ids stringlengths 4 10 | material_id stringlengths 4 10 | pretty_formula stringlengths 1 17 | cif stringlengths 689 1.73k | cif.conv stringlengths 696 5.07k | pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | formation_energy_per_atom float64 -5.15 0.08 | band_gap float64 0 11.8 | e_above_hull float64 0 0.08 | spacegroup.number int64 1 229 | spacegroup.number.conv int64 1 229 | elements listlengths 1 7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-3201 | mp-3201 | Li2GaPd | # generated using pymatgen
data_Li2GaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31913691
_cell_length_b 4.31913691
_cell_length_c 4.31913691
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2GaPd
_chemical_formula_sum 'Li2 Ga1 Pd1'
_cell_volume 56.97389558
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Ga Ga2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Li2GaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10818200
_cell_length_b 6.10818200
_cell_length_c 6.10818200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2GaPd
_chemical_formula_sum 'Li8 Ga4 Pd4'
_cell_volume 227.89558184
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 0.75000000 0.75000000 0.25000000 1.0
Li Li2 1 0.00000000 0.50000000 0.00000000 1.0
Li Li3 1 0.75000000 0.25000000 0.75000000 1.0
Li Li4 1 0.50000000 0.00000000 0.00000000 1.0
Li Li5 1 0.25000000 0.75000000 0.75000000 1.0
Li Li6 1 0.50000000 0.50000000 0.50000000 1.0
Li Li7 1 0.25000000 0.25000000 0.25000000 1.0
Ga Ga8 1 0.75000000 0.25000000 0.25000000 1.0
Ga Ga9 1 0.75000000 0.75000000 0.75000000 1.0
Ga Ga10 1 0.25000000 0.25000000 0.75000000 1.0
Ga Ga11 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.4936548576553488,
1.7632802597868702,
4.31913691
],
[
1.2468274288276737,
0.8816401298934344,
2.1595684549999996
],
[
3.740482286483023,
2.644920389680306,
6.478705365000001
],
[
0,
0,
0
]
] | [
[
3.7404822864830227,
0,
2.1595684550000005
],
[
1.2468274288276742,
3.5265605195737426,
2.159568455
],
[
0,
0,
4.31913691
]
] | [
3,
3,
31,
46
] | [
1,
1,
1
] | -0.551064 | 0 | 0 | 216 | 216 | [
"Li",
"Ga",
"Pd"
] |
mp-866189 | mp-866189 | CeCd2 | # generated using pymatgen
data_CeCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16323640
_cell_length_b 5.16323640
_cell_length_c 3.30277300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000509
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCd2
_chemical_formula_sum 'Ce1 Cd2'
_cell_volume 76.25237132
_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
Cd Cd1 1 0.33333300 0.66666700 0.50000000 1
Cd Cd2 1 0.66666700 0.33333300 0.50000000 1
| # generated using pymatgen
data_CeCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16323640
_cell_length_b 5.16323640
_cell_length_c 3.30277300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCd2
_chemical_formula_sum 'Ce1 Cd2'
_cell_volume 76.25237532
_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 1.0
Cd Cd1 1 0.33333333 0.66666667 0.50000000 1.0
Cd Cd2 1 0.66666667 0.33333333 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.6513865000000012,
2.980995772533739,
2.6482350036654673e-7
],
[
1.6513865000000008,
1.4904978862668694,
2.5816183324117508
]
] | [
[
3.302773,
0,
2.0223651913801506e-16
],
[
1.7119420659534346e-15,
4.471493658800608,
-2.581617802764749
],
[
0,
0,
5.1632364
]
] | [
58,
48,
48
] | [
1,
1,
1
] | -0.255282 | 0 | 0 | 191 | 191 | [
"Ce",
"Cd"
] |
mp-1284624 | mp-1284624 | Li2CoO3 | # generated using pymatgen
data_Li2CoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91130898
_cell_length_b 5.00120551
_cell_length_c 5.19529848
_cell_angle_alpha 78.80984571
_cell_angle_beta 77.09314324
_cell_angle_gamma 116.27442510
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CoO3
_chemical_formula_sum 'Li4 Co2 O6'
_cell_volume 105.08305587
_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 0.16666700 0.83340400 0.50000200 1
Li Li1 1 0.66661900 0.33329300 0.99998900 1
Li Li2 1 0.83815900 0.17664900 0.50719700 1
Li Li3 1 0.49507600 0.48997000 0.49285600 1
Co Co4 1 0.32987600 0.65380400 0.99076700 1
Co Co5 1 0.00351500 0.01290100 0.00920600 1
O O6 1 0.96540300 0.61981100 0.22814300 1
O O7 1 0.36799100 0.04687000 0.77184300 1
O O8 1 0.62052700 0.91786200 0.22699700 1
O O9 1 0.24843800 0.27010900 0.22917100 1
O O10 1 0.08484200 0.39656900 0.77089000 1
O O11 1 0.71288800 0.74875800 0.77293900 1
| # generated using pymatgen
data_Li2CoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91130898
_cell_length_b 5.00120551
_cell_length_c 5.19529848
_cell_angle_alpha 101.19015429
_cell_angle_beta 102.90685676
_cell_angle_gamma 116.27442510
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CoO3
_chemical_formula_sum 'Li4 Co2 O6'
_cell_volume 105.08305584
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.82853650 0.65670350 0.00721050 1.0
Li Li3 1 0.17146350 0.34329650 0.99278950 1.0
Co Co4 1 0.33681950 0.17954850 0.49078050 1.0
Co Co5 1 0.66318050 0.82045150 0.50921950 1.0
O O6 1 0.70129250 0.21354150 0.72815650 1.0
O O7 1 0.29870750 0.78645850 0.27184350 1.0
O O8 1 0.04616850 0.91549050 0.72701050 1.0
O O9 1 0.41825750 0.56324350 0.72918450 1.0
O O10 1 0.58174250 0.43675650 0.27081550 1.0
O O11 1 0.95383150 0.08450950 0.27298950 1.0
| [
[
3.5739123694911754,
0.7038873784548181,
1.52178209985012
],
[
-0.06681606880801665,
2.8169142261967663,
4.182485880702188
],
[
-1.2784086522415365,
3.4787532530081937,
1.6583825743937863
],
[
1.1453295497199152,
2.1549357705665857,
1.5116045090218764
]... | [
[
4.787222156567434,
0,
-1.0970232088239926
],
[
-2.4936843135947693,
4.225115719794102,
-0.9705628530571894
],
[
0,
0,
5.19529848
]
] | [
3,
3,
3,
3,
27,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.710159 | 0.6693 | 0.071074 | 2 | 2 | [
"Co",
"Li",
"O"
] |
mp-1187616 | mp-1187616 | YbHoHg2 | # generated using pymatgen
data_YbHoHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25312456
_cell_length_b 5.25312456
_cell_length_c 5.25312456
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbHoHg2
_chemical_formula_sum 'Yb1 Ho1 Hg2'
_cell_volume 102.50335936
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_YbHoHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42904000
_cell_length_b 7.42904000
_cell_length_c 7.42904000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbHoHg2
_chemical_formula_sum 'Yb4 Ho4 Hg8'
_cell_volume 410.01343703
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho4 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho6 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
3.0328928788026333,
2.144579121213733,
5.253124559999998
],
[
4.549339318203951,
3.216868681820599,
7.879686839999999
],
[
1.5164464394013175,
1.0722895606068674,
2.626562280000001
]
] | [
[
4.549339318203952,
0,
2.6265622799999995
],
[
1.516446439401316,
4.289158242427464,
2.62656228
],
[
0,
0,
5.253124559999999
]
] | [
70,
67,
80,
80
] | [
1,
1,
1
] | -0.566237 | 0 | 0 | 225 | 225 | [
"Hg",
"Ho",
"Yb"
] |
mp-570510 | mp-570510 | Xe | # generated using pymatgen
data_Xe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94412625
_cell_length_b 4.94412625
_cell_length_c 7.88984600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000330
_symmetry_Int_Tables_number 1
_chemical_formula_structural Xe
_chemical_formula_sum Xe2
_cell_volume 167.02375654
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Xe Xe0 1 0.33333300 0.66666700 0.25000000 1
Xe Xe1 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_Xe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94412625
_cell_length_b 4.94412625
_cell_length_c 7.88984600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Xe
_chemical_formula_sum Xe2
_cell_volume 167.02376234
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Xe Xe0 1 0.33333333 0.66666667 0.25000000 1.0
Xe Xe1 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
2.4720630016947704,
1.4272463344025985,
5.917384500000002
],
[
1.7469840451839997e-17,
2.8544926688051975,
1.9724614999999999
]
] | [
[
4.944126003389541,
0,
1.4005569093538144e-15
],
[
-2.4720630016947718,
4.281739003207797,
3.027404193321453e-16
],
[
0,
0,
7.889846
]
] | [
54,
54
] | [
1,
1,
1
] | 0.000158 | 6.1938 | 0.000158 | 194 | 194 | [
"Xe"
] |
mp-38307 | mp-38307 | MgAl2O4 | # generated using pymatgen
data_MgAl2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74062195
_cell_length_b 5.74062195
_cell_length_c 5.74062195
_cell_angle_alpha 120.35480776
_cell_angle_beta 119.49419866
_cell_angle_gamma 90.13242624
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAl2O4
_chemical_formula_sum 'Mg2 Al4 O8'
_cell_volume 133.91380763
_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 0.50000000 0.50000000 0.50000000 1
Mg Mg1 1 0.50000000 0.00000000 0.00000000 1
Al Al2 1 0.11459800 0.86459800 0.25000000 1
Al Al3 1 0.00000000 0.50000000 0.50000000 1
Al Al4 1 0.50000000 0.50000000 0.00000000 1
Al Al5 1 0.88540200 0.13540200 0.75000000 1
O O6 1 0.23563400 0.73459800 0.50103600 1
O O7 1 0.73356200 0.73459800 0.99896400 1
O O8 1 0.24600300 0.26055200 0.51454900 1
O O9 1 0.24600300 0.73145400 0.98545100 1
O O10 1 0.75399700 0.26854600 0.01454900 1
O O11 1 0.26643800 0.26540200 0.00103600 1
O O12 1 0.75399700 0.73944800 0.48545100 1
O O13 1 0.76436600 0.26540200 0.49896400 1
| # generated using pymatgen
data_MgAl2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70980800
_cell_length_b 5.78445400
_cell_length_c 8.10907800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAl2O4
_chemical_formula_sum 'Mg4 Al8 O16'
_cell_volume 267.82761528
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg1 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg2 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg3 1 0.25000000 0.75000000 0.75000000 1.0
Al Al4 1 0.50000000 0.75000000 0.36459800 1.0
Al Al5 1 0.50000000 0.00000000 0.00000000 1.0
Al Al6 1 0.00000000 0.00000000 0.50000000 1.0
Al Al7 1 0.50000000 0.25000000 0.63540200 1.0
Al Al8 1 0.00000000 0.25000000 0.86459800 1.0
Al Al9 1 0.00000000 0.50000000 0.50000000 1.0
Al Al10 1 0.50000000 0.50000000 0.00000000 1.0
Al Al11 1 0.00000000 0.75000000 0.13540200 1.0
O O12 1 0.50000000 0.00103600 0.23459800 1.0
O O13 1 0.00000000 0.99896400 0.73459800 1.0
O O14 1 0.76454900 0.75000000 0.49600300 1.0
O O15 1 0.23545100 0.75000000 0.49600300 1.0
O O16 1 0.76454900 0.25000000 0.50399700 1.0
O O17 1 0.00000000 0.00103600 0.26540200 1.0
O O18 1 0.23545100 0.25000000 0.50399700 1.0
O O19 1 0.50000000 0.99896400 0.76540200 1.0
O O20 1 0.00000000 0.50103600 0.73459800 1.0
O O21 1 0.50000000 0.49896400 0.23459800 1.0
O O22 1 0.26454900 0.25000000 0.99600300 1.0
O O23 1 0.73545100 0.25000000 0.99600300 1.0
O O24 1 0.26454900 0.75000000 0.00399700 1.0
O O25 1 0.50000000 0.50103600 0.76540200 1.0
O O26 1 0.73545100 0.75000000 0.00399700 1.0
O O27 1 0.00000000 0.49896400 0.26540200 1.0
| [
[
6.624222584301204,
4.709130063858445,
8.536202287825262
],
[
2.4768273245506736,
1.3093766247726537e-17,
4.29010083783843
],
[
4.926760125665623,
1.8149081448711724,
8.627119245799156
],
[
2.476827324550674,
1.4099702648439736e-16,
1.4197898627112064
]... | [
[
4.953654649101348,
0,
2.839579725422413
],
[
1.6705679351998564,
4.709130063858445,
2.826311587275625
],
[
0,
0,
5.7406219502544475
]
] | [
12,
12,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.327451 | 4.5378 | 0.046863 | 74 | 74 | [
"Al",
"Mg",
"O"
] |
mp-3448 | mp-3448 | KMgF3 | # generated using pymatgen
data_KMgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05344600
_cell_length_b 4.05344600
_cell_length_c 4.05344600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMgF3
_chemical_formula_sum 'K1 Mg1 F3'
_cell_volume 66.59983837
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.00000000 0.50000000 0.00000000 1
F F3 1 0.00000000 0.00000000 0.50000000 1
F F4 1 0.50000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_KMgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05344600
_cell_length_b 4.05344600
_cell_length_c 4.05344600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMgF3
_chemical_formula_sum 'K1 Mg1 F3'
_cell_volume 66.59983837
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1.0
F F2 1 0.00000000 0.50000000 0.00000000 1.0
F F3 1 0.00000000 0.00000000 0.50000000 1.0
F F4 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
2.026723,
2.026723,
2.0267230000000005
],
[
0,
0,
0
],
[
-1.2410099173541607e-16,
2.026723,
1.2410099173541607e-16
],
[
0,
0,
2.026723
],
[
2.026723,
0,
1.2410099173541607e-16
]
] | [
[
4.053446,
0,
2.4820198347083214e-16
],
[
-2.4820198347083214e-16,
4.053446,
2.4820198347083214e-16
],
[
0,
0,
4.053446
]
] | [
19,
12,
9,
9,
9
] | [
1,
1,
1
] | -3.547857 | 6.9537 | 0 | 221 | 221 | [
"K",
"Mg",
"F"
] |
mp-1216026 | mp-1216026 | YFe11Re | # generated using pymatgen
data_YFe11Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68799400
_cell_length_b 6.45738170
_cell_length_c 6.45738170
_cell_angle_alpha 98.02756817
_cell_angle_beta 111.28423148
_cell_angle_gamma 68.71576852
_symmetry_Int_Tables_number 1
_chemical_formula_structural YFe11Re
_chemical_formula_sum 'Y1 Fe11 Re1'
_cell_volume 169.71461056
_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 0.00511900 0.99488100 0.00511900 1
Fe Fe1 1 0.72850200 0.77149800 0.22850200 1
Fe Fe2 1 0.27108500 0.22891500 0.77108500 1
Fe Fe3 1 0.49845300 0.77712300 0.77402900 1
Fe Fe4 1 0.49845300 0.22597100 0.22287700 1
Fe Fe5 1 0.50040500 0.99903400 0.49996300 1
Fe Fe6 1 0.00052500 0.99903400 0.49996300 1
Fe Fe7 1 0.50040500 0.50003700 0.00096600 1
Fe Fe8 1 0.00052500 0.50003700 0.00096600 1
Fe Fe9 1 0.36028800 0.63971200 0.36028800 1
Fe Fe10 1 0.99914100 0.36018300 0.35846400 1
Fe Fe11 1 0.99914100 0.64153600 0.63981700 1
Re Re12 1 0.63796000 0.36204000 0.63796000 1
| # generated using pymatgen
data_YFe11Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68799400
_cell_length_b 8.47050201
_cell_length_c 8.54777400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YFe11Re
_chemical_formula_sum 'Y2 Fe22 Re2'
_cell_volume 339.42922151
_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 0.50000000 0.50511900 1.0
Y Y1 1 0.00000000 0.00000000 0.00511900 1.0
Fe Fe2 1 0.00000000 0.50000000 0.72850200 1.0
Fe Fe3 1 0.00000000 0.50000000 0.27108500 1.0
Fe Fe4 1 0.50000000 0.77557600 0.99845300 1.0
Fe Fe5 1 0.50000000 0.22442400 0.99845300 1.0
Fe Fe6 1 0.74994050 0.74949850 0.75046450 1.0
Fe Fe7 1 0.25005950 0.74949850 0.75046450 1.0
Fe Fe8 1 0.74994050 0.25050150 0.75046450 1.0
Fe Fe9 1 0.25005950 0.25050150 0.75046450 1.0
Fe Fe10 1 0.50000000 0.50000000 0.86028800 1.0
Fe Fe11 1 0.00000000 0.35932350 0.99914050 1.0
Fe Fe12 1 0.00000000 0.64067650 0.99914050 1.0
Fe Fe13 1 0.50000000 0.00000000 0.22850200 1.0
Fe Fe14 1 0.50000000 0.00000000 0.77108500 1.0
Fe Fe15 1 0.00000000 0.27557600 0.49845300 1.0
Fe Fe16 1 0.00000000 0.72442400 0.49845300 1.0
Fe Fe17 1 0.24994050 0.24949850 0.25046450 1.0
Fe Fe18 1 0.75005950 0.24949850 0.25046450 1.0
Fe Fe19 1 0.24994050 0.75050150 0.25046450 1.0
Fe Fe20 1 0.75005950 0.75050150 0.25046450 1.0
Fe Fe21 1 0.00000000 0.00000000 0.36028800 1.0
Fe Fe22 1 0.50000000 0.85932350 0.49914050 1.0
Fe Fe23 1 0.50000000 0.14067650 0.49914050 1.0
Re Re24 1 0.50000000 0.50000000 0.13796000 1.0
Re Re25 1 0.00000000 0.00000000 0.63796000 1.0
| [
[
6.56089708460998,
5.985883717253439,
2.5306260059230525
],
[
3.8844570765243365,
4.64185899227505,
2.9435415718065796
],
[
2.6886322495360733,
1.3773090159879133,
6.013169925393422
],
[
4.877190135312899,
4.675702834814561,
6.852624256928637
],
[
... | [
[
4.368230894001519,
0,
1.7017187196263335
],
[
2.2039482014516922,
6.016683118135173,
0.7999468737109741
],
[
0,
0,
6.457382424745271
]
] | [
39,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
75
] | [
1,
1,
1
] | -0.016858 | 0 | 0.018144 | 44 | 44 | [
"Fe",
"Re",
"Y"
] |
mp-8830 | mp-8830 | NaRhO2 | # generated using pymatgen
data_NaRhO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49118795
_cell_length_b 5.49118795
_cell_length_c 5.49118861
_cell_angle_alpha 33.56874806
_cell_angle_beta 33.56874806
_cell_angle_gamma 33.56874378
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaRhO2
_chemical_formula_sum 'Na1 Rh1 O2'
_cell_volume 45.09221688
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Rh Rh1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.76709700 0.76709700 0.76709700 1
O O3 1 0.23290300 0.23290300 0.23290300 1
| # generated using pymatgen
data_NaRhO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17138829
_cell_length_b 3.17138829
_cell_length_c 15.53078281
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaRhO2
_chemical_formula_sum 'Na3 Rh3 O6'
_cell_volume 135.27664239
_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
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.66666667 0.33333333 0.33333333 1.0
Na Na2 1 0.33333333 0.66666667 0.66666667 1.0
Rh Rh3 1 0.66666667 0.33333333 0.83333333 1.0
Rh Rh4 1 0.33333333 0.66666667 0.16666667 1.0
Rh Rh5 1 1.00000000 1.00000000 0.50000000 1.0
O O6 1 0.00000000 0.00000000 0.76709700 1.0
O O7 1 0.33333333 0.66666667 0.89956967 1.0
O O8 1 0.66666667 0.33333333 0.10043033 1.0
O O9 1 0.00000000 0.00000000 0.23290300 1.0
O O10 1 0.33333333 0.66666667 0.43376367 1.0
O O11 1 0.66666667 0.33333333 0.56623633 1.0
| [
[
0,
0,
0
],
[
2.208155309780258,
1.3522691848547024,
3.6613990165305395
],
[
3.3877386273330132,
2.074643269788975,
5.241764996106375
],
[
1.028571992227503,
0.6298950999204297,
2.0810330369547043
]
] | [
[
3.0362818189113465,
0,
0.9158047115305396
],
[
1.3800288006491694,
2.704538369709405,
0.9158047115305394
],
[
0,
0,
5.49118861
]
] | [
11,
45,
8,
8
] | [
1,
1,
1
] | -1.463963 | 1.3153 | 0 | 166 | 166 | [
"Na",
"Rh",
"O"
] |
mp-973666 | mp-973666 | KV5Se8 | # generated using pymatgen
data_KV5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.53641080
_cell_length_b 9.53641080
_cell_length_c 8.97674147
_cell_angle_alpha 76.07389359
_cell_angle_beta 76.07389359
_cell_angle_gamma 22.38312576
_symmetry_Int_Tables_number 1
_chemical_formula_structural KV5Se8
_chemical_formula_sum 'K1 V5 Se8'
_cell_volume 301.37240460
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.00000000 1
V V1 1 0.00000000 0.00000000 0.50000000 1
V V2 1 0.34914400 0.34914400 0.48958800 1
V V3 1 0.28778300 0.28778300 0.84881800 1
V V4 1 0.71221700 0.71221700 0.15118200 1
V V5 1 0.65085600 0.65085600 0.51041200 1
Se Se6 1 0.42791400 0.42791400 0.67264900 1
Se Se7 1 0.91298500 0.91298500 0.32057000 1
Se Se8 1 0.83794600 0.83794600 0.98891900 1
Se Se9 1 0.76036500 0.76036500 0.65656400 1
Se Se10 1 0.23963500 0.23963500 0.34343600 1
Se Se11 1 0.16205400 0.16205400 0.01108100 1
Se Se12 1 0.08701500 0.08701500 0.67943000 1
Se Se13 1 0.57208600 0.57208600 0.32735100 1
| # generated using pymatgen
data_KV5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.71012800
_cell_length_b 3.70184200
_cell_length_c 8.97674147
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.20167241
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KV5Se8
_chemical_formula_sum 'K2 V10 Se16'
_cell_volume 602.74480872
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.00000000 1.0
K K1 1 0.50000000 0.00000000 0.00000000 1.0
V V2 1 0.00000000 0.00000000 0.50000000 1.0
V V3 1 0.65085600 0.00000000 0.48958800 1.0
V V4 1 0.71221700 0.00000000 0.84881800 1.0
V V5 1 0.78778300 0.50000000 0.15118200 1.0
V V6 1 0.84914400 0.50000000 0.51041200 1.0
V V7 1 0.50000000 0.50000000 0.50000000 1.0
V V8 1 0.15085600 0.50000000 0.48958800 1.0
V V9 1 0.21221700 0.50000000 0.84881800 1.0
V V10 1 0.28778300 0.00000000 0.15118200 1.0
V V11 1 0.34914400 0.00000000 0.51041200 1.0
Se Se12 1 0.57208600 0.00000000 0.67264900 1.0
Se Se13 1 0.58701500 0.50000000 0.32057000 1.0
Se Se14 1 0.66205400 0.50000000 0.98891900 1.0
Se Se15 1 0.73963500 0.50000000 0.65656400 1.0
Se Se16 1 0.76036500 0.00000000 0.34343600 1.0
Se Se17 1 0.83794600 0.00000000 0.01108100 1.0
Se Se18 1 0.91298500 0.00000000 0.67943000 1.0
Se Se19 1 0.92791400 0.50000000 0.32735100 1.0
Se Se20 1 0.07208600 0.50000000 0.67264900 1.0
Se Se21 1 0.08701500 0.00000000 0.32057000 1.0
Se Se22 1 0.16205400 0.00000000 0.98891900 1.0
Se Se23 1 0.23963500 0.00000000 0.65656400 1.0
Se Se24 1 0.26036500 0.50000000 0.34343600 1.0
Se Se25 1 0.33794600 0.50000000 0.01108100 1.0
Se Se26 1 0.41298500 0.50000000 0.67943000 1.0
Se Se27 1 0.42791400 0.00000000 0.32735100 1.0
| [
[
1.3882763238149862,
8.702395995491607,
-2.5196802879722697
],
[
-0.2137235468598369,
4.351197997745803,
-1.080217609898578
],
[
2.15427599356585,
4.260588650640745,
1.3518928007151876
],
[
2.2235533833356196,
7.386750364101193,
1.7020397896484682
],
... | [
[
3.63144683506932,
0,
-0.7184901363502268
],
[
-0.4274470937196738,
8.702395995491607,
-2.160435219797156
],
[
0,
0,
9.5364108
]
] | [
19,
23,
23,
23,
23,
23,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.050342 | 0 | 0 | 12 | 12 | [
"K",
"Se",
"V"
] |
mp-850196 | mp-850196 | Li3V4O11F | # generated using pymatgen
data_Li3V4O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99065000
_cell_length_b 4.99140947
_cell_length_c 10.01822276
_cell_angle_alpha 90.50587362
_cell_angle_beta 97.97861366
_cell_angle_gamma 117.46732342
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3V4O11F
_chemical_formula_sum 'Li3 V4 O11 F1'
_cell_volume 218.52769364
_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 0.45673500 0.49237400 0.98271600 1
Li Li1 1 0.77722300 0.89786800 0.52396800 1
Li Li2 1 0.12693700 0.90242500 0.97523500 1
V V3 1 0.55764000 0.11520500 0.23544500 1
V V4 1 0.75197600 0.49213200 0.72287100 1
V V5 1 0.19278300 0.46748200 0.26376200 1
V V6 1 0.42751800 0.84022900 0.77611700 1
O O7 1 0.94731000 0.20141100 0.35816100 1
O O8 1 0.89209900 0.45960700 0.15200700 1
O O9 1 0.67597000 0.13458300 0.65096700 1
O O10 1 0.27266000 0.21387700 0.14405500 1
O O11 1 0.47468100 0.16964000 0.86413300 1
O O12 1 0.73365800 0.78091100 0.86732100 1
O O13 1 0.51057500 0.83766000 0.12535800 1
O O14 1 0.44974000 0.54446800 0.63984500 1
O O15 1 0.34683600 0.84925500 0.35263500 1
O O16 1 0.13420900 0.56798000 0.86290500 1
O O17 1 0.04436000 0.75939900 0.64227800 1
F F18 1 0.58285200 0.48108300 0.35969200 1
| # generated using pymatgen
data_Li3V4O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99065000
_cell_length_b 4.99140947
_cell_length_c 10.01822276
_cell_angle_alpha 90.50587362
_cell_angle_beta 97.97861366
_cell_angle_gamma 117.46732342
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3V4O11F
_chemical_formula_sum 'Li3 V4 O11 F1'
_cell_volume 218.52769360
_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 0.45673500 0.49237400 0.98271600 1.0
Li Li1 1 0.77722300 0.89786800 0.52396800 1.0
Li Li2 1 0.12693700 0.90242500 0.97523500 1.0
V V3 1 0.55764000 0.11520500 0.23544500 1.0
V V4 1 0.75197600 0.49213200 0.72287100 1.0
V V5 1 0.19278300 0.46748200 0.26376200 1.0
V V6 1 0.42751800 0.84022900 0.77611700 1.0
O O7 1 0.94731000 0.20141100 0.35816100 1.0
O O8 1 0.89209900 0.45960700 0.15200700 1.0
O O9 1 0.67597000 0.13458300 0.65096700 1.0
O O10 1 0.27266000 0.21387700 0.14405500 1.0
O O11 1 0.47468100 0.16964000 0.86413300 1.0
O O12 1 0.73365800 0.78091100 0.86732100 1.0
O O13 1 0.51057500 0.83766000 0.12535800 1.0
O O14 1 0.44974000 0.54446800 0.63984500 1.0
O O15 1 0.34683600 0.84925500 0.35263500 1.0
O O16 1 0.13420900 0.56798000 0.86290500 1.0
O O17 1 0.04436000 0.75939900 0.64227800 1.0
F F18 1 0.58285200 0.48108300 0.35969200 1.0
| [
[
1.1096496965141054,
2.1730927819918864,
9.506979940855526
],
[
1.748431691822536,
3.962740660517191,
4.671262130312405
],
[
-1.476125033270143,
3.982852981248052,
9.642420426919433
],
[
2.487511649785904,
0.5084572986172611,
1.9673753445570328
],
[
... | [
[
4.9423402474517335,
0,
-0.6927194965631703
],
[
-2.330931520360056,
4.41350027010339,
-0.04406938160393131
],
[
0,
0,
10.01822276
]
] | [
3,
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | -2.378278 | 1.3756 | 0.075774 | 1 | 1 | [
"F",
"Li",
"O",
"V"
] |
mp-1105092 | mp-1105092 | Eu3P4 | # generated using pymatgen
data_Eu3P4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.00363606
_cell_length_b 8.93105383
_cell_length_c 7.58090729
_cell_angle_alpha 83.14857552
_cell_angle_beta 53.69238573
_cell_angle_gamma 43.15903875
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3P4
_chemical_formula_sum 'Eu6 P8'
_cell_volume 338.22564312
_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
Eu Eu0 1 0.50722300 0.99277700 0.99277700 1
Eu Eu1 1 0.25722300 0.74277700 0.74277700 1
Eu Eu2 1 0.91526800 0.41923400 0.08780000 1
Eu Eu3 1 0.57769800 0.08780000 0.41923400 1
Eu Eu4 1 0.16220000 0.67230200 0.33473200 1
Eu Eu5 1 0.83076600 0.33473200 0.67230200 1
P P6 1 0.99302900 0.66559200 0.83095000 1
P P7 1 0.51042900 0.83095000 0.66559200 1
P P8 1 0.41905000 0.73957100 0.25697100 1
P P9 1 0.58440800 0.25697100 0.73957100 1
P P10 1 0.92217700 0.57890200 0.40926500 1
P P11 1 0.08965600 0.40926500 0.57890200 1
P P12 1 0.84073500 0.16034400 0.32782300 1
P P13 1 0.67109800 0.32782300 0.16034400 1
| # generated using pymatgen
data_Eu3P4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68399000
_cell_length_b 14.05606200
_cell_length_c 16.93361000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3P4
_chemical_formula_sum 'Eu24 P32'
_cell_volume 1352.90257272
_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
Eu Eu0 1 0.50722300 0.25000000 0.25000000 1.0
Eu Eu1 1 0.25722300 0.00000000 0.00000000 1.0
Eu Eu2 1 0.24648300 0.00153400 0.33274900 1.0
Eu Eu3 1 0.24648300 0.49846600 0.16725100 1.0
Eu Eu4 1 0.99648300 0.24846600 0.08274900 1.0
