S S40 1 0.51557900 0.03115800 0.24713600 1.0
S S41 1 0.15108767 0.84891233 0.08619733 1.0
|
973 | 25,475 |
mp-975639
| 0.008081 | 0 |
Pr3Er
| 0.008081 |
['Pr', 'Er']
|
# generated using pymatgen
data_Pr3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17923100
_cell_length_b 5.17923100
_cell_length_c 5.17923100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Er
_chemical_formula_sum 'Pr3 Er1'
_cell_volume 138.92993884
_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
Pr Pr0 1 0.00000000 0.50000000 0.50000000 1
Pr Pr1 1 0.50000000 0.00000000 0.50000000 1
Pr Pr2 1 0.50000000 0.50000000 0.00000000 1
Er Er3 1 0.00000000 0.00000000 0.00000000 1
| 221 | 221 |
# generated using pymatgen
data_Pr3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17923100
_cell_length_b 5.17923100
_cell_length_c 5.17923100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Er
_chemical_formula_sum 'Pr3 Er1'
_cell_volume 138.92993884
_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
Pr Pr0 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr1 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.50000000 0.00000000 1.0
Er Er3 1 0.00000000 0.00000000 0.00000000 1.0
|
974 | 24,337 |
mp-22895
| -0.336335 | 1.1763 |
CuI
| 0.006738 |
['Cu', 'I']
|
# generated using pymatgen
data_CuI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26770904
_cell_length_b 4.26770904
_cell_length_c 4.26770904
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuI
_chemical_formula_sum 'Cu1 I1'
_cell_volume 54.96287094
_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 0.75000000 0.75000000 0.75000000 1
I I1 1 0.50000000 0.50000000 0.50000000 1
| 216 | 216 |
# generated using pymatgen
data_CuI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03545200
_cell_length_b 6.03545200
_cell_length_c 6.03545200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuI
_chemical_formula_sum 'Cu4 I4'
_cell_volume 219.85148426
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu1 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu2 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu3 1 0.25000000 0.25000000 0.25000000 1.0
I I4 1 0.00000000 0.00000000 0.50000000 1.0
I I5 1 0.00000000 0.50000000 0.00000000 1.0
I I6 1 0.50000000 0.00000000 0.00000000 1.0
I I7 1 0.50000000 0.50000000 0.50000000 1.0
|
975 | 26,799 |
mp-1276532
| -2.230822 | 0 |
VReO4
| 0.011565 |
['O', 'Re', 'V']
|
# generated using pymatgen
data_VReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79407677
_cell_length_b 5.55716173
_cell_length_c 5.55711820
_cell_angle_alpha 61.95514755
_cell_angle_beta 91.26544827
_cell_angle_gamma 91.26849230
_symmetry_Int_Tables_number 1
_chemical_formula_structural VReO4
_chemical_formula_sum 'V2 Re2 O8'
_cell_volume 130.62225329
_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 0.48880600 0.51422100 0.01414600 1
V V1 1 0.51138500 0.98584300 0.48582500 1
Re Re2 1 0.99998300 0.03095000 0.96906300 1
Re Re3 1 0.99996900 0.46900300 0.53100000 1
O O4 1 0.21890000 0.13346300 0.63356700 1
O O5 1 0.18785100 0.65705200 0.15695500 1
O O6 1 0.81205500 0.84294500 0.34289400 1
O O7 1 0.78107700 0.36645100 0.86658000 1
O O8 1 0.29034100 0.15206900 0.13267800 1
O O9 1 0.29037400 0.63277800 0.65208900 1
O O10 1 0.70962300 0.34793500 0.36721400 1
O O11 1 0.70963800 0.86729200 0.84798900 1
| 12 | 12 |
# generated using pymatgen
data_VReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.52903714
_cell_length_b 5.72054800
_cell_length_c 4.79407677
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.47778584
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VReO4
_chemical_formula_sum 'V4 Re4 O16'
_cell_volume 261.24450700
_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 0.73581100 0.00000000 0.51128950 1.0
V V1 1 0.26418900 0.00000000 0.48871050 1.0
V V2 1 0.23581100 0.50000000 0.51128950 1.0
V V3 1 0.76418900 0.50000000 0.48871050 1.0
Re Re4 1 0.50000000 0.28090600 0.00000000 1.0
Re Re5 1 0.50000000 0.71909400 0.00000000 1.0
Re Re6 1 0.00000000 0.78090600 0.00000000 1.0
Re Re7 1 0.00000000 0.21909400 0.00000000 1.0
O O8 1 0.61647950 0.50000000 0.78119550 1.0
O O9 1 0.59299100 0.00000000 0.81224450 1.0
O O10 1 0.40700900 0.00000000 0.18775550 1.0
O O11 1 0.38352050 0.50000000 0.21880450 1.0
O O12 1 0.85762100 0.75965800 0.70975450 1.0
O O13 1 0.35762100 0.74034200 0.70975450 1.0
O O14 1 0.64237900 0.74034200 0.29024550 1.0
O O15 1 0.14237900 0.75965800 0.29024550 1.0
O O16 1 0.11647950 0.00000000 0.78119550 1.0
O O17 1 0.09299100 0.50000000 0.81224450 1.0
O O18 1 0.90700900 0.50000000 0.18775550 1.0
O O19 1 0.88352050 0.00000000 0.21880450 1.0
O O20 1 0.35762100 0.25965800 0.70975450 1.0
O O21 1 0.85762100 0.24034200 0.70975450 1.0
O O22 1 0.14237900 0.24034200 0.29024550 1.0
O O23 1 0.64237900 0.25965800 0.29024550 1.0
|
976 | 26,881 |
mp-557151
| -1.051541 | 2.0324 |
ZnS
| 0.01159 |
['S', 'Zn']
|
# generated using pymatgen
data_ZnS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 25.25338402
_cell_length_b 25.25338402
_cell_length_c 25.25338355
_cell_angle_alpha 8.75481661
_cell_angle_beta 8.75481661
_cell_angle_gamma 8.75481716
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnS
_chemical_formula_sum 'Zn8 S8'
_cell_volume 323.74255997
_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
Zn Zn0 1 0.70832400 0.70832400 0.70832400 1
Zn Zn1 1 0.41664200 0.41664200 0.41664200 1
Zn Zn2 1 0.99999000 0.99999000 0.99999000 1
Zn Zn3 1 0.12499200 0.12499200 0.12499200 1
Zn Zn4 1 0.24998800 0.24998800 0.24998800 1
Zn Zn5 1 0.49998900 0.49998900 0.49998900 1
Zn Zn6 1 0.87498700 0.87498700 0.87498700 1
Zn Zn7 1 0.62497400 0.62497400 0.62497400 1
S S8 1 0.84376300 0.84376300 0.84376300 1
S S9 1 0.38543100 0.38543100 0.38543100 1
S S10 1 0.09374400 0.09374400 0.09374400 1
S S11 1 0.21876500 0.21876500 0.21876500 1
S S12 1 0.46878400 0.46878400 0.46878400 1
S S13 1 0.67711700 0.67711700 0.67711700 1
S S14 1 0.59376300 0.59376300 0.59376300 1
S S15 1 0.96874100 0.96874100 0.96874100 1
| 160 | 160 |
# generated using pymatgen
data_ZnS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85497386
_cell_length_b 3.85497386
_cell_length_c 75.46534370
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnS
_chemical_formula_sum 'Zn24 S24'
_cell_volume 971.22770304
_cell_formula_units_Z 24
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.04165733 1.0
Zn Zn1 1 0.33333333 0.66666667 0.08330867 1.0
Zn Zn2 1 0.66666667 0.33333333 0.33332333 1.0
Zn Zn3 1 0.00000000 0.00000000 0.12499200 1.0
Zn Zn4 1 0.00000000 0.00000000 0.24998800 1.0
Zn Zn5 1 0.33333333 0.66666667 0.16665567 1.0
Zn Zn6 1 0.66666667 0.33333333 0.20832033 1.0
Zn Zn7 1 0.33333333 0.66666667 0.29164067 1.0