Eu Eu5 1 0.99648300 0.25153400 0.41725100 1.0
Eu Eu6 1 0.00722300 0.25000000 0.75000000 1.0
Eu Eu7 1 0.75722300 0.00000000 0.50000000 1.0
Eu Eu8 1 0.74648300 0.00153400 0.83274900 1.0
Eu Eu9 1 0.74648300 0.49846600 0.66725100 1.0
Eu Eu10 1 0.49648300 0.24846600 0.58274900 1.0
Eu Eu11 1 0.49648300 0.25153400 0.91725100 1.0
Eu Eu12 1 0.00722300 0.75000000 0.25000000 1.0
Eu Eu13 1 0.75722300 0.50000000 0.00000000 1.0
Eu Eu14 1 0.74648300 0.50153400 0.33274900 1.0
Eu Eu15 1 0.74648300 0.99846600 0.16725100 1.0
Eu Eu16 1 0.49648300 0.74846600 0.08274900 1.0
Eu Eu17 1 0.49648300 0.75153400 0.41725100 1.0
Eu Eu18 1 0.50722300 0.75000000 0.75000000 1.0
Eu Eu19 1 0.25722300 0.50000000 0.50000000 1.0
Eu Eu20 1 0.24648300 0.50153400 0.83274900 1.0
Eu Eu21 1 0.24648300 0.99846600 0.66725100 1.0
Eu Eu22 1 0.99648300 0.74846600 0.58274900 1.0
Eu Eu23 1 0.99648300 0.75153400 0.91725100 1.0
P P24 1 0.75172900 0.41198950 0.17068950 1.0
P P25 1 0.75172900 0.08801050 0.32931050 1.0
P P26 1 0.50172900 0.33801050 0.42068950 1.0
P P27 1 0.50172900 0.16198950 0.07931050 1.0
P P28 1 0.00591650 0.16572100 0.24946050 1.0
P P29 1 0.00591650 0.33427900 0.25053950 1.0
P P30 1 0.25591650 0.08427900 0.49946050 1.0
P P31 1 0.25591650 0.41572100 0.00053950 1.0
P P32 1 0.25172900 0.41198950 0.67068950 1.0
P P33 1 0.25172900 0.08801050 0.82931050 1.0
P P34 1 0.00172900 0.33801050 0.92068950 1.0
P P35 1 0.00172900 0.16198950 0.57931050 1.0
P P36 1 0.50591650 0.16572100 0.74946050 1.0
P P37 1 0.50591650 0.33427900 0.75053950 1.0
P P38 1 0.75591650 0.08427900 0.99946050 1.0
P P39 1 0.75591650 0.41572100 0.50053950 1.0
P P40 1 0.25172900 0.91198950 0.17068950 1.0
P P41 1 0.25172900 0.58801050 0.32931050 1.0
P P42 1 0.00172900 0.83801050 0.42068950 1.0
P P43 1 0.00172900 0.66198950 0.07931050 1.0
P P44 1 0.50591650 0.66572100 0.24946050 1.0
P P45 1 0.50591650 0.83427900 0.25053950 1.0
P P46 1 0.75591650 0.58427900 0.49946050 1.0
P P47 1 0.75591650 0.91572100 0.00053950 1.0
P P48 1 0.75172900 0.91198950 0.67068950 1.0
P P49 1 0.75172900 0.58801050 0.82931050 1.0
P P50 1 0.50172900 0.83801050 0.92068950 1.0
P P51 1 0.50172900 0.66198950 0.57931050 1.0
P P52 1 0.00591650 0.66572100 0.74946050 1.0
P P53 1 0.00591650 0.83427900 0.75053950 1.0
P P54 1 0.25591650 0.58427900 0.99946050 1.0
P P55 1 0.25591650 0.91572100 0.50053950 1.0
| [
[
4.00247477318554,
3.514015499403315,
5.809010464910945
],
[
6.696738847200214,
7.028030998806628,
2.247848893549536
],
[
4.9615842854982635,
7.006468999702291,
7.609019792198356
],
[
0.4648467695526231,
0.021561999104338456,
3.1434873284328564
],
[
... | [
[
5.388528152052562,
0,
1.8087306887709562
],
[
2.694264072003068,
7.02803099880663,
0.9043653387363111
],
[
0,
0,
8.931053825844607
]
] | [
63,
63,
63,
63,
63,
63,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.032847 | 0 | 0 | 43 | 43 | [
"Eu",
"P"
] |
mp-31150 | mp-31150 | Sr2Bi3 | # generated using pymatgen
data_Sr2Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69885400
_cell_length_b 6.89578000
_cell_length_c 15.72475800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Bi3
_chemical_formula_sum 'Sr8 Bi12'
_cell_volume 726.38669463
_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 0.94120100 0.00000000 0.25000000 1
Sr Sr1 1 0.55879900 0.50000000 0.25000000 1
Sr Sr2 1 0.05879900 0.00000000 0.75000000 1
Sr Sr3 1 0.44120100 0.50000000 0.75000000 1
Sr Sr4 1 0.75000000 0.75000000 0.00019500 1
Sr Sr5 1 0.75000000 0.25000000 0.49980500 1
Sr Sr6 1 0.25000000 0.25000000 0.99980500 1
Sr Sr7 1 0.25000000 0.75000000 0.50019500 1
Bi Bi8 1 0.75000000 0.75000000 0.42968900 1
Bi Bi9 1 0.75000000 0.25000000 0.07031100 1
Bi Bi10 1 0.25000000 0.25000000 0.57031100 1
Bi Bi11 1 0.25000000 0.75000000 0.92968900 1
Bi Bi12 1 0.42165500 0.93728100 0.15401100 1
Bi Bi13 1 0.42165500 0.06271900 0.34598900 1
Bi Bi14 1 0.07834500 0.43728100 0.34598900 1
Bi Bi15 1 0.07834500 0.56271900 0.15401100 1
Bi Bi16 1 0.57834500 0.06271900 0.84598900 1
Bi Bi17 1 0.57834500 0.93728100 0.65401100 1
Bi Bi18 1 0.92165500 0.56271900 0.65401100 1
Bi Bi19 1 0.92165500 0.43728100 0.84598900 1
| # generated using pymatgen
data_Sr2Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69885400
_cell_length_b 6.89578000
_cell_length_c 15.72475800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Bi3
_chemical_formula_sum 'Sr8 Bi12'
_cell_volume 726.38669463
_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 0.94120100 0.00000000 0.75000000 1.0
Sr Sr1 1 0.55879900 0.50000000 0.75000000 1.0
Sr Sr2 1 0.05879900 0.00000000 0.25000000 1.0
Sr Sr3 1 0.44120100 0.50000000 0.25000000 1.0
Sr Sr4 1 0.75000000 0.75000000 0.99980500 1.0
Sr Sr5 1 0.75000000 0.25000000 0.50019500 1.0
Sr Sr6 1 0.25000000 0.25000000 0.00019500 1.0
Sr Sr7 1 0.25000000 0.75000000 0.49980500 1.0
Bi Bi8 1 0.75000000 0.75000000 0.57031100 1.0
Bi Bi9 1 0.75000000 0.25000000 0.92968900 1.0
Bi Bi10 1 0.25000000 0.25000000 0.42968900 1.0
Bi Bi11 1 0.25000000 0.75000000 0.07031100 1.0
Bi Bi12 1 0.42165500 0.93728100 0.84598900 1.0
Bi Bi13 1 0.42165500 0.06271900 0.65401100 1.0
Bi Bi14 1 0.07834500 0.43728100 0.65401100 1.0
Bi Bi15 1 0.07834500 0.56271900 0.84598900 1.0
Bi Bi16 1 0.57834500 0.06271900 0.15401100 1.0
Bi Bi17 1 0.57834500 0.93728100 0.34598900 1.0
Bi Bi18 1 0.92165500 0.56271900 0.34598900 1.0
Bi Bi19 1 0.92165500 0.43728100 0.15401100 1.0
| [
[
6.304968083654,
0,
3.9311895000000003
],
[
3.7433129163460004,
3.44789,
3.9311895000000003
],
[
0.39388591634599995,
0,
11.7935685
],
[
2.955541083654,
3.44789,
11.7935685
],
[
5.0241405,
5.171835,
0.003066327810000624
],
[
5.0241... | [
[
6.698854,
0,
4.101865054527722e-16
],
[
-4.222447452312168e-16,
6.89578,
4.222447452312168e-16
],
[
0,
0,
15.724758
]
] | [
38,
38,
38,
38,
38,
38,
38,
38,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.704527 | 0 | 0 | 52 | 52 | [
"Bi",
"Sr"
] |
mp-568559 | mp-568559 | YbAg2 | # generated using pymatgen
data_YbAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94179106
_cell_length_b 5.94179106
_cell_length_c 5.94179106
_cell_angle_alpha 133.35816275
_cell_angle_beta 105.46378442
_cell_angle_gamma 92.68322447
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAg2
_chemical_formula_sum 'Yb2 Ag4'
_cell_volume 138.86640507
_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 0.20698500 0.45698500 0.75000000 1
Yb Yb1 1 0.79301500 0.54301500 0.25000000 1
Ag Ag2 1 0.61517900 0.16247400 0.45270500 1
Ag Ag3 1 0.79023200 0.83752600 0.95270500 1
Ag Ag4 1 0.38482100 0.83752600 0.54729500 1
Ag Ag5 1 0.20976800 0.16247400 0.04729500 1
| # generated using pymatgen
data_YbAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70448200
_cell_length_b 7.19604999
_cell_length_c 8.20391599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAg2
_chemical_formula_sum 'Yb4 Ag8'
_cell_volume 277.73280946
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.25000000 0.04301500 1.0
Yb Yb1 1 0.50000000 0.75000000 0.95698500 1.0
Yb Yb2 1 0.00000000 0.75000000 0.54301500 1.0
Yb Yb3 1 0.00000000 0.25000000 0.45698500 1.0
Ag Ag4 1 0.00000000 0.45270500 0.83752600 1.0
Ag Ag5 1 0.50000000 0.45270500 0.66247400 1.0
Ag Ag6 1 0.00000000 0.54729500 0.16247400 1.0
Ag Ag7 1 0.50000000 0.54729500 0.33752600 1.0
Ag Ag8 1 0.50000000 0.95270500 0.33752600 1.0
Ag Ag9 1 0.00000000 0.95270500 0.16247400 1.0
Ag Ag10 1 0.50000000 0.04729500 0.66247400 1.0
Ag Ag11 1 0.00000000 0.04729500 0.83752600 1.0
| [
[
2.5246765329047336,
1.5851573255082283,
6.027235272601771
],
[
3.6739959982709522,
3.8246589825586903,
3.3612250576709
],
[
1.247119467289864,
1.57009639690657,
3.048919808839459
],
[
3.834597627283767,
0.6230972325468397,
2.988692643879927
],
[
... | [
[
4.32013478796298,
0,
1.862414095395768
],
[
1.878537743212706,
5.409816308066919,
1.5842551754671446
],
[
0,
0,
5.941791059409758
]
] | [
70,
70,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.360425 | 0 | 0 | 74 | 74 | [
"Ag",
"Yb"
] |
mp-31468 | mp-31468 | LiCaN | # generated using pymatgen
data_LiCaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67467400
_cell_length_b 5.55256300
_cell_length_c 8.50579500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCaN
_chemical_formula_sum 'Li4 Ca4 N4'
_cell_volume 173.55104092
_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 0.25000000 0.57469400 0.04755100 1
Li Li1 1 0.75000000 0.42530600 0.95244900 1
Li Li2 1 0.75000000 0.07469400 0.45244900 1
Li Li3 1 0.25000000 0.92530600 0.54755100 1
Ca Ca4 1 0.25000000 0.47344300 0.65633500 1
Ca Ca5 1 0.75000000 0.97344300 0.84366500 1
Ca Ca6 1 0.25000000 0.02655700 0.15633500 1
Ca Ca7 1 0.75000000 0.52655700 0.34366500 1
N N8 1 0.75000000 0.74084600 0.09283000 1
N N9 1 0.75000000 0.75915400 0.59283000 1
N N10 1 0.25000000 0.25915400 0.90717000 1
N N11 1 0.25000000 0.24084600 0.40717000 1
| # generated using pymatgen
data_LiCaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67467400
_cell_length_b 5.55256300
_cell_length_c 8.50579500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCaN
_chemical_formula_sum 'Li4 Ca4 N4'
_cell_volume 173.55104092
_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 0.25000000 0.57469400 0.04755100 1.0
Li Li1 1 0.75000000 0.42530600 0.95244900 1.0
Li Li2 1 0.75000000 0.07469400 0.45244900 1.0
Li Li3 1 0.25000000 0.92530600 0.54755100 1.0
Ca Ca4 1 0.25000000 0.47344300 0.65633500 1.0
Ca Ca5 1 0.75000000 0.97344300 0.84366500 1.0
Ca Ca6 1 0.25000000 0.02655700 0.15633500 1.0
Ca Ca7 1 0.75000000 0.52655700 0.34366500 1.0
N N8 1 0.75000000 0.74084600 0.09283000 1.0
N N9 1 0.75000000 0.75915400 0.59283000 1.0
N N10 1 0.25000000 0.25915400 0.90717000 1.0
N N11 1 0.25000000 0.24084600 0.40717000 1.0
| [
[
0.9186684999999998,
3.1910246407220004,
0.4044590580450003
],
[
2.7560055,
2.361538359278,
8.101335941955002
],
[
2.7560055,
0.41474314072199997,
3.8484384419550004
],
[
0.9186684999999997,
5.137819859278,
4.657356558045001
],
[
0.918668499999999... | [
[
3.674674,
0,
2.2500888760050003e-16
],
[
-3.3999642525070123e-16,
5.552563,
3.3999642525070123e-16
],
[
0,
0,
8.505795
]
] | [
3,
3,
3,
3,
20,
20,
20,
20,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.768641 | 1.3816 | 0 | 62 | 62 | [
"Li",
"Ca",
"N"
] |
mp-9912 | mp-9912 | Li2CeP2 | # generated using pymatgen
data_Li2CeP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15679606
_cell_length_b 4.15679606
_cell_length_c 6.63645800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000090
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CeP2
_chemical_formula_sum 'Li2 Ce1 P2'
_cell_volume 99.30804053
_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 0.66666700 0.33333300 0.37769800 1
Li Li1 1 0.33333300 0.66666700 0.62230200 1
Ce Ce2 1 0.00000000 0.00000000 0.00000000 1
P P3 1 0.66666700 0.33333300 0.76908600 1
P P4 1 0.33333300 0.66666700 0.23091400 1
| # generated using pymatgen
data_Li2CeP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15679606
_cell_length_b 4.15679606
_cell_length_c 6.63645800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CeP2
_chemical_formula_sum 'Li2 Ce1 P2'
_cell_volume 99.30804158
_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 0.66666667 0.33333333 0.37769800 1.0
Li Li1 1 0.33333333 0.66666667 0.62230200 1.0
Ce Ce2 1 0.00000000 0.00000000 0.00000000 1.0
P P3 1 0.66666667 0.33333333 0.76908600 1.0
P P4 1 0.33333333 0.66666667 0.23091400 1.0
| [
[
-3.0186209100680094e-16,
2.3999273350898425,
4.129881086316001
],
[
2.078398001726522,
1.199963667544921,
2.506576913684001
],
[
0,
0,
0
],
[
-3.0186209100680094e-16,
2.3999273350898425,
1.5324510626120003
],
[
2.078398001726522,
1.1999636675... | [
[
4.156796003453044,
0,
1.1775244723575444e-15
],
[
-2.0783980017265224,
3.599891002634763,
2.5453034947936645e-16
],
[
0,
0,
6.636458
]
] | [
3,
3,
58,
15,
15
] | [
1,
1,
1
] | -1.000183 | 0.8349 | 0 | 164 | 164 | [
"Li",
"Ce",
"P"
] |
mp-862756 | mp-862756 | PrGa3 | # generated using pymatgen
data_PrGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51700621
_cell_length_b 6.51700621
_cell_length_c 4.62285100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000217
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrGa3
_chemical_formula_sum 'Pr2 Ga6'
_cell_volume 170.03439804
_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 0.33333300 0.66666700 0.75000000 1
Pr Pr1 1 0.66666700 0.33333300 0.25000000 1
Ga Ga2 1 0.14234900 0.28469800 0.25000000 1
Ga Ga3 1 0.71530200 0.85765100 0.25000000 1
Ga Ga4 1 0.14234900 0.85765100 0.25000000 1
Ga Ga5 1 0.85765100 0.71530200 0.75000000 1
Ga Ga6 1 0.28469800 0.14234900 0.75000000 1
Ga Ga7 1 0.85765100 0.14234900 0.75000000 1
| # generated using pymatgen
data_PrGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51700621
_cell_length_b 6.51700621
_cell_length_c 4.62285100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrGa3
_chemical_formula_sum 'Pr2 Ga6'
_cell_volume 170.03440154
_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 0.33333333 0.66666667 0.75000000 1.0
Pr Pr1 1 0.66666667 0.33333333 0.25000000 1.0
Ga Ga2 1 0.14234900 0.28469800 0.25000000 1.0
Ga Ga3 1 0.71530200 0.85765100 0.25000000 1.0
Ga Ga4 1 0.14234900 0.85765100 0.25000000 1.0
Ga Ga5 1 0.85765100 0.71530200 0.75000000 1.0
Ga Ga6 1 0.28469800 0.14234900 0.75000000 1.0
Ga Ga7 1 0.85765100 0.14234900 0.75000000 1.0
| [
[
1.1557127500000017,
3.762595207379701,
1.4250319631596056e-7
],
[
3.4671382500000005,
1.8812976036898506,
3.2585031762515975
],
[
3.4671382500000014,
4.840490313306612,
-1.8669689461920511
],
[
3.46713825,
1.6068049955258799,
6.085556234803747e-8
],
... | [
[
4.622851,
0,
2.83067984004257e-16
],
[
2.1608031356559715e-15,
5.643892811069551,
-3.2585028912452048
],
[
0,
0,
6.51700621
]
] | [
59,
59,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.574542 | 0 | 0 | 194 | 194 | [
"Pr",
"Ga"
] |
mp-556560 | mp-556560 | MnF3 | # generated using pymatgen
data_MnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34122196
_cell_length_b 5.34122196
_cell_length_c 5.46799294
_cell_angle_alpha 61.32162454
_cell_angle_beta 61.32162454
_cell_angle_gamma 61.84911689
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnF3
_chemical_formula_sum 'Mn2 F6'
_cell_volume 114.00641645
_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
Mn Mn0 1 0.00000000 0.50000000 0.00000000 1
Mn Mn1 1 0.50000000 0.00000000 0.50000000 1
F F2 1 0.67433300 0.32566700 0.25000000 1
F F3 1 0.32566700 0.67433300 0.75000000 1
F F4 1 0.83936200 0.73760700 0.23461800 1
F F5 1 0.26239300 0.16063800 0.26538200 1
F F6 1 0.16063800 0.26239300 0.76538200 1
F F7 1 0.73760700 0.83936200 0.73461800 1
| # generated using pymatgen
data_MnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.16387801
_cell_length_b 5.48980400
_cell_length_c 5.46799294
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.01544847
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnF3
_chemical_formula_sum 'Mn4 F12'
_cell_volume 228.01283326
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.75000000 0.75000000 0.00000000 1.0
Mn Mn1 1 0.25000000 0.75000000 0.50000000 1.0
Mn Mn2 1 0.25000000 0.25000000 0.00000000 1.0
Mn Mn3 1 0.75000000 0.25000000 0.50000000 1.0
F F4 1 0.00000000 0.32566700 0.75000000 1.0
F F5 1 0.00000000 0.67433300 0.25000000 1.0
F F6 1 0.28848450 0.44912250 0.76538200 1.0
F F7 1 0.71151550 0.44912250 0.73461800 1.0
F F8 1 0.71151550 0.55087750 0.23461800 1.0
F F9 1 0.28848450 0.55087750 0.26538200 1.0
F F10 1 0.50000000 0.82566700 0.75000000 1.0
F F11 1 0.50000000 0.17433300 0.25000000 1.0
F F12 1 0.78848450 0.94912250 0.76538200 1.0
F F13 1 0.21151550 0.94912250 0.73461800 1.0
F F14 1 0.21151550 0.05087750 0.23461800 1.0
F F15 1 0.78848450 0.05087750 0.26538200 1.0
| [
[
2.343000045694771,
3.6600941515804386e-17,
1.2816059427026945
],
[
0.7351283314551502,
2.224687742227584,
4.015602412702695
],
[
3.6387385762669933,
1.449014765896061,
6.664206590405389
],
[
2.5175181780328497,
3.0003607185591075,
3.93021012040539
],
... | [
[
4.686000091389542,
0,
2.563211885405389
],
[
1.4702566629103004,
4.449375484455168,
2.563211885405389
],
[
0,
0,
5.46799294
]
] | [
25,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.766606 | 0.5114 | 0 | 15 | 15 | [
"F",
"Mn"
] |
mp-22017 | mp-22017 | LaIn2Ir | # generated using pymatgen
data_LaIn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64556258
_cell_length_b 5.64556258
_cell_length_c 8.19650400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.29442717
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaIn2Ir
_chemical_formula_sum 'La2 In4 Ir2'
_cell_volume 190.14228328
_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 0.93322100 0.06677900 0.75000000 1
La La1 1 0.06677900 0.93322100 0.25000000 1
In In2 1 0.64740200 0.35259800 0.55166900 1
In In3 1 0.35259800 0.64740200 0.44833100 1
In In4 1 0.64740200 0.35259800 0.94833100 1
In In5 1 0.35259800 0.64740200 0.05166900 1
Ir Ir6 1 0.78469300 0.21530700 0.25000000 1
Ir Ir7 1 0.21530700 0.78469300 0.75000000 1
| # generated using pymatgen
data_LaIn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47570600
_cell_length_b 10.36617399
_cell_length_c 8.19650400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaIn2Ir
_chemical_formula_sum 'La4 In8 Ir4'
_cell_volume 380.28456592
_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 0.06677900 0.25000000 1.0
La La1 1 0.50000000 0.43322100 0.75000000 1.0
La La2 1 0.50000000 0.56677900 0.25000000 1.0
La La3 1 0.00000000 0.93322100 0.75000000 1.0
In In4 1 0.00000000 0.35259800 0.05166900 1.0
In In5 1 0.50000000 0.14740200 0.94833100 1.0
In In6 1 0.00000000 0.35259800 0.44833100 1.0
In In7 1 0.50000000 0.14740200 0.55166900 1.0
In In8 1 0.50000000 0.85259800 0.05166900 1.0
In In9 1 0.00000000 0.64740200 0.94833100 1.0
In In10 1 0.50000000 0.85259800 0.44833100 1.0
In In11 1 0.00000000 0.64740200 0.55166900 1.0
Ir Ir12 1 0.00000000 0.21530700 0.75000000 1.0
Ir Ir13 1 0.50000000 0.28469300 0.25000000 1.0
Ir Ir14 1 0.50000000 0.71530700 0.75000000 1.0
Ir Ir15 1 0.00000000 0.78469300 0.25000000 1.0
| [
[
4.4323382398908146e-16,
0.6922427329492906,
2.049126
],
[
2.2378529981750916,
4.490844262582911,
6.147378000000001
],
[
8.380508990558882e-16,
3.6550922169013256,
3.6747468348239996
],
[
2.2378529981750903,
1.527994778630875,
4.521757165176
],
[
... | [
[
4.4757059963501815,
0,
1.267864320837913e-15
],
[
-2.2378529981750894,
5.183086995532201,
3.4569100714915364e-16
],
[
0,
0,
8.196504
]
] | [
57,
57,
49,
49,
49,
49,
77,
77
] | [
1,
1,
1
] | -0.579163 | 0 | 0 | 63 | 63 | [
"In",
"Ir",
"La"
] |
mp-862615 | mp-862615 | Er2NiRu | # generated using pymatgen
data_Er2NiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75571737
_cell_length_b 4.75571737
_cell_length_c 4.75571737
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2NiRu
_chemical_formula_sum 'Er2 Ni1 Ru1'
_cell_volume 76.05593538
_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
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Er2NiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72560000
_cell_length_b 6.72560000
_cell_length_c 6.72560000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2NiRu
_chemical_formula_sum 'Er8 Ni4 Ru4'
_cell_volume 304.22374198
_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
Ni Ni8 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni9 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni10 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni11 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
1.372857351879641,
0.9707567431158982,
2.377858685000001
],
[
4.11857205563892,
2.9122702293476963,
7.133576055
],
[
0,
0,
0
],
[
2.74571470375928,
1.9415134862317969,
4.75571737
]
] | [
[
4.118572055638919,
0,
2.3778586850000005
],
[
1.3728573518796394,
3.8830269724635964,
2.377858685
],
[
0,
0,
4.755717369999999
]
] | [
68,
68,
28,
44
] | [
1,
1,
1
] | -0.450978 | 0 | 0 | 225 | 225 | [
"Er",
"Ni",
"Ru"
] |
mp-19319 | mp-19319 | ErMnO3 | # generated using pymatgen
data_ErMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29357900
_cell_length_b 5.84403200
_cell_length_c 7.45579300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMnO3
_chemical_formula_sum 'Er4 Mn4 O12'
_cell_volume 230.65125713
_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 0.01930900 0.91642800 0.75000000 1
Er Er1 1 0.51930900 0.58357200 0.25000000 1
Er Er2 1 0.48069100 0.41642800 0.75000000 1
Er Er3 1 0.98069100 0.08357200 0.25000000 1
Mn Mn4 1 0.50000000 0.00000000 0.50000000 1
Mn Mn5 1 0.00000000 0.50000000 0.50000000 1
Mn Mn6 1 0.00000000 0.50000000 0.00000000 1
Mn Mn7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.69847300 0.32714900 0.44157700 1
O O9 1 0.19847300 0.17285100 0.55842300 1
O O10 1 0.80152700 0.82714900 0.05842300 1
O O11 1 0.30152700 0.67285100 0.94157700 1
O O12 1 0.30152700 0.67285100 0.55842300 1
O O13 1 0.80152700 0.82714900 0.44157700 1
O O14 1 0.19847300 0.17285100 0.94157700 1
O O15 1 0.69847300 0.32714900 0.05842300 1
O O16 1 0.12368500 0.45447200 0.25000000 1
O O17 1 0.62368500 0.04552800 0.75000000 1
O O18 1 0.37631500 0.95447200 0.25000000 1
O O19 1 0.87631500 0.54552800 0.75000000 1
| # generated using pymatgen
data_ErMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29357900
_cell_length_b 5.84403200
_cell_length_c 7.45579300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMnO3
_chemical_formula_sum 'Er4 Mn4 O12'
_cell_volume 230.65125713
_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 0.01930900 0.91642800 0.75000000 1.0
Er Er1 1 0.51930900 0.58357200 0.25000000 1.0
Er Er2 1 0.48069100 0.41642800 0.75000000 1.0
Er Er3 1 0.98069100 0.08357200 0.25000000 1.0
Mn Mn4 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn6 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.69847300 0.32714900 0.44157700 1.0
O O9 1 0.19847300 0.17285100 0.55842300 1.0
O O10 1 0.80152700 0.82714900 0.05842300 1.0
O O11 1 0.30152700 0.67285100 0.94157700 1.0
O O12 1 0.30152700 0.67285100 0.55842300 1.0
O O13 1 0.80152700 0.82714900 0.44157700 1.0
O O14 1 0.19847300 0.17285100 0.94157700 1.0
O O15 1 0.69847300 0.32714900 0.05842300 1.0
O O16 1 0.12368500 0.45447200 0.25000000 1.0
O O17 1 0.62368500 0.04552800 0.75000000 1.0
O O18 1 0.37631500 0.95447200 0.25000000 1.0
O O19 1 0.87631500 0.54552800 0.75000000 1.0
| [
[
0.10221371691099967,
5.355634557696001,
5.59184475
],
[
2.7490032169110004,
3.4104134423040002,
1.8639482500000004
],
[
2.544575783089,
2.433618557696,
5.59184475
],
[
5.1913652830890005,
0.488397442304,
1.8639482500000004
],
[
2.6467895,
0,
... | [
[
5.293579,
0,
3.2413822891918236e-16
],
[
-3.5784375414573526e-16,
5.844032,
3.5784375414573526e-16
],
[
0,
0,
7.455793
]
] | [
68,
68,
68,
68,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.04809 | 1.0454 | 0.034405 | 62 | 62 | [
"Er",
"Mn",
"O"
] |
mp-1386 | mp-1386 | HoPb3 | # generated using pymatgen
data_HoPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88926300
_cell_length_b 4.88926300
_cell_length_c 4.88926300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoPb3
_chemical_formula_sum 'Ho1 Pb3'
_cell_volume 116.87730731
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Pb Pb1 1 0.00000000 0.50000000 0.50000000 1
Pb Pb2 1 0.50000000 0.50000000 0.00000000 1
Pb Pb3 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_HoPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88926300
_cell_length_b 4.88926300
_cell_length_c 4.88926300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoPb3
_chemical_formula_sum 'Ho1 Pb3'
_cell_volume 116.87730731
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb1 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb2 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb3 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
-1.4969050707848963e-16,
2.4446315,
2.4446315
],
[
2.4446315,
2.4446315,
2.9938101415697927e-16
],
[
2.4446315,
0,
2.4446315
]
] | [
[
4.889263,
0,
2.9938101415697927e-16
],
[
-2.9938101415697927e-16,
4.889263,
2.9938101415697927e-16
],
[
0,
0,
4.889263
]
] | [
67,
82,
82,
82
] | [
1,
1,
1
] | -0.258611 | 0 | 0 | 221 | 221 | [
"Ho",
"Pb"
] |
mp-1103943 | mp-1103943 | ErGa3Ru | # generated using pymatgen
data_ErGa3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40508200
_cell_length_b 6.40508200
_cell_length_c 6.40508200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGa3Ru
_chemical_formula_sum 'Er3 Ga9 Ru3'
_cell_volume 262.76897216
_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
Er Er0 1 0.50000000 0.50000000 0.00000000 1
Er Er1 1 0.50000000 0.00000000 0.50000000 1
Er Er2 1 0.00000000 0.50000000 0.50000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
Ga Ga4 1 0.21140100 0.21140100 0.78859900 1
Ga Ga5 1 0.21140100 0.78859900 0.21140100 1
Ga Ga6 1 0.78859900 0.21140100 0.21140100 1
Ga Ga7 1 0.78859900 0.78859900 0.78859900 1
Ga Ga8 1 0.78859900 0.78859900 0.21140100 1
Ga Ga9 1 0.78859900 0.21140100 0.78859900 1
Ga Ga10 1 0.21140100 0.78859900 0.78859900 1
Ga Ga11 1 0.21140100 0.21140100 0.21140100 1
Ru Ru12 1 0.00000000 0.00000000 0.50000000 1
Ru Ru13 1 0.00000000 0.50000000 0.00000000 1
Ru Ru14 1 0.50000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_ErGa3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40508200
_cell_length_b 6.40508200
_cell_length_c 6.40508200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGa3Ru
_chemical_formula_sum 'Er3 Ga9 Ru3'
_cell_volume 262.76897216
_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
Er Er0 1 0.50000000 0.50000000 0.00000000 1.0
Er Er1 1 0.50000000 0.00000000 0.50000000 1.0
Er Er2 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga4 1 0.21140100 0.21140100 0.78859900 1.0
Ga Ga5 1 0.21140100 0.78859900 0.21140100 1.0
Ga Ga6 1 0.78859900 0.21140100 0.21140100 1.0
Ga Ga7 1 0.78859900 0.78859900 0.78859900 1.0
Ga Ga8 1 0.78859900 0.78859900 0.21140100 1.0
Ga Ga9 1 0.78859900 0.21140100 0.78859900 1.0
Ga Ga10 1 0.21140100 0.78859900 0.78859900 1.0
Ga Ga11 1 0.21140100 0.21140100 0.21140100 1.0
Ru Ru12 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
3.202541,
3.202541,
3.9219815847881637e-16
],
[
3.202541,
0,
3.202541
],
[
-1.9609907923940819e-16,
3.202541,
3.202541
],
[
3.202541,
3.202541,
3.2025410000000005
],
[
1.354040739882,
1.354040739882,
5.051041260118001
],
[
1.35404... | [
[
6.405082,
0,
3.9219815847881637e-16
],
[
-3.9219815847881637e-16,
6.405082,
3.9219815847881637e-16
],
[
0,
0,
6.405082
]
] | [
68,
68,
68,
31,
31,
31,
31,
31,
31,
31,
31,
31,
44,
44,
44
] | [
1,
1,
1
] | -0.58404 | 0 | 0 | 221 | 221 | [
"Er",
"Ga",
"Ru"
] |
mp-1225557 | mp-1225557 | La4GaSi3 | # generated using pymatgen
data_La4GaSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05544700
_cell_length_b 4.53185300
_cell_length_c 11.41028700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4GaSi3
_chemical_formula_sum 'La4 Ga1 Si3'
_cell_volume 209.70612363
_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 0.36181000 1
La La1 1 0.00000000 0.50000000 0.85634700 1
La La2 1 0.50000000 0.50000000 0.14351900 1
La La3 1 0.50000000 0.00000000 0.63936800 1
Ga Ga4 1 0.00000000 0.00000000 0.06752800 1
Si Si5 1 0.00000000 0.50000000 0.56784800 1
Si Si6 1 0.50000000 0.50000000 0.43374600 1
Si Si7 1 0.50000000 0.00000000 0.92983300 1
| # generated using pymatgen
data_La4GaSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05544700
_cell_length_b 4.53185300
_cell_length_c 11.41028700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4GaSi3
_chemical_formula_sum 'La4 Ga1 Si3'
_cell_volume 209.70612363
_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 0.36181000 1.0
La La1 1 0.00000000 0.50000000 0.85634700 1.0
La La2 1 0.50000000 0.50000000 0.14351900 1.0
La La3 1 0.50000000 0.00000000 0.63936800 1.0
Ga Ga4 1 0.00000000 0.00000000 0.06752800 1.0
Si Si5 1 0.00000000 0.50000000 0.56784800 1.0
Si Si6 1 0.50000000 0.50000000 0.43374600 1.0
Si Si7 1 0.50000000 0.00000000 0.92983300 1.0
| [
[
0,
0,
4.1283559394700005
],
[
-1.3874798176640825e-16,
2.2659265,
9.771165041589
],
[
2.0277235,
2.2659265,
1.6375929799530005
],
[
2.0277235,
0,
7.295372378616001
],
[
0,
0,
0.7705138605360001
],
[
-1.3874798176640825e-16,
2.... | [
[
4.055447,
0,
2.483245093830868e-16
],
[
-2.774959635328165e-16,
4.531853,
2.774959635328165e-16
],
[
0,
0,
11.410287
]
] | [
57,
57,
57,
57,
31,
14,
14,
14
] | [
1,
1,
1
] | -0.680141 | 0 | 0.004276 | 25 | 25 | [
"Ga",
"La",
"Si"
] |
mp-557359 | mp-557359 | Cs2Al2Sb2O7 | # generated using pymatgen
data_Cs2Al2Sb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78785348
_cell_length_b 5.78785348
_cell_length_c 9.11824100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999409
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Al2Sb2O7
_chemical_formula_sum 'Cs2 Al2 Sb2 O7'
_cell_volume 264.53112652
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.33333300 0.66666700 0.59746400 1
Cs Cs1 1 0.66666700 0.33333300 0.40253600 1
Al Al2 1 0.00000000 0.00000000 0.18948100 1
Al Al3 1 0.00000000 0.00000000 0.81051900 1
Sb Sb4 1 0.33333300 0.66666700 0.14703900 1
Sb Sb5 1 0.66666700 0.33333300 0.85296100 1
O O6 1 0.33260800 0.16630400 0.73665900 1
O O7 1 0.16630400 0.83369600 0.26334100 1
O O8 1 0.83369600 0.16630400 0.73665900 1
O O9 1 0.66739200 0.83369600 0.26334100 1
O O10 1 0.00000000 0.00000000 0.00000000 1
O O11 1 0.16630400 0.33260800 0.26334100 1
O O12 1 0.83369600 0.66739200 0.73665900 1
| # generated using pymatgen
data_Cs2Al2Sb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78785348
_cell_length_b 5.78785348
_cell_length_c 9.11824100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Al2Sb2O7
_chemical_formula_sum 'Cs2 Al2 Sb2 O7'
_cell_volume 264.53111051
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.33333333 0.66666667 0.59746400 1.0
Cs Cs1 1 0.66666667 0.33333333 0.40253600 1.0
Al Al2 1 0.00000000 0.00000000 0.18948100 1.0
Al Al3 1 0.00000000 0.00000000 0.81051900 1.0
Sb Sb4 1 0.33333333 0.66666667 0.14703900 1.0
Sb Sb5 1 0.66666667 0.33333333 0.85296100 1.0
O O6 1 0.33260800 0.16630400 0.73665900 1.0
O O7 1 0.16630400 0.83369600 0.26334100 1.0
O O8 1 0.83369600 0.16630400 0.73665900 1.0
O O9 1 0.66739200 0.83369600 0.26334100 1.0
O O10 1 0.00000000 0.00000000 0.00000000 1.0
O O11 1 0.16630400 0.33260800 0.26334100 1.0
O O12 1 0.83369600 0.66739200 0.73665900 1.0
| [
[
2.893926998513368,
1.6708093326031324,
3.670420259176001
],
[
1.1180740038612605e-15,
3.3416186652062656,
5.4478207408240005
],
[
0,
0,
7.390507577078999
],
[
0,
0,
1.727733422921
],
[
2.893926998513368,
1.6708093326031324,
7.777503961601... | [
[
5.787853997026737,
0,
1.6395655977031156e-15
],
[
-2.8939269985133667,
5.0124279978093975,
3.5440381191079343e-16
],
[
0,
0,
9.118241
]
] | [
55,
55,
13,
13,
51,
51,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.515293 | 3.7604 | 0 | 164 | 164 | [
"Al",
"Cs",
"O",
"Sb"
] |
mp-1208532 | mp-1208532 | Tb2Al5Ge2 | # generated using pymatgen
data_Tb2Al5Ge2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25473987
_cell_length_b 8.25473987
_cell_length_c 8.03839800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.13529328
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Al5Ge2
_chemical_formula_sum 'Tb4 Al10 Ge4'
_cell_volume 358.37415248
_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 0.88245400 0.11754600 0.41897200 1
Tb Tb1 1 0.11754600 0.88245400 0.58102800 1
Tb Tb2 1 0.61754600 0.38245400 0.91897200 1
Tb Tb3 1 0.38245400 0.61754600 0.08102800 1
Al Al4 1 0.79725900 0.70274100 0.25000000 1
Al Al5 1 0.20274100 0.29725900 0.75000000 1
Al Al6 1 0.70274100 0.79725900 0.75000000 1
Al Al7 1 0.29725900 0.20274100 0.25000000 1
Al Al8 1 0.00000000 0.00000000 0.00000000 1
Al Al9 1 0.50000000 0.50000000 0.50000000 1
Al Al10 1 0.96632900 0.53367100 0.25000000 1
Al Al11 1 0.03367100 0.46632900 0.75000000 1
Al Al12 1 0.53367100 0.96632900 0.75000000 1
Al Al13 1 0.46632900 0.03367100 0.25000000 1
Ge Ge14 1 0.81844900 0.18155100 0.04830100 1
Ge Ge15 1 0.18155100 0.81844900 0.95169900 1
Ge Ge16 1 0.68155100 0.31844900 0.54830100 1
Ge Ge17 1 0.31844900 0.68155100 0.45169900 1
| # generated using pymatgen
data_Tb2Al5Ge2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76348000
_cell_length_b 15.47078600
_cell_length_c 8.03839800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Al5Ge2
_chemical_formula_sum 'Tb8 Al20 Ge8'
_cell_volume 716.74830528
_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 0.61754600 0.41897200 1.0
Tb Tb1 1 0.00000000 0.88245400 0.58102800 1.0
Tb Tb2 1 0.50000000 0.88245400 0.91897200 1.0
Tb Tb3 1 0.00000000 0.61754600 0.08102800 1.0
Tb Tb4 1 0.00000000 0.11754600 0.41897200 1.0
Tb Tb5 1 0.50000000 0.38245400 0.58102800 1.0
Tb Tb6 1 0.00000000 0.38245400 0.91897200 1.0
Tb Tb7 1 0.50000000 0.11754600 0.08102800 1.0
Al Al8 1 0.75000000 0.95274100 0.25000000 1.0
Al Al9 1 0.75000000 0.54725900 0.75000000 1.0
Al Al10 1 0.25000000 0.54725900 0.75000000 1.0
Al Al11 1 0.25000000 0.95274100 0.25000000 1.0
Al Al12 1 0.00000000 0.00000000 0.00000000 1.0
Al Al13 1 0.50000000 0.00000000 0.50000000 1.0
Al Al14 1 0.75000000 0.78367100 0.25000000 1.0
Al Al15 1 0.75000000 0.71632900 0.75000000 1.0
Al Al16 1 0.25000000 0.71632900 0.75000000 1.0
Al Al17 1 0.25000000 0.78367100 0.25000000 1.0
Al Al18 1 0.25000000 0.45274100 0.25000000 1.0
Al Al19 1 0.25000000 0.04725900 0.75000000 1.0
Al Al20 1 0.75000000 0.04725900 0.75000000 1.0
Al Al21 1 0.75000000 0.45274100 0.25000000 1.0
Al Al22 1 0.50000000 0.50000000 0.00000000 1.0
Al Al23 1 0.00000000 0.50000000 0.50000000 1.0
Al Al24 1 0.25000000 0.28367100 0.25000000 1.0
Al Al25 1 0.25000000 0.21632900 0.75000000 1.0
Al Al26 1 0.75000000 0.21632900 0.75000000 1.0
Al Al27 1 0.75000000 0.28367100 0.25000000 1.0
Ge Ge28 1 0.50000000 0.68155100 0.04830100 1.0
Ge Ge29 1 0.00000000 0.81844900 0.95169900 1.0
Ge Ge30 1 0.50000000 0.81844900 0.54830100 1.0
Ge Ge31 1 0.00000000 0.68155100 0.45169900 1.0
Ge Ge32 1 0.00000000 0.18155100 0.04830100 1.0
Ge Ge33 1 0.50000000 0.31844900 0.95169900 1.0
Ge Ge34 1 0.00000000 0.31844900 0.54830100 1.0
Ge Ge35 1 0.50000000 0.18155100 0.45169900 1.0
| [
[
4.76601997065042,
3.3678636868560003,
4.538585522855898
],
[
0.6348507496935526,
4.670534313144,
1.7041162787280009
],
[
3.3352861098655393,
7.387062686856001,
0.6980972445199496
],
[
2.0655846104784334,
0.6513353131440001,
5.544604557063947
],
[
... | [
[
5.400870720343971,
0,
-2.0120380684161034
],
[
1.2926729890915375e-15,
8.038398,
4.922099190486244e-16
],
[
0,
0,
8.25473987
]
] | [
65,
65,
65,
65,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.372899 | 0 | 0.06732 | 64 | 64 | [
"Al",
"Ge",
"Tb"
] |
mp-1183148 | mp-1183148 | AlGaCo2 | # generated using pymatgen
data_AlGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05791611
_cell_length_b 4.05791611
_cell_length_c 4.05791611
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGaCo2
_chemical_formula_sum 'Al1 Ga1 Co2'
_cell_volume 47.24917135
_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 0.50000000 0.50000000 0.50000000 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.75000000 0.75000000 0.75000000 1
Co Co3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_AlGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73876000
_cell_length_b 5.73876000
_cell_length_c 5.73876000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGaCo2
_chemical_formula_sum 'Al4 Ga4 Co8'
_cell_volume 188.99668518
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.50000000 0.00000000 1.0
Al Al1 1 0.00000000 0.00000000 0.50000000 1.0
Al Al2 1 0.50000000 0.50000000 0.50000000 1.0
Al Al3 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.50000000 0.00000000 1.0
Co Co8 1 0.75000000 0.25000000 0.25000000 1.0
Co Co9 1 0.75000000 0.25000000 0.75000000 1.0
Co Co10 1 0.75000000 0.75000000 0.75000000 1.0
Co Co11 1 0.75000000 0.75000000 0.25000000 1.0
Co Co12 1 0.25000000 0.25000000 0.75000000 1.0
Co Co13 1 0.25000000 0.25000000 0.25000000 1.0
Co Co14 1 0.25000000 0.75000000 0.25000000 1.0
Co Co15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
2.3428389584574183,
1.6566373147532683,
4.05791611
],
[
0,
0,
0
],
[
1.1714194792287096,
0.8283186573766355,
2.0289580550000004
],
[
3.5142584376861277,
2.484955972129903,
6.086874165
]
] | [
[
3.514258437686128,
0,
2.0289580550000004
],
[
1.1714194792287085,
3.3132746295065374,
2.028958055000001
],
[
0,
0,
4.057916109999999
]
] | [
13,
31,
27,
27
] | [
1,
1,
1
] | -0.445679 | 0 | 0.00275 | 225 | 225 | [
"Al",
"Co",
"Ga"
] |
mp-1272384 | mp-1272384 | Co2PO5 | # generated using pymatgen
data_Co2PO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38046622
_cell_length_b 5.37981775
_cell_length_c 7.22921208
_cell_angle_alpha 110.23563235
_cell_angle_beta 113.70498007
_cell_angle_gamma 89.80610218
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2PO5
_chemical_formula_sum 'Co4 P2 O10'
_cell_volume 177.51905862
_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 0.00000000 0.00000000 0.50000000 1
Co Co1 1 0.50000000 0.00000000 0.50000000 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.00000000 0.50000000 0.00000000 1
P P4 1 0.63133600 0.37884100 0.24975900 1
P P5 1 0.36866400 0.62115900 0.75024100 1
O O6 1 0.15542800 0.90322300 0.24930300 1
O O7 1 0.84457200 0.09677700 0.75069700 1
O O8 1 0.82458600 0.31591800 0.13367500 1
O O9 1 0.30132100 0.78330600 0.60042400 1
O O10 1 0.31537400 0.31324600 0.62715900 1
O O11 1 0.32114200 0.29559300 0.09360400 1
O O12 1 0.17541400 0.68408200 0.86632400 1
O O13 1 0.69867900 0.21669300 0.39957600 1
O O14 1 0.68462600 0.68675400 0.37284100 1
O O15 1 0.67885700 0.70440800 0.90639600 1
| # generated using pymatgen
data_Co2PO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59578443
_cell_length_b 7.62153334
_cell_length_c 7.06653976
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.78823931
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2PO5
_chemical_formula_sum 'Co8 P4 O20'
_cell_volume 355.03828661
_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
Co Co0 1 0.75000000 0.75000000 0.00000000 1.0
Co Co1 1 0.00000000 0.00000000 0.00000000 1.0
Co Co2 1 0.00000000 0.00000000 0.50000000 1.0
Co Co3 1 0.25000000 0.75000000 0.50000000 1.0
Co Co4 1 0.25000000 0.25000000 0.00000000 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 0.75000000 0.25000000 0.50000000 1.0
P P8 1 0.00000000 0.38157700 0.25000000 1.0
P P9 1 0.00000000 0.61842300 0.75000000 1.0
P P10 1 0.50000000 0.88157700 0.25000000 1.0
P P11 1 0.50000000 0.11842300 0.75000000 1.0
O O12 1 0.00000000 0.90604200 0.25000000 1.0
O O13 1 0.00000000 0.09395800 0.75000000 1.0
O O14 1 0.18612850 0.50478250 0.36608400 1.0
O O15 1 0.95742750 0.74346950 0.89933500 1.0
O O16 1 0.18612850 0.49521750 0.86608400 1.0
O O17 1 0.95742750 0.25653050 0.39933500 1.0
O O18 1 0.81387150 0.49521750 0.63391600 1.0
O O19 1 0.04257250 0.25653050 0.10066500 1.0
O O20 1 0.81387150 0.50478250 0.13391600 1.0
O O21 1 0.04257250 0.74346950 0.60066500 1.0
O O22 1 0.50000000 0.40604200 0.25000000 1.0
O O23 1 0.50000000 0.59395800 0.75000000 1.0
O O24 1 0.68612850 0.00478250 0.36608400 1.0
O O25 1 0.45742750 0.24346950 0.89933500 1.0
O O26 1 0.68612850 0.99521750 0.86608400 1.0
O O27 1 0.45742750 0.75653050 0.39933500 1.0
O O28 1 0.31387150 0.99521750 0.63391600 1.0
O O29 1 0.54257250 0.75653050 0.10066500 1.0
O O30 1 0.31387150 0.00478250 0.13391600 1.0
O O31 1 0.54257250 0.24346950 0.60066500 1.0
| [
[
-0.363101373852037,
2.4936591739337857,
2.591369935182376
],
[
-1.1301668443357646e-18,
7.761609077805657e-18,
3.5332698782245795
],
[
0,
0,
0
],
[
1.792292253321874,
4.987318347867571,
-2.8286769604232203
],
[
1.4591178475239457,
3.084272374... | [
[
5.036990002051896,
0,
-1.8897541486776253
],
[
-0.726202747704074,
4.987318347867571,
-1.8837998860844076
],
[
0,
0,
7.066539756449159
]
] | [
27,
27,
27,
27,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.950771 | 0.9742 | 0.00861 | 15 | 15 | [
"Co",
"O",
"P"
] |
mp-1206031 | mp-1206031 | Dy2CoGe6 | # generated using pymatgen
data_Dy2CoGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06575300
_cell_length_b 4.00299400
_cell_length_c 10.88791024
_cell_angle_alpha 100.59278441
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2CoGe6
_chemical_formula_sum 'Dy2 Co1 Ge6'
_cell_volume 174.18295259
_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 0.22214400 0.44428700 1
Dy Dy1 1 0.50000000 0.88654000 0.77307900 1
Co Co2 1 0.00000000 0.44521800 0.89043500 1
Ge Ge3 1 0.50000000 0.49988600 0.99977200 1
Ge Ge4 1 0.50000000 0.61711800 0.23423600 1
Ge Ge5 1 0.00000000 0.00097300 0.00194700 1
Ge Ge6 1 0.00000000 0.11882300 0.23764600 1
Ge Ge7 1 0.00000000 0.33884400 0.67768900 1
Ge Ge8 1 0.00000000 0.76345400 0.52690900 1
| # generated using pymatgen
data_Dy2CoGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00299400
_cell_length_b 21.40472800
_cell_length_c 4.06575300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2CoGe6
_chemical_formula_sum 'Dy4 Co2 Ge12'
_cell_volume 348.36590512
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.72214400 0.50000000 1.0
Dy Dy1 1 0.00000000 0.88654000 0.50000000 1.0
Dy Dy2 1 0.00000000 0.22214400 0.50000000 1.0
Dy Dy3 1 0.50000000 0.38654000 0.50000000 1.0
Co Co4 1 0.50000000 0.94521800 0.00000000 1.0
Co Co5 1 0.00000000 0.44521800 0.00000000 1.0
Ge Ge6 1 0.50000000 0.99988650 0.50000000 1.0
Ge Ge7 1 0.00000000 0.61711850 0.50000000 1.0
Ge Ge8 1 0.50000000 0.50097400 0.00000000 1.0
Ge Ge9 1 0.50000000 0.61882350 0.00000000 1.0
Ge Ge10 1 0.50000000 0.83884500 0.00000000 1.0
Ge Ge11 1 0.00000000 0.76345500 0.00000000 1.0
Ge Ge12 1 0.00000000 0.49988650 0.50000000 1.0
Ge Ge13 1 0.50000000 0.11711850 0.50000000 1.0
Ge Ge14 1 0.00000000 0.00097400 0.00000000 1.0
Ge Ge15 1 0.00000000 0.11882350 0.00000000 1.0
Ge Ge16 1 0.00000000 0.33884500 0.00000000 1.0
Ge Ge17 1 0.50000000 0.26345500 0.00000000 1.0
| [
[
3.0606899038953577,
2.0328765,
5.4781596575135625
],
[
0.4464397992635748,
2.0328765,
2.3872047325673402
],
[
2.1829434577388027,
4.065753,
0.7846916537850425
],
[
1.9678370682963466,
2.0328765,
-0.3655317592416636
],
[
1.5065552901607264,
2.... | [
[
3.934777007434998,
0,
-0.7358606293292803
],
[
-2.4895556987868746e-16,
4.065753,
2.4895556987868746e-16
],
[
0,
0,
10.88791024
]
] | [
66,
66,
27,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.474887 | 0 | 0.028592 | 38 | 38 | [
"Co",
"Dy",
"Ge"
] |
mp-1225642 | mp-1225642 | Eu2Al6Si3Au2 | # generated using pymatgen
data_Eu2Al6Si3Au2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.56086181
_cell_length_b 13.56086181
_cell_length_c 13.56086181
_cell_angle_alpha 161.29687231
_cell_angle_beta 161.29687231
_cell_angle_gamma 26.57038573
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2Al6Si3Au2
_chemical_formula_sum 'Eu2 Al6 Si3 Au2'
_cell_volume 256.33293207
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.15183200 0.15183200 0.00000000 1
Eu Eu1 1 0.85137900 0.85137900 0.00000000 1
Al Al2 1 0.05382000 0.55382000 0.50000000 1
Al Al3 1 0.55382000 0.05382000 0.50000000 1
Al Al4 1 0.94410800 0.44410800 0.50000000 1
Al Al5 1 0.44410800 0.94410800 0.50000000 1
Al Al6 1 0.25120400 0.75120400 0.50000000 1
Al Al7 1 0.75120400 0.25120400 0.50000000 1
Si Si8 1 0.39353300 0.39353300 0.00000000 1
Si Si9 1 0.70067000 0.70067000 0.00000000 1
Si Si10 1 0.30172900 0.30172900 0.00000000 1
Au Au11 1 0.99708100 0.99708100 0.00000000 1
Au Au12 1 0.60551100 0.60551100 0.00000000 1
| # generated using pymatgen
data_Eu2Al6Si3Au2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40706000
_cell_length_b 4.40706000
_cell_length_c 26.39589999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2Al6Si3Au2
_chemical_formula_sum 'Eu4 Al12 Si6 Au4'
_cell_volume 512.66586356
_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
Eu Eu0 1 0.00000000 0.00000000 0.15183200 1.0
Eu Eu1 1 0.50000000 0.50000000 0.35137900 1.0
Eu Eu2 1 0.50000000 0.50000000 0.65183200 1.0
Eu Eu3 1 0.00000000 0.00000000 0.85137900 1.0
Al Al4 1 0.00000000 0.50000000 0.05382000 1.0
Al Al5 1 0.50000000 0.00000000 0.05382000 1.0
Al Al6 1 0.50000000 0.00000000 0.44410800 1.0
Al Al7 1 0.00000000 0.50000000 0.44410800 1.0
Al Al8 1 0.00000000 0.50000000 0.25120400 1.0
Al Al9 1 0.50000000 0.00000000 0.25120400 1.0
Al Al10 1 0.50000000 0.00000000 0.55382000 1.0
Al Al11 1 0.00000000 0.50000000 0.55382000 1.0
Al Al12 1 0.00000000 0.50000000 0.94410800 1.0
Al Al13 1 0.50000000 0.00000000 0.94410800 1.0
Al Al14 1 0.50000000 0.00000000 0.75120400 1.0
Al Al15 1 0.00000000 0.50000000 0.75120400 1.0
Si Si16 1 0.00000000 0.00000000 0.39353300 1.0
Si Si17 1 0.50000000 0.50000000 0.20067000 1.0
Si Si18 1 0.00000000 0.00000000 0.30172900 1.0
Si Si19 1 0.50000000 0.50000000 0.89353300 1.0
Si Si20 1 0.00000000 0.00000000 0.70067000 1.0
Si Si21 1 0.50000000 0.50000000 0.80172900 1.0
Au Au22 1 0.50000000 0.50000000 0.49708100 1.0
Au Au23 1 0.50000000 0.50000000 0.10551100 1.0
Au Au24 1 0.00000000 0.00000000 0.99708100 1.0
Au Au25 1 0.00000000 0.00000000 0.60551100 1.0
| [
[
0.6423343918877124,
0.6599970391846134,
3.9004882620574968
],
[
3.6018099757032034,
3.7008510671265413,
8.310639560345182
],
[
0.16872394010915273,
2.407394753683167,
1.0245531813520445
],
[
2.40193356217396,
0.23394963281071113,
1.0245531810794408
],
... | [
[
4.348489641717161,
0,
-0.7161114873581433
],
[
-0.11792960241245329,
4.346890241744912,
-0.7161114868129358
],
[
0,
0,
13.56086181
]
] | [
63,
63,
13,
13,
13,
13,
13,
13,
14,
14,
14,
79,
79
] | [
1,
1,
1
] | -0.447176 | 0 | 0 | 107 | 107 | [
"Al",
"Au",
"Eu",
"Si"
] |
mp-18794 | mp-18794 | Sm2TiMnO6 | # generated using pymatgen
data_Sm2TiMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78272000
_cell_length_b 5.46903800
_cell_length_c 9.58039464
_cell_angle_alpha 55.48547261
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2TiMnO6
_chemical_formula_sum 'Sm4 Ti2 Mn2 O12'
_cell_volume 249.65744317
_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 0.93520600 0.72982100 0.25207200 1
Sm Sm1 1 0.43520600 0.27017900 0.24792800 1
Sm Sm2 1 0.06479400 0.27017900 0.74792800 1
Sm Sm3 1 0.56479400 0.72982100 0.75207200 1
Ti Ti4 1 0.00000000 0.00000000 0.50000000 1
Ti Ti5 1 0.50000000 0.00000000 0.00000000 1
Mn Mn6 1 0.50000000 0.50000000 0.50000000 1
Mn Mn7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.54360000 0.87573000 0.23738700 1
O O9 1 0.04360000 0.12427000 0.26261300 1
O O10 1 0.45640000 0.12427000 0.76261300 1
O O11 1 0.95640000 0.87573000 0.73738700 1
O O12 1 0.81583400 0.65317800 0.55405500 1
O O13 1 0.31583400 0.34682200 0.94594500 1
O O14 1 0.18416600 0.34682200 0.44594500 1
O O15 1 0.68416600 0.65317800 0.05405500 1
O O16 1 0.21085500 0.75616700 0.06321600 1
O O17 1 0.71085500 0.24383300 0.43678400 1
O O18 1 0.78914500 0.24383300 0.93678400 1
O O19 1 0.28914500 0.75616700 0.56321600 1
| # generated using pymatgen
data_Sm2TiMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46903800
_cell_length_b 5.78272000
_cell_length_c 9.58039464
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.51452739
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2TiMnO6
_chemical_formula_sum 'Sm4 Ti2 Mn2 O12'
_cell_volume 249.65744316
_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 0.27017900 0.06479400 0.25207200 1.0
Sm Sm1 1 0.72982100 0.56479400 0.24792800 1.0
Sm Sm2 1 0.72982100 0.93520600 0.74792800 1.0
Sm Sm3 1 0.27017900 0.43520600 0.75207200 1.0
Ti Ti4 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti5 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn6 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.12427000 0.45640000 0.23738700 1.0
O O9 1 0.87573000 0.95640000 0.26261300 1.0
O O10 1 0.87573000 0.54360000 0.76261300 1.0
O O11 1 0.12427000 0.04360000 0.73738700 1.0
O O12 1 0.34682200 0.18416600 0.55405500 1.0
O O13 1 0.65317800 0.68416600 0.94594500 1.0
O O14 1 0.65317800 0.81583400 0.44594500 1.0
O O15 1 0.34682200 0.31583400 0.05405500 1.0
O O16 1 0.24383300 0.78914500 0.06321600 1.0
O O17 1 0.75616700 0.28914500 0.43678400 1.0
O O18 1 0.75616700 0.21085500 0.93678400 1.0
O O19 1 0.24383300 0.71085500 0.56321600 1.0
| [
[
5.3699389645964635,
5.40803444032,
5.931926215495342
],
[
2.833509320394564,
2.5166744403200005,
5.951581433932247
],
[
0.09902655873088764,
0.3746855596800001,
1.9904122174563843
],
[
2.635456202932787,
3.26604555968,
1.9707569990194798
],
[
2.7... | [
[
5.468965523327352,
0,
0.028155818240436385
],
[
-3.540894769182691e-16,
5.78272,
3.540894769182691e-16
],
[
0,
0,
7.89418261471129
]
] | [
62,
62,
62,
62,
22,
22,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.436049 | 1.6987 | 0.018381 | 14 | 14 | [
"Mn",
"O",
"Sm",
"Ti"
] |
mp-1225771 | mp-1225771 | Cu3PdAu4 | # generated using pymatgen
data_Cu3PdAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90296100
_cell_length_b 2.90296100
_cell_length_c 14.68051600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3PdAu4
_chemical_formula_sum 'Cu3 Pd1 Au4'
_cell_volume 123.71538852
_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 0.50000000 0.50000000 0.25362900 1
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
Cu Cu2 1 0.50000000 0.50000000 0.74637100 1
Pd Pd3 1 0.50000000 0.50000000 0.00000000 1
Au Au4 1 0.00000000 0.00000000 0.86522900 1
Au Au5 1 0.00000000 0.00000000 0.13477100 1
Au Au6 1 0.00000000 0.00000000 0.37645200 1
Au Au7 1 0.00000000 0.00000000 0.62354800 1
| # generated using pymatgen
data_Cu3PdAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90296100
_cell_length_b 2.90296100
_cell_length_c 14.68051600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3PdAu4
_chemical_formula_sum 'Cu3 Pd1 Au4'
_cell_volume 123.71538852
_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 0.50000000 0.50000000 0.25362900 1.0
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.50000000 0.74637100 1.0
Pd Pd3 1 0.50000000 0.50000000 0.00000000 1.0
Au Au4 1 0.00000000 0.00000000 0.86522900 1.0
Au Au5 1 0.00000000 0.00000000 0.13477100 1.0
Au Au6 1 0.00000000 0.00000000 0.37645200 1.0
Au Au7 1 0.00000000 0.00000000 0.62354800 1.0
| [
[
1.4514805,
1.4514805,
3.7234045925640005
],
[
1.4514805,
1.4514805,
7.340258
],
[
1.4514805,
1.4514805,
10.957111407436
],
[
1.4514805,
1.4514805,
1.7775509483497999e-16
],
[
0,
0,
12.702008178164
],
[
0,
0,
1.978507821836... | [
[
2.902961,
0,
1.7775509483497999e-16
],
[
-1.7775509483497999e-16,
2.902961,
1.7775509483497999e-16
],
[
0,
0,
14.680516
]
] | [
29,
29,
29,
46,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.068091 | 0 | 0.004505 | 123 | 123 | [
"Au",
"Cu",
"Pd"
] |
mp-1226800 | mp-1226800 | CeCuNi | # generated using pymatgen
data_CeCuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12877400
_cell_length_b 5.04453420
_cell_length_c 5.91483311
_cell_angle_alpha 91.29528855
_cell_angle_beta 110.42730243
_cell_angle_gamma 65.84337348
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCuNi
_chemical_formula_sum 'Ce2 Cu2 Ni2'
_cell_volume 104.28974798
_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 0.75521700 0.68833200 0.19876600 1
Ce Ce1 1 0.24478300 0.31166800 0.80123400 1
Cu Cu2 1 0.59271100 0.23605900 0.42148100 1
Cu Cu3 1 0.40728900 0.76394100 0.57851900 1
Ni Ni4 1 0.02917000 0.12709600 0.18543700 1
Ni Ni5 1 0.97083000 0.87290400 0.81456300 1
| # generated using pymatgen