Zn Zn8 1 0.33333333 0.66666667 0.37499067 1.0
Zn Zn9 1 0.00000000 0.00000000 0.41664200 1.0
Zn Zn10 1 0.33333333 0.66666667 0.66665667 1.0
Zn Zn11 1 0.66666667 0.33333333 0.45832533 1.0
Zn Zn12 1 0.66666667 0.33333333 0.58332133 1.0
Zn Zn13 1 0.00000000 0.00000000 0.49998900 1.0
Zn Zn14 1 0.33333333 0.66666667 0.54165367 1.0
Zn Zn15 1 0.00000000 0.00000000 0.62497400 1.0
Zn Zn16 1 0.00000000 0.00000000 0.70832400 1.0
Zn Zn17 1 0.66666667 0.33333333 0.74997533 1.0
Zn Zn18 1 0.00000000 0.00000000 0.99999000 1.0
Zn Zn19 1 0.33333333 0.66666667 0.79165867 1.0
Zn Zn20 1 0.33333333 0.66666667 0.91665467 1.0
Zn Zn21 1 0.66666667 0.33333333 0.83332233 1.0
Zn Zn22 1 0.00000000 0.00000000 0.87498700 1.0
Zn Zn23 1 0.66666667 0.33333333 0.95830733 1.0
S S24 1 0.66666667 0.33333333 0.17709633 1.0
S S25 1 0.33333333 0.66666667 0.05209767 1.0
S S26 1 0.00000000 0.00000000 0.09374400 1.0
S S27 1 0.00000000 0.00000000 0.21876500 1.0
S S28 1 0.33333333 0.66666667 0.13545067 1.0
S S29 1 0.66666667 0.33333333 0.01045033 1.0
S S30 1 0.33333333 0.66666667 0.26042967 1.0
S S31 1 0.66666667 0.33333333 0.30207433 1.0
S S32 1 0.33333333 0.66666667 0.51042967 1.0
S S33 1 0.00000000 0.00000000 0.38543100 1.0
S S34 1 0.66666667 0.33333333 0.42707733 1.0
S S35 1 0.66666667 0.33333333 0.55209833 1.0
S S36 1 0.00000000 0.00000000 0.46878400 1.0
S S37 1 0.33333333 0.66666667 0.34378367 1.0
S S38 1 0.00000000 0.00000000 0.59376300 1.0
S S39 1 0.33333333 0.66666667 0.63540767 1.0
S S40 1 0.00000000 0.00000000 0.84376300 1.0
S S41 1 0.66666667 0.33333333 0.71876433 1.0
S S42 1 0.33333333 0.66666667 0.76041067 1.0
S S43 1 0.33333333 0.66666667 0.88543167 1.0
S S44 1 0.66666667 0.33333333 0.80211733 1.0
S S45 1 0.00000000 0.00000000 0.67711700 1.0
S S46 1 0.66666667 0.33333333 0.92709633 1.0
S S47 1 0.00000000 0.00000000 0.96874100 1.0
|
977 | 32,751 |
mp-1225338
| -0.810538 | 0 |
Dy4Cu5P7
| 0.026602 |
['Cu', 'Dy', 'P']
|
# generated using pymatgen
data_Dy4Cu5P7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32738540
_cell_length_b 10.32738540
_cell_length_c 10.32738540
_cell_angle_alpha 150.39779407
_cell_angle_beta 150.39779407
_cell_angle_gamma 42.35779661
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4Cu5P7
_chemical_formula_sum 'Dy4 Cu5 P7'
_cell_volume 268.11468043
_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 0.62464700 0.14385200 0.00000000 1
Dy Dy1 1 0.14385200 0.62464700 0.00000000 1
Dy Dy2 1 0.37535300 0.37535300 0.51920500 1
Dy Dy3 1 0.85614800 0.85614800 0.48079500 1
Cu Cu4 1 0.74936100 0.74936100 0.00000000 1
Cu Cu5 1 0.25063900 0.25063900 0.00000000 1
Cu Cu6 1 0.25000000 0.75000000 0.50000000 1
Cu Cu7 1 0.75000000 0.25000000 0.50000000 1
Cu Cu8 1 0.00000000 0.00000000 0.00000000 1
P P9 1 0.41718500 0.92608200 0.00000000 1
P P10 1 0.92608200 0.41718500 0.00000000 1
P P11 1 0.58281500 0.58281500 0.50889700 1
P P12 1 0.07391800 0.07391800 0.49110300 1
P P13 1 0.50000000 0.50000000 0.00000000 1
P P14 1 0.50000000 0.00000000 0.50000000 1
P P15 1 0.00000000 0.50000000 0.50000000 1
| 121 | 121 |
# generated using pymatgen
data_Dy4Cu5P7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27655800
_cell_length_b 5.27655800
_cell_length_c 19.25968401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4Cu5P7
_chemical_formula_sum 'Dy8 Cu10 P14'
_cell_volume 536.22936140
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.24039750 0.24039750 0.61575050 1.0
Dy Dy1 1 0.75960250 0.75960250 0.61575050 1.0
Dy Dy2 1 0.74039750 0.25960250 0.88424950 1.0
Dy Dy3 1 0.25960250 0.74039750 0.88424950 1.0
Dy Dy4 1 0.74039750 0.74039750 0.11575050 1.0
Dy Dy5 1 0.25960250 0.25960250 0.11575050 1.0
Dy Dy6 1 0.24039750 0.75960250 0.38424950 1.0
Dy Dy7 1 0.75960250 0.24039750 0.38424950 1.0
Cu Cu8 1 0.50000000 0.50000000 0.75063900 1.0
Cu Cu9 1 0.00000000 0.00000000 0.74936100 1.0
Cu Cu10 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu12 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.00000000 0.25063900 1.0
Cu Cu14 1 0.50000000 0.50000000 0.24936100 1.0
Cu Cu15 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu16 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu17 1 0.50000000 0.50000000 0.50000000 1.0
P P18 1 0.24555150 0.24555150 0.82836650 1.0
P P19 1 0.75444850 0.75444850 0.82836650 1.0
P P20 1 0.74555150 0.25444850 0.67163350 1.0
P P21 1 0.25444850 0.74555150 0.67163350 1.0
P P22 1 0.50000000 0.50000000 0.00000000 1.0
P P23 1 0.00000000 0.50000000 0.00000000 1.0
P P24 1 0.50000000 0.00000000 0.00000000 1.0
P P25 1 0.74555150 0.74555150 0.32836650 1.0
P P26 1 0.25444850 0.25444850 0.32836650 1.0
P P27 1 0.24555150 0.75444850 0.17163350 1.0
P P28 1 0.75444850 0.24555150 0.17163350 1.0
P P29 1 0.00000000 0.00000000 0.50000000 1.0
P P30 1 0.50000000 0.00000000 0.50000000 1.0
P P31 1 0.00000000 0.50000000 0.50000000 1.0
|
978 | 15,126 |
mp-1205622
| -0.675031 | 0 |
YPRu2C
| 0 |
['C', 'P', 'Ru', 'Y']
|
# generated using pymatgen
data_YPRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85338890
_cell_length_b 5.85338890
_cell_length_c 7.07003900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.14645609
_symmetry_Int_Tables_number 1
_chemical_formula_structural YPRu2C
_chemical_formula_sum 'Y2 P2 Ru4 C2'
_cell_volume 148.64623356
_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
Y Y0 1 0.54437700 0.45562300 0.25000000 1
Y Y1 1 0.45562300 0.54437700 0.75000000 1
P P2 1 0.26804200 0.73195800 0.25000000 1
P P3 1 0.73195800 0.26804200 0.75000000 1
Ru Ru4 1 0.83471800 0.16528200 0.05310200 1
Ru Ru5 1 0.16528200 0.83471800 0.94689800 1
Ru Ru6 1 0.16528200 0.83471800 0.55310200 1
Ru Ru7 1 0.83471800 0.16528200 0.44689800 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_YPRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79720400
_cell_length_b 11.07383801
_cell_length_c 7.07003900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YPRu2C
_chemical_formula_sum 'Y4 P4 Ru8 C4'
_cell_volume 297.29246752
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.45562300 0.75000000 1.0
Y Y1 1 0.50000000 0.04437700 0.25000000 1.0
Y Y2 1 0.50000000 0.95562300 0.75000000 1.0
Y Y3 1 0.00000000 0.54437700 0.25000000 1.0
P P4 1 0.50000000 0.23195800 0.75000000 1.0
P P5 1 0.00000000 0.26804200 0.25000000 1.0
P P6 1 0.00000000 0.73195800 0.75000000 1.0
P P7 1 0.50000000 0.76804200 0.25000000 1.0
Ru Ru8 1 0.00000000 0.16528200 0.94689800 1.0
Ru Ru9 1 0.50000000 0.33471800 0.05310200 1.0
Ru Ru10 1 0.50000000 0.33471800 0.44689800 1.0
Ru Ru11 1 0.00000000 0.16528200 0.55310200 1.0
Ru Ru12 1 0.50000000 0.66528200 0.94689800 1.0
Ru Ru13 1 0.00000000 0.83471800 0.05310200 1.0
Ru Ru14 1 0.00000000 0.83471800 0.44689800 1.0
Ru Ru15 1 0.50000000 0.66528200 0.55310200 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