data_CeCuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.20557040
_cell_length_b 4.12877400
_cell_length_c 6.68840531
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.86538227
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCuNi
_chemical_formula_sum 'Ce4 Cu4 Ni4'
_cell_volume 208.57949608
_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 0.55645100 0.00000000 0.80123400 1.0
Ce Ce1 1 0.44354900 0.00000000 0.19876600 1.0
Ce Ce2 1 0.05645100 0.50000000 0.80123400 1.0
Ce Ce3 1 0.94354900 0.50000000 0.19876600 1.0
Cu Cu4 1 0.67123000 0.50000000 0.57851900 1.0
Cu Cu5 1 0.32877000 0.50000000 0.42148100 1.0
Cu Cu6 1 0.17123000 0.00000000 0.57851900 1.0
Cu Cu7 1 0.82877000 0.00000000 0.42148100 1.0
Ni Ni8 1 0.84373350 0.00000000 0.81456300 1.0
Ni Ni9 1 0.15626650 0.00000000 0.18543700 1.0
Ni Ni10 1 0.34373350 0.50000000 0.81456300 1.0
Ni Ni11 1 0.65626650 0.50000000 0.18543700 1.0
| [
[
3.3291350127863684,
3.136770316985177,
2.8909316757298513
],
[
2.2486980240557655,
1.4202898182187318,
5.791907272792825
],
[
1.0658652585868504,
1.0757350584560996,
3.0529826381992087
],
[
4.511967778255284,
3.4813250767478094,
5.629856310323468
],
... | [
[
3.869139278055606,
0,
1.441019080402249
],
[
1.7086937587865267,
4.557060135203909,
1.3269867587089668
],
[
0,
0,
5.91483310941146
]
] | [
58,
58,
29,
29,
28,
28
] | [
1,
1,
1
] | -0.253518 | 0 | 0.02262 | 12 | 12 | [
"Ce",
"Cu",
"Ni"
] |
mp-15788 | mp-15788 | LiYS2 | # generated using pymatgen
data_LiYS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58499774
_cell_length_b 6.58499774
_cell_length_c 6.58499749
_cell_angle_alpha 34.59085480
_cell_angle_beta 34.59085480
_cell_angle_gamma 34.59085274
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYS2
_chemical_formula_sum 'Li1 Y1 S2'
_cell_volume 82.11357867
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.24971300 0.24971300 0.24971300 1
S S3 1 0.75028700 0.75028700 0.75028700 1
| # generated using pymatgen
data_LiYS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91542208
_cell_length_b 3.91542208
_cell_length_c 18.55446460
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYS2
_chemical_formula_sum 'Li3 Y3 S6'
_cell_volume 246.34073291
_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 0.66666667 0.33333333 0.83333333 1.0
Li Li1 1 0.33333333 0.66666667 0.16666667 1.0
Li Li2 1 1.00000000 1.00000000 0.50000000 1.0
Y Y3 1 0.00000000 0.00000000 0.00000000 1.0
Y Y4 1 0.66666667 0.33333333 0.33333333 1.0
Y Y5 1 0.33333333 0.66666667 0.66666667 1.0
S S6 1 0.33333333 0.66666667 0.91637967 1.0
S S7 1 0.00000000 0.00000000 0.75028700 1.0
S S8 1 0.00000000 0.00000000 0.24971300 1.0
S S9 1 0.66666667 0.33333333 0.08362033 1.0
S S10 1 0.66666667 0.33333333 0.58304633 1.0
S S11 1 0.33333333 0.66666667 0.41695367 1.0
| [
[
2.713173732630976,
1.6678054762175185,
4.456548341481467
],
[
0,
0,
0
],
[
1.355029504592958,
0.8329454177654104,
2.233275689111243
],
[
4.071317960668995,
2.5026655346696267,
6.679820993851688
]
] | [
[
3.738384567104093,
0,
1.1640495964814652
],
[
1.6879628981578596,
3.335610952435037,
1.1640495964814652
],
[
0,
0,
6.58499749
]
] | [
3,
39,
16,
16
] | [
1,
1,
1
] | -2.10091 | 2.0688 | 0 | 166 | 166 | [
"Li",
"Y",
"S"
] |
mp-8872 | mp-8872 | RbNa2BO3 | # generated using pymatgen
data_RbNa2BO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63031900
_cell_length_b 5.74036600
_cell_length_c 6.19913600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNa2BO3
_chemical_formula_sum 'Rb2 Na4 B2 O6'
_cell_volume 200.35664433
_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 0.89368300 0.50000000 0.50000000 1
Rb Rb1 1 0.10631700 0.00000000 0.00000000 1
Na Na2 1 0.36486100 0.50000000 0.76900000 1
Na Na3 1 0.36486100 0.50000000 0.23100000 1
Na Na4 1 0.63513900 0.00000000 0.73100000 1
Na Na5 1 0.63513900 0.00000000 0.26900000 1
B B6 1 0.78659700 0.50000000 0.00000000 1
B B7 1 0.21340300 0.00000000 0.50000000 1
O O8 1 0.65600400 0.29063400 0.00000000 1
O O9 1 0.34399600 0.20936600 0.50000000 1
O O10 1 0.03364500 0.50000000 0.00000000 1
O O11 1 0.96635500 0.00000000 0.50000000 1
O O12 1 0.34399600 0.79063400 0.50000000 1
O O13 1 0.65600400 0.70936600 0.00000000 1
| # generated using pymatgen
data_RbNa2BO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63031900
_cell_length_b 5.74036600
_cell_length_c 6.19913600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNa2BO3
_chemical_formula_sum 'Rb2 Na4 B2 O6'
_cell_volume 200.35664433
_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 0.89368300 0.50000000 0.50000000 1.0
Rb Rb1 1 0.10631700 0.00000000 0.00000000 1.0
Na Na2 1 0.36486100 0.50000000 0.76900000 1.0
Na Na3 1 0.36486100 0.50000000 0.23100000 1.0
Na Na4 1 0.63513900 0.00000000 0.73100000 1.0
Na Na5 1 0.63513900 0.00000000 0.26900000 1.0
B B6 1 0.78659700 0.50000000 0.00000000 1.0
B B7 1 0.21340300 0.00000000 0.50000000 1.0
O O8 1 0.65600400 0.29063400 0.00000000 1.0
O O9 1 0.34399600 0.20936600 0.50000000 1.0
O O10 1 0.03364500 0.50000000 0.00000000 1.0
O O11 1 0.96635500 0.00000000 0.50000000 1.0
O O12 1 0.34399600 0.79063400 0.50000000 1.0
O O13 1 0.65600400 0.70936600 0.00000000 1.0
| [
[
5.0317203748770005,
2.870183,
3.0995680000000005
],
[
0.598598625123,
0,
3.6653594511544416e-17
],
[
2.054283820659,
2.870183,
4.767135584000001
],
[
2.054283820659,
2.870183,
1.4320004160000004
],
[
3.576035179341,
0,
4.531568416
],
... | [
[
5.630319,
0,
3.4475760707642636e-16
],
[
-3.5149604239171475e-16,
5.740366,
3.5149604239171475e-16
],
[
0,
0,
6.199136
]
] | [
37,
37,
11,
11,
11,
11,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.251398 | 2.9519 | 0 | 59 | 59 | [
"B",
"Na",
"O",
"Rb"
] |
mp-7331 | mp-7331 | Cs2MgFe(CN)6 | # generated using pymatgen
data_Cs2MgFe(CN)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40688131
_cell_length_b 7.40688131
_cell_length_c 7.40688131
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2MgFe(CN)6
_chemical_formula_sum 'Cs2 Mg1 Fe1 C6 N6'
_cell_volume 287.33673864
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.82026400 0.17973600 0.82026400 1
C C5 1 0.17973600 0.82026400 0.82026400 1
C C6 1 0.17973600 0.82026400 0.17973600 1
C C7 1 0.82026400 0.82026400 0.17973600 1
C C8 1 0.82026400 0.17973600 0.17973600 1
C C9 1 0.17973600 0.17973600 0.82026400 1
N N10 1 0.70755100 0.70755100 0.29244900 1
N N11 1 0.29244900 0.70755100 0.29244900 1
N N12 1 0.29244900 0.70755100 0.70755100 1
N N13 1 0.70755100 0.29244900 0.70755100 1
N N14 1 0.70755100 0.29244900 0.29244900 1
N N15 1 0.29244900 0.29244900 0.70755100 1
| # generated using pymatgen
data_Cs2MgFe(CN)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.47491200
_cell_length_b 10.47491200
_cell_length_c 10.47491200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2MgFe(CN)6
_chemical_formula_sum 'Cs8 Mg4 Fe4 C24 N24'
_cell_volume 1149.34695570
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe12 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe13 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe14 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe15 1 0.50000000 0.50000000 0.00000000 1.0
C C16 1 0.00000000 0.50000000 0.32026400 1.0
C C17 1 0.00000000 0.82026400 0.00000000 1.0
C C18 1 0.00000000 0.50000000 0.67973600 1.0
C C19 1 0.82026400 0.00000000 0.00000000 1.0
C C20 1 0.00000000 0.17973600 0.00000000 1.0
C C21 1 0.67973600 0.50000000 0.00000000 1.0
C C22 1 0.00000000 0.00000000 0.82026400 1.0
C C23 1 0.00000000 0.32026400 0.50000000 1.0
C C24 1 0.00000000 0.00000000 0.17973600 1.0
C C25 1 0.82026400 0.50000000 0.50000000 1.0
C C26 1 0.00000000 0.67973600 0.50000000 1.0
C C27 1 0.67973600 0.00000000 0.50000000 1.0
C C28 1 0.50000000 0.50000000 0.82026400 1.0
C C29 1 0.50000000 0.82026400 0.50000000 1.0
C C30 1 0.50000000 0.50000000 0.17973600 1.0
C C31 1 0.32026400 0.00000000 0.50000000 1.0
C C32 1 0.50000000 0.17973600 0.50000000 1.0
C C33 1 0.17973600 0.50000000 0.50000000 1.0
C C34 1 0.50000000 0.00000000 0.32026400 1.0
C C35 1 0.50000000 0.32026400 0.00000000 1.0
C C36 1 0.50000000 0.00000000 0.67973600 1.0
C C37 1 0.32026400 0.50000000 0.00000000 1.0
C C38 1 0.50000000 0.67973600 0.00000000 1.0
C C39 1 0.17973600 0.00000000 0.00000000 1.0
N N40 1 0.70755100 0.00000000 0.00000000 1.0
N N41 1 0.00000000 0.50000000 0.79244900 1.0
N N42 1 0.00000000 0.70755100 0.00000000 1.0
N N43 1 0.00000000 0.50000000 0.20755100 1.0
N N44 1 0.00000000 0.29244900 0.00000000 1.0
N N45 1 0.79244900 0.50000000 0.00000000 1.0
N N46 1 0.70755100 0.50000000 0.50000000 1.0
N N47 1 0.00000000 0.00000000 0.29244900 1.0
N N48 1 0.00000000 0.20755100 0.50000000 1.0
N N49 1 0.00000000 0.00000000 0.70755100 1.0
N N50 1 0.00000000 0.79244900 0.50000000 1.0
N N51 1 0.79244900 0.00000000 0.50000000 1.0
N N52 1 0.20755100 0.00000000 0.50000000 1.0
N N53 1 0.50000000 0.50000000 0.29244900 1.0
N N54 1 0.50000000 0.70755100 0.50000000 1.0
N N55 1 0.50000000 0.50000000 0.70755100 1.0
N N56 1 0.50000000 0.29244900 0.50000000 1.0
N N57 1 0.29244900 0.50000000 0.50000000 1.0
N N58 1 0.20755100 0.50000000 0.00000000 1.0
N N59 1 0.50000000 0.00000000 0.79244900 1.0
N N60 1 0.50000000 0.20755100 0.00000000 1.0
N N61 1 0.50000000 0.00000000 0.20755100 1.0
N N62 1 0.50000000 0.79244900 0.00000000 1.0
N N63 1 0.29244900 0.00000000 0.00000000 1.0
| [
[
6.414547377276161,
4.535769948714358,
11.110321965
],
[
2.1381824590920537,
1.5119233162381194,
3.7034406550000005
],
[
4.2763649181841075,
3.0238466324762387,
7.406881310000001
],
[
0,
0,
0
],
[
5.645930652341424,
1.0869881966694979,
5.0... | [
[
6.414547377276163,
0,
3.7034406549999996
],
[
2.138182459092053,
6.0476932649524775,
3.703440655000001
],
[
0,
0,
7.40688131
]
] | [
55,
55,
12,
26,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.462786 | 4.2139 | 0 | 225 | 225 | [
"C",
"Cs",
"Fe",
"Mg",
"N"
] |
mp-1285546 | mp-1285546 | Sr2MnMoO6 | # generated using pymatgen
data_Sr2MnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62601657
_cell_length_b 5.62465778
_cell_length_c 8.26534191
_cell_angle_alpha 89.94821250
_cell_angle_beta 90.04487675
_cell_angle_gamma 89.89672844
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MnMoO6
_chemical_formula_sum 'Sr4 Mn2 Mo2 O12'
_cell_volume 261.55132077
_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 0.50022700 0.00051600 0.25465400 1
Sr Sr1 1 0.00015600 0.50025000 0.74523800 1
Sr Sr2 1 0.99975200 0.49977400 0.25475600 1
Sr Sr3 1 0.49961800 0.99962900 0.74532300 1
Mn Mn4 1 0.50013200 0.50008400 0.49998800 1
Mn Mn5 1 0.99995500 0.99990400 0.00015300 1
Mo Mo6 1 0.49988700 0.49994600 0.99999900 1
Mo Mo7 1 0.99998600 0.00003100 0.49997700 1
O O8 1 0.99723800 0.00331400 0.26645000 1
O O9 1 0.49778300 0.50282900 0.76406400 1
O O10 1 0.50233300 0.49692400 0.23575400 1
O O11 1 0.00319100 0.99679600 0.73360200 1
O O12 1 0.20572400 0.31833400 0.99988200 1
O O13 1 0.70907000 0.78260900 0.49996500 1
O O14 1 0.79389200 0.68160200 0.00017500 1
O O15 1 0.29111200 0.21746900 0.50006800 1
O O16 1 0.68183600 0.20540600 0.99853100 1
O O17 1 0.21700100 0.70790800 0.49857700 1
O O18 1 0.31809000 0.79458000 0.00143200 1
O O19 1 0.78301800 0.29209600 0.50141300 1
| # generated using pymatgen
data_Sr2MnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62533717
_cell_length_b 5.62533717
_cell_length_c 8.26534191
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MnMoO6
_chemical_formula_sum 'Sr4 Mn2 Mo2 O12'
_cell_volume 261.55193706
_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 0.00000000 0.50000000 0.25465400 1.0
Sr Sr1 1 0.50000000 0.00000000 0.74534600 1.0
Sr Sr2 1 0.50000000 0.00000000 0.25465400 1.0
Sr Sr3 1 0.00000000 0.50000000 0.74534600 1.0
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo6 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.50000000 0.50000000 0.26645000 1.0
O O9 1 0.00000000 0.00000000 0.76406400 1.0
O O10 1 0.00000000 0.00000000 0.23593600 1.0
O O11 1 0.50000000 0.50000000 0.73355000 1.0
O O12 1 0.70559200 0.81825000 0.00000000 1.0
O O13 1 0.20893800 0.28252500 0.50000000 1.0
O O14 1 0.29440800 0.18175000 0.00000000 1.0
O O15 1 0.79106200 0.71747500 0.50000000 1.0
O O16 1 0.18175000 0.70559200 0.00000000 1.0
O O17 1 0.71747500 0.20893800 0.50000000 1.0
O O18 1 0.81825000 0.29440800 0.00000000 1.0
O O19 1 0.28252500 0.79106200 0.50000000 1.0
| [
[
5.626823095177902,
2.8117257458765357,
6.163418543949037
],
[
2.821064470367284,
5.625128041451175,
2.10382984967199
],
[
2.8136014291787976,
0.001395249413188495,
6.162238480469732
],
[
0.007162860156767495,
2.8151519833468246,
2.102789404238025
],
... | [
[
5.62465548241966,
0,
0.005083915911350856
],
[
0.010144475566246872,
5.6260056983401165,
-0.004406560403550901
],
[
0,
0,
8.26534191
]
] | [
38,
38,
38,
38,
25,
25,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.624558 | 0 | 0.024839 | 83 | 83 | [
"Mn",
"Mo",
"O",
"Sr"
] |
mp-1178026 | mp-1178026 | Li2Co3TeO8 | # generated using pymatgen
data_Li2Co3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97413600
_cell_length_b 6.02594005
_cell_length_c 6.03372097
_cell_angle_alpha 91.70161400
_cell_angle_beta 118.60278938
_cell_angle_gamma 119.02207413
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Co3TeO8
_chemical_formula_sum 'Li2 Co3 Te1 O8'
_cell_volume 156.75032697
_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 0.00000000 0.50000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
Co Co2 1 0.00000000 0.50000000 0.00000000 1
Co Co3 1 0.50000000 0.00000000 0.00000000 1
Co Co4 1 0.50000000 0.50000000 0.00000000 1
Te Te5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.43772900 0.70630800 0.19354800 1
O O7 1 0.01372000 0.77400100 0.77976600 1
O O8 1 0.00880400 0.24739100 0.78974600 1
O O9 1 0.54443600 0.76658600 0.77405600 1
O O10 1 0.45556400 0.23341400 0.22594400 1
O O11 1 0.99119600 0.75260900 0.21025400 1
O O12 1 0.98628000 0.22599900 0.22023400 1
O O13 1 0.56227100 0.29369200 0.80645200 1
| # generated using pymatgen
data_Li2Co3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97413600
_cell_length_b 6.02594005
_cell_length_c 6.03372097
_cell_angle_alpha 91.70161400
_cell_angle_beta 118.60278938
_cell_angle_gamma 119.02207413
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Co3TeO8
_chemical_formula_sum 'Li2 Co3 Te1 O8'
_cell_volume 156.75032705
_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 0.00000000 0.50000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.00000000 0.50000000 0.00000000 1.0
Co Co3 1 0.50000000 0.00000000 0.00000000 1.0
Co Co4 1 0.50000000 0.50000000 0.00000000 1.0
Te Te5 1 0.00000000 0.00000000 0.00000000 1.0
O O6 1 0.43772900 0.70630800 0.19354800 1.0
O O7 1 0.01372000 0.77400100 0.77976600 1.0
O O8 1 0.00880400 0.24739100 0.78974600 1.0
O O9 1 0.54443600 0.76658600 0.77405600 1.0
O O10 1 0.45556400 0.23341400 0.22594400 1.0
O O11 1 0.99119600 0.75260900 0.21025400 1.0
O O12 1 0.98628000 0.22599900 0.22023400 1.0
O O13 1 0.56227100 0.29369200 0.80645200 1.0
| [
[
2.622525235003007,
0,
1.5868476779257334
],
[
0.9088205601660739,
2.476529845358292,
1.4973793369319777
],
[
-1.713704674836933,
2.476529845358292,
-0.08946834099375574
],
[
2.622525235003007,
0,
-1.4300128070742666
],
[
0.9088205601660739,
2... | [
[
5.245050470006014,
0,
-2.860025614148533
],
[
-3.427409349673866,
4.953059690716584,
-0.17893668198751148
],
[
0,
0,
6.03372097
]
] | [
3,
3,
27,
27,
27,
52,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.564881 | 0.0283 | 0.060583 | 2 | 2 | [
"Co",
"Li",
"O",
"Te"
] |
mp-1986 | mp-1986 | ZnO | # generated using pymatgen
data_ZnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27422401
_cell_length_b 3.27422401
_cell_length_c 3.27422401
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn1 O1'
_cell_volume 24.82047957
_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
O O1 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_ZnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63045200
_cell_length_b 4.63045200
_cell_length_c 4.63045200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn4 O4'
_cell_volume 99.28191835
_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
O O4 1 0.75000000 0.75000000 0.25000000 1.0
O O5 1 0.75000000 0.25000000 0.75000000 1.0
O O6 1 0.25000000 0.75000000 0.75000000 1.0
O O7 1 0.25000000 0.25000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
0.9451870567803179,
0.6683481773391167,
1.6371120050000003
]
] | [
[
2.8355611703409545,
0,
1.6371120050000008
],
[
0.9451870567803181,
2.673392709356469,
1.6371120050000005
],
[
0,
0,
3.27422401
]
] | [
30,
8
] | [
1,
1,
1
] | -1.783775 | 0.6311 | 0.007121 | 216 | 216 | [
"Zn",
"O"
] |
mp-409 | mp-409 | NaS | # generated using pymatgen
data_NaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68499037
_cell_length_b 7.68499037
_cell_length_c 5.39098200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000322
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaS
_chemical_formula_sum 'Na6 S6'
_cell_volume 275.73072014
_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
Na Na0 1 0.31046800 0.00000000 0.00000000 1
Na Na1 1 0.68953200 0.68953200 0.00000000 1
Na Na2 1 0.00000000 0.31046800 0.00000000 1
Na Na3 1 0.64401400 0.00000000 0.50000000 1
Na Na4 1 0.35598600 0.35598600 0.50000000 1
Na Na5 1 0.00000000 0.64401400 0.50000000 1
S S6 1 0.00000000 0.00000000 0.30177100 1
S S7 1 0.00000000 0.00000000 0.69822900 1
S S8 1 0.33333300 0.66666700 0.19975700 1
S S9 1 0.33333300 0.66666700 0.80024300 1
S S10 1 0.66666700 0.33333300 0.80024300 1
S S11 1 0.66666700 0.33333300 0.19975700 1
| # generated using pymatgen
data_NaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68499037
_cell_length_b 7.68499037
_cell_length_c 5.39098200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaS
_chemical_formula_sum 'Na6 S6'
_cell_volume 275.73072878
_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
Na Na0 1 0.31046800 0.00000000 0.00000000 1.0
Na Na1 1 0.68953200 0.68953200 0.00000000 1.0
Na Na2 1 0.00000000 0.31046800 0.00000000 1.0
Na Na3 1 0.64401400 0.00000000 0.50000000 1.0
Na Na4 1 0.35598600 0.35598600 0.50000000 1.0
Na Na5 1 0.00000000 0.64401400 0.50000000 1.0
S S6 1 0.00000000 0.00000000 0.30177100 1.0
S S7 1 0.00000000 0.00000000 0.69822900 1.0
S S8 1 0.33333333 0.66666667 0.19975700 1.0
S S9 1 0.33333333 0.66666667 0.80024300 1.0
S S10 1 0.66666667 0.33333333 0.80024300 1.0
S S11 1 0.66666667 0.33333333 0.19975700 1.0
| [
[
1.7569718990102851e-15,
4.589108978252681,
2.649523647809521
],
[
7.910924388453694e-16,
2.0662876940593815,
-1.1929716789720324
],
[
8.988658153835769e-32,
1.9254858243641954e-16,
2.3859435901931607
],
[
2.6954910000000005,
2.3692280397896823,
1.3678746... | [
[
5.390982,
0,
3.3010244252804986e-16
],
[
2.5480643378556546e-15,
6.6553966723120634,
-3.8424948109693515
],
[
0,
0,
7.68499037
]
] | [
11,
11,
11,
11,
11,
11,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.076172 | 1.204 | 0.00221 | 189 | 189 | [
"Na",
"S"
] |
mp-1218439 | mp-1218439 | Sr4TlCu2BiO10 | # generated using pymatgen
data_Sr4TlCu2BiO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.86869807
_cell_length_b 9.86869807
_cell_length_c 9.86869807
_cell_angle_alpha 148.91466421
_cell_angle_beta 148.91466421
_cell_angle_gamma 44.53693123
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4TlCu2BiO10
_chemical_formula_sum 'Sr4 Tl1 Cu2 Bi1 O10'
_cell_volume 255.44911831
_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 0.35202700 0.85202700 0.50000000 1
Sr Sr1 1 0.85202700 0.35202700 0.50000000 1
Sr Sr2 1 0.14797300 0.64797300 0.50000000 1
Sr Sr3 1 0.64797300 0.14797300 0.50000000 1
Tl Tl4 1 0.50000000 0.50000000 0.00000000 1
Cu Cu5 1 0.75285500 0.75285500 0.00000000 1
Cu Cu6 1 0.24714500 0.24714500 0.00000000 1
Bi Bi7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.00000000 0.00000000 0.50000000 1
O O9 1 0.50000000 0.50000000 0.50000000 1
O O10 1 0.00000000 0.50000000 0.00000000 1
O O11 1 0.50000000 0.00000000 0.00000000 1
O O12 1 0.87959300 0.87959300 0.00000000 1
O O13 1 0.38594800 0.38594800 0.00000000 1
O O14 1 0.61405200 0.61405200 0.00000000 1
O O15 1 0.12040700 0.12040700 0.00000000 1
O O16 1 0.00000000 0.50000000 0.50000000 1
O O17 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_Sr4TlCu2BiO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28875200
_cell_length_b 5.28875200
_cell_length_c 18.26535001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4TlCu2BiO10
_chemical_formula_sum 'Sr8 Tl2 Cu4 Bi2 O20'
_cell_volume 510.89823716
_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 0.00000000 0.50000000 0.64797300 1.0
Sr Sr1 1 0.50000000 0.00000000 0.64797300 1.0
Sr Sr2 1 0.00000000 0.50000000 0.85202700 1.0
Sr Sr3 1 0.50000000 0.00000000 0.85202700 1.0
Sr Sr4 1 0.50000000 0.00000000 0.14797300 1.0
Sr Sr5 1 0.00000000 0.50000000 0.14797300 1.0
Sr Sr6 1 0.50000000 0.00000000 0.35202700 1.0
Sr Sr7 1 0.00000000 0.50000000 0.35202700 1.0
Tl Tl8 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.74714500 1.0
Cu Cu11 1 0.00000000 0.00000000 0.75285500 1.0
Cu Cu12 1 0.00000000 0.00000000 0.24714500 1.0
Cu Cu13 1 0.50000000 0.50000000 0.25285500 1.0
Bi Bi14 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.75000000 0.75000000 0.75000000 1.0
O O17 1 0.25000000 0.25000000 0.75000000 1.0
O O18 1 0.75000000 0.25000000 0.75000000 1.0
O O19 1 0.25000000 0.75000000 0.75000000 1.0
O O20 1 0.50000000 0.50000000 0.62040700 1.0
O O21 1 0.00000000 0.00000000 0.61405200 1.0
O O22 1 0.50000000 0.50000000 0.88594800 1.0
O O23 1 0.00000000 0.00000000 0.87959300 1.0
O O24 1 0.00000000 0.50000000 0.00000000 1.0
O O25 1 0.50000000 0.00000000 0.00000000 1.0
O O26 1 0.25000000 0.25000000 0.25000000 1.0
O O27 1 0.75000000 0.75000000 0.25000000 1.0
O O28 1 0.25000000 0.75000000 0.25000000 1.0
O O29 1 0.75000000 0.25000000 0.25000000 1.0
O O30 1 0.00000000 0.00000000 0.12040700 1.0
O O31 1 0.50000000 0.50000000 0.11405200 1.0
O O32 1 0.00000000 0.00000000 0.38594800 1.0
O O33 1 0.50000000 0.50000000 0.37959300 1.0
O O34 1 0.50000000 0.00000000 0.50000000 1.0
O O35 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
1.4578756286166654,
4.328366289375835,
5.241768370014268
],
[
4.20262384653024,
1.7883257217788955,
5.241768369744996
],
[
0.4985768264851776,
3.291755413414983,
1.7926249579491813
],
[
3.2433250443987522,
0.7517148458180443,
1.7926249576799087
],
[
... | [
[
5.0953485544212835,
0,
-1.4171523714221843
],
[
-0.394147881405866,
5.080081135193879,
-1.4171523708836393
],
[
0,
0,
9.86869807
]
] | [
38,
38,
38,
38,
81,
29,
29,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.058492 | 0 | 0.033501 | 139 | 139 | [
"Bi",
"Cu",
"O",
"Sr",
"Tl"
] |
mp-2288 | mp-2288 | PuSe | # generated using pymatgen
data_PuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15996435
_cell_length_b 4.15996435
_cell_length_c 4.15996435
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuSe
_chemical_formula_sum 'Pu1 Se1'
_cell_volume 50.90422479
_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 0.00000000 0.00000000 0.00000000 1
Se Se1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_PuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88307800
_cell_length_b 5.88307800
_cell_length_c 5.88307800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuSe
_chemical_formula_sum 'Pu4 Se4'
_cell_volume 203.61689945
_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
Pu Pu0 1 0.00000000 0.00000000 0.00000000 1.0
Pu Pu1 1 0.00000000 0.50000000 0.50000000 1.0
Pu Pu2 1 0.50000000 0.00000000 0.50000000 1.0
Pu Pu3 1 0.50000000 0.50000000 0.00000000 1.0
Se Se4 1 0.00000000 0.50000000 0.00000000 1.0
Se Se5 1 0.00000000 0.00000000 0.50000000 1.0
Se Se6 1 0.50000000 0.50000000 0.50000000 1.0
Se Se7 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.401756537291747,
1.6982983342781146,
4.159964350000001
]
] | [
[
3.60263480593762,
0,
2.0799821750000005
],
[
1.200878268645872,
3.396596668556229,
2.079982175000001
],
[
0,
0,
4.159964349999999
]
] | [
94,
34
] | [
1,
1,
1
] | -1.796451 | 0 | 0 | 225 | 225 | [
"Pu",
"Se"
] |
mp-1187701 | mp-1187701 | Y2AgHg | # generated using pymatgen
data_Y2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21743830
_cell_length_b 5.21743830
_cell_length_c 5.21743830
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2AgHg
_chemical_formula_sum 'Y2 Ag1 Hg1'
_cell_volume 100.42849791
_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 0.75000000 0.75000000 0.75000000 1
Y Y1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Y2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37857200
_cell_length_b 7.37857200
_cell_length_c 7.37857200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2AgHg
_chemical_formula_sum 'Y8 Ag4 Hg4'
_cell_volume 401.71399242
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.75000000 0.25000000 0.25000000 1.0
Y Y1 1 0.75000000 0.25000000 0.75000000 1.0
Y Y2 1 0.75000000 0.75000000 0.75000000 1.0
Y Y3 1 0.75000000 0.75000000 0.25000000 1.0
Y Y4 1 0.25000000 0.25000000 0.75000000 1.0
Y Y5 1 0.25000000 0.25000000 0.25000000 1.0
Y Y6 1 0.25000000 0.75000000 0.25000000 1.0
Y Y7 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
1.506144703492632,
1.0650051332878427,
2.60871915
],
[
4.518434110477895,
3.195015399863527,
7.82615745
],
[
3.0122894069852637,
2.1300102665756846,
5.2174382999999995
],
[
0,
0,
0
]
] | [
[
4.518434110477896,
0,
2.6087191499999998
],
[
1.5061447034926312,
4.260020533151369,
2.6087191499999998
],
[
0,
0,
5.2174383
]
] | [
39,
39,
47,
80
] | [
1,
1,
1
] | -0.426696 | 0 | 0 | 225 | 225 | [
"Ag",
"Hg",
"Y"
] |
mp-1099096 | mp-1099096 | CeMg14Cd | # generated using pymatgen
data_CeMg14Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47592739
_cell_length_b 6.47592739
_cell_length_c 10.30142900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.22409289
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg14Cd
_chemical_formula_sum 'Ce1 Mg14 Cd1'
_cell_volume 373.29049082
_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 0.83271700 0.16728300 0.50000000 1
Mg Mg1 1 0.83334800 0.16665200 0.00000000 1
Mg Mg2 1 0.33345100 0.66654900 0.00000000 1
Mg Mg3 1 0.33681400 0.17333400 0.50000000 1
Mg Mg4 1 0.33341000 0.16694700 0.00000000 1
Mg Mg5 1 0.82666600 0.66318600 0.50000000 1
Mg Mg6 1 0.83305300 0.66659000 0.00000000 1
Mg Mg7 1 0.16918400 0.33436300 0.24661600 1
Mg Mg8 1 0.16918400 0.33436300 0.75338400 1
Mg Mg9 1 0.66563700 0.83081600 0.24661600 1
Mg Mg10 1 0.66563700 0.83081600 0.75338400 1
Mg Mg11 1 0.66550800 0.33449200 0.24594300 1
Mg Mg12 1 0.66550800 0.33449200 0.75405700 1
Mg Mg13 1 0.16672000 0.83328000 0.25335600 1
Mg Mg14 1 0.16672000 0.83328000 0.74664400 1
Cd Cd15 1 0.33645300 0.66354700 0.50000000 1
| # generated using pymatgen
data_CeMg14Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45398000
_cell_length_b 11.22927800
_cell_length_c 10.30142900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg14Cd
_chemical_formula_sum 'Ce2 Mg28 Cd2'
_cell_volume 746.58098167
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.16728300 0.50000000 1.0
Ce Ce1 1 0.50000000 0.66728300 0.50000000 1.0
Mg Mg2 1 0.00000000 0.16665200 0.00000000 1.0
Mg Mg3 1 0.50000000 0.16654900 0.00000000 1.0
Mg Mg4 1 0.24492600 0.41826000 0.50000000 1.0
Mg Mg5 1 0.24982150 0.41676850 0.00000000 1.0
Mg Mg6 1 0.75507400 0.41826000 0.50000000 1.0
Mg Mg7 1 0.75017850 0.41676850 0.00000000 1.0
Mg Mg8 1 0.74822650 0.08258950 0.75338400 1.0
Mg Mg9 1 0.74822650 0.08258950 0.24661600 1.0
Mg Mg10 1 0.25177350 0.08258950 0.75338400 1.0
Mg Mg11 1 0.25177350 0.08258950 0.24661600 1.0
Mg Mg12 1 0.00000000 0.33449200 0.75405700 1.0
Mg Mg13 1 0.00000000 0.33449200 0.24594300 1.0
Mg Mg14 1 0.50000000 0.33328000 0.74664400 1.0
Mg Mg15 1 0.50000000 0.33328000 0.25335600 1.0
Mg Mg16 1 0.50000000 0.66665200 0.00000000 1.0
Mg Mg17 1 0.00000000 0.66654900 0.00000000 1.0
Mg Mg18 1 0.74492600 0.91826000 0.50000000 1.0
Mg Mg19 1 0.74982150 0.91676850 0.00000000 1.0
Mg Mg20 1 0.25507400 0.91826000 0.50000000 1.0
Mg Mg21 1 0.25017850 0.91676850 0.00000000 1.0
Mg Mg22 1 0.24822650 0.58258950 0.75338400 1.0
Mg Mg23 1 0.24822650 0.58258950 0.24661600 1.0
Mg Mg24 1 0.75177350 0.58258950 0.75338400 1.0
Mg Mg25 1 0.75177350 0.58258950 0.24661600 1.0
Mg Mg26 1 0.50000000 0.83449200 0.75405700 1.0
Mg Mg27 1 0.50000000 0.83449200 0.24594300 1.0
Mg Mg28 1 0.00000000 0.83328000 0.74664400 1.0
Mg Mg29 1 0.00000000 0.83328000 0.25335600 1.0
Cd Cd30 1 0.50000000 0.16354700 0.50000000 1.0
Cd Cd31 1 0.00000000 0.66354700 0.50000000 1.0
| [
[
-5.9610640319053e-16,
1.8784673116368067,
5.1507145
],
[
-9.549878709549676e-16,
1.8713816372189471,
10.301429
],
[
3.226990000213749,
1.8702250215849703,
10.301429000000002
],
[
1.5807475055847036,
4.696757816187006,
5.150714500000002
],
[
1.612... | [
[
6.453980000427498,
0,
1.8282637368532054e-15
],
[
-3.2269900002137506,
5.614638999888832,
3.9653618748370867e-16
],
[
0,
0,
10.301429
]
] | [
58,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
48
] | [
1,
1,
1
] | 0.022818 | 0 | 0.074852 | 38 | 38 | [
"Cd",
"Ce",
"Mg"
] |
mp-29842 | mp-29842 | CsReF8 | # generated using pymatgen
data_CsReF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01049100
_cell_length_b 8.01049100
_cell_length_c 5.31948700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsReF8
_chemical_formula_sum 'Cs2 Re2 F16'
_cell_volume 341.34066128
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.50000000 1
Cs Cs1 1 0.50000000 0.50000000 0.50000000 1
Re Re2 1 0.00000000 0.50000000 0.10750800 1
Re Re3 1 0.50000000 0.00000000 0.89249200 1
F F4 1 0.70299900 0.00000000 0.08578900 1
F F5 1 0.29700100 0.00000000 0.08578900 1
F F6 1 0.50000000 0.20299900 0.08578900 1
F F7 1 0.50000000 0.79700100 0.08578900 1
F F8 1 0.85691100 0.35691100 0.30729300 1
F F9 1 0.85691100 0.64308900 0.30729300 1
F F10 1 0.14308900 0.35691100 0.30729300 1
F F11 1 0.14308900 0.64308900 0.30729300 1
F F12 1 0.64308900 0.85691100 0.69270700 1
F F13 1 0.35691100 0.14308900 0.69270700 1
F F14 1 0.35691100 0.85691100 0.69270700 1
F F15 1 0.64308900 0.14308900 0.69270700 1
F F16 1 0.00000000 0.29700100 0.91421100 1
F F17 1 0.79700100 0.50000000 0.91421100 1
F F18 1 0.20299900 0.50000000 0.91421100 1
F F19 1 0.00000000 0.70299900 0.91421100 1
| # generated using pymatgen
data_CsReF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01049100
_cell_length_b 8.01049100
_cell_length_c 5.31948700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsReF8
_chemical_formula_sum 'Cs2 Re2 F16'
_cell_volume 341.34066128
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs1 1 0.50000000 0.50000000 0.50000000 1.0
Re Re2 1 0.50000000 0.00000000 0.10750800 1.0
Re Re3 1 0.00000000 0.50000000 0.89249200 1.0
F F4 1 0.00000000 0.70299900 0.08578900 1.0
F F5 1 0.00000000 0.29700100 0.08578900 1.0
F F6 1 0.20299900 0.50000000 0.08578900 1.0
F F7 1 0.79700100 0.50000000 0.08578900 1.0
F F8 1 0.35691100 0.85691100 0.30729300 1.0
F F9 1 0.64308900 0.85691100 0.30729300 1.0
F F10 1 0.35691100 0.14308900 0.30729300 1.0
F F11 1 0.64308900 0.14308900 0.30729300 1.0
F F12 1 0.85691100 0.64308900 0.69270700 1.0
F F13 1 0.14308900 0.35691100 0.69270700 1.0
F F14 1 0.85691100 0.35691100 0.69270700 1.0
F F15 1 0.14308900 0.64308900 0.69270700 1.0
F F16 1 0.29700100 0.00000000 0.91421100 1.0
F F17 1 0.50000000 0.79700100 0.91421100 1.0
F F18 1 0.50000000 0.20299900 0.91421100 1.0
F F19 1 0.70299900 0.00000000 0.91421100 1.0
| [
[
2.6597435,
0,
1.628623181913989e-16
],
[
2.6597434999999994,
4.0052455,
4.0052455
],
[
0.5718874083959996,
8.010491,
4.005245500000001
],
[
4.747599591604,
4.0052455,
5.359571862432729e-16
],
[
0.45635347024299966,
5.631367162509,
3.72765... | [
[
5.319487,
0,
3.257246363827978e-16
],
[
-4.90501108137434e-16,
8.010491,
4.90501108137434e-16
],
[
0,
0,
8.010491
]
] | [
55,
55,
75,
75,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.596169 | 1.7183 | 0 | 129 | 129 | [
"Cs",
"F",
"Re"
] |
mp-759883 | mp-759883 | BiOF | # generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20520814
_cell_length_b 7.20520814
_cell_length_c 7.20520863
_cell_angle_alpha 32.24177371
_cell_angle_beta 32.24177371
_cell_angle_gamma 32.24176933
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiOF
_chemical_formula_sum 'Bi2 O2 F2'
_cell_volume 94.62752155
_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
Bi Bi0 1 0.76093600 0.76093600 0.76093600 1
Bi Bi1 1 0.23906400 0.23906400 0.23906400 1
O O2 1 0.12805700 0.12805700 0.12805700 1
O O3 1 0.87194300 0.87194300 0.87194300 1
F F4 1 0.37757500 0.37757500 0.37757500 1
F F5 1 0.62242500 0.62242500 0.62242500 1
| # generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00126633
_cell_length_b 4.00126633
_cell_length_c 20.47449244
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiOF
_chemical_formula_sum 'Bi6 O6 F6'
_cell_volume 283.88254889
_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
Bi Bi0 1 0.00000000 0.00000000 0.76093600 1.0
Bi Bi1 1 0.33333333 0.66666667 0.90573067 1.0
Bi Bi2 1 0.66666667 0.33333333 0.09426933 1.0
Bi Bi3 1 0.00000000 0.00000000 0.23906400 1.0
Bi Bi4 1 0.33333333 0.66666667 0.42760267 1.0
Bi Bi5 1 0.66666667 0.33333333 0.57239733 1.0
O O6 1 0.33333333 0.66666667 0.79472367 1.0
O O7 1 0.00000000 0.00000000 0.87194300 1.0
O O8 1 0.00000000 0.00000000 0.12805700 1.0
O O9 1 0.66666667 0.33333333 0.20527633 1.0
O O10 1 0.66666667 0.33333333 0.46139033 1.0
O O11 1 0.33333333 0.66666667 0.53860967 1.0
F F12 1 0.66666667 0.33333333 0.71090833 1.0
F F13 1 0.66666667 0.33333333 0.95575833 1.0
F F14 1 0.33333333 0.66666667 0.04424167 1.0
F F15 1 0.33333333 0.66666667 0.28909167 1.0
F F16 1 0.00000000 0.00000000 0.37757500 1.0
F F17 1 0.00000000 0.00000000 0.62242500 1.0
| [
[
4.265301778739801,
2.599822577126744,
6.85833556543913
],
[
1.340033990286505,
0.8167887766884839,
2.568896437974888
],
[
0.7178024825742019,
0.4375210001355168,
4.721722072533548
],
[
4.887533286452105,
2.979090353679712,
4.705509930880466
],
[
... | [
[
3.8439287138396065,
0,
1.1110116867070083
],
[
1.7614070551867003,
3.4166113538152283,
1.1110116867070083
],
[
0,
0,
7.20520863
]
] | [
83,
83,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.206564 | 3.0267 | 0.009391 | 166 | 166 | [
"Bi",
"F",
"O"
] |
mp-1106120 | mp-1106120 | Sr5Tl3 | # generated using pymatgen
data_Sr5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99173500
_cell_length_b 10.14726610
_cell_length_c 8.99173500
_cell_angle_alpha 116.29941251
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.29941251
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr5Tl3
_chemical_formula_sum 'Sr10 Tl6'
_cell_volume 639.39705009
_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 0.00000000 0.50000000 1
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1
Sr Sr2 1 0.02480800 0.70868800 0.18388000 1
Sr Sr3 1 0.68388000 0.70868800 0.52480800 1
Sr Sr4 1 0.18388000 0.70868800 0.68388000 1
Sr Sr5 1 0.52480800 0.70868800 0.02480800 1
Sr Sr6 1 0.97519200 0.29131200 0.81612000 1
Sr Sr7 1 0.31612000 0.29131200 0.47519200 1
Sr Sr8 1 0.81612000 0.29131200 0.31612000 1
Sr Sr9 1 0.47519200 0.29131200 0.97519200 1
Tl Tl10 1 0.25000000 0.50000000 0.25000000 1
Tl Tl11 1 0.75000000 0.50000000 0.75000000 1
Tl Tl12 1 0.37668700 0.00000000 0.12331300 1
Tl Tl13 1 0.62331300 0.00000000 0.87668700 1
Tl Tl14 1 0.12331300 0.00000000 0.62331300 1
Tl Tl15 1 0.87668700 0.00000000 0.37668700 1
| # generated using pymatgen
data_Sr5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99173500
_cell_length_b 8.99173500
_cell_length_c 15.81661799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr5Tl3
_chemical_formula_sum 'Sr20 Tl12'
_cell_volume 1278.79409968
_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 0.50000000 0.00000000 1.0
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr2 1 0.17046400 0.32953600 0.14565600 1.0
Sr Sr3 1 0.82953600 0.67046400 0.14565600 1.0
Sr Sr4 1 0.32953600 0.82953600 0.14565600 1.0
Sr Sr5 1 0.67046400 0.17046400 0.14565600 1.0
Sr Sr6 1 0.32953600 0.17046400 0.35434400 1.0
Sr Sr7 1 0.67046400 0.82953600 0.35434400 1.0
Sr Sr8 1 0.17046400 0.67046400 0.35434400 1.0
Sr Sr9 1 0.82953600 0.32953600 0.35434400 1.0
Sr Sr10 1 0.00000000 0.00000000 0.50000000 1.0
Sr Sr11 1 0.50000000 0.50000000 0.50000000 1.0
Sr Sr12 1 0.67046400 0.82953600 0.64565600 1.0
Sr Sr13 1 0.32953600 0.17046400 0.64565600 1.0
Sr Sr14 1 0.82953600 0.32953600 0.64565600 1.0
Sr Sr15 1 0.17046400 0.67046400 0.64565600 1.0
Sr Sr16 1 0.82953600 0.67046400 0.85434400 1.0
Sr Sr17 1 0.17046400 0.32953600 0.85434400 1.0
Sr Sr18 1 0.67046400 0.17046400 0.85434400 1.0
Sr Sr19 1 0.32953600 0.82953600 0.85434400 1.0
Tl Tl20 1 0.50000000 0.50000000 0.25000000 1.0
Tl Tl21 1 0.00000000 0.00000000 0.25000000 1.0
Tl Tl22 1 0.37668700 0.12331300 0.00000000 1.0
Tl Tl23 1 0.62331300 0.87668700 0.00000000 1.0
Tl Tl24 1 0.12331300 0.62331300 0.00000000 1.0
Tl Tl25 1 0.87668700 0.37668700 0.00000000 1.0
Tl Tl26 1 0.00000000 0.00000000 0.75000000 1.0
Tl Tl27 1 0.50000000 0.50000000 0.75000000 1.0
Tl Tl28 1 0.87668700 0.62331300 0.50000000 1.0
Tl Tl29 1 0.12331300 0.37668700 0.50000000 1.0
Tl Tl30 1 0.62331300 0.12331300 0.50000000 1.0
Tl Tl31 1 0.37668700 0.87668700 0.50000000 1.0
| [
[
3.046048004810017,
3.9084284225934125,
-3.9838960795895995
],
[
0,
0,
0
],
[
6.254162260845999,
6.379493208493871,
-4.180380471998605
],
[
1.6126344215284674,
3.7145078379780165,
-0.19648439240900523
],
[
5.956338022032671,
2.4710647859004577... | [
[
8.061009262943172,
0,
-3.9838960795895995
],
[
-1.9689132533231368,
7.816856845186825,
-3.9838960795895995
],
[
0,
0,
10.1472661
]
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.321476 | 0 | 0.001376 | 140 | 140 | [
"Sr",
"Tl"
] |
mp-10749 | mp-10749 | SrCuSb | # generated using pymatgen
data_SrCuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54122456
_cell_length_b 4.54122456
_cell_length_c 8.87888900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000822
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCuSb
_chemical_formula_sum 'Sr2 Cu2 Sb2'
_cell_volume 158.57516762
_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 0.00000000 0.00000000 0.00000000 1
Sr Sr1 1 0.00000000 0.00000000 0.50000000 1
Cu Cu2 1 0.33333300 0.66666700 0.75000000 1
Cu Cu3 1 0.66666700 0.33333300 0.25000000 1
Sb Sb4 1 0.33333300 0.66666700 0.25000000 1
Sb Sb5 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_SrCuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54122456
_cell_length_b 4.54122456
_cell_length_c 8.87888900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCuSb
_chemical_formula_sum 'Sr2 Cu2 Sb2'
_cell_volume 158.57518045
_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 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu2 1 0.33333333 0.66666667 0.75000000 1.0
Cu Cu3 1 0.66666667 0.33333333 0.25000000 1.0
Sb Sb4 1 0.33333333 0.66666667 0.25000000 1.0
Sb Sb5 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
0,
0,
0
],
[
0,
0,
4.4394445
],
[
2.270611997887189,
1.310938665375901,
2.2197222500000007
],
[
-9.382516981658206e-16,
2.621877330751803,
6.65916675
],
[
2.270611997887189,
1.310938665375901,
6.659166750000001
],
[
-9.38251698165... | [
[
4.541223995774378,
0,
1.2864240595496061e-15
],
[
-2.27061199788719,
3.932815996127703,
2.7806980608066734e-16
],
[
0,
0,
8.878889
]
] | [
38,
38,
29,
29,
51,
51
] | [
1,
1,
1
] | -0.766315 | 0 | 0 | 194 | 194 | [
"Sr",
"Cu",
"Sb"
] |
mp-1186605 | mp-1186605 | PmLu3 | # generated using pymatgen
data_PmLu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14616351
_cell_length_b 7.14616351
_cell_length_c 5.61392400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999548
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmLu3
_chemical_formula_sum 'Pm2 Lu6'
_cell_volume 248.28076716
_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
Pm Pm0 1 0.66666700 0.33333300 0.25000000 1
Pm Pm1 1 0.33333300 0.66666700 0.75000000 1
Lu Lu2 1 0.83564400 0.16435600 0.75000000 1
Lu Lu3 1 0.32871200 0.16435600 0.75000000 1
Lu Lu4 1 0.83564400 0.67128800 0.75000000 1
Lu Lu5 1 0.16435600 0.83564400 0.25000000 1
Lu Lu6 1 0.67128800 0.83564400 0.25000000 1
Lu Lu7 1 0.16435600 0.32871200 0.25000000 1
| # generated using pymatgen
data_PmLu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14616351
_cell_length_b 7.14616351
_cell_length_c 5.61392400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmLu3
_chemical_formula_sum 'Pm2 Lu6'
_cell_volume 248.28075572
_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
Pm Pm0 1 0.66666667 0.33333333 0.25000000 1.0
Pm Pm1 1 0.33333333 0.66666667 0.75000000 1.0
Lu Lu2 1 0.83564400 0.16435600 0.75000000 1.0
Lu Lu3 1 0.32871200 0.16435600 0.75000000 1.0
Lu Lu4 1 0.83564400 0.67128800 0.75000000 1.0
Lu Lu5 1 0.16435600 0.83564400 0.25000000 1.0
Lu Lu6 1 0.67128800 0.83564400 0.25000000 1.0
Lu Lu7 1 0.16435600 0.32871200 0.25000000 1.0
| [
[
4.210443000000001,
2.0629198070445933,
3.5730815922585677
],
[
1.4034810000000015,
4.125839614089187,
-3.254828669656661e-7
],
[
1.4034810000000004,
1.0171597434198636,
1.761772194531747
],
[
1.4034810000000022,
4.154439934294052,
3.573081427260886
],
... | [
[
5.613924,
0,
3.4375370286282527e-16
],
[
2.3694090604942053e-15,
6.188759421133779,
-3.5730822432242997
],
[
0,
0,
7.14616351
]
] | [
61,
61,
71,
71,
71,
71,
71,
71
] | [
1,
1,
1
] | 0.006741 | 0 | 0.006741 | 194 | 194 | [
"Lu",
"Pm"
] |
mp-1208303 | mp-1208303 | TbCdPd | # generated using pymatgen
data_TbCdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66560777
_cell_length_b 7.66560777
_cell_length_c 3.92217600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999803
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCdPd
_chemical_formula_sum 'Tb3 Cd3 Pd3'
_cell_volume 199.59557364
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.59318100 0.00000000 0.00000000 1
Tb Tb1 1 0.00000000 0.59318100 0.00000000 1
Tb Tb2 1 0.40681900 0.40681900 0.00000000 1
Cd Cd3 1 0.25753400 0.00000000 0.50000000 1
Cd Cd4 1 0.00000000 0.25753400 0.50000000 1
Cd Cd5 1 0.74246600 0.74246600 0.50000000 1
Pd Pd6 1 0.33333300 0.66666700 0.50000000 1
Pd Pd7 1 0.66666700 0.33333300 0.50000000 1
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_TbCdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66560777
_cell_length_b 7.66560777
_cell_length_c 3.92217600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCdPd
_chemical_formula_sum 'Tb3 Cd3 Pd3'
_cell_volume 199.59556958
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.59318100 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.59318100 0.00000000 1.0
Tb Tb2 1 0.40681900 0.40681900 0.00000000 1.0
Cd Cd3 1 0.25753400 0.00000000 0.50000000 1.0
Cd Cd4 1 0.00000000 0.25753400 0.50000000 1.0
Cd Cd5 1 0.74246600 0.74246600 0.50000000 1.0
Pd Pd6 1 0.33333333 0.66666667 0.50000000 1.0
Pd Pd7 1 0.66666667 0.33333333 0.50000000 1.0
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
3.9221760000000008,
2.7007131681661187,
1.5592573508332326
],
[
2.5416379029545405e-15,
6.63861119605062,
0.7142887693610959
],
[
3.922176000000001,
3.9378980278845033,
-2.273546576704876
],
[
1.9610880000000017,
4.928943100286921,
2.8457263998086293
]... | [
[
3.922176,
0,
2.4016401420462844e-16
],
[
2.5416379029545405e-15,
6.638611196050621,
-3.8328041132552744
],
[
0,
0,
7.66560777
]
] | [
65,
65,
65,
48,
48,
48,
46,
46,
46
] | [
1,
1,
1
] | -0.686148 | 0 | 0 | 189 | 189 | [
"Cd",
"Pd",
"Tb"
] |
mp-1518433 | mp-1518433 | Sr2HfVO6 | # generated using pymatgen
data_Sr2HfVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68340221
_cell_length_b 5.68340221
_cell_length_c 5.68340221
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HfVO6
_chemical_formula_sum 'Sr2 Hf1 V1 O6'
_cell_volume 129.81060580
_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 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Hf Hf2 1 0.00000000 0.00000000 0.00000000 1
V V3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74300678 0.25699322 0.25699322 1
O O5 1 0.25699322 0.74300678 0.74300678 1
O O6 1 0.74300678 0.25699322 0.74300678 1
O O7 1 0.25699322 0.74300678 0.25699322 1
O O8 1 0.74300678 0.74300678 0.25699322 1
O O9 1 0.25699322 0.25699322 0.74300678 1
| # generated using pymatgen
data_Sr2HfVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03754449
_cell_length_b 8.03754449
_cell_length_c 8.03754449
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HfVO6
_chemical_formula_sum 'Sr8 Hf4 V4 O24'
_cell_volume 519.24242432
_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 0.75000000 0.25000000 0.75000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Hf Hf8 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf9 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf10 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf11 1 0.50000000 0.50000000 0.00000000 1.0
V V12 1 0.00000000 0.50000000 0.00000000 1.0
V V13 1 0.00000000 0.00000000 0.50000000 1.0
V V14 1 0.50000000 0.50000000 0.50000000 1.0
V V15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.25699322 0.00000000 1.0
O O17 1 0.00000000 0.74300678 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.24300678 1.0
O O19 1 0.00000000 0.50000000 0.75699322 1.0
O O20 1 0.74300678 0.00000000 0.00000000 1.0
O O21 1 0.75699322 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.75699322 0.50000000 1.0
O O23 1 0.00000000 0.24300678 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.74300678 1.0
O O25 1 0.00000000 0.00000000 0.25699322 1.0
O O26 1 0.74300678 0.50000000 0.50000000 1.0
O O27 1 0.75699322 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.25699322 0.50000000 1.0
O O29 1 0.50000000 0.74300678 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.74300678 1.0
O O31 1 0.50000000 0.50000000 0.25699322 1.0
O O32 1 0.24300678 0.00000000 0.50000000 1.0
O O33 1 0.25699322 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.75699322 0.00000000 1.0
O O35 1 0.50000000 0.24300678 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.24300678 1.0
O O37 1 0.50000000 0.00000000 0.75699322 1.0
O O38 1 0.24300678 0.50000000 0.00000000 1.0
O O39 1 0.25699322 0.00000000 0.00000000 1.0
| [
[
4.921970693784621,
3.4803588543765613,
8.525103314999999
],
[
1.6406568979282063,
1.1601196181255191,
2.841701104999999
],
[
0,
0,
0
],
[
3.2813137958564136,
2.3202392362510404,
5.683402209999999
],
[
2.4839322961557686,
3.44790696751309,
... | [
[
4.921970693784622,
0,
2.841701105
],
[
1.6406568979282061,
4.640478472502083,
2.8417011050000003
],
[
0,
0,
5.68340221
]
] | [
38,
38,
72,
23,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.307711 | 0 | 0.058043 | 225 | 225 | [
"Hf",
"O",
"Sr",
"V"
] |
mp-20437 | mp-20437 | Sr2SmCu3(PbO4)2 | # generated using pymatgen
data_Sr2SmCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85388900
_cell_length_b 3.85388900
_cell_length_c 16.08424800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2SmCu3(PbO4)2
_chemical_formula_sum 'Sr2 Sm1 Cu3 Pb2 O8'
_cell_volume 238.89065687
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.77742700 1
Sr Sr1 1 0.00000000 0.00000000 0.22257300 1
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1
Cu Cu4 1 0.50000000 0.50000000 0.89294700 1
Cu Cu5 1 0.50000000 0.50000000 0.10705300 1
Pb Pb6 1 0.50000000 0.50000000 0.38808000 1
Pb Pb7 1 0.50000000 0.50000000 0.61192000 1
O O8 1 0.00000000 0.50000000 0.90542300 1
O O9 1 0.50000000 0.00000000 0.09457700 1
O O10 1 0.00000000 0.50000000 0.09457700 1
O O11 1 0.50000000 0.00000000 0.90542300 1
O O12 1 0.00000000 0.00000000 0.38434500 1
O O13 1 0.50000000 0.50000000 0.74769400 1
O O14 1 0.50000000 0.50000000 0.25230600 1
O O15 1 0.00000000 0.00000000 0.61565500 1
| # generated using pymatgen
data_Sr2SmCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85388900
_cell_length_b 3.85388900
_cell_length_c 16.08424800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2SmCu3(PbO4)2
_chemical_formula_sum 'Sr2 Sm1 Cu3 Pb2 O8'
_cell_volume 238.89065687
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.77742700 1.0
Sr Sr1 1 0.00000000 0.00000000 0.22257300 1.0
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu4 1 0.50000000 0.50000000 0.89294700 1.0
Cu Cu5 1 0.50000000 0.50000000 0.10705300 1.0
Pb Pb6 1 0.50000000 0.50000000 0.38808000 1.0
Pb Pb7 1 0.50000000 0.50000000 0.61192000 1.0
O O8 1 0.00000000 0.50000000 0.90542300 1.0
O O9 1 0.50000000 0.00000000 0.09457700 1.0
O O10 1 0.00000000 0.50000000 0.09457700 1.0
O O11 1 0.50000000 0.00000000 0.90542300 1.0
O O12 1 0.00000000 0.00000000 0.38434500 1.0
O O13 1 0.50000000 0.50000000 0.74769400 1.0
O O14 1 0.50000000 0.50000000 0.25230600 1.0
O O15 1 0.00000000 0.00000000 0.61565500 1.0
| [
[
0,
0,
12.504328669896
],
[
0,
0,
3.5799193301039995
],
[
0,
0,
0
],
[
0,
0,
8.042124
],
[
1.9269444999999998,
1.9269445,
14.362380998856
],
[
1.9269444999999998,
1.9269445,
1.721867001144
],
[
1.9269444999999998,
... | [
[
3.853889,
0,
2.359826414059597e-16
],
[
-2.359826414059597e-16,
3.853889,
2.359826414059597e-16
],
[
0,
0,
16.084248
]
] | [
38,
38,
62,
29,
29,
29,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.050561 | 0 | 0.020515 | 123 | 123 | [
"Cu",
"O",
"Pb",
"Sm",
"Sr"
] |
mp-14651 | mp-14651 | Zr2AgPdF11 | # generated using pymatgen
data_Zr2AgPdF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95741988
_cell_length_b 5.95741988
_cell_length_c 7.96529442
_cell_angle_alpha 69.55585056
_cell_angle_beta 69.55585056
_cell_angle_gamma 73.16524049
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2AgPdF11
_chemical_formula_sum 'Zr2 Ag1 Pd1 F11'
_cell_volume 243.64001963
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50743800 0.50743800 0.76276700 1
Zr Zr1 1 0.49256200 0.49256200 0.23723300 1
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.00000000 0.00000000 0.50000000 1
F F4 1 0.19828200 0.76764500 0.30801300 1
F F5 1 0.23235500 0.80171800 0.69198700 1
F F6 1 0.80171800 0.23235500 0.69198700 1
F F7 1 0.76764500 0.19828200 0.30801300 1
F F8 1 0.50000000 0.50000000 0.50000000 1
F F9 1 0.66300000 0.33700000 0.00000000 1
F F10 1 0.33700000 0.66300000 0.00000000 1
F F11 1 0.74492300 0.74492300 0.65247100 1
F F12 1 0.25507700 0.25507700 0.34752900 1
F F13 1 0.72272500 0.72272500 0.11281900 1
F F14 1 0.27727500 0.27727500 0.88718100 1
| # generated using pymatgen
data_Zr2AgPdF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56759599
_cell_length_b 7.10102200
_cell_length_c 7.96529442
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.78449445
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2AgPdF11
_chemical_formula_sum 'Zr4 Ag2 Pd2 F22'
_cell_volume 487.28003896
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00743800 0.50000000 0.23723300 1.0
Zr Zr1 1 0.99256200 0.50000000 0.76276700 1.0
Zr Zr2 1 0.50743800 0.00000000 0.23723300 1.0
Zr Zr3 1 0.49256200 0.00000000 0.76276700 1.0
Ag Ag4 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag5 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd6 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.98296350 0.78468150 0.69198700 1.0
F F9 1 0.01703650 0.78468150 0.30801300 1.0
F F10 1 0.01703650 0.21531850 0.30801300 1.0
F F11 1 0.98296350 0.21531850 0.69198700 1.0
F F12 1 0.00000000 0.50000000 0.50000000 1.0
F F13 1 0.00000000 0.33700000 0.00000000 1.0