|
979 | 27,266 |
mp-1226863
| -2.74684 | 4.4927 |
CaBHO3
| 0.01236 |
['B', 'Ca', 'H', 'O']
|
# generated using pymatgen
data_CaBHO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58168032
_cell_length_b 5.45811900
_cell_length_c 6.87614349
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.31318898
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaBHO3
_chemical_formula_sum 'Ca2 B2 H2 O6'
_cell_volume 134.31382417
_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 0.74830100 0.73929700 0.64206500 1
Ca Ca1 1 0.25169900 0.23929700 0.35793500 1
B B2 1 0.22589900 0.24396300 0.77224700 1
B B3 1 0.77410100 0.74396300 0.22775300 1
H H4 1 0.04223800 0.42081200 0.99766600 1
H H5 1 0.95776200 0.92081200 0.00233400 1
O O6 1 0.12897200 0.25348100 0.97166900 1
O O7 1 0.87102800 0.75348100 0.02833100 1
O O8 1 0.26149800 0.02071100 0.68641100 1
O O9 1 0.73850200 0.52071100 0.31358900 1
O O10 1 0.74528300 0.95873700 0.33000300 1
O O11 1 0.25471700 0.45873700 0.66999700 1
| 4 | 4 |
# generated using pymatgen
data_CaBHO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58168032
_cell_length_b 5.45811900
_cell_length_c 6.87614349
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.31318898
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaBHO3
_chemical_formula_sum 'Ca2 B2 H2 O6'
_cell_volume 134.31382405
_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 0.25169900 0.26070300 0.35793500 1.0
Ca Ca1 1 0.74830100 0.76070300 0.64206500 1.0
B B2 1 0.77410100 0.75603700 0.22775300 1.0
B B3 1 0.22589900 0.25603700 0.77224700 1.0
H H4 1 0.95776200 0.57918800 0.00233400 1.0
H H5 1 0.04223800 0.07918800 0.99766600 1.0
O O6 1 0.87102800 0.74651900 0.02833100 1.0
O O7 1 0.12897200 0.24651900 0.97166900 1.0
O O8 1 0.73850200 0.97928900 0.31358900 1.0
O O9 1 0.26149800 0.47928900 0.68641100 1.0
O O10 1 0.25471700 0.04126300 0.66999700 1.0
O O11 1 0.74528300 0.54126300 0.33000300 1.0
|
980 | 12,026 |
mp-10714
| -0.540408 | 0 |
TmRh3C
| 0 |
['Tm', 'Rh', 'C']
|
# generated using pymatgen
data_TmRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16232600
_cell_length_b 4.16232600
_cell_length_c 4.16232600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmRh3C
_chemical_formula_sum 'Tm1 Rh3 C1'
_cell_volume 72.11212201
_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 0.00000000 0.00000000 0.00000000 1
Rh Rh1 1 0.00000000 0.50000000 0.50000000 1
Rh Rh2 1 0.50000000 0.50000000 0.00000000 1
Rh Rh3 1 0.50000000 0.00000000 0.50000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
| 221 | 221 |
# generated using pymatgen
data_TmRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16232600
_cell_length_b 4.16232600
_cell_length_c 4.16232600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmRh3C
_chemical_formula_sum 'Tm1 Rh3 C1'
_cell_volume 72.11212201
_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 0.00000000 0.00000000 0.00000000 1.0
Rh Rh1 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh2 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh3 1 0.50000000 0.00000000 0.50000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
|
981 | 16,265 |
mp-23219
| -0.663818 | 0 |
CuBr2
| 0 |
['Cu', 'Br']
|
# generated using pymatgen
data_CuBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22377869
_cell_length_b 4.22377869
_cell_length_c 7.06066572
_cell_angle_alpha 64.08512044
_cell_angle_beta 64.08512044
_cell_angle_gamma 48.84222662
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBr2
_chemical_formula_sum 'Cu1 Br2'
_cell_volume 83.20007675
_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 0.00000000 0.00000000 0.00000000 1
Br Br1 1 0.50937400 0.50937400 0.75800100 1
Br Br2 1 0.49062600 0.49062600 0.24199900 1
| 12 | 12 |
# generated using pymatgen
data_CuBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69176601
_cell_length_b 3.49255800
_cell_length_c 7.06066572
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.68399098
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBr2
_chemical_formula_sum 'Cu2 Br4'
_cell_volume 166.40015385
_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
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.50000000 0.00000000 1.0
Br Br2 1 0.50937400 0.00000000 0.24199900 1.0
Br Br3 1 0.49062600 0.00000000 0.75800100 1.0
Br Br4 1 0.00937400 0.50000000 0.24199900 1.0
Br Br5 1 0.99062600 0.50000000 0.75800100 1.0
|
982 | 17,700 |
mp-1220323
| -0.129539 | 0 |
NbTc
| 0 |
['Nb', 'Tc']
|
# generated using pymatgen
data_NbTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81692898
_cell_length_b 2.81692898
_cell_length_c 4.41925500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.83728334
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbTc
_chemical_formula_sum 'Nb1 Tc1'
_cell_volume 32.77359122
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
Tc Tc1 1 0.50000000 0.50000000 0.50000000 1
| 65 | 65 |
# generated using pymatgen
data_NbTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19764201
_cell_length_b 4.63847401
_cell_length_c 4.41925500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbTc
_chemical_formula_sum 'Nb2 Tc2'
_cell_volume 65.54718265
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb1 1 0.50000000 0.50000000 0.00000000 1.0
Tc Tc2 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc3 1 0.00000000 0.50000000 0.50000000 1.0
|
983 | 35,282 |
mp-1246164
| -0.556869 | 0 |
Ba3CoN3
| 0.035479 |
['Ba', 'Co', 'N']
|
# generated using pymatgen
data_Ba3CoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10691053
_cell_length_b 8.11015324
_cell_length_c 5.63252700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.02822004
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3CoN3
_chemical_formula_sum 'Ba6 Co2 N6'
_cell_volume 320.62308321
_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 0.91828500 0.63600300 0.25000000 1
Ba Ba1 1 0.71794600 0.08183100 0.25000000 1
Ba Ba2 1 0.36389900 0.28245300 0.25000000 1
Ba Ba3 1 0.08171500 0.36399700 0.75000000 1
Ba Ba4 1 0.28205400 0.91816900 0.75000000 1
Ba Ba5 1 0.63610100 0.71754700 0.75000000 1
Co Co6 1 0.66665600 0.33308900 0.75000000 1
Co Co7 1 0.33334400 0.66691100 0.25000000 1
N N8 1 0.87182700 0.55888400 0.75000000 1
N N9 1 0.68682700 0.12812500 0.75000000 1
N N10 1 0.44144800 0.31344400 0.75000000 1
N N11 1 0.12817300 0.44111600 0.25000000 1
N N12 1 0.31317300 0.87187500 0.25000000 1
N N13 1 0.55855200 0.68655600 0.25000000 1
| 176 | 176 |
# generated using pymatgen
data_Ba3CoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10853189
_cell_length_b 8.10853189
_cell_length_c 5.63252700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3CoN3
_chemical_formula_sum 'Ba6 Co2 N6'