F F14 1 0.00000000 0.66300000 0.00000000 1.0
F F15 1 0.24492300 0.50000000 0.34752900 1.0
F F16 1 0.75507700 0.50000000 0.65247100 1.0
F F17 1 0.22272500 0.50000000 0.88718100 1.0
F F18 1 0.77727500 0.50000000 0.11281900 1.0
F F19 1 0.48296350 0.28468150 0.69198700 1.0
F F20 1 0.51703650 0.28468150 0.30801300 1.0
F F21 1 0.51703650 0.71531850 0.30801300 1.0
F F22 1 0.48296350 0.71531850 0.69198700 1.0
F F23 1 0.50000000 0.00000000 0.50000000 1.0
F F24 1 0.50000000 0.83700000 0.00000000 1.0
F F25 1 0.50000000 0.16300000 0.00000000 1.0
F F26 1 0.74492300 0.00000000 0.34752900 1.0
F F27 1 0.25507700 0.00000000 0.65247100 1.0
F F28 1 0.72272500 0.00000000 0.88718100 1.0
F F29 1 0.27727500 0.00000000 0.11281900 1.0
| [
[
3.2744539506099004,
2.6990057827794907,
3.9395673694950255
],
[
3.3733466320779653,
2.7805191963693083,
8.187511106837306
],
[
0,
0,
0
],
[
0,
0,
3.98264721
],
[
2.151374307714516,
4.393033807233215,
7.663674452054412
],
[
1.92486... | [
[
5.582180576955007,
0,
2.080892028166166
],
[
1.0656200057328584,
5.479524979148798,
2.080892028166166
],
[
0,
0,
7.96529442
]
] | [
40,
40,
47,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.130265 | 0.1908 | 0 | 12 | 12 | [
"Ag",
"F",
"Pd",
"Zr"
] |
mp-759207 | mp-759207 | LiSb(TeO4)3 | # generated using pymatgen
data_LiSb(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11805300
_cell_length_b 5.33546404
_cell_length_c 7.40074397
_cell_angle_alpha 93.40666165
_cell_angle_beta 90.14710390
_cell_angle_gamma 89.99324538
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSb(TeO4)3
_chemical_formula_sum 'Li1 Sb1 Te3 O12'
_cell_volume 201.73572551
_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 0.49782200 0.92411100 0.78887600 1
Sb Sb1 1 0.99951700 0.00344200 0.00574100 1
Te Te2 1 0.00187600 0.00589000 0.49686200 1
Te Te3 1 0.49920800 0.49891200 0.00204500 1
Te Te4 1 0.50063100 0.50047200 0.49439500 1
O O5 1 0.33085500 0.82260800 0.04748100 1
O O6 1 0.68539400 0.81914100 0.56370500 1
O O7 1 0.18863300 0.69074500 0.42900900 1
O O8 1 0.79771100 0.69420800 0.92768900 1
O O9 1 0.63735800 0.50462600 0.24967900 1
O O10 1 0.37547300 0.52038300 0.74499300 1
O O11 1 0.18498300 0.32816500 0.06216200 1
O O12 1 0.81227700 0.31774000 0.56712100 1
O O13 1 0.31794300 0.18799500 0.43124200 1
O O14 1 0.68012000 0.19116800 0.93139300 1
O O15 1 0.86649800 0.00419100 0.25645800 1
O O16 1 0.12910100 0.00775600 0.74392700 1
| # generated using pymatgen
data_LiSb(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11805300
_cell_length_b 5.33546404
_cell_length_c 7.40074397
_cell_angle_alpha 93.40666165
_cell_angle_beta 90.14710390
_cell_angle_gamma 89.99324538
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSb(TeO4)3
_chemical_formula_sum 'Li1 Sb1 Te3 O12'
_cell_volume 201.73572573
_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 0.49782200 0.92411100 0.78887600 1.0
Sb Sb1 1 0.99951700 0.00344200 0.00574100 1.0
Te Te2 1 0.00187600 0.00589000 0.49686200 1.0
Te Te3 1 0.49920800 0.49891200 0.00204500 1.0
Te Te4 1 0.50063100 0.50047200 0.49439500 1.0
O O5 1 0.33085500 0.82260800 0.04748100 1.0
O O6 1 0.68539400 0.81914100 0.56370500 1.0
O O7 1 0.18863300 0.69074500 0.42900900 1.0
O O8 1 0.79771100 0.69420800 0.92768900 1.0
O O9 1 0.63735800 0.50462600 0.24967900 1.0
O O10 1 0.37547300 0.52038300 0.74499300 1.0
O O11 1 0.18498300 0.32816500 0.06216200 1.0
O O12 1 0.81227700 0.31774000 0.56712100 1.0
O O13 1 0.31794300 0.18799500 0.43124200 1.0
O O14 1 0.68012000 0.19116800 0.93139300 1.0
O O15 1 0.86649800 0.00419100 0.25645800 1.0
O O16 1 0.12910100 0.00775600 0.74392700 1.0
| [
[
2.5703361085613308,
4.9218483391476875,
1.848861838862164
],
[
0.0024726482200219577,
0.018332215484228996,
7.359341225362383
],
[
5.10843578531873,
0.031370351307992095,
3.712347255935248
],
[
2.563163848849837,
2.657223210827326,
7.537207072286698
],... | [
[
5.118036131453854,
0,
-0.013140317418872165
],
[
0.00018499957266726285,
5.326035875720219,
0.31704627177975314
],
[
0,
0,
7.40074397
]
] | [
3,
51,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.540655 | 1.2294 | 0.03002 | 1 | 1 | [
"Li",
"O",
"Sb",
"Te"
] |
mp-1215233 | mp-1215233 | ZrNb3C4 | # generated using pymatgen
data_ZrNb3C4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.71246335
_cell_length_b 10.71246335
_cell_length_c 10.71246293
_cell_angle_alpha 17.28139472
_cell_angle_beta 17.28139472
_cell_angle_gamma 17.28139448
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNb3C4
_chemical_formula_sum 'Zr1 Nb3 C4'
_cell_volume 94.66307850
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 0.24826500 0.24826500 0.24826500 1
Nb Nb2 1 0.50000000 0.50000000 0.50000000 1
Nb Nb3 1 0.75173500 0.75173500 0.75173500 1
C C4 1 0.37771100 0.37771100 0.37771100 1
C C5 1 0.12577200 0.12577200 0.12577200 1
C C6 1 0.62228900 0.62228900 0.62228900 1
C C7 1 0.87422800 0.87422800 0.87422800 1
| # generated using pymatgen
data_ZrNb3C4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21882999
_cell_length_b 3.21882999
_cell_length_c 31.65010605
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNb3C4
_chemical_formula_sum 'Zr3 Nb9 C12'
_cell_volume 283.98923588
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.66666667 0.33333333 0.33333333 1.0
Zr Zr2 1 0.33333333 0.66666667 0.66666667 1.0
Nb Nb3 1 0.00000000 0.00000000 0.24826500 1.0
Nb Nb4 1 0.33333333 0.66666667 0.16666667 1.0
Nb Nb5 1 0.66666667 0.33333333 0.08506833 1.0
Nb Nb6 1 0.66666667 0.33333333 0.58159833 1.0
Nb Nb7 1 1.00000000 1.00000000 0.50000000 1.0
Nb Nb8 1 0.33333333 0.66666667 0.41840167 1.0
Nb Nb9 1 0.33333333 0.66666667 0.91493167 1.0
Nb Nb10 1 0.66666667 0.33333333 0.83333333 1.0
Nb Nb11 1 0.00000000 0.00000000 0.75173500 1.0
C C12 1 0.33333333 0.66666667 0.04437767 1.0
C C13 1 0.00000000 0.00000000 0.12577200 1.0
C C14 1 0.33333333 0.66666667 0.28895567 1.0
C C15 1 0.66666667 0.33333333 0.20756133 1.0
C C16 1 0.00000000 0.00000000 0.37771100 1.0
C C17 1 0.66666667 0.33333333 0.45910533 1.0
C C18 1 0.00000000 0.00000000 0.62228900 1.0
C C19 1 0.33333333 0.66666667 0.54089467 1.0
C C20 1 0.66666667 0.33333333 0.71104433 1.0
C C21 1 0.33333333 0.66666667 0.79243867 1.0
C C22 1 0.66666667 0.33333333 0.95562233 1.0
C C23 1 0.00000000 0.00000000 0.87422800 1.0
| [
[
0,
0,
0
],
[
1.1759569301357122,
0.6893919520209645,
2.9739905244163363
],
[
2.3683502107339174,
1.3884195356191251,
5.839820417058659
],
[
3.560743491332123,
2.0874471192172868,
8.705650309700985
],
[
1.7891038528930374,
1.0488426624364708,
... | [
[
3.1822960529290456,
0,
0.48358895205866215
],
[
1.554404368538789,
2.7768390712382507,
0.48358895205866204
],
[
0,
0,
10.71246293
]
] | [
40,
41,
41,
41,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.561394 | 0 | 0.0191 | 166 | 166 | [
"C",
"Nb",
"Zr"
] |
mp-568437 | mp-568437 | Yb2Zn17 | # generated using pymatgen
data_Yb2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82710841
_cell_length_b 6.82710841
_cell_length_c 6.82710823
_cell_angle_alpha 83.25347423
_cell_angle_beta 83.25347423
_cell_angle_gamma 83.25347141
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2Zn17
_chemical_formula_sum 'Yb2 Zn17'
_cell_volume 312.07701380
_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 0.66301700 0.66301700 0.66301700 1
Yb Yb1 1 0.33698300 0.33698300 0.33698300 1
Zn Zn2 1 0.00000000 0.00000000 0.50000000 1
Zn Zn3 1 0.50000000 0.00000000 0.00000000 1
Zn Zn4 1 0.00000000 0.50000000 0.00000000 1
Zn Zn5 1 0.70082300 0.29917700 0.00000000 1
Zn Zn6 1 0.00000000 0.70082300 0.29917700 1
Zn Zn7 1 0.29917700 0.00000000 0.70082300 1
Zn Zn8 1 0.00000000 0.29917700 0.70082300 1
Zn Zn9 1 0.70082300 0.00000000 0.29917700 1
Zn Zn10 1 0.29917700 0.70082300 0.00000000 1
Zn Zn11 1 0.35049700 0.35049700 0.83818900 1
Zn Zn12 1 0.83818900 0.35049700 0.35049700 1
Zn Zn13 1 0.35049700 0.83818900 0.35049700 1
Zn Zn14 1 0.64950300 0.64950300 0.16181100 1
Zn Zn15 1 0.16181100 0.64950300 0.64950300 1
Zn Zn16 1 0.64950300 0.16181100 0.64950300 1
Zn Zn17 1 0.89612100 0.89612100 0.89612100 1
Zn Zn18 1 0.10387900 0.10387900 0.10387900 1
| # generated using pymatgen
data_Yb2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07015607
_cell_length_b 9.07015607
_cell_length_c 13.14083259
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2Zn17
_chemical_formula_sum 'Yb6 Zn51'
_cell_volume 936.23103705
_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
Yb Yb0 1 0.33333333 0.66666667 0.32968367 1.0
Yb Yb1 1 0.33333333 0.66666667 0.00364967 1.0
Yb Yb2 1 0.00000000 0.00000000 0.66301700 1.0
Yb Yb3 1 0.00000000 0.00000000 0.33698300 1.0
Yb Yb4 1 0.66666667 0.33333333 0.99635033 1.0
Yb Yb5 1 0.66666667 0.33333333 0.67031633 1.0
Zn Zn6 1 0.16666667 0.33333333 0.83333333 1.0
Zn Zn7 1 0.33333333 0.16666667 0.16666667 1.0
Zn Zn8 1 0.83333333 0.16666667 0.16666667 1.0
Zn Zn9 1 0.36748967 0.33333333 0.33333333 1.0
Zn Zn10 1 0.00000000 0.70082300 0.00000000 1.0
Zn Zn11 1 0.29917700 0.29917700 0.00000000 1.0
Zn Zn12 1 0.00000000 0.29917700 0.00000000 1.0
Zn Zn13 1 0.70082300 0.70082300 0.00000000 1.0
Zn Zn14 1 0.96584367 0.33333333 0.33333333 1.0
Zn Zn15 1 0.17076933 0.34153867 0.17972767 1.0
Zn Zn16 1 0.65846133 0.82923067 0.17972767 1.0
Zn Zn17 1 0.17076933 0.82923067 0.17972767 1.0
Zn Zn18 1 0.49589733 0.99179467 0.15360567 1.0
Zn Zn19 1 0.00820533 0.50410267 0.15360567 1.0
Zn Zn20 1 0.49589733 0.50410267 0.15360567 1.0
Zn Zn21 1 0.33333333 0.66666667 0.56278767 1.0
Zn Zn22 1 0.33333333 0.66666667 0.77054567 1.0
Zn Zn23 1 0.83333333 0.66666667 0.16666667 1.0
Zn Zn24 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn25 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn26 1 0.03415633 0.66666667 0.66666667 1.0
Zn Zn27 1 0.66666667 0.03415633 0.33333333 1.0
Zn Zn28 1 0.96584367 0.63251033 0.33333333 1.0
Zn Zn29 1 0.66666667 0.63251033 0.33333333 1.0
Zn Zn30 1 0.36748967 0.03415633 0.33333333 1.0
Zn Zn31 1 0.63251033 0.66666667 0.66666667 1.0
Zn Zn32 1 0.83743600 0.67487200 0.51306100 1.0
Zn Zn33 1 0.32512800 0.16256400 0.51306100 1.0
Zn Zn34 1 0.83743600 0.16256400 0.51306100 1.0
Zn Zn35 1 0.16256400 0.32512800 0.48693900 1.0
Zn Zn36 1 0.67487200 0.83743600 0.48693900 1.0
Zn Zn37 1 0.16256400 0.83743600 0.48693900 1.0
Zn Zn38 1 0.00000000 0.00000000 0.89612100 1.0
Zn Zn39 1 0.00000000 0.00000000 0.10387900 1.0
Zn Zn40 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn41 1 0.66666667 0.83333333 0.83333333 1.0
Zn Zn42 1 0.16666667 0.83333333 0.83333333 1.0
Zn Zn43 1 0.70082300 0.00000000 0.00000000 1.0
Zn Zn44 1 0.33333333 0.36748967 0.66666667 1.0
Zn Zn45 1 0.63251033 0.96584367 0.66666667 1.0
Zn Zn46 1 0.33333333 0.96584367 0.66666667 1.0
Zn Zn47 1 0.03415633 0.36748967 0.66666667 1.0
Zn Zn48 1 0.29917700 0.00000000 0.00000000 1.0
Zn Zn49 1 0.50410267 0.00820533 0.84639433 1.0
Zn Zn50 1 0.99179467 0.49589733 0.84639433 1.0
Zn Zn51 1 0.50410267 0.49589733 0.84639433 1.0
Zn Zn52 1 0.82923067 0.65846133 0.82027233 1.0
Zn Zn53 1 0.34153867 0.17076933 0.82027233 1.0
Zn Zn54 1 0.82923067 0.17076933 0.82027233 1.0
Zn Zn55 1 0.66666667 0.33333333 0.22945433 1.0
Zn Zn56 1 0.66666667 0.33333333 0.43721233 1.0
| [
[
2.5248719604932885,
2.2720290684762765,
2.841159992289838
],
[
4.967707666648995,
4.470237065056504,
5.590007135695365
],
[
0,
0,
3.413554115
],
[
0.3563724840171688,
3.3711330667663906,
7.2281229544963015
],
[
3.3899173295539726,
3.613022609... | [
[
6.779834659107945,
0,
0.8020294489926015
],
[
0.7127449680343376,
6.742266133532781,
0.8020294489926015
],
[
0,
0,
6.82710823
]
] | [
70,
70,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.216007 | 0 | 0 | 166 | 166 | [
"Yb",
"Zn"
] |
mp-1207558 | mp-1207558 | YbGa2Ag | # generated using pymatgen
data_YbGa2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36401700
_cell_length_b 6.98688300
_cell_length_c 10.43753800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGa2Ag
_chemical_formula_sum 'Yb4 Ga8 Ag4'
_cell_volume 318.24967888
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.77617700 0.82799800 1
Yb Yb1 1 0.75000000 0.22382300 0.17200200 1
Yb Yb2 1 0.75000000 0.72382300 0.32799800 1
Yb Yb3 1 0.25000000 0.27617700 0.67200200 1
Ga Ga4 1 0.25000000 0.70366500 0.53595300 1
Ga Ga5 1 0.75000000 0.29633500 0.46404700 1
Ga Ga6 1 0.75000000 0.79633500 0.03595300 1
Ga Ga7 1 0.25000000 0.20366500 0.96404700 1
Ga Ga8 1 0.25000000 0.92614500 0.14989700 1
Ga Ga9 1 0.75000000 0.07385500 0.85010300 1
Ga Ga10 1 0.75000000 0.57385500 0.64989700 1
Ga Ga11 1 0.25000000 0.42614500 0.35010300 1
Ag Ag12 1 0.25000000 0.54004900 0.09902800 1
Ag Ag13 1 0.75000000 0.45995100 0.90097200 1
Ag Ag14 1 0.75000000 0.95995100 0.59902800 1
Ag Ag15 1 0.25000000 0.04004900 0.40097200 1
| # generated using pymatgen
data_YbGa2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36401700
_cell_length_b 6.98688300
_cell_length_c 10.43753800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGa2Ag
_chemical_formula_sum 'Yb4 Ga8 Ag4'
_cell_volume 318.24967888
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.27617700 0.32799800 1.0
Yb Yb1 1 0.75000000 0.72382300 0.67200200 1.0
Yb Yb2 1 0.75000000 0.22382300 0.82799800 1.0
Yb Yb3 1 0.25000000 0.77617700 0.17200200 1.0
Ga Ga4 1 0.25000000 0.20366500 0.03595300 1.0
Ga Ga5 1 0.75000000 0.79633500 0.96404700 1.0
Ga Ga6 1 0.75000000 0.29633500 0.53595300 1.0
Ga Ga7 1 0.25000000 0.70366500 0.46404700 1.0
Ga Ga8 1 0.25000000 0.42614500 0.64989700 1.0
Ga Ga9 1 0.75000000 0.57385500 0.35010300 1.0
Ga Ga10 1 0.75000000 0.07385500 0.14989700 1.0
Ga Ga11 1 0.25000000 0.92614500 0.85010300 1.0
Ag Ag12 1 0.25000000 0.04004900 0.59902800 1.0
Ag Ag13 1 0.75000000 0.95995100 0.40097200 1.0
Ag Ag14 1 0.75000000 0.45995100 0.09902800 1.0
Ag Ag15 1 0.25000000 0.54004900 0.90097200 1.0
| [
[
1.0910042499999997,
5.423057886291,
8.642260588924
],
[
3.2730127499999995,
1.5638251137089998,
1.7952774110760001
],
[
3.273012749999999,
5.057266613708999,
3.4234915889240005
],
[
1.0910042499999997,
1.929616386291,
7.014046411076
],
[
1.091004... | [
[
4.364017,
0,
2.672189725237317e-16
],
[
-4.278231950983528e-16,
6.986883,
4.278231950983528e-16
],
[
0,
0,
10.437538
]
] | [
70,
70,
70,
70,
31,
31,
31,
31,
31,
31,
31,
31,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.485616 | 0 | 0 | 62 | 62 | [
"Ag",
"Ga",
"Yb"
] |
mp-554120 | mp-554120 | DyCuS2 | # generated using pymatgen
data_DyCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96055800
_cell_length_b 6.25766800
_cell_length_c 13.47609000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCuS2
_chemical_formula_sum 'Dy4 Cu4 S8'
_cell_volume 333.98948827
_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 0.74226300 0.74830900 0.36691700 1
Dy Dy1 1 0.75773700 0.25169100 0.86691700 1
Dy Dy2 1 0.25773700 0.24830900 0.13308300 1
Dy Dy3 1 0.24226300 0.75169100 0.63308300 1
Cu Cu4 1 0.72688700 0.37393100 0.54745800 1
Cu Cu5 1 0.77311300 0.62606900 0.04745800 1
Cu Cu6 1 0.27311300 0.87393100 0.95254200 1
Cu Cu7 1 0.22688700 0.12606900 0.45254200 1
S S8 1 0.26035400 0.49727900 0.96137200 1
S S9 1 0.73964600 0.99727900 0.53862800 1
S S10 1 0.23964600 0.50272100 0.46137200 1
S S11 1 0.24295900 0.98723500 0.29490700 1
S S12 1 0.76035400 0.00272100 0.03862800 1
S S13 1 0.25704100 0.01276500 0.79490700 1
S S14 1 0.75704100 0.48723500 0.20509300 1
S S15 1 0.74295900 0.51276500 0.70509300 1
| # generated using pymatgen
data_DyCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96055800
_cell_length_b 6.25766800
_cell_length_c 13.47609000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCuS2
_chemical_formula_sum 'Dy4 Cu4 S8'
_cell_volume 333.98948827
_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 0.74226300 0.74830900 0.36691700 1.0
Dy Dy1 1 0.75773700 0.25169100 0.86691700 1.0
Dy Dy2 1 0.25773700 0.24830900 0.13308300 1.0
Dy Dy3 1 0.24226300 0.75169100 0.63308300 1.0
Cu Cu4 1 0.72688700 0.37393100 0.54745800 1.0
Cu Cu5 1 0.77311300 0.62606900 0.04745800 1.0
Cu Cu6 1 0.27311300 0.87393100 0.95254200 1.0
Cu Cu7 1 0.22688700 0.12606900 0.45254200 1.0
S S8 1 0.26035400 0.49727900 0.96137200 1.0
S S9 1 0.73964600 0.99727900 0.53862800 1.0
S S10 1 0.23964600 0.50272100 0.46137200 1.0
S S11 1 0.24295900 0.98723500 0.29490700 1.0
S S12 1 0.76035400 0.00272100 0.03862800 1.0
S S13 1 0.25704100 0.01276500 0.79490700 1.0
S S14 1 0.75704100 0.48723500 0.20509300 1.0
S S15 1 0.74295900 0.51276500 0.70509300 1.0
| [
[
2.9397756627539993,
4.682669283412,
4.94460651453
],
[
3.001061337246,
1.574998716588,
11.68265151453
],
[
1.0207823372459999,
1.553835283412,
1.79343848547
],
[
0.9594966627539997,
4.703832716588,
8.53148348547
],
[
2.878878122946,
2.3399360... | [
[
3.960558,
0,
2.4251423387687215e-16
],
[
-3.8317165431634096e-16,
6.257668,
3.8317165431634096e-16
],
[
0,
0,
13.47609
]
] | [
66,
66,
66,
66,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.623123 | 1.6346 | 0.000558 | 19 | 19 | [
"Cu",
"Dy",
"S"
] |
mp-1185247 | mp-1185247 | Li2CeIn | # generated using pymatgen
data_Li2CeIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00127151
_cell_length_b 5.00127151
_cell_length_c 5.00127151
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CeIn
_chemical_formula_sum 'Li2 Ce1 In1'
_cell_volume 88.45579685
_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
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Li2CeIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07286600
_cell_length_b 7.07286600
_cell_length_c 7.07286600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CeIn
_chemical_formula_sum 'Li8 Ce4 In4'
_cell_volume 353.82318719
_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
Ce Ce8 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce9 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce10 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce11 1 0.50000000 0.00000000 0.00000000 1.0
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.331228178883358,
3.062640816154684,
7.501907264999997
],
[
1.4437427262944524,
1.0208802720515608,
2.500635754999999
],
[
2.8874854525889058,
2.041760544103122,
5.001271509999998
],
[
0,
0,
0
]
] | [
[
4.331228178883358,
0,
2.500635754999999
],
[
1.443742726294452,
4.083521088206245,
2.500635754999999
],
[
0,
0,
5.001271509999999
]
] | [
3,
3,
58,
49
] | [
1,
1,
1
] | -0.191511 | 0 | 0.036621 | 225 | 225 | [
"Ce",
"In",
"Li"
] |
mp-1219105 | mp-1219105 | SmAl3Cu | # generated using pymatgen
data_SmAl3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07805100
_cell_length_b 6.07805100
_cell_length_c 6.07805100
_cell_angle_alpha 139.70751887
_cell_angle_beta 139.70751887
_cell_angle_gamma 58.29765978
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAl3Cu
_chemical_formula_sum 'Sm1 Al3 Cu1'
_cell_volume 93.04978975
_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 0.99354500 0.99354500 0.00000000 1
Al Al1 1 0.74193000 0.24193000 0.50000000 1
Al Al2 1 0.24193000 0.74193000 0.50000000 1
Al Al3 1 0.40063000 0.40063000 0.00000000 1
Cu Cu4 1 0.62196300 0.62196300 0.00000000 1
| # generated using pymatgen
data_SmAl3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18677400
_cell_length_b 4.18677400
_cell_length_c 10.61662200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAl3Cu
_chemical_formula_sum 'Sm2 Al6 Cu2'
_cell_volume 186.09957971
_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 0.50000000 0.50000000 0.49354500 1.0
Sm Sm1 1 0.00000000 0.00000000 0.99354500 1.0
Al Al2 1 0.50000000 0.00000000 0.24193000 1.0
Al Al3 1 0.00000000 0.50000000 0.24193000 1.0
Al Al4 1 0.00000000 0.00000000 0.40063000 1.0
Al Al5 1 0.00000000 0.50000000 0.74193000 1.0
Al Al6 1 0.50000000 0.00000000 0.74193000 1.0
Al Al7 1 0.50000000 0.50000000 0.90063000 1.0
Cu Cu8 1 0.50000000 0.50000000 0.12196300 1.0
Cu Cu9 1 0.00000000 0.00000000 0.62196300 1.0
| [
[
3.3796392196757794,
3.869709129158583,
3.134203267551391
],
[
2.7882547051585345,
0.9422811544694359,
1.5222014621314917
],
[
0.5584400521702345,
2.88970634867734,
1.5222014616194324
],
[
1.3627816159094026,
1.5603939111110243,
3.714683710560784
],
[... | [
[
3.9306129156114222,
0,
-1.4419981445335144
],
[
-0.5290163903651786,
3.894850388415808,
-1.4419981455576325
],
[
0,
0,
6.078051
]
] | [
62,
13,
13,
13,
29
] | [
1,
1,
1
] | -0.465616 | 0 | 0 | 107 | 107 | [
"Al",
"Cu",
"Sm"
] |
mp-556745 | mp-556745 | TlCO2 | # generated using pymatgen
data_TlCO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00621300
_cell_length_b 6.81176600
_cell_length_c 6.94169104
_cell_angle_alpha 80.52428899
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCO2
_chemical_formula_sum 'Tl4 C4 O8'
_cell_volume 280.12972331
_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
Tl Tl0 1 0.44642900 0.80423300 0.81541900 1
Tl Tl1 1 0.05357100 0.80423300 0.31541900 1
Tl Tl2 1 0.94642900 0.19576700 0.68458100 1
Tl Tl3 1 0.55357100 0.19576700 0.18458100 1
C C4 1 0.59206700 0.57065600 0.44641300 1
C C5 1 0.09206700 0.42934400 0.05358700 1
C C6 1 0.40793300 0.42934400 0.55358700 1
C C7 1 0.90793300 0.57065600 0.94641300 1
O O8 1 0.75094800 0.48885000 0.36696100 1
O O9 1 0.92723500 0.75594300 0.94657200 1
O O10 1 0.24905200 0.51115000 0.63303900 1
O O11 1 0.25094800 0.51115000 0.13303900 1
O O12 1 0.42723500 0.24405700 0.55342800 1
O O13 1 0.07276500 0.24405700 0.05342800 1
O O14 1 0.74905200 0.48885000 0.86696100 1
O O15 1 0.57276500 0.75594300 0.44657200 1
| # generated using pymatgen
data_TlCO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81176600
_cell_length_b 6.00621300
_cell_length_c 6.94169104
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.47571101
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCO2
_chemical_formula_sum 'Tl4 C4 O8'
_cell_volume 280.12972333
_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
Tl Tl0 1 0.19576700 0.55357100 0.81541900 1.0
Tl Tl1 1 0.19576700 0.94642900 0.31541900 1.0
Tl Tl2 1 0.80423300 0.05357100 0.68458100 1.0
Tl Tl3 1 0.80423300 0.44642900 0.18458100 1.0
C C4 1 0.42934400 0.40793300 0.44641300 1.0
C C5 1 0.57065600 0.90793300 0.05358700 1.0
C C6 1 0.57065600 0.59206700 0.55358700 1.0
C C7 1 0.42934400 0.09206700 0.94641300 1.0
O O8 1 0.51115000 0.24905200 0.36696100 1.0
O O9 1 0.24405700 0.07276500 0.94657200 1.0
O O10 1 0.48885000 0.75094800 0.63303900 1.0
O O11 1 0.48885000 0.74905200 0.13303900 1.0
O O12 1 0.75594300 0.57276500 0.55342800 1.0
O O13 1 0.75594300 0.92723500 0.05342800 1.0
O O14 1 0.51115000 0.25094800 0.86696100 1.0
O O15 1 0.24405700 0.42723500 0.44657200 1.0
| [
[
3.324865336623,
1.3153237684152057,
5.440850224784216
],
[
5.684454163377,
1.3153237684152057,
1.9700047047842162
],
[
0.32175883662299987,
5.403498956636542,
3.8502688268433607
],
[
2.6813476633769993,
5.403498956636542,
0.37942330684336034
],
[
... | [
[
6.006213,
0,
3.677744762723611e-16
],
[
-4.11409237213656e-16,
6.718822725051748,
-1.121417508372424
],
[
0,
0,
6.94169104
]
] | [
81,
81,
81,
81,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.411771 | 2.9986 | 0.042234 | 14 | 14 | [
"C",
"O",
"Tl"
] |
mp-1071036 | mp-1071036 | TbScSb | # generated using pymatgen
data_TbScSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35689900
_cell_length_b 4.35689900
_cell_length_c 8.18941200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbScSb
_chemical_formula_sum 'Tb2 Sc2 Sb2'
_cell_volume 155.45607751
_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 0.34654700 1
Tb Tb1 1 0.50000000 0.00000000 0.65345300 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Sc Sc3 1 0.50000000 0.50000000 0.00000000 1
Sb Sb4 1 0.00000000 0.50000000 0.73498100 1
Sb Sb5 1 0.50000000 0.00000000 0.26501900 1
| # generated using pymatgen
data_TbScSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35689900
_cell_length_b 4.35689900
_cell_length_c 8.18941200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbScSb
_chemical_formula_sum 'Tb2 Sc2 Sb2'
_cell_volume 155.45607751
_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 0.34654700 1.0
Tb Tb1 1 0.50000000 0.00000000 0.65345300 1.0
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc3 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb4 1 0.00000000 0.50000000 0.73498100 1.0
Sb Sb5 1 0.50000000 0.00000000 0.26501900 1.0
| [
[
-1.3339156036395762e-16,
2.1784495,
2.8380161603640004
],
[
2.1784495,
0,
5.351395839636
],
[
0,
0,
0
],
[
2.1784495,
2.1784495,
2.6678312072791524e-16
],
[
-1.3339156036395762e-16,
2.1784495,
6.019062221172001
],
[
2.1784495,
... | [
[
4.356899,
0,
2.6678312072791524e-16
],
[
-2.6678312072791524e-16,
4.356899,
2.6678312072791524e-16
],
[
0,
0,
8.189412
]
] | [
65,
65,
21,
21,
51,
51
] | [
1,
1,
1
] | -0.925781 | 0 | 0 | 129 | 129 | [
"Sb",
"Sc",
"Tb"
] |
mp-36066 | mp-36066 | PNO | # generated using pymatgen
data_PNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68731214
_cell_length_b 4.68731214
_cell_length_c 4.67753832
_cell_angle_alpha 62.33070902
_cell_angle_beta 62.33070902
_cell_angle_gamma 90.07448868
_symmetry_Int_Tables_number 1
_chemical_formula_structural PNO
_chemical_formula_sum 'P2 N2 O2'
_cell_volume 77.46432328
_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
P P0 1 0.98970000 0.27006000 0.00012800 1
P P1 1 0.27006000 0.98970000 0.50012800 1
N N2 1 0.61753500 0.25813300 0.24921100 1
N N3 1 0.25813300 0.61753500 0.74921100 1
O O4 1 0.99793300 0.11663900 0.75066100 1
O O5 1 0.11663900 0.99793300 0.25066100 1
| # generated using pymatgen
data_PNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62455000
_cell_length_b 6.63316800
_cell_length_c 4.67753832
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.08226985
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PNO