_cell_volume 320.71433462
_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 0.91877367 0.63624733 0.25000000 1.0
Ba Ba1 1 0.71747367 0.08122633 0.25000000 1.0
Ba Ba2 1 0.36375267 0.28252633 0.25000000 1.0
Ba Ba3 1 0.08122633 0.36375267 0.75000000 1.0
Ba Ba4 1 0.28252633 0.91877367 0.75000000 1.0
Ba Ba5 1 0.63624733 0.71747367 0.75000000 1.0
Co Co6 1 0.66666667 0.33333333 0.75000000 1.0
Co Co7 1 0.33333333 0.66666667 0.25000000 1.0
N N8 1 0.87231567 0.55912833 0.75000000 1.0
N N9 1 0.68681267 0.12768433 0.75000000 1.0
N N10 1 0.44087167 0.31318733 0.75000000 1.0
N N11 1 0.12768433 0.44087167 0.25000000 1.0
N N12 1 0.31318733 0.87231567 0.25000000 1.0
N N13 1 0.55912833 0.68681267 0.25000000 1.0
|
984 | 30,637 |
mp-1188342
| -0.477823 | 0 |
Tb5Ga3
| 0.021197 |
['Ga', 'Tb']
|
# generated using pymatgen
data_Tb5Ga3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92827383
_cell_length_b 8.92827383
_cell_length_c 8.92827383
_cell_angle_alpha 128.90580247
_cell_angle_beta 128.90580247
_cell_angle_gamma 75.16218882
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Ga3
_chemical_formula_sum 'Tb10 Ga6'
_cell_volume 419.58587153
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.50000000 0.00000000 1
Tb Tb1 1 0.00000000 0.00000000 0.00000000 1
Tb Tb2 1 0.52268700 0.02268700 0.84030700 1
Tb Tb3 1 0.18238000 0.68238000 0.15969300 1
Tb Tb4 1 0.02268700 0.18238000 0.50000000 1
Tb Tb5 1 0.68238000 0.52268700 0.50000000 1
Tb Tb6 1 0.47731300 0.97731300 0.15969300 1
Tb Tb7 1 0.81762000 0.31762000 0.84030700 1
Tb Tb8 1 0.97731300 0.81762000 0.50000000 1
Tb Tb9 1 0.31762000 0.47731300 0.50000000 1
Ga Ga10 1 0.25000000 0.25000000 0.00000000 1
Ga Ga11 1 0.75000000 0.75000000 0.00000000 1
Ga Ga12 1 0.87813000 0.37813000 0.25625900 1
Ga Ga13 1 0.12187000 0.62187000 0.74374100 1
Ga Ga14 1 0.37813000 0.12187000 0.50000000 1
Ga Ga15 1 0.62187000 0.87813000 0.50000000 1
| 140 | 140 |
# generated using pymatgen
data_Tb5Ga3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70068800
_cell_length_b 7.70068800
_cell_length_c 14.15115200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Ga3
_chemical_formula_sum 'Tb20 Ga12'
_cell_volume 839.17174321
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.50000000 0.50000000 1.0
Tb Tb1 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb2 1 0.17015350 0.67015350 0.14746650 1.0
Tb Tb3 1 0.82984650 0.32984650 0.14746650 1.0
Tb Tb4 1 0.67015350 0.82984650 0.14746650 1.0
Tb Tb5 1 0.32984650 0.17015350 0.14746650 1.0
Tb Tb6 1 0.32984650 0.82984650 0.35253350 1.0
Tb Tb7 1 0.67015350 0.17015350 0.35253350 1.0
Tb Tb8 1 0.82984650 0.67015350 0.35253350 1.0
Tb Tb9 1 0.17015350 0.32984650 0.35253350 1.0
Tb Tb10 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb11 1 0.50000000 0.50000000 0.00000000 1.0
Tb Tb12 1 0.67015350 0.17015350 0.64746650 1.0
Tb Tb13 1 0.32984650 0.82984650 0.64746650 1.0
Tb Tb14 1 0.17015350 0.32984650 0.64746650 1.0
Tb Tb15 1 0.82984650 0.67015350 0.64746650 1.0
Tb Tb16 1 0.82984650 0.32984650 0.85253350 1.0
Tb Tb17 1 0.17015350 0.67015350 0.85253350 1.0
Tb Tb18 1 0.32984650 0.17015350 0.85253350 1.0
Tb Tb19 1 0.67015350 0.82984650 0.85253350 1.0
Ga Ga20 1 0.00000000 0.00000000 0.25000000 1.0
Ga Ga21 1 0.50000000 0.50000000 0.25000000 1.0
Ga Ga22 1 0.87812950 0.37812950 0.50000000 1.0
Ga Ga23 1 0.62187050 0.12187050 0.00000000 1.0
Ga Ga24 1 0.37812950 0.12187050 0.50000000 1.0
Ga Ga25 1 0.62187050 0.87812950 0.50000000 1.0
Ga Ga26 1 0.50000000 0.50000000 0.75000000 1.0
Ga Ga27 1 0.00000000 0.00000000 0.75000000 1.0
Ga Ga28 1 0.37812950 0.87812950 0.00000000 1.0
Ga Ga29 1 0.12187050 0.62187050 0.50000000 1.0
Ga Ga30 1 0.87812950 0.62187050 0.00000000 1.0
Ga Ga31 1 0.12187050 0.37812950 0.00000000 1.0
|
985 | 13,425 |
mp-8253
| -2.061882 | 2.2944 |
Na5ReO6
| 0 |
['Na', 'Re', 'O']
|
# generated using pymatgen
data_Na5ReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69904129
_cell_length_b 5.69904129
_cell_length_c 5.67180615
_cell_angle_alpha 79.64694781
_cell_angle_beta 79.64694781
_cell_angle_gamma 119.41000821
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5ReO6
_chemical_formula_sum 'Na5 Re1 O6'
_cell_volume 149.94595691
_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 0.82908600 0.17091400 0.50000000 1
Na Na1 1 0.33353700 0.66646300 0.00000000 1
Na Na2 1 0.66646300 0.33353700 0.00000000 1
Na Na3 1 0.50000000 0.50000000 0.50000000 1
Na Na4 1 0.17091400 0.82908600 0.50000000 1
Re Re5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.20306300 0.20306300 0.20226300 1
O O7 1 0.93019100 0.65371800 0.21396500 1
O O8 1 0.34628200 0.06980900 0.78603500 1
O O9 1 0.06980900 0.34628200 0.78603500 1
O O10 1 0.65371800 0.93019100 0.21396500 1
O O11 1 0.79693700 0.79693700 0.79773700 1
| 12 | 12 |
# generated using pymatgen
data_Na5ReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74978800
_cell_length_b 9.84155600
_cell_length_c 5.67180615
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.87032275
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5ReO6
_chemical_formula_sum 'Na10 Re2 O12'
_cell_volume 299.89191356
_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 0.50000000 0.67091400 0.50000000 1.0
Na Na1 1 0.50000000 0.16646300 0.00000000 1.0
Na Na2 1 0.50000000 0.83353700 0.00000000 1.0
Na Na3 1 0.50000000 0.00000000 0.50000000 1.0
Na Na4 1 0.50000000 0.32908600 0.50000000 1.0
Na Na5 1 0.00000000 0.17091400 0.50000000 1.0
Na Na6 1 0.00000000 0.66646300 0.00000000 1.0
Na Na7 1 0.00000000 0.33353700 0.00000000 1.0
Na Na8 1 0.00000000 0.50000000 0.50000000 1.0
Na Na9 1 0.00000000 0.82908600 0.50000000 1.0
Re Re10 1 0.00000000 0.00000000 0.00000000 1.0
Re Re11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.79693700 0.00000000 0.20226300 1.0
O O13 1 0.20804550 0.86176350 0.21396500 1.0
O O14 1 0.79195450 0.86176350 0.78603500 1.0
O O15 1 0.79195450 0.13823650 0.78603500 1.0
O O16 1 0.20804550 0.13823650 0.21396500 1.0
O O17 1 0.20306300 0.00000000 0.79773700 1.0
O O18 1 0.29693700 0.50000000 0.20226300 1.0
O O19 1 0.70804550 0.36176350 0.21396500 1.0
O O20 1 0.29195450 0.36176350 0.78603500 1.0
O O21 1 0.29195450 0.63823650 0.78603500 1.0
O O22 1 0.70804550 0.63823650 0.21396500 1.0
O O23 1 0.70306300 0.50000000 0.79773700 1.0
|
986 | 25,104 |
mp-1185386
| -0.296902 | 0 |
LiGdTl2
| 0.008104 |
['Gd', 'Li', 'Tl']
|
# generated using pymatgen
data_LiGdTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20256360
_cell_length_b 5.20256360
_cell_length_c 5.20256360
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGdTl2
_chemical_formula_sum 'Li1 Gd1 Tl2'
_cell_volume 99.57199209