_chemical_formula_sum 'P4 N4 O4'
_cell_volume 154.92864655
_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
P P0 1 0.37012000 0.64018000 0.00012800 1.0
P P1 1 0.37012000 0.35982000 0.50012800 1.0
P P2 1 0.87012000 0.14018000 0.00012800 1.0
P P3 1 0.87012000 0.85982000 0.50012800 1.0
N N4 1 0.56216600 0.82029900 0.24921100 1.0
N N5 1 0.56216600 0.17970100 0.74921100 1.0
N N6 1 0.06216600 0.32029900 0.24921100 1.0
N N7 1 0.06216600 0.67970100 0.74921100 1.0
O O8 1 0.44271400 0.55935300 0.75066100 1.0
O O9 1 0.44271400 0.44064700 0.25066100 1.0
O O10 1 0.94271400 0.05935300 0.75066100 1.0
O O11 1 0.94271400 0.94064700 0.25066100 1.0
| [
[
3.4775104765530176,
1.0773634718074996,
2.4655686943656603
],
[
-0.364754656113478,
3.9482582687102212,
0.17405423895598024
],
[
2.4750033953573136,
1.0297825115458983,
1.2622201544156468
],
[
-0.48075736942496355,
2.463562362299653,
0.6614488842064693
... | [
[
4.142627393874685,
0,
-2.1720964551758413
],
[
-2.460885214453273,
3.9893485588665465,
-0.006093844933577666
],
[
0,
0,
4.687312140000001
]
] | [
15,
15,
7,
7,
8,
8
] | [
1,
1,
1
] | -1.480167 | 5.2455 | 0.000931 | 9 | 9 | [
"P",
"N",
"O"
] |
mp-754760 | mp-754760 | Eu(ReO4)2 | # generated using pymatgen
data_Eu(ReO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37236031
_cell_length_b 6.37236031
_cell_length_c 6.52460800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000322
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(ReO4)2
_chemical_formula_sum 'Eu1 Re2 O8'
_cell_volume 229.44874671
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.50000000 1
Re Re1 1 0.33333300 0.66666700 0.80232100 1
Re Re2 1 0.66666700 0.33333300 0.19767900 1
O O3 1 0.22311100 0.85466100 0.71300700 1
O O4 1 0.14533900 0.36845000 0.71300700 1
O O5 1 0.33333300 0.66666700 0.06810600 1
O O6 1 0.36845000 0.22311100 0.28699300 1
O O7 1 0.63155000 0.77688900 0.71300700 1
O O8 1 0.66666700 0.33333300 0.93189400 1
O O9 1 0.85466100 0.63155000 0.28699300 1
O O10 1 0.77688900 0.14533900 0.28699300 1
| # generated using pymatgen
data_Eu(ReO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37236031
_cell_length_b 6.37236031
_cell_length_c 6.52460800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(ReO4)2
_chemical_formula_sum 'Eu1 Re2 O8'
_cell_volume 229.44875415
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.50000000 1.0
Re Re1 1 0.33333333 0.66666667 0.80232100 1.0
Re Re2 1 0.66666667 0.33333333 0.19767900 1.0
O O3 1 0.22311100 0.85466100 0.71300700 1.0
O O4 1 0.14533900 0.36845000 0.71300700 1.0
O O5 1 0.33333333 0.66666667 0.06810600 1.0
O O6 1 0.36845000 0.22311100 0.28699300 1.0
O O7 1 0.63155000 0.77688900 0.71300700 1.0
O O8 1 0.66666667 0.33333333 0.93189400 1.0
O O9 1 0.85466100 0.63155000 0.28699300 1.0
O O10 1 0.77688900 0.14533900 0.28699300 1.0
| [
[
0,
0,
3.262304
],
[
3.1861799999277096,
1.8395420000195686,
1.2897779848320017
],
[
6.023478013204686e-17,
3.679084000039138,
5.234830015168001
],
[
2.9383844089733313,
3.485288250337076,
1.8725168237440026
],
[
4.735335763872562,
1.231266165... | [
[
6.37235999985542,
0,
1.8051426724498477e-15
],
[
-3.18617999992771,
5.518626000058706,
3.9019453283275677e-16
],
[
0,
0,
6.524608
]
] | [
63,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.513855 | 0.4942 | 0 | 147 | 147 | [
"Eu",
"O",
"Re"
] |
mp-571665 | mp-571665 | Ho(SiPt)2 | # generated using pymatgen
data_Ho(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74867196
_cell_length_b 5.74867196
_cell_length_c 5.74867196
_cell_angle_alpha 137.26830888
_cell_angle_beta 137.26830888
_cell_angle_gamma 62.02548617
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(SiPt)2
_chemical_formula_sum 'Ho1 Si2 Pt2'
_cell_volume 86.44506774
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.38258400 0.38258400 0.00000000 1
Si Si2 1 0.61741600 0.61741600 0.00000000 1
Pt Pt3 1 0.25000000 0.75000000 0.50000000 1
Pt Pt4 1 0.75000000 0.25000000 0.50000000 1
| # generated using pymatgen
data_Ho(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18873200
_cell_length_b 4.18873200
_cell_length_c 9.85383000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(SiPt)2
_chemical_formula_sum 'Ho2 Si4 Pt4'
_cell_volume 172.89013551
_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
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.00000000 0.00000000 0.61741600 1.0
Si Si3 1 0.50000000 0.50000000 0.88258400 1.0
Si Si4 1 0.50000000 0.50000000 0.11741600 1.0
Si Si5 1 0.00000000 0.00000000 0.38258400 1.0
Pt Pt6 1 0.00000000 0.50000000 0.75000000 1.0
Pt Pt7 1 0.50000000 0.00000000 0.75000000 1.0
Pt Pt8 1 0.50000000 0.00000000 0.25000000 1.0
Pt Pt9 1 0.00000000 0.50000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
1.2640008884959737,
1.4748227774949714,
3.2310182558365854
],
[
2.0398510459706376,
2.3800764799098637,
-0.5344383081860179
],
[
0.527462115707331,
2.891174443053626,
1.3482899738525502
],
[
2.7763898187592795,
0.9637248143512086... | [
[
3.9008536702852536,
0,
-1.5260460062292496
],
[
-0.5970017358186429,
3.8548992574048344,
-1.526046006120183
],
[
0,
0,
5.74867196
]
] | [
67,
14,
14,
78,
78
] | [
1,
1,
1
] | -1.019382 | 0 | 0.056731 | 139 | 139 | [
"Ho",
"Si",
"Pt"
] |
mp-1184791 | mp-1184791 | InRh3 | # generated using pymatgen
data_InRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65252367
_cell_length_b 5.65252367
_cell_length_c 4.54612500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999615
_symmetry_Int_Tables_number 1
_chemical_formula_structural InRh3
_chemical_formula_sum 'In2 Rh6'
_cell_volume 125.79309451
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.66666700 0.33333300 0.25000000 1
In In1 1 0.33333300 0.66666700 0.75000000 1
Rh Rh2 1 0.83746300 0.16253700 0.75000000 1
Rh Rh3 1 0.32507400 0.16253700 0.75000000 1
Rh Rh4 1 0.83746300 0.67492600 0.75000000 1
Rh Rh5 1 0.16253700 0.83746300 0.25000000 1
Rh Rh6 1 0.67492600 0.83746300 0.25000000 1
Rh Rh7 1 0.16253700 0.32507400 0.25000000 1
| # generated using pymatgen
data_InRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65252367
_cell_length_b 5.65252367
_cell_length_c 4.54612500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InRh3
_chemical_formula_sum 'In2 Rh6'
_cell_volume 125.79308957
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.66666667 0.33333333 0.25000000 1.0
In In1 1 0.33333333 0.66666667 0.75000000 1.0
Rh Rh2 1 0.83746300 0.16253700 0.75000000 1.0
Rh Rh3 1 0.32507400 0.16253700 0.75000000 1.0
Rh Rh4 1 0.83746300 0.67492600 0.75000000 1.0
Rh Rh5 1 0.16253700 0.83746300 0.25000000 1.0
Rh Rh6 1 0.67492600 0.83746300 0.25000000 1.0
Rh Rh7 1 0.16253700 0.32507400 0.25000000 1.0
| [
[
3.4095937500000004,
1.6317430945413323,
2.826261725354737
],
[
1.1365312500000013,
3.263486189082665,
-2.1929052488050223e-7
],
[
1.1365312500000002,
0.7956558820723928,
1.3781163061619488
],
[
1.1365312500000013,
3.3039175194792096,
2.8262616129926847
... | [
[
4.546125,
0,
2.7836987148868806e-16
],
[
1.874172160935343e-15,
4.895229283623998,
-2.8262621639357874
],
[
0,
0,
5.65252367
]
] | [
49,
49,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.147061 | 0 | 0.059852 | 194 | 194 | [
"In",
"Rh"
] |
mp-7440 | mp-7440 | NaP | # generated using pymatgen
data_NaP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66955200
_cell_length_b 6.06442700
_cell_length_c 10.15822400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaP
_chemical_formula_sum 'Na8 P8'
_cell_volume 349.26599227
_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
Na Na0 1 0.84524100 0.33598400 0.71552100 1
Na Na1 1 0.34524100 0.16401600 0.28447900 1
Na Na2 1 0.15475900 0.83598400 0.78447900 1
Na Na3 1 0.65475900 0.66401600 0.21552100 1
Na Na4 1 0.11578300 0.61471400 0.41791800 1
Na Na5 1 0.61578300 0.88528600 0.58208200 1
Na Na6 1 0.88421700 0.11471400 0.08208200 1
Na Na7 1 0.38421700 0.38528600 0.91791800 1
P P8 1 0.61285700 0.44207100 0.46544500 1
P P9 1 0.11285700 0.05792900 0.53455500 1
P P10 1 0.38714300 0.94207100 0.03455500 1
P P11 1 0.88714300 0.55792900 0.96544500 1
P P12 1 0.34740500 0.32089400 0.61555100 1
P P13 1 0.84740500 0.17910600 0.38444900 1
P P14 1 0.65259500 0.82089400 0.88444900 1
P P15 1 0.15259500 0.67910600 0.11555100 1
| # generated using pymatgen
data_NaP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66955200
_cell_length_b 6.06442700
_cell_length_c 10.15822400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaP
_chemical_formula_sum 'Na8 P8'
_cell_volume 349.26599227
_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
Na Na0 1 0.84524100 0.33598400 0.71552100 1.0
Na Na1 1 0.34524100 0.16401600 0.28447900 1.0
Na Na2 1 0.15475900 0.83598400 0.78447900 1.0
Na Na3 1 0.65475900 0.66401600 0.21552100 1.0
Na Na4 1 0.11578300 0.61471400 0.41791800 1.0
Na Na5 1 0.61578300 0.88528600 0.58208200 1.0
Na Na6 1 0.88421700 0.11471400 0.08208200 1.0
Na Na7 1 0.38421700 0.38528600 0.91791800 1.0
P P8 1 0.61285700 0.44207100 0.46544500 1.0
P P9 1 0.11285700 0.05792900 0.53455500 1.0
P P10 1 0.38714300 0.94207100 0.03455500 1.0
P P11 1 0.88714300 0.55792900 0.96544500 1.0
P P12 1 0.34740500 0.32089400 0.61555100 1.0
P P13 1 0.84740500 0.17910600 0.38444900 1.0
P P14 1 0.65259500 0.82089400 0.88444900 1.0
P P15 1 0.15259500 0.67910600 0.11555100 1.0
| [
[
4.792137802032,
2.0375504411680003,
7.268422594704001
],
[
1.9573618020320003,
0.994663058832,
2.889801405296
],
[
0.8774141979679998,
5.0697639411679996,
7.968913405296001
],
[
3.712190197968,
4.026876558832001,
2.1893105947040006
],
[
0.6564377... | [
[
5.669552,
0,
3.4715993546997376e-16
],
[
-3.713390557106393e-16,
6.064427,
3.713390557106393e-16
],
[
0,
0,
10.158224
]
] | [
11,
11,
11,
11,
11,
11,
11,
11,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.380543 | 0.8888 | 0 | 19 | 19 | [
"Na",
"P"
] |
mp-1094490 | mp-1094490 | MgZn | # generated using pymatgen
data_MgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11189579
_cell_length_b 5.11189579
_cell_length_c 4.82237200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.80188174
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZn
_chemical_formula_sum 'Mg3 Zn3'
_cell_volume 109.35002321
_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 0.98169500 0.32778500 0.00000000 1
Mg Mg1 1 0.32778500 0.98169500 0.00000000 1
Mg Mg2 1 0.35547000 0.35547000 0.50000000 1
Zn Zn3 1 0.67176900 0.67176900 0.00000000 1
Zn Zn4 1 0.99010200 0.67317900 0.50000000 1
Zn Zn5 1 0.67317900 0.99010200 0.50000000 1
| # generated using pymatgen
data_MgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12719600
_cell_length_b 8.84521201
_cell_length_c 4.82237200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZn
_chemical_formula_sum 'Mg6 Zn6'
_cell_volume 218.70004667
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.65474000 0.32695500 0.00000000 1.0
Mg Mg1 1 0.65474000 0.67304500 0.00000000 1.0
Mg Mg2 1 0.35547000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.15474000 0.82695500 0.00000000 1.0
Mg Mg4 1 0.15474000 0.17304500 0.00000000 1.0
Mg Mg5 1 0.85547000 0.50000000 0.50000000 1.0
Zn Zn6 1 0.67176900 0.00000000 0.00000000 1.0
Zn Zn7 1 0.83164050 0.15846150 0.50000000 1.0
Zn Zn8 1 0.83164050 0.84153850 0.50000000 1.0
Zn Zn9 1 0.17176900 0.50000000 0.00000000 1.0
Zn Zn10 1 0.33164050 0.65846150 0.50000000 1.0
Zn Zn11 1 0.33164050 0.34153850 0.50000000 1.0
| [
[
-8.903199621145909e-17,
1.4540028402221226,
4.185543842437482
],
[
-2.666451043238963e-16,
4.354645021071303,
-0.8185158867115792
],
[
2.411186,
1.5768091572639322,
0.9140097041740893
],
[
4.822372,
2.9798619032999527,
1.7273001518083773
],
[
2.4... | [
[
4.822372,
0,
2.9528512170489097e-16
],
[
-2.7161705450664048e-16,
4.435843129557859,
-2.5406247849247774
],
[
0,
0,
5.11189579
]
] | [
12,
12,
12,
30,
30,
30
] | [
1,
1,
1
] | -0.038731 | 0 | 0.069314 | 38 | 38 | [
"Mg",
"Zn"
] |
mp-571094 | mp-571094 | Th7Ir3 | # generated using pymatgen
data_Th7Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.08842942
_cell_length_b 10.08842942
_cell_length_c 6.31211100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999623
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th7Ir3
_chemical_formula_sum 'Th14 Ir6'
_cell_volume 556.35551311
_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 0.45768000 0.54232000 0.29305100 1
Th Th1 1 0.08463900 0.54232000 0.29305100 1
Th Th2 1 0.91536100 0.45768000 0.79305100 1
Th Th3 1 0.25685200 0.12842600 0.49886800 1
Th Th4 1 0.54232000 0.08463900 0.79305100 1
Th Th5 1 0.74314800 0.87157400 0.99886800 1
Th Th6 1 0.66666700 0.33333300 0.30579400 1
Th Th7 1 0.12842600 0.87157400 0.99886800 1
Th Th8 1 0.45768000 0.91536100 0.29305100 1
Th Th9 1 0.54232000 0.45768000 0.79305100 1
Th Th10 1 0.87157400 0.12842600 0.49886800 1
Th Th11 1 0.12842600 0.25685200 0.99886800 1
Th Th12 1 0.87157400 0.74314800 0.49886800 1
Th Th13 1 0.33333300 0.66666700 0.80579400 1
Ir Ir14 1 0.81291300 0.62582600 0.05348300 1
Ir Ir15 1 0.81291300 0.18708700 0.05348300 1
Ir Ir16 1 0.62582600 0.81291300 0.55348300 1
Ir Ir17 1 0.37417400 0.18708700 0.05348300 1
Ir Ir18 1 0.18708700 0.37417400 0.55348300 1
Ir Ir19 1 0.18708700 0.81291300 0.55348300 1
| # generated using pymatgen
data_Th7Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.08842942
_cell_length_b 10.08842942
_cell_length_c 6.31211100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th7Ir3
_chemical_formula_sum 'Th14 Ir6'
_cell_volume 556.35549145
_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 0.45768000 0.54232000 0.29305100 1.0
Th Th1 1 0.08464000 0.54232000 0.29305100 1.0
Th Th2 1 0.91536000 0.45768000 0.79305100 1.0
Th Th3 1 0.25685200 0.12842600 0.49886800 1.0
Th Th4 1 0.54232000 0.08464000 0.79305100 1.0
Th Th5 1 0.74314800 0.87157400 0.99886800 1.0
Th Th6 1 0.66666667 0.33333333 0.30579400 1.0
Th Th7 1 0.12842600 0.87157400 0.99886800 1.0
Th Th8 1 0.45768000 0.91536000 0.29305100 1.0
Th Th9 1 0.54232000 0.45768000 0.79305100 1.0
Th Th10 1 0.87157400 0.12842600 0.49886800 1.0
Th Th11 1 0.12842600 0.25685200 0.99886800 1.0
Th Th12 1 0.87157400 0.74314800 0.49886800 1.0
Th Th13 1 0.33333333 0.66666667 0.80579400 1.0
Ir Ir14 1 0.81291300 0.62582600 0.05348300 1.0
Ir Ir15 1 0.81291300 0.18708700 0.05348300 1.0
Ir Ir16 1 0.62582600 0.81291300 0.55348300 1.0
Ir Ir17 1 0.37417400 0.18708700 0.05348300 1.0
Ir Ir18 1 0.18708700 0.37417400 0.55348300 1.0
Ir Ir19 1 0.18708700 0.81291300 0.55348300 1.0
| [
[
4.462340559339002,
4.738161167377343,
-1.8816941671842453
],
[
4.462340559339003,
7.9973593899020745,
0.0000045179971681735804
],
[
1.3062850593390005,
0.73947710400806,
5.044209617128501
],
[
3.1632008096520026,
6.492762566776328,
5.044214282783291
],... | [
[
6.312111,
0,
3.8650532660063994e-16
],
[
3.3449578728227015e-15,
8.736836493910134,
-5.04421528487433
],
[
0,
0,
10.088429419999999
]
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.663306 | 0 | 0 | 186 | 186 | [
"Ir",
"Th"
] |
mp-1069330 | mp-1069330 | Nd2AlNi2 | # generated using pymatgen
data_Nd2AlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56002607
_cell_length_b 5.56002607
_cell_length_c 5.56002607
_cell_angle_alpha 135.28349802
_cell_angle_beta 120.57190812
_cell_angle_gamma 77.33699956
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2AlNi2
_chemical_formula_sum 'Nd2 Al1 Ni2'
_cell_volume 101.21537668
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.70481300 0.20481300 0.50000000 1
Nd Nd1 1 0.29518700 0.79518700 0.50000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.73267300 0.50000000 0.23267300 1
Ni Ni4 1 0.26732700 0.50000000 0.76732700 1
| # generated using pymatgen
data_Nd2AlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23003000
_cell_length_b 5.51189400
_cell_length_c 8.68224800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2AlNi2
_chemical_formula_sum 'Nd4 Al2 Ni4'
_cell_volume 202.43075334
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.00000000 0.29518700 1.0
Nd Nd1 1 0.00000000 0.50000000 0.20481300 1.0
Nd Nd2 1 0.00000000 0.50000000 0.79518700 1.0
Nd Nd3 1 0.50000000 0.00000000 0.70481300 1.0
Al Al4 1 0.00000000 0.00000000 0.00000000 1.0
Al Al5 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.50000000 0.26732700 0.00000000 1.0
Ni Ni7 1 0.50000000 0.73267300 0.00000000 1.0
Ni Ni8 1 0.00000000 0.76732700 0.50000000 1.0
Ni Ni9 1 0.00000000 0.23267300 0.50000000 1.0
| [
[
2.7790775109225043,
1.3736136900529305,
1.1964909162286996
],
[
0.009195769664833233,
3.279754141365562,
0.022356833640783797
],
[
0,
0,
0
],
[
1.655604713649026,
1.2439708622696113,
4.025120323646738
],
[
1.1326685669383116,
3.40939696914888... | [
[
3.9120309720915403,
0,
-1.6090890200742274
],
[
-1.123757691504202,
4.6533678314184925,
-2.732089300056289
],
[
0,
0,
5.56002607
]
] | [
60,
60,
13,
28,
28
] | [
1,
1,
1
] | -0.437262 | 0 | 0 | 71 | 71 | [
"Al",
"Nd",
"Ni"
] |
mp-1220768 | mp-1220768 | NaYF4 | # generated using pymatgen
data_NaYF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05958500
_cell_length_b 7.02144985
_cell_length_c 7.02738548
_cell_angle_alpha 61.29245851
_cell_angle_beta 64.52878920
_cell_angle_gamma 64.49521801
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYF4
_chemical_formula_sum 'Na3 Y3 F12'
_cell_volume 227.08163252
_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
Na Na0 1 0.66663700 0.97273000 0.67912600 1
Na Na1 1 0.66357500 0.48847200 0.19484500 1
Na Na2 1 0.33261000 0.92235200 0.41205500 1
Y Y3 1 0.99820700 0.99701600 0.00460300 1
Y Y4 1 0.00129000 0.49888400 0.49948500 1
Y Y5 1 0.33423100 0.41992400 0.91185800 1
F F6 1 0.04969400 0.77891600 0.81636000 1
F F7 1 0.05549000 0.31882700 0.27375600 1
F F8 1 0.35636400 0.50782200 0.54024600 1
F F9 1 0.35481500 0.04680100 0.00438200 1
F F10 1 0.59652300 0.65698200 0.69689400 1
F F11 1 0.59546700 0.20307300 0.15201400 1
F F12 1 0.75436300 0.23467200 0.73276700 1
F F13 1 0.76128900 0.73941200 0.24285300 1
F F14 1 0.25149700 0.12906100 0.63363000 1
F F15 1 0.27684100 0.62950800 0.12664500 1
F F16 1 0.97481300 0.87881900 0.38171100 1
F F17 1 0.97629500 0.38773100 0.88576800 1
| # generated using pymatgen
data_NaYF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05958500
_cell_length_b 7.02144985
_cell_length_c 7.02738548
_cell_angle_alpha 61.29245851
_cell_angle_beta 64.52878920
_cell_angle_gamma 64.49521801
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYF4
_chemical_formula_sum 'Na3 Y3 F12'
_cell_volume 227.08163236
_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
Na Na0 1 0.66666667 0.97273000 0.67912600 1.0
Na Na1 1 0.66357500 0.48847200 0.19484500 1.0
Na Na2 1 0.33261000 0.92235200 0.41205500 1.0
Y Y3 1 0.99820700 0.99701600 0.00460300 1.0
Y Y4 1 0.00129000 0.49888400 0.49948500 1.0
Y Y5 1 0.33423100 0.41992400 0.91185800 1.0
F F6 1 0.04969400 0.77891600 0.81636000 1.0
F F7 1 0.05549000 0.31882700 0.27375600 1.0
F F8 1 0.35636400 0.50782200 0.54024600 1.0
F F9 1 0.35481500 0.04680100 0.00438200 1.0
F F10 1 0.59652300 0.65698200 0.69689400 1.0
F F11 1 0.59546700 0.20307300 0.15201400 1.0
F F12 1 0.75436300 0.23467200 0.73276700 1.0
F F13 1 0.76128900 0.73941200 0.24285300 1.0
F F14 1 0.25149700 0.12906100 0.63363000 1.0
F F15 1 0.27684100 0.62950800 0.12664500 1.0
F F16 1 0.97481300 0.87881900 0.38171100 1.0
F F17 1 0.97629500 0.38773100 0.88576800 1.0
| [
[
5.3417968349504426,
5.745732364253928,
9.790496559891112
],
[
4.4811901547768676,
2.885311833121056,
4.745965251776988
],
[
3.426535108218686,
5.448159034505298,
6.87323533789329
],
[
7.1978341903782725,
5.889185178702204,
5.996256431136624
],
[
... | [
[
5.47060235303992,
0,
2.6059701201546983
],
[
1.742239469935641,
5.906811103033656,
3.3726758247038395
],
[
0,
0,
7.02738548
]
] | [
11,
11,
11,
39,
39,
39,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.967056 | 7.213 | 0.001534 | 1 | 1 | [
"F",
"Na",
"Y"
] |
mp-7534 | mp-7534 | K2Cd2O3 | # generated using pymatgen
data_K2Cd2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72235600
_cell_length_b 6.57101800
_cell_length_c 6.89927082
_cell_angle_alpha 61.81936934
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Cd2O3
_chemical_formula_sum 'K4 Cd4 O6'
_cell_volume 268.63433442
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.34725000 0.84462800 0.91097300 1
K K1 1 0.15275000 0.84462800 0.41097300 1
K K2 1 0.65275000 0.15537200 0.08902700 1
K K3 1 0.84725000 0.15537200 0.58902700 1
Cd Cd4 1 0.12360600 0.33967600 0.92046400 1
Cd Cd5 1 0.37639400 0.33967600 0.42046400 1
Cd Cd6 1 0.87639400 0.66032400 0.07953600 1
Cd Cd7 1 0.62360600 0.66032400 0.57953600 1
O O8 1 0.50000000 0.00000000 0.50000000 1
O O9 1 0.59961600 0.63213000 0.26309500 1
O O10 1 0.09961600 0.36787000 0.23690500 1
O O11 1 0.40038400 0.36787000 0.73690500 1
O O12 1 0.00000000 0.00000000 0.00000000 1
O O13 1 0.90038400 0.63213000 0.76309500 1
| # generated using pymatgen
data_K2Cd2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57101800
_cell_length_b 6.72235600
_cell_length_c 6.89927082
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.18063066
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Cd2O3
_chemical_formula_sum 'K4 Cd4 O6'
_cell_volume 268.63433446
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.84462800 0.65275000 0.08902700 1.0
K K1 1 0.84462800 0.84725000 0.58902700 1.0
K K2 1 0.15537200 0.34725000 0.91097300 1.0
K K3 1 0.15537200 0.15275000 0.41097300 1.0
Cd Cd4 1 0.33967600 0.87639400 0.07953600 1.0
Cd Cd5 1 0.33967600 0.62360600 0.57953600 1.0
Cd Cd6 1 0.66032400 0.12360600 0.92046400 1.0
Cd Cd7 1 0.66032400 0.37639400 0.42046400 1.0
O O8 1 0.00000000 0.50000000 0.50000000 1.0
O O9 1 0.63213000 0.40038400 0.73690500 1.0
O O10 1 0.36787000 0.90038400 0.76309500 1.0
O O11 1 0.36787000 0.59961600 0.26309500 1.0
O O12 1 0.00000000 0.00000000 0.00000000 1.0
O O13 1 0.63213000 0.09961600 0.23690500 1.0
| [
[
4.89217848413887,
2.3343381209999996,
-2.0068127574873373
],
[
4.89217848413887,
1.026839879,
1.4428226525126642
],
[
0.8999317515375104,
4.388017879,
5.802901891846467
],
[
0.8999317515375103,
5.695516121,
2.3532664818464673
],
[
1.9674408364136... | [
[
5.79211023567638,
0,
-3.1031816856408696
],
[
-4.116255879064503e-16,
6.722356,
4.116255879064503e-16
],
[
0,
0,
6.89927082
]
] | [
19,
19,
19,
19,
48,
48,
48,
48,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.421975 | 1.1736 | 0 | 14 | 14 | [
"Cd",
"K",
"O"
] |
mp-1217677 | mp-1217677 | Tb2CuAg | # generated using pymatgen
data_Tb2CuAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53723000
_cell_length_b 3.53723000
_cell_length_c 7.26839600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2CuAg
_chemical_formula_sum 'Tb2 Cu1 Ag1'
_cell_volume 90.94214221
_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 0.50000000 0.50000000 0.26529200 1
Tb Tb1 1 0.50000000 0.50000000 0.73470800 1
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Tb2CuAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53723000
_cell_length_b 3.53723000
_cell_length_c 7.26839600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2CuAg
_chemical_formula_sum 'Tb2 Cu1 Ag1'
_cell_volume 90.94214221
_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 0.50000000 0.50000000 0.26529200 1.0
Tb Tb1 1 0.50000000 0.50000000 0.73470800 1.0
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.768615,
1.768615,
1.928247311632
],
[
1.768615,
1.768615,
5.340148688368
],
[
0,
0,
3.634198
],
[
0,
0,
0
]
] | [
[
3.53723,
0,
2.1659286986739962e-16
],
[
-2.1659286986739962e-16,
3.53723,
2.1659286986739962e-16
],
[
0,
0,
7.268396
]
] | [
65,
65,
29,
47
] | [
1,
1,
1
] | -0.275844 | 0 | 0 | 123 | 123 | [
"Ag",
"Cu",
"Tb"
] |
mp-1174821 | mp-1174821 | Li6Mn3CoO10 | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93222900
_cell_length_b 5.97507126
_cell_length_c 10.39209236
_cell_angle_alpha 97.51578801
_cell_angle_beta 96.90896849
_cell_angle_gamma 92.72072229
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Mn3CoO10
_chemical_formula_sum 'Li6 Mn3 Co1 O10'
_cell_volume 178.82751681
_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 0.99028600 0.48709000 0.98185600 1
Li Li1 1 0.60411900 0.29819900 0.20149600 1
Li Li2 1 0.40048900 0.70095800 0.80049600 1
Li Li3 1 0.80865500 0.90958400 0.61272700 1
Li Li4 1 0.19739500 0.10306100 0.40067700 1
Li Li5 1 0.39953100 0.20016500 0.79868900 1
Mn Mn6 1 0.98910700 0.00486200 0.99095200 1
Mn Mn7 1 0.80868100 0.39663900 0.60700900 1
Mn Mn8 1 0.59672600 0.79974700 0.20279900 1
Co Co9 1 0.21196800 0.59620100 0.40094900 1
O O10 1 0.51127800 0.22147700 0.99981000 1
O O11 1 0.05474400 0.03734400 0.19236200 1
O O12 1 0.88805300 0.45040800 0.78485400 1
O O13 1 0.31788800 0.62082900 0.59160800 1
O O14 1 0.66785400 0.83498000 0.39942300 1
O O15 1 0.47631800 0.77844000 0.00477300 1
O O16 1 0.13706700 0.55954800 0.20847800 1
O O17 1 0.90994700 0.95282600 0.81334800 1
O O18 1 0.28651800 0.18081500 0.59900300 1
O O19 1 0.74337400 0.36682600 0.40869100 1
| # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93222900
_cell_length_b 5.97507126
_cell_length_c 10.39209236
_cell_angle_alpha 97.51578801
_cell_angle_beta 96.90896849
_cell_angle_gamma 92.72072229
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Mn3CoO10
_chemical_formula_sum 'Li6 Mn3 Co1 O10'
_cell_volume 178.82751666
_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 0.99028600 0.48709000 0.98185600 1.0
Li Li1 1 0.60411900 0.29819900 0.20149600 1.0
Li Li2 1 0.40048900 0.70095800 0.80049600 1.0
Li Li3 1 0.80865500 0.90958400 0.61272700 1.0
Li Li4 1 0.19739500 0.10306100 0.40067700 1.0
Li Li5 1 0.39953100 0.20016500 0.79868900 1.0
Mn Mn6 1 0.98910700 0.00486200 0.99095200 1.0
Mn Mn7 1 0.80868100 0.39663900 0.60700900 1.0