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Gd Gd1 1 0.50000000 0.50000000 0.50000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_LiGdTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35753600
_cell_length_b 7.35753600
_cell_length_c 7.35753600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGdTl2
_chemical_formula_sum 'Li4 Gd4 Tl8'
_cell_volume 398.28796872
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Gd Gd4 1 0.00000000 0.50000000 0.00000000 1.0
Gd Gd5 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd6 1 0.50000000 0.50000000 0.50000000 1.0
Gd Gd7 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.25000000 1.0
|
987 | 24,678 |
mp-1216392
| -2.443056 | 1.6545 |
VCrO3
| 0.007511 |
['Cr', 'O', 'V']
|
# generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09395200
_cell_length_b 5.51963563
_cell_length_c 5.09395810
_cell_angle_alpha 62.51947832
_cell_angle_beta 120.00009278
_cell_angle_gamma 90.00018649
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrO3
_chemical_formula_sum 'V2 Cr2 O6'
_cell_volume 104.96264149
_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 0.64953900 0.05137200 0.29907500 1
V V1 1 0.14954000 0.55136800 0.29908200 1
Cr Cr2 1 0.84822700 0.45533700 0.69644900 1
Cr Cr3 1 0.34822000 0.95534400 0.69644500 1
O O4 1 0.05749700 0.74775800 0.50619700 1
O O5 1 0.74602500 0.74776200 0.80352500 1
O O6 1 0.44870600 0.74776700 0.19475200 1
O O7 1 0.24604300 0.24776900 0.19474900 1
O O8 1 0.55750300 0.24776300 0.80352500 1
O O9 1 0.94869800 0.24775800 0.50620000 1
| 161 | 161 |
# generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09394995
_cell_length_b 5.09394995
_cell_length_c 14.01249800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrO3
_chemical_formula_sum 'V6 Cr6 O18'
_cell_volume 314.88758857
_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
V V0 1 0.66666667 0.33333333 0.98286933 1.0
V V1 1 0.33333333 0.66666667 0.81620267 1.0
V V2 1 0.33333333 0.66666667 0.31620267 1.0
V V3 1 0.00000000 0.00000000 0.14953600 1.0
V V4 1 0.00000000 0.00000000 0.64953600 1.0
V V5 1 0.66666667 0.33333333 0.48286933 1.0
Cr Cr6 1 0.00000000 0.00000000 0.84821433 1.0
Cr Cr7 1 0.66666667 0.33333333 0.68154767 1.0
Cr Cr8 1 0.66666667 0.33333333 0.18154767 1.0
Cr Cr9 1 0.33333333 0.66666667 0.01488100 1.0
Cr Cr10 1 0.33333333 0.66666667 0.51488100 1.0
Cr Cr11 1 0.00000000 1.00000000 0.34821433 1.0
O O12 1 0.99528733 0.30204067 0.75074067 1.0
O O13 1 0.69795933 0.69324667 0.75074067 1.0
O O14 1 0.30675333 0.00471267 0.75074067 1.0
O O15 1 0.64008667 0.96870733 0.91740733 1.0
O O16 1 0.03129267 0.67137933 0.91740733 1.0
O O17 1 0.32862067 0.35991333 0.91740733 1.0
O O18 1 0.66195400 0.63537400 0.08407400 1.0
O O19 1 0.36462600 0.02658000 0.08407400 1.0
O O20 1 0.97342000 0.33804600 0.08407400 1.0
O O21 1 0.30675333 0.30204067 0.25074067 1.0
O O22 1 0.69795933 0.00471267 0.25074067 1.0
O O23 1 0.99528733 0.69324667 0.25074067 1.0
O O24 1 0.32862067 0.96870733 0.41740733 1.0
O O25 1 0.03129267 0.35991333 0.41740733 1.0
O O26 1 0.64008667 0.67137933 0.41740733 1.0
O O27 1 0.97342000 0.63537400 0.58407400 1.0
O O28 1 0.36462600 0.33804600 0.58407400 1.0
O O29 1 0.66195400 0.02658000 0.58407400 1.0
|
988 | 22,667 |
mp-1218438
| -2.693019 | 0 |
Sr3Nd(FeO4)2
| 0.003998 |
['Fe', 'Nd', 'O', 'Sr']
|
# generated using pymatgen
data_Sr3Nd(FeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91649566
_cell_length_b 6.91649566
_cell_length_c 5.49320200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.33522757
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Nd(FeO4)2
_chemical_formula_sum 'Sr3 Nd1 Fe2 O8'
_cell_volume 191.13569466
_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 0.64550100 0.35449900 0.00000000 1
Sr Sr1 1 0.35569700 0.64430300 0.00000000 1
Sr Sr2 1 0.85458900 0.14541100 0.50000000 1
Nd Nd3 1 0.14067600 0.85932400 0.50000000 1
Fe Fe4 1 0.50130700 0.49869300 0.50000000 1
Fe Fe5 1 0.99724800 0.00275200 0.00000000 1
O O6 1 0.84155100 0.15844900 0.00000000 1
O O7 1 0.32348000 0.67652000 0.50000000 1
O O8 1 0.66453300 0.33546700 0.50000000 1
O O9 1 0.16088600 0.83911400 0.00000000 1
O O10 1 0.25269500 0.24542900 0.25786200 1
O O11 1 0.75457100 0.74730500 0.74213800 1
O O12 1 0.75457100 0.74730500 0.25786200 1
O O13 1 0.25269500 0.24542900 0.74213800 1
| 38 | 38 |
# generated using pymatgen
data_Sr3Nd(FeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47875800
_cell_length_b 12.70176600
_cell_length_c 5.49320200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Nd(FeO4)2
_chemical_formula_sum 'Sr6 Nd2 Fe4 O16'
_cell_volume 382.27138957
_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 0.50000000 0.85449900 0.00000000 1.0
Sr Sr1 1 0.00000000 0.64430300 0.00000000 1.0
Sr Sr2 1 0.50000000 0.64541100 0.50000000 1.0
Sr Sr3 1 0.00000000 0.35449900 0.00000000 1.0
Sr Sr4 1 0.50000000 0.14430300 0.00000000 1.0
Sr Sr5 1 0.00000000 0.14541100 0.50000000 1.0
Nd Nd6 1 0.00000000 0.85932400 0.50000000 1.0
Nd Nd7 1 0.50000000 0.35932400 0.50000000 1.0
Fe Fe8 1 0.50000000 0.99869300 0.50000000 1.0
Fe Fe9 1 0.50000000 0.50275200 0.00000000 1.0
Fe Fe10 1 0.00000000 0.49869300 0.50000000 1.0
Fe Fe11 1 0.00000000 0.00275200 0.00000000 1.0
O O12 1 0.50000000 0.65844900 0.00000000 1.0
O O13 1 0.00000000 0.67652000 0.50000000 1.0
O O14 1 0.50000000 0.83546700 0.50000000 1.0
O O15 1 0.00000000 0.83911400 0.00000000 1.0
O O16 1 0.24906200 0.99636700 0.25786200 1.0
O O17 1 0.75093800 0.99636700 0.74213800 1.0
O O18 1 0.75093800 0.99636700 0.25786200 1.0
O O19 1 0.24906200 0.99636700 0.74213800 1.0
O O20 1 0.00000000 0.15844900 0.00000000 1.0
O O21 1 0.50000000 0.17652000 0.50000000 1.0
O O22 1 0.00000000 0.33546700 0.50000000 1.0
O O23 1 0.50000000 0.33911400 0.00000000 1.0
O O24 1 0.74906200 0.49636700 0.25786200 1.0
O O25 1 0.25093800 0.49636700 0.74213800 1.0
O O26 1 0.25093800 0.49636700 0.25786200 1.0
O O27 1 0.74906200 0.49636700 0.74213800 1.0
|
989 | 26,875 |
mp-555251
| -3.256429 | 5.8136 |
SiO2
| 0.01075 |
['O', 'Si']
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05919617
_cell_length_b 7.05919617
_cell_length_c 7.05919617
_cell_angle_alpha 137.76727125
_cell_angle_beta 107.90760162
_cell_angle_gamma 87.25427287
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si4 O8'
_cell_volume 215.91939473
_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 0.74461800 0.59991300 0.14352900 1
Si Si1 1 0.25538200 0.39891100 0.85529400 1
Si Si2 1 0.04361600 0.89891100 0.14352900 1
Si Si3 1 0.95638400 0.09991300 0.85529400 1
O O4 1 0.87088100 0.37573400 0.09406800 1
O O5 1 0.00000000 0.93104400 0.93104400 1
O O6 1 0.78166600 0.87573400 0.50485300 1
O O7 1 0.12911900 0.22318700 0.50485300 1
O O8 1 0.17278500 0.21579200 0.88857700 1
O O9 1 0.82721500 0.71579200 0.04300600 1
O O10 1 0.50000000 0.43104400 0.93104400 1
O O11 1 0.21833400 0.72318700 0.09406800 1
| 46 | 46 |
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08633800
_cell_length_b 8.30779000
_cell_length_c 10.21953000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si8 O16'
_cell_volume 431.83878922
_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
Si Si0 1 0.50058800 0.35588250 0.89949900 1.0
Si Si1 1 0.50058800 0.64411750 0.10050100 1.0
Si Si2 1 0.00058800 0.85588250 0.10050100 1.0
Si Si3 1 0.00058800 0.14411750 0.89949900 1.0
Si Si4 1 0.00058800 0.85588250 0.39949900 1.0
Si Si5 1 0.00058800 0.14411750 0.60050100 1.0
Si Si6 1 0.50058800 0.35588250 0.60050100 1.0
Si Si7 1 0.50058800 0.64411750 0.39949900 1.0
O O8 1 0.70053950 0.20539200 0.92372650 1.0
O O9 1 0.06895600 0.00000000 0.00000000 1.0
O O10 1 0.20053950 0.29460800 0.92372650 1.0
O O11 1 0.70053950 0.79460800 0.07627350 1.0
O O12 1 0.53420800 0.57721450 0.25000000 1.0
O O13 1 0.53420800 0.42278550 0.75000000 1.0
O O14 1 0.56895600 0.50000000 0.00000000 1.0
O O15 1 0.20053950 0.70539200 0.07627350 1.0
O O16 1 0.20053950 0.70539200 0.42372650 1.0
O O17 1 0.56895600 0.50000000 0.50000000 1.0
O O18 1 0.70053950 0.79460800 0.42372650 1.0
O O19 1 0.20053950 0.29460800 0.57627350 1.0
O O20 1 0.03420800 0.07721450 0.75000000 1.0
O O21 1 0.03420800 0.92278550 0.25000000 1.0
O O22 1 0.06895600 0.00000000 0.50000000 1.0
O O23 1 0.70053950 0.20539200 0.57627350 1.0
|
990 | 9,215 |
mp-1514
| -0.584165 | 0 |
UB2
| 0 |
['U', 'B']
|
# generated using pymatgen
data_UB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08247641
_cell_length_b 3.08247641
_cell_length_c 4.01858000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000887
_symmetry_Int_Tables_number 1
_chemical_formula_structural UB2
_chemical_formula_sum 'U1 B2'
_cell_volume 33.06760457
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.33333300 0.66666700 0.50000000 1
B B2 1 0.66666700 0.33333300 0.50000000 1
| 191 | 191 |
# generated using pymatgen
data_UB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08247641
_cell_length_b 3.08247641
_cell_length_c 4.01858000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UB2
_chemical_formula_sum 'U1 B2'
_cell_volume 33.06760745
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.33333333 0.66666667 0.50000000 1.0
B B2 1 0.66666667 0.33333333 0.50000000 1.0
|
991 | 14,674 |
mp-1218017
| -1.358613 | 0 |
Ta5S8
| 0 |
['S', 'Ta']
|
# generated using pymatgen
data_Ta5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.17639928
_cell_length_b 13.17639928
_cell_length_c 5.79293189
_cell_angle_alpha 78.54724599
_cell_angle_beta 78.54724599
_cell_angle_gamma 14.25637651
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta5S8
_chemical_formula_sum 'Ta5 S8'
_cell_volume 242.66872956
_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 0.37400000 0.37400000 0.63258500 1
Ta Ta1 1 0.87284100 0.87284100 0.12381000 1
Ta Ta2 1 0.62600000 0.62600000 0.36741500 1
Ta Ta3 1 0.12715900 0.12715900 0.87619000 1
Ta Ta4 1 0.00000000 0.00000000 0.00000000 1
S S5 1 0.93712000 0.93712000 0.73737700 1
S S6 1 0.43739900 0.43739900 0.24128300 1
S S7 1 0.56260100 0.56260100 0.75871700 1
S S8 1 0.06288000 0.06288000 0.26262300 1
S S9 1 0.68688100 0.68688100 0.64820200 1
S S10 1 0.18781700 0.18781700 0.14925800 1
S S11 1 0.81218300 0.81218300 0.85074200 1
S S12 1 0.31311900 0.31311900 0.35179800 1
| 12 | 12 |
# generated using pymatgen
data_Ta5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 26.14911801
_cell_length_b 3.27011000
_cell_length_c 5.79293189
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.54318364
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta5S8
_chemical_formula_sum 'Ta10 S16'
_cell_volume 485.33745899
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.62600000 0.00000000 0.63258500 1.0
Ta Ta1 1 0.62715900 0.50000000 0.12381000 1.0
Ta Ta2 1 0.87400000 0.50000000 0.36741500 1.0
Ta Ta3 1 0.87284100 0.00000000 0.87619000 1.0
Ta Ta4 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta5 1 0.12600000 0.50000000 0.63258500 1.0
Ta Ta6 1 0.12715900 0.00000000 0.12381000 1.0
Ta Ta7 1 0.37400000 0.00000000 0.36741500 1.0
Ta Ta8 1 0.37284100 0.50000000 0.87619000 1.0
Ta Ta9 1 0.50000000 0.50000000 0.00000000 1.0
S S10 1 0.56288000 0.50000000 0.73737700 1.0
S S11 1 0.56260100 0.00000000 0.24128300 1.0
S S12 1 0.93739900 0.50000000 0.75871700 1.0
S S13 1 0.93712000 0.00000000 0.26262300 1.0
S S14 1 0.81311900 0.50000000 0.64820200 1.0
S S15 1 0.81218300 0.00000000 0.14925800 1.0
S S16 1 0.68781700 0.50000000 0.85074200 1.0
S S17 1 0.68688100 0.00000000 0.35179800 1.0
S S18 1 0.06288000 0.00000000 0.73737700 1.0
S S19 1 0.06260100 0.50000000 0.24128300 1.0
S S20 1 0.43739900 0.00000000 0.75871700 1.0
S S21 1 0.43712000 0.50000000 0.26262300 1.0
S S22 1 0.31311900 0.00000000 0.64820200 1.0
S S23 1 0.31218300 0.50000000 0.14925800 1.0
S S24 1 0.18781700 0.00000000 0.85074200 1.0
S S25 1 0.18688100 0.50000000 0.35179800 1.0
|
992 | 24,261 |
mp-1225662
| -0.563132 | 0 |
Er4SiNi3
| 0.006356 |
['Er', 'Ni', 'Si']
|
# generated using pymatgen
data_Er4SiNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87940200
_cell_length_b 4.01670600
_cell_length_c 10.30004500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er4SiNi3
_chemical_formula_sum 'Er4 Si1 Ni3'
_cell_volume 160.49959929
_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
Er Er0 1 0.50000000 0.50000000 0.36176400 1
Er Er1 1 0.00000000 0.50000000 0.85642400 1
Er Er2 1 0.00000000 0.00000000 0.14216100 1
Er Er3 1 0.50000000 0.00000000 0.64087100 1
Si Si4 1 0.50000000 0.50000000 0.06737700 1
Ni Ni5 1 0.00000000 0.50000000 0.57039300 1
Ni Ni6 1 0.00000000 0.00000000 0.42998500 1
Ni Ni7 1 0.50000000 0.00000000 0.93102500 1
| 25 | 25 |
# generated using pymatgen
data_Er4SiNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87940200
_cell_length_b 4.01670600
_cell_length_c 10.30004500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er4SiNi3
_chemical_formula_sum 'Er4 Si1 Ni3'
_cell_volume 160.49959929
_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
Er Er0 1 0.50000000 0.50000000 0.36176400 1.0
Er Er1 1 0.00000000 0.50000000 0.85642400 1.0
Er Er2 1 0.00000000 0.00000000 0.14216100 1.0
Er Er3 1 0.50000000 0.00000000 0.64087100 1.0
Si Si4 1 0.50000000 0.50000000 0.06737700 1.0
Ni Ni5 1 0.00000000 0.50000000 0.57039300 1.0
Ni Ni6 1 0.00000000 0.00000000 0.42998500 1.0
Ni Ni7 1 0.50000000 0.00000000 0.93102500 1.0
|
993 | 2,758 |
mp-20973
| -2.328465 | 0 |
Ce2S3
| 0 |
['Ce', 'S']
|
# generated using pymatgen
data_Ce2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03947200
_cell_length_b 7.45547400
_cell_length_c 15.45685900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2S3
_chemical_formula_sum 'Ce8 S12'
_cell_volume 465.50152423
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.25000000 0.25934700 0.04281300 1
Ce Ce1 1 0.75000000 0.74065300 0.95718700 1
Ce Ce2 1 0.25000000 0.75934700 0.45718700 1
Ce Ce3 1 0.75000000 0.24065300 0.54281300 1
Ce Ce4 1 0.25000000 0.13721800 0.79330000 1
Ce Ce5 1 0.75000000 0.86278200 0.20670000 1
Ce Ce6 1 0.25000000 0.63721800 0.70670000 1
Ce Ce7 1 0.75000000 0.36278200 0.29330000 1
S S8 1 0.25000000 0.14742300 0.22018600 1
S S9 1 0.75000000 0.85257700 0.77981400 1
S S10 1 0.25000000 0.64742300 0.27981400 1
S S11 1 0.75000000 0.35257700 0.72018600 1
S S12 1 0.25000000 0.37043200 0.43153500 1
S S13 1 0.75000000 0.62956800 0.56846500 1
S S14 1 0.25000000 0.87043200 0.06846500 1
S S15 1 0.75000000 0.12956800 0.93153500 1
S S16 1 0.75000000 0.48889700 0.10750600 1
S S17 1 0.25000000 0.51110300 0.89249400 1
S S18 1 0.75000000 0.98889700 0.39249400 1
S S19 1 0.25000000 0.01110300 0.60750600 1
| 62 | 62 |
# generated using pymatgen
data_Ce2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03947200
_cell_length_b 7.45547400
_cell_length_c 15.45685900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2S3
_chemical_formula_sum 'Ce8 S12'
_cell_volume 465.50152423
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.25000000 0.75934700 0.54281300 1.0
Ce Ce1 1 0.75000000 0.24065300 0.45718700 1.0
Ce Ce2 1 0.25000000 0.25934700 0.95718700 1.0
Ce Ce3 1 0.75000000 0.74065300 0.04281300 1.0
Ce Ce4 1 0.25000000 0.63721800 0.29330000 1.0
Ce Ce5 1 0.75000000 0.36278200 0.70670000 1.0
Ce Ce6 1 0.25000000 0.13721800 0.20670000 1.0
Ce Ce7 1 0.75000000 0.86278200 0.79330000 1.0
S S8 1 0.25000000 0.64742300 0.72018600 1.0
S S9 1 0.75000000 0.35257700 0.27981400 1.0
S S10 1 0.25000000 0.14742300 0.77981400 1.0
S S11 1 0.75000000 0.85257700 0.22018600 1.0
S S12 1 0.25000000 0.87043200 0.93153500 1.0
S S13 1 0.75000000 0.12956800 0.06846500 1.0
S S14 1 0.25000000 0.37043200 0.56846500 1.0
S S15 1 0.75000000 0.62956800 0.43153500 1.0
S S16 1 0.75000000 0.98889700 0.60750600 1.0
S S17 1 0.25000000 0.01110300 0.39249400 1.0
S S18 1 0.75000000 0.48889700 0.89249400 1.0
S S19 1 0.25000000 0.51110300 0.10750600 1.0
|
994 | 25,337 |
mp-28760
| -1.18379 | 2.2219 |
KRbS
| 0.008082 |
['K', 'Rb', 'S']
|
# generated using pymatgen
data_KRbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05139400
_cell_length_b 8.35496900
_cell_length_c 9.55670700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRbS
_chemical_formula_sum 'K4 Rb4 S4'
_cell_volume 403.33355848
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.64691300 0.42462100 1
K K1 1 0.25000000 0.35308700 0.57537900 1
K K2 1 0.75000000 0.14691300 0.07537900 1
K K3 1 0.25000000 0.85308700 0.92462100 1
Rb Rb4 1 0.25000000 0.97837400 0.32376100 1
Rb Rb5 1 0.75000000 0.02162600 0.67623900 1
Rb Rb6 1 0.25000000 0.47837400 0.17623900 1
Rb Rb7 1 0.75000000 0.52162600 0.82376100 1
S S8 1 0.25000000 0.73657800 0.60833100 1
S S9 1 0.75000000 0.26342200 0.39166900 1
S S10 1 0.25000000 0.23657800 0.89166900 1
S S11 1 0.75000000 0.76342200 0.10833100 1
| 62 | 62 |
# generated using pymatgen
data_KRbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05139400
_cell_length_b 8.35496900
_cell_length_c 9.55670700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRbS
_chemical_formula_sum 'K4 Rb4 S4'
_cell_volume 403.33355848
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.64691300 0.57537900 1.0
K K1 1 0.25000000 0.35308700 0.42462100 1.0
K K2 1 0.75000000 0.14691300 0.92462100 1.0
K K3 1 0.25000000 0.85308700 0.07537900 1.0
Rb Rb4 1 0.25000000 0.97837400 0.67623900 1.0
Rb Rb5 1 0.75000000 0.02162600 0.32376100 1.0
Rb Rb6 1 0.25000000 0.47837400 0.82376100 1.0
Rb Rb7 1 0.75000000 0.52162600 0.17623900 1.0
S S8 1 0.25000000 0.73657800 0.39166900 1.0
S S9 1 0.75000000 0.26342200 0.60833100 1.0
S S10 1 0.25000000 0.23657800 0.10833100 1.0
S S11 1 0.75000000 0.76342200 0.89166900 1.0
|
995 | 14,457 |
mp-867358
| -2.168377 | 0 |
PuCl2
| 0 |
['Cl', 'Pu']
|
# generated using pymatgen
data_PuCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83692800
_cell_length_b 6.83692800
_cell_length_c 4.06057200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuCl2
_chemical_formula_sum 'Pu2 Cl4'
_cell_volume 189.80569031
_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
Pu Pu0 1 0.00000000 0.00000000 0.00000000 1
Pu Pu1 1 0.50000000 0.50000000 0.50000000 1
Cl Cl2 1 0.29512300 0.29512300 0.00000000 1
Cl Cl3 1 0.70487700 0.70487700 0.00000000 1
Cl Cl4 1 0.20487700 0.79512300 0.50000000 1
Cl Cl5 1 0.79512300 0.20487700 0.50000000 1
| 136 | 136 |
# generated using pymatgen
data_PuCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83692800
_cell_length_b 6.83692800
_cell_length_c 4.06057200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuCl2
_chemical_formula_sum 'Pu2 Cl4'
_cell_volume 189.80569031
_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
Pu Pu0 1 0.00000000 0.00000000 0.00000000 1.0
Pu Pu1 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl2 1 0.29512300 0.29512300 0.00000000 1.0
Cl Cl3 1 0.70487700 0.70487700 0.00000000 1.0
Cl Cl4 1 0.79512300 0.20487700 0.50000000 1.0
Cl Cl5 1 0.20487700 0.79512300 0.50000000 1.0
|
996 | 24,600 |
mp-1186695
| -0.426803 | 0 |
Pr2TlHg
| 0.007318 |
['Hg', 'Pr', 'Tl']
|
# generated using pymatgen
data_Pr2TlHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53400576
_cell_length_b 5.53400576
_cell_length_c 5.53400576
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2TlHg
_chemical_formula_sum 'Pr2 Tl1 Hg1'
_cell_volume 119.84055804
_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
Pr Pr0 1 0.25000000 0.25000000 0.25000000 1
Pr Pr1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 |
# generated using pymatgen
data_Pr2TlHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82626600
_cell_length_b 7.82626600
_cell_length_c 7.82626600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2TlHg
_chemical_formula_sum 'Pr8 Tl4 Hg4'
_cell_volume 479.36223217
_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
Pr Pr0 1 0.75000000 0.25000000 0.75000000 1.0
Pr Pr1 1 0.75000000 0.25000000 0.25000000 1.0
Pr Pr2 1 0.75000000 0.75000000 0.25000000 1.0
Pr Pr3 1 0.75000000 0.75000000 0.75000000 1.0
Pr Pr4 1 0.25000000 0.25000000 0.25000000 1.0
Pr Pr5 1 0.25000000 0.25000000 0.75000000 1.0
Pr Pr6 1 0.25000000 0.75000000 0.75000000 1.0
Pr Pr7 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
Hg Hg12 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.00000000 0.00000000 1.0
|
997 | 5,783 |
mp-23910
| -1.986629 | 3.0588 |
CrHO2
| 0 |
['Cr', 'H', 'O']
|
# generated using pymatgen
data_CrHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05834786
_cell_length_b 3.05817740
_cell_length_c 18.08125484
_cell_angle_alpha 94.99288600
_cell_angle_beta 85.00067411
_cell_angle_gamma 120.00298051
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrHO2
_chemical_formula_sum 'Cr4 H4 O8'
_cell_volume 145.70978185
_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
Cr Cr0 1 0.49940800 0.50059900 0.50160100 1
Cr Cr1 1 0.74896000 0.25044100 0.75185500 1
Cr Cr2 1 0.99933600 0.00081100 0.00160700 1
Cr Cr3 1 0.25001600 0.75037800 0.25146900 1
H H4 1 0.87236600 0.12791100 0.38408300 1
H H5 1 0.12169300 0.87803400 0.63434100 1
H H6 1 0.37168800 0.62807300 0.88428500 1
H H7 1 0.62234100 0.37799100 0.13405700 1
O O8 1 0.89822000 0.10262400 0.30529500 1
O O9 1 0.14777800 0.85207800 0.55539300 1
O O10 1 0.39711500 0.60202800 0.80564800 1
O O11 1 0.64744600 0.35269800 0.05539800 1
O O12 1 0.85277500 0.14705300 0.44370200 1
O O13 1 0.10199900 0.89765900 0.69392300 1
O O14 1 0.35222100 0.64783900 0.94389600 1
O O15 1 0.60323800 0.39718200 0.19365200 1
| 160 | 160 |
# generated using pymatgen
data_CrHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05823636
_cell_length_b 3.05823636
_cell_length_c 13.49225940
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrHO2
_chemical_formula_sum 'Cr3 H3 O6'
_cell_volume 109.28420778
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.33333333 0.66666667 0.66447642 1.0
Cr Cr1 1 0.00000000 0.00000000 0.99780975 1.0
Cr Cr2 1 0.66666667 0.33333333 0.33114308 1.0
H H3 1 0.00000000 0.00000000 0.48773175 1.0
H H4 1 0.66666667 0.33333333 0.82106508 1.0
H H5 1 0.33333333 0.66666667 0.15439842 1.0
O O6 1 0.00000000 0.00000000 0.59274242 1.0
O O7 1 0.00000000 0.00000000 0.40826275 1.0
O O8 1 0.66666667 0.33333333 0.92607575 1.0
O O9 1 0.66666667 0.33333333 0.74159608 1.0
O O10 1 0.33333333 0.66666667 0.25940908 1.0
O O11 1 0.33333333 0.66666667 0.07492942 1.0
|
998 | 20,220 |
mp-18773
| -2.18486 | 1.3385 |
WO3
| 0.000088 |
['W', 'O']
|
# generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40736100
_cell_length_b 5.40736100
_cell_length_c 7.81784500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3
_chemical_formula_sum 'W4 O12'
_cell_volume 228.59029310
_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
W W0 1 0.00000000 0.50000000 0.23028100 1
W W1 1 0.00000000 0.50000000 0.73028100 1
W W2 1 0.50000000 0.00000000 0.26971900 1
W W3 1 0.50000000 0.00000000 0.76971900 1
O O4 1 0.27945600 0.27945600 0.75000000 1
O O5 1 0.77945600 0.77945600 0.25000000 1
O O6 1 0.27945600 0.72054400 0.25000000 1
O O7 1 0.22054400 0.22054400 0.25000000 1
O O8 1 0.77945600 0.22054400 0.75000000 1
O O9 1 0.72054400 0.72054400 0.75000000 1
O O10 1 0.22054400 0.77945600 0.75000000 1
O O11 1 0.72054400 0.27945600 0.25000000 1
O O12 1 0.00000000 0.50000000 0.99544200 1
O O13 1 0.50000000 0.00000000 0.50455800 1
O O14 1 0.00000000 0.50000000 0.49544200 1
O O15 1 0.50000000 0.00000000 0.00455800 1
| 130 | 130 |
# generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40736100
_cell_length_b 5.40736100
_cell_length_c 7.81784500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3
_chemical_formula_sum 'W4 O12'
_cell_volume 228.59029310
_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
W W0 1 0.00000000 0.50000000 0.23028100 1.0
W W1 1 0.00000000 0.50000000 0.73028100 1.0
W W2 1 0.50000000 0.00000000 0.26971900 1.0
W W3 1 0.50000000 0.00000000 0.76971900 1.0
O O4 1 0.27945600 0.27945600 0.75000000 1.0
O O5 1 0.77945600 0.77945600 0.25000000 1.0
O O6 1 0.27945600 0.72054400 0.25000000 1.0
O O7 1 0.22054400 0.22054400 0.25000000 1.0
O O8 1 0.77945600 0.22054400 0.75000000 1.0
O O9 1 0.72054400 0.72054400 0.75000000 1.0
O O10 1 0.22054400 0.77945600 0.75000000 1.0
O O11 1 0.72054400 0.27945600 0.25000000 1.0
O O12 1 0.00000000 0.50000000 0.99544200 1.0
O O13 1 0.50000000 0.00000000 0.50455800 1.0
O O14 1 0.00000000 0.50000000 0.49544200 1.0
O O15 1 0.50000000 0.00000000 0.00455800 1.0
|
999 | 31,396 |
mp-636978
| -1.441143 | 0.2416 |
KCuCl3
| 0.021944 |
['Cl', 'Cu', 'K']
|
# generated using pymatgen
data_KCuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.37214100
_cell_length_b 4.75782200
_cell_length_c 9.83098369
_cell_angle_alpha 89.24271194
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuCl3
_chemical_formula_sum 'K4 Cu4 Cl12'
_cell_volume 672.18481881
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.15042100 0.75721400 0.53671000 1
K K1 1 0.65042100 0.24278600 0.96329000 1
K K2 1 0.84957900 0.24278600 0.46329000 1
K K3 1 0.34957900 0.75721400 0.03671000 1
Cu Cu4 1 0.54024000 0.35849300 0.35137900 1
Cu Cu5 1 0.95976000 0.35849300 0.85137900 1
Cu Cu6 1 0.04024000 0.64150700 0.14862100 1
Cu Cu7 1 0.45976000 0.64150700 0.64862100 1
Cl Cl8 1 0.90293100 0.47243600 0.06124000 1
Cl Cl9 1 0.40293100 0.52756400 0.43876000 1
Cl Cl10 1 0.68025900 0.22059000 0.27756500 1
Cl Cl11 1 0.46959300 0.25865500 0.15169700 1
Cl Cl12 1 0.53040700 0.74134500 0.84830300 1
Cl Cl13 1 0.81974100 0.22059000 0.77756500 1
Cl Cl14 1 0.09706900 0.52756400 0.93876000 1
Cl Cl15 1 0.03040700 0.25865500 0.65169700 1
Cl Cl16 1 0.18025900 0.77941000 0.22243500 1
Cl Cl17 1 0.59706900 0.47243600 0.56124000 1
Cl Cl18 1 0.31974100 0.77941000 0.72243500 1
Cl Cl19 1 0.96959300 0.74134500 0.34830300 1
| 14 | 14 |
# generated using pymatgen
data_KCuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75782200
_cell_length_b 14.37214100
_cell_length_c 9.83098369
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.75728806
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuCl3
_chemical_formula_sum 'K4 Cu4 Cl12'
_cell_volume 672.18481865
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.24278600 0.84957900 0.53671000 1.0
K K1 1 0.75721400 0.34957900 0.96329000 1.0
K K2 1 0.75721400 0.15042100 0.46329000 1.0
K K3 1 0.24278600 0.65042100 0.03671000 1.0
Cu Cu4 1 0.64150700 0.45976000 0.35137900 1.0
Cu Cu5 1 0.64150700 0.04024000 0.85137900 1.0
Cu Cu6 1 0.35849300 0.95976000 0.14862100 1.0
Cu Cu7 1 0.35849300 0.54024000 0.64862100 1.0
Cl Cl8 1 0.52756400 0.09706900 0.06124000 1.0
Cl Cl9 1 0.47243600 0.59706900 0.43876000 1.0
Cl Cl10 1 0.77941000 0.31974100 0.27756500 1.0
Cl Cl11 1 0.74134500 0.53040700 0.15169700 1.0
Cl Cl12 1 0.25865500 0.46959300 0.84830300 1.0
Cl Cl13 1 0.77941000 0.18025900 0.77756500 1.0
Cl Cl14 1 0.47243600 0.90293100 0.93876000 1.0
Cl Cl15 1 0.74134500 0.96959300 0.65169700 1.0
Cl Cl16 1 0.22059000 0.81974100 0.22243500 1.0
Cl Cl17 1 0.52756400 0.40293100 0.56124000 1.0
Cl Cl18 1 0.22059000 0.68025900 0.72243500 1.0
Cl Cl19 1 0.25865500 0.03040700 0.34830300 1.0
|
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