Mn Mn8 1 0.59672600 0.79974700 0.20279900 1.0
Co Co9 1 0.21196800 0.59620100 0.40094900 1.0
O O10 1 0.51127800 0.22147700 0.99981000 1.0
O O11 1 0.05474400 0.03734400 0.19236200 1.0
O O12 1 0.88805300 0.45040800 0.78485400 1.0
O O13 1 0.31788800 0.62082900 0.59160800 1.0
O O14 1 0.66785400 0.83498000 0.39942300 1.0
O O15 1 0.47631800 0.77844000 0.00477300 1.0
O O16 1 0.13706700 0.55954800 0.20847800 1.0
O O17 1 0.90994700 0.95282600 0.81334800 1.0
O O18 1 0.28651800 0.18081500 0.59900300 1.0
O O19 1 0.74337400 0.36682600 0.40869100 1.0
| [
[
2.697371831822626,
2.87943845907187,
9.473562034725465
],
[
1.645117885130379,
1.7628070152472282,
1.6478244014928467
],
[
0.8991551622921229,
4.1437217421710555,
7.629742480045293
],
[
2.007939652393105,
5.377016878516141,
5.371410939658898
],
[
... | [
[
2.9109366917965147,
0,
-0.3527243751057784
],
[
-0.3803979160930776,
5.911512162170994,
-0.7815356319544519
],
[
0,
0,
10.39209236
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.021076 | 0.7349 | 0.069463 | 1 | 1 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-979417 | mp-979417 | DyYCd2 | # generated using pymatgen
data_DyYCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30852214
_cell_length_b 5.30852214
_cell_length_c 5.30852214
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyYCd2
_chemical_formula_sum 'Dy1 Y1 Cd2'
_cell_volume 105.78056930
_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
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_DyYCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50738401
_cell_length_b 7.50738401
_cell_length_c 7.50738401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyYCd2
_chemical_formula_sum 'Dy4 Y4 Cd8'
_cell_volume 423.12227829
_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
Y Y4 1 0.00000000 0.00000000 0.00000000 1.0
Y Y5 1 0.00000000 0.50000000 0.50000000 1.0
Y Y6 1 0.50000000 0.00000000 0.50000000 1.0
Y Y7 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd8 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd9 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd10 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd11 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd12 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd13 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd14 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
3.0648766865280885,
2.1671950885445668,
5.308522139999998
],
[
0,
0,
0
],
[
1.5324383432640445,
1.0835975442722836,
2.6542610699999996
],
[
4.597315029792133,
3.250792632816851,
7.96278321
]
] | [
[
4.597315029792132,
0,
2.6542610699999996
],
[
1.5324383432640454,
4.334390177089134,
2.6542610699999996
],
[
0,
0,
5.30852214
]
] | [
66,
39,
48,
48
] | [
1,
1,
1
] | -0.331922 | 0 | 0.005005 | 225 | 225 | [
"Dy",
"Y",
"Cd"
] |
mp-1246089 | mp-1246089 | Sr4VN4 | # generated using pymatgen
data_Sr4VN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15021583
_cell_length_b 6.40283834
_cell_length_c 9.41086063
_cell_angle_alpha 78.29641296
_cell_angle_beta 77.96278050
_cell_angle_gamma 75.99387224
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4VN4
_chemical_formula_sum 'Sr8 V2 N8'
_cell_volume 347.10166499
_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 0.76123400 0.58517900 0.13069700 1
Sr Sr1 1 0.23876600 0.41482100 0.86930300 1
Sr Sr2 1 0.71138700 0.16003400 0.99127900 1
Sr Sr3 1 0.28861300 0.83996600 0.00872100 1
Sr Sr4 1 0.76642600 0.40286000 0.61443700 1
Sr Sr5 1 0.23357400 0.59714000 0.38556300 1
Sr Sr6 1 0.24330200 0.94596200 0.62466800 1
Sr Sr7 1 0.75669800 0.05403800 0.37533200 1
V V8 1 0.75672100 0.80846900 0.76970600 1
V V9 1 0.24327900 0.19153100 0.23029400 1
N N10 1 0.90512100 0.76739400 0.58341300 1
N N11 1 0.09487900 0.23260600 0.41658700 1
N N12 1 0.97065200 0.81347800 0.88306900 1
N N13 1 0.02934800 0.18652200 0.11693100 1
N N14 1 0.62789000 0.57415200 0.84722500 1
N N15 1 0.37211000 0.42584800 0.15277500 1
N N16 1 0.46871900 0.93843200 0.21854900 1
N N17 1 0.53128100 0.06156800 0.78145100 1
| # generated using pymatgen
data_Sr4VN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15021583
_cell_length_b 6.40283834
_cell_length_c 9.41086063
_cell_angle_alpha 78.29641296
_cell_angle_beta 77.96278050
_cell_angle_gamma 75.99387224
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4VN4
_chemical_formula_sum 'Sr8 V2 N8'
_cell_volume 347.10166501
_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 0.76123400 0.58517900 0.13069700 1.0
Sr Sr1 1 0.23876600 0.41482100 0.86930300 1.0
Sr Sr2 1 0.71138700 0.16003400 0.99127900 1.0
Sr Sr3 1 0.28861300 0.83996600 0.00872100 1.0
Sr Sr4 1 0.76642600 0.40286000 0.61443700 1.0
Sr Sr5 1 0.23357400 0.59714000 0.38556300 1.0
Sr Sr6 1 0.24330200 0.94596200 0.62466800 1.0
Sr Sr7 1 0.75669800 0.05403800 0.37533200 1.0
V V8 1 0.75672100 0.80846900 0.76970600 1.0
V V9 1 0.24327900 0.19153100 0.23029400 1.0
N N10 1 0.90512100 0.76739400 0.58341300 1.0
N N11 1 0.09487900 0.23260600 0.41658700 1.0
N N12 1 0.97065200 0.81347800 0.88306900 1.0
N N13 1 0.02934800 0.18652200 0.11693100 1.0
N N14 1 0.62789000 0.57415200 0.84722500 1.0
N N15 1 0.37211000 0.42584800 0.15277500 1.0
N N16 1 0.46871900 0.93843200 0.21854900 1.0
N N17 1 0.53128100 0.06156800 0.78145100 1.0
| [
[
5.343956705398076,
3.5882393029584434,
2.966371591830078
],
[
1.9785688458787778,
2.543626849036832,
9.025905225430419
],
[
4.488234148734001,
0.981307067768412,
10.449073410285845
],
[
2.8342914025428527,
5.150559084226863,
1.5432034069746532
],
[
... | [
[
6.014986940600599,
0,
1.2826093949394086
],
[
1.3075386106762559,
6.1318661519952755,
1.2988067923210886
],
[
0,
0,
9.41086063
]
] | [
38,
38,
38,
38,
38,
38,
38,
38,
23,
23,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.036978 | 0.0905 | 0.054374 | 2 | 2 | [
"N",
"Sr",
"V"
] |
mp-980757 | mp-980757 | Sm5Sb3 | # generated using pymatgen
data_Sm5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19217606
_cell_length_b 9.19217606
_cell_length_c 6.44016900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000042
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm5Sb3
_chemical_formula_sum 'Sm10 Sb6'
_cell_volume 471.26432172
_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 0.24852800 0.00000000 0.25000000 1
Sm Sm1 1 0.75147200 0.00000000 0.75000000 1
Sm Sm2 1 0.00000000 0.24852800 0.25000000 1
Sm Sm3 1 0.75147200 0.75147200 0.25000000 1
Sm Sm4 1 0.24852800 0.24852800 0.75000000 1
Sm Sm5 1 0.00000000 0.75147200 0.75000000 1
Sm Sm6 1 0.33333300 0.66666700 0.00000000 1
Sm Sm7 1 0.66666700 0.33333300 0.50000000 1
Sm Sm8 1 0.66666700 0.33333300 0.00000000 1
Sm Sm9 1 0.33333300 0.66666700 0.50000000 1
Sb Sb10 1 0.61282000 0.00000000 0.25000000 1
Sb Sb11 1 0.38718000 0.00000000 0.75000000 1
Sb Sb12 1 0.00000000 0.61282000 0.25000000 1
Sb Sb13 1 0.38718000 0.38718000 0.25000000 1
Sb Sb14 1 0.61282000 0.61282000 0.75000000 1
Sb Sb15 1 0.00000000 0.38718000 0.75000000 1
| # generated using pymatgen
data_Sm5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19217606
_cell_length_b 9.19217606
_cell_length_c 6.44016900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm5Sb3
_chemical_formula_sum 'Sm10 Sb6'
_cell_volume 471.26432385
_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 0.24852800 0.00000000 0.25000000 1.0
Sm Sm1 1 0.75147200 0.00000000 0.75000000 1.0
Sm Sm2 1 0.00000000 0.24852800 0.25000000 1.0
Sm Sm3 1 0.75147200 0.75147200 0.25000000 1.0
Sm Sm4 1 0.24852800 0.24852800 0.75000000 1.0
Sm Sm5 1 0.00000000 0.75147200 0.75000000 1.0
Sm Sm6 1 0.33333333 0.66666667 0.00000000 1.0
Sm Sm7 1 0.66666667 0.33333333 0.50000000 1.0
Sm Sm8 1 0.66666667 0.33333333 0.00000000 1.0
Sm Sm9 1 0.33333333 0.66666667 0.50000000 1.0
Sb Sb10 1 0.61282000 0.00000000 0.25000000 1.0
Sb Sb11 1 0.38718000 0.00000000 0.75000000 1.0
Sb Sb12 1 0.00000000 0.61282000 0.25000000 1.0
Sb Sb13 1 0.38718000 0.38718000 0.25000000 1.0
Sb Sb14 1 0.61282000 0.61282000 0.75000000 1.0
Sb Sb15 1 0.00000000 0.38718000 0.75000000 1.0
| [
[
4.8301267500000025,
5.982211551248932,
3.453831507932061
],
[
1.6100422500000007,
1.978446399079134,
1.1422565804226081
],
[
4.8301267500000025,
7.9606579503280654,
-2.311574839805649
],
[
4.830126750000001,
1.978446399079134,
8.049919508582928
],
[
... | [
[
6.440169,
0,
3.9434661759090055e-16
],
[
3.0477925851489997e-15,
7.9606579503280654,
-4.5960879716453285
],
[
0,
0,
9.19217606
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.033956 | 0 | 0 | 193 | 193 | [
"Sb",
"Sm"
] |
mp-20998 | mp-20998 | LiCaPb | # generated using pymatgen
data_LiCaPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98987654
_cell_length_b 4.98987654
_cell_length_c 10.98486100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000715
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCaPb
_chemical_formula_sum 'Li3 Ca3 Pb3'
_cell_volume 236.86711304
_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 0.66666700 0.33333300 0.80381300 1
Li Li1 1 0.33333300 0.66666700 0.50000000 1
Li Li2 1 0.66666700 0.33333300 0.19618700 1
Ca Ca3 1 0.00000000 0.00000000 0.33382300 1
Ca Ca4 1 0.00000000 0.00000000 0.66617700 1
Ca Ca5 1 0.00000000 0.00000000 0.00000000 1
Pb Pb6 1 0.33333300 0.66666700 0.15571600 1
Pb Pb7 1 0.33333300 0.66666700 0.84428400 1
Pb Pb8 1 0.66666700 0.33333300 0.50000000 1
| # generated using pymatgen
data_LiCaPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98987654
_cell_length_b 4.98987654
_cell_length_c 10.98486100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCaPb
_chemical_formula_sum 'Li3 Ca3 Pb3'
_cell_volume 236.86713020
_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 0.66666667 0.33333333 0.80381300 1.0
Li Li1 1 0.33333333 0.66666667 0.50000000 1.0
Li Li2 1 0.66666667 0.33333333 0.19618700 1.0
Ca Ca3 1 0.00000000 0.00000000 0.33382300 1.0
Ca Ca4 1 0.00000000 0.00000000 0.66617700 1.0
Ca Ca5 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb6 1 0.33333333 0.66666667 0.15571600 1.0
Pb Pb7 1 0.33333333 0.66666667 0.84428400 1.0
Pb Pb8 1 0.66666667 0.33333333 0.50000000 1.0
| [
[
-5.569848284938317e-17,
2.8809066673739743,
2.1550869250070006
],
[
2.4949380003664965,
1.4404533336869871,
5.492430500000001
],
[
-5.569848284938317e-17,
2.8809066673739743,
8.829774074993
],
[
0,
0,
7.317861746397001
],
[
0,
0,
3.666999... | [
[
4.989876000732993,
0,
1.4135168288296455e-15
],
[
-2.494938000366496,
4.321360001060961,
3.055418166425734e-16
],
[
0,
0,
10.984861
]
] | [
3,
3,
3,
20,
20,
20,
82,
82,
82
] | [
1,
1,
1
] | -0.474583 | 0 | 0 | 187 | 187 | [
"Li",
"Ca",
"Pb"
] |
mp-864943 | mp-864943 | MnBe2Ir | # generated using pymatgen
data_MnBe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92559946
_cell_length_b 3.92559946
_cell_length_c 3.92559946
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnBe2Ir
_chemical_formula_sum 'Mn1 Be2 Ir1'
_cell_volume 42.77627456
_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
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Be Be1 1 0.75000000 0.75000000 0.75000000 1
Be Be2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_MnBe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55163600
_cell_length_b 5.55163600
_cell_length_c 5.55163600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnBe2Ir
_chemical_formula_sum 'Mn4 Be8 Ir4'
_cell_volume 171.10509794
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Be Be4 1 0.75000000 0.25000000 0.25000000 1.0
Be Be5 1 0.75000000 0.25000000 0.75000000 1.0
Be Be6 1 0.75000000 0.75000000 0.75000000 1.0
Be Be7 1 0.75000000 0.75000000 0.25000000 1.0
Be Be8 1 0.25000000 0.25000000 0.75000000 1.0
Be Be9 1 0.25000000 0.25000000 0.25000000 1.0
Be Be10 1 0.25000000 0.75000000 0.25000000 1.0
Be Be11 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir12 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
1.1332229524808242,
0.8013096342954313,
1.96279973
],
[
3.3996688574424727,
2.403928902886295,
5.8883991899999995
],
[
2.2664459049616488,
1.6026192685908633,
3.9255994599999995
]
] | [
[
3.3996688574424736,
0,
1.9627997300000002
],
[
1.1332229524808237,
3.2052385371817267,
1.96279973
],
[
0,
0,
3.925599459999999
]
] | [
25,
4,
4,
77
] | [
1,
1,
1
] | -0.452841 | 0 | 0 | 225 | 225 | [
"Mn",
"Be",
"Ir"
] |
mp-1092225 | mp-1092225 | CeLuS3 | # generated using pymatgen
data_CeLuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58230837
_cell_length_b 6.58230837
_cell_length_c 9.48585800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.87507313
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeLuS3
_chemical_formula_sum 'Ce2 Lu2 S6'
_cell_volume 230.56602089
_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 0.74802900 0.25197100 0.25000000 1
Ce Ce1 1 0.25197100 0.74802900 0.75000000 1
Lu Lu2 1 0.00000000 0.00000000 0.50000000 1
Lu Lu3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.64171800 0.35828200 0.56423800 1
S S5 1 0.64171800 0.35828200 0.93576200 1
S S6 1 0.35828200 0.64171800 0.06423800 1
S S7 1 0.35828200 0.64171800 0.43576200 1
S S8 1 0.08753600 0.91246400 0.25000000 1
S S9 1 0.91246400 0.08753600 0.75000000 1
| # generated using pymatgen
data_CeLuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86268400
_cell_length_b 12.58518201
_cell_length_c 9.48585800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeLuS3
_chemical_formula_sum 'Ce4 Lu4 S12'
_cell_volume 461.13204252
_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 0.25197100 0.75000000 1.0
Ce Ce1 1 0.50000000 0.24802900 0.25000000 1.0
Ce Ce2 1 0.50000000 0.75197100 0.75000000 1.0
Ce Ce3 1 0.00000000 0.74802900 0.25000000 1.0
Lu Lu4 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu7 1 0.50000000 0.50000000 0.50000000 1.0
S S8 1 0.00000000 0.35828200 0.06423800 1.0
S S9 1 0.00000000 0.35828200 0.43576200 1.0
S S10 1 0.50000000 0.14171800 0.56423800 1.0
S S11 1 0.50000000 0.14171800 0.93576200 1.0
S S12 1 0.50000000 0.41246400 0.75000000 1.0
S S13 1 0.00000000 0.08753600 0.25000000 1.0
S S14 1 0.50000000 0.85828200 0.06423800 1.0
S S15 1 0.50000000 0.85828200 0.43576200 1.0
S S16 1 0.00000000 0.64171800 0.56423800 1.0
S S17 1 0.00000000 0.64171800 0.93576200 1.0
S S18 1 0.00000000 0.91246400 0.75000000 1.0
S S19 1 0.50000000 0.58753600 0.25000000 1.0
| [
[
-3.111652353176215e-16,
3.171100896006896,
7.114393500000001
],
[
1.9313420016737726,
3.1214901085271505,
2.3714645000000023
],
[
0,
0,
4.742929
],
[
0,
0,
0
],
[
-7.764405987912828e-16,
4.509044180572935,
4.1335764537960005
],
[
... | [
[
3.862684003347548,
0,
1.0942093235144075e-15
],
[
-1.9313420016737755,
6.292591004534047,
4.0305014381606664e-16
],
[
0,
0,
9.485858
]
] | [
58,
58,
71,
71,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.34861 | 0 | 0.01057 | 63 | 63 | [
"Ce",
"Lu",
"S"
] |
mp-1185947 | mp-1185947 | MgSc | # generated using pymatgen
data_MgSc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36279900
_cell_length_b 5.19868000
_cell_length_c 5.34891400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSc
_chemical_formula_sum 'Mg2 Sc2'
_cell_volume 93.51033452
_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 0.50000000 0.75000000 0.19458800 1
Mg Mg1 1 0.50000000 0.25000000 0.80541200 1
Sc Sc2 1 0.00000000 0.75000000 0.69595300 1
Sc Sc3 1 0.00000000 0.25000000 0.30404700 1
| # generated using pymatgen
data_MgSc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36279900
_cell_length_b 5.19868000
_cell_length_c 5.34891400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSc
_chemical_formula_sum 'Mg2 Sc2'
_cell_volume 93.51033452
_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 0.50000000 0.75000000 0.80541200 1.0
Mg Mg1 1 0.50000000 0.25000000 0.19458800 1.0
Sc Sc2 1 0.00000000 0.75000000 0.30404700 1.0
Sc Sc3 1 0.00000000 0.25000000 0.69595300 1.0
| [
[
1.6813994999999997,
3.8990100000000005,
1.0408344774320004
],
[
1.6813995,
1.29967,
4.308079522568
],
[
-2.387455058171761e-16,
3.8990100000000005,
3.722592745042
],
[
-7.958183527239204e-17,
1.29967,
1.626321254958
]
] | [
[
3.362799,
0,
2.05912051576296e-16
],
[
-3.1832734108956815e-16,
5.19868,
3.1832734108956815e-16
],
[
0,
0,
5.348914
]
] | [
12,
12,
21,
21
] | [
1,
1,
1
] | -0.023032 | 0 | 0.017009 | 51 | 51 | [
"Mg",
"Sc"
] |
mp-1184932 | mp-1184932 | In3Pb | # generated using pymatgen
data_In3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93452764
_cell_length_b 6.93452764
_cell_length_c 5.55446300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999660
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3Pb
_chemical_formula_sum 'In6 Pb2'
_cell_volume 231.31643597
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.16441900 0.32883900 0.25000000 1
In In1 1 0.67116100 0.83558100 0.25000000 1
In In2 1 0.16441900 0.83558100 0.25000000 1
In In3 1 0.83558100 0.67116100 0.75000000 1
In In4 1 0.32883900 0.16441900 0.75000000 1
In In5 1 0.83558100 0.16441900 0.75000000 1
Pb Pb6 1 0.33333300 0.66666700 0.75000000 1
Pb Pb7 1 0.66666700 0.33333300 0.25000000 1
| # generated using pymatgen
data_In3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93452764
_cell_length_b 6.93452764
_cell_length_c 5.55446300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3Pb
_chemical_formula_sum 'In6 Pb2'
_cell_volume 231.31642780
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.16441950 0.32883900 0.25000000 1.0
In In1 1 0.67116100 0.83558050 0.25000000 1.0
In In2 1 0.16441950 0.83558050 0.25000000 1.0
In In3 1 0.83558050 0.67116100 0.75000000 1.0
In In4 1 0.32883900 0.16441950 0.75000000 1.0
In In5 1 0.83558050 0.16441950 0.75000000 1.0
Pb Pb6 1 0.33333333 0.66666667 0.75000000 1.0
Pb Pb7 1 0.66666667 0.33333333 0.25000000 1.0
| [
[
4.165847250000002,
5.0180627321871665,
-1.757005033188448
],
[
4.1658472500000014,
1.9748351515768021,
0.000003350074747129731
],
[
4.165847250000002,
5.0180627321871665,
1.757011372160433
],
[
1.3886157500000005,
0.9874145730497483,
5.224268496816261
... | [
[
5.554463,
0,
3.4011276669662027e-16
],
[
2.299238243294622e-15,
6.005477305236916,
-3.467264176372187
],
[
0,
0,
6.93452764
]
] | [
49,
49,
49,
49,
49,
49,
82,
82
] | [
1,
1,
1
] | 0.042663 | 0 | 0.044425 | 194 | 194 | [
"In",
"Pb"
] |
mp-1245625 | mp-1245625 | Mg(ZnN)2 | # generated using pymatgen
data_Mg(ZnN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34733100
_cell_length_b 3.34733872
_cell_length_c 5.82835000
_cell_angle_alpha 89.99999772
_cell_angle_beta 89.99993627
_cell_angle_gamma 120.00009821
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(ZnN)2
_chemical_formula_sum 'Mg1 Zn2 N2'
_cell_volume 56.55540892
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.66666700 0.33333400 0.34576600 1
Zn Zn2 1 0.33333300 0.66666600 0.65423400 1
N N3 1 0.66666700 0.33333300 0.76936900 1
N N4 1 0.33333300 0.66666700 0.23063100 1
| # generated using pymatgen
data_Mg(ZnN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34733486
_cell_length_b 3.34733486
_cell_length_c 5.82835000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(ZnN)2
_chemical_formula_sum 'Mg1 Zn2 N2'
_cell_volume 56.55546484
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.66666667 0.33333333 0.34576600 1.0
Zn Zn2 1 0.33333333 0.66666667 0.65423400 1.0
N N3 1 0.66666667 0.33333333 0.76936900 1.0
N N4 1 0.33333333 0.66666667 0.23063100 1.0
| [
[
0,
0,
0
],
[
3.34732474439763,
1.932585638752321,
3.8131097870091493
],
[
1.673662372198815,
0.9662928193761604,
2.015247792654575
],
[
3.34732474439763,
1.932585638752321,
1.3442032419591492
],
[
1.673662372198815,
0.9662928193761604,
4.... | [
[
3.347329891073316,
0,
0.000003856433035655228
],
[
1.6736572255231288,
2.898878458128481,
0.0000037232306877695775
],
[
0,
0,
5.82835
]
] | [
12,
30,
30,
7,
7
] | [
1,
1,
1
] | -0.313707 | 0 | 0.006096 | 164 | 164 | [
"Mg",
"N",
"Zn"
] |
mp-755940 | mp-755940 | Mn3OF5 | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84930400
_cell_length_b 4.86634700
_cell_length_c 9.84773700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3OF5
_chemical_formula_sum 'Mn6 O2 F10'
_cell_volume 232.39079716
_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
Mn Mn0 1 0.77704300 0.02194300 0.00000000 1
Mn Mn1 1 0.75427000 0.98500500 0.34161300 1
Mn Mn2 1 0.75427000 0.98500500 0.65838700 1
Mn Mn3 1 0.24573000 0.48500500 0.84161300 1
Mn Mn4 1 0.24573000 0.48500500 0.15838700 1
Mn Mn5 1 0.22295700 0.52194300 0.50000000 1
O O6 1 0.93038300 0.80587600 0.50000000 1
O O7 1 0.06961700 0.30587600 0.00000000 1
F F8 1 0.95486200 0.80458300 0.16763300 1
F F9 1 0.95486200 0.80458300 0.83236700 1
F F10 1 0.04513800 0.30458300 0.33236700 1
F F11 1 0.04513800 0.30458300 0.66763300 1
F F12 1 0.47168200 0.71108200 0.00000000 1
F F13 1 0.43535000 0.69081000 0.32358100 1
F F14 1 0.43535000 0.69081000 0.67641900 1
F F15 1 0.56465000 0.19081000 0.17641900 1
F F16 1 0.52831800 0.21108200 0.50000000 1
F F17 1 0.56465000 0.19081000 0.82358100 1
| # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84930400
_cell_length_b 4.86634700
_cell_length_c 9.84773700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3OF5
_chemical_formula_sum 'Mn6 O2 F10'
_cell_volume 232.39079716
_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
Mn Mn0 1 0.77704300 0.02194300 0.00000000 1.0
Mn Mn1 1 0.75427000 0.98500500 0.34161300 1.0
Mn Mn2 1 0.75427000 0.98500500 0.65838700 1.0
Mn Mn3 1 0.24573000 0.48500500 0.84161300 1.0
Mn Mn4 1 0.24573000 0.48500500 0.15838700 1.0
Mn Mn5 1 0.22295700 0.52194300 0.50000000 1.0
O O6 1 0.93038300 0.80587600 0.50000000 1.0
O O7 1 0.06961700 0.30587600 0.00000000 1.0
F F8 1 0.95486200 0.80458300 0.16763300 1.0
F F9 1 0.95486200 0.80458300 0.83236700 1.0
F F10 1 0.04513800 0.30458300 0.33236700 1.0
F F11 1 0.04513800 0.30458300 0.66763300 1.0
F F12 1 0.47168200 0.71108200 0.00000000 1.0
F F13 1 0.43535000 0.69081000 0.32358100 1.0
F F14 1 0.43535000 0.69081000 0.67641900 1.0
F F15 1 0.56465000 0.19081000 0.17641900 1.0
F F16 1 0.52831800 0.21108200 0.50000000 1.0
F F17 1 0.56465000 0.19081000 0.82358100 1.0
| [
[
3.768117728072,
0.106782252221,
2.3726919289409825e-16
],
[
3.6576845280799994,
4.793376126735001,
3.3641149797810006
],
[
3.6576845280799994,
4.793376126735001,
6.483622020219
],
[
1.1916194719199997,
2.360202626735,
8.287983479781001
],
[
1.191... | [
[
4.849304,
0,
2.969342310846228e-16
],
[
-2.9797781385451624e-16,
4.866347,
2.9797781385451624e-16
],
[
0,
0,
9.847737
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.712281 | 0.385 | 0.062294 | 31 | 31 | [
"F",
"Mn",
"O"
] |
mp-561619 | mp-561619 | CsLuS2 | # generated using pymatgen
data_CsLuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34884542
_cell_length_b 8.34884542
_cell_length_c 8.34884547
_cell_angle_alpha 27.92501260
_cell_angle_beta 27.92501260
_cell_angle_gamma 27.92501296
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsLuS2
_chemical_formula_sum 'Cs1 Lu1 S2'
_cell_volume 112.71738945
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1
S S2 1 0.77359000 0.77359000 0.77359000 1
S S3 1 0.22641000 0.22641000 0.22641000 1
| # generated using pymatgen
data_CsLuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02893398
_cell_length_b 4.02893398
_cell_length_c 24.05477196
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsLuS2
_chemical_formula_sum 'Cs3 Lu3 S6'
_cell_volume 338.15216956
_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
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
Cs Cs1 1 0.66666667 0.33333333 0.33333333 1.0
Cs Cs2 1 0.33333333 0.66666667 0.66666667 1.0
Lu Lu3 1 0.33333333 0.66666667 0.16666667 1.0
Lu Lu4 1 1.00000000 1.00000000 0.50000000 1.0
Lu Lu5 1 0.66666667 0.33333333 0.83333333 1.0
S S6 1 0.66666667 0.33333333 0.10692333 1.0
S S7 1 0.00000000 0.00000000 0.22641000 1.0
S S8 1 0.33333333 0.66666667 0.44025667 1.0
S S9 1 0.66666667 0.33333333 0.55974333 1.0
S S10 1 0.00000000 0.00000000 0.77359000 1.0
S S11 1 0.33333333 0.66666667 0.89307667 1.0
| [
[
0,
0,
0
],
[
2.8719949132252416,
1.7265115094407695,
5.14655174199661
],
[
4.443493089843829,
2.671224077176569,
7.174844865633114
],
[
1.3004967366066538,
0.781798941704969,
3.1182586183601044
]
] | [
[
3.9098943811194817,
0,
0.9721290069966089
],
[
1.8340954453310014,
3.453023018881538,
0.9721290069966089
],
[
0,
0,
8.34884547
]
] | [
55,
71,
16,
16
] | [
1,
1,
1
] | -2.051873 | 2.2054 | 0.002039 | 166 | 166 | [
"Cs",
"Lu",
"S"
] |
mp-29989 | mp-29989 | Sm3(SiIr)2 | # generated using pymatgen
data_Sm3(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71374146
_cell_length_b 5.71374146
_cell_length_c 13.41343100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.59516640
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3(SiIr)2
_chemical_formula_sum 'Sm6 Si4 Ir4'
_cell_volume 295.30844609
_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 0.77297300 0.22702700 0.60386900 1
Sm Sm1 1 0.51734300 0.48265700 0.25000000 1
Sm Sm2 1 0.22702700 0.77297300 0.39613100 1
Sm Sm3 1 0.77297300 0.22702700 0.89613100 1
Sm Sm4 1 0.48265700 0.51734300 0.75000000 1
Sm Sm5 1 0.22702700 0.77297300 0.10386900 1
Si Si6 1 0.06065100 0.93934900 0.58863800 1
Si Si7 1 0.06065100 0.93934900 0.91136200 1
Si Si8 1 0.93934900 0.06065100 0.41136200 1
Si Si9 1 0.93934900 0.06065100 0.08863800 1
Ir Ir10 1 0.81482900 0.18517100 0.25000000 1
Ir Ir11 1 0.18517100 0.81482900 0.75000000 1
Ir Ir12 1 0.50000000 0.50000000 0.00000000 1
Ir Ir13 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Sm3(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13290800
_cell_length_b 10.65393999
_cell_length_c 13.41343100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3(SiIr)2
_chemical_formula_sum 'Sm12 Si8 Ir8'
_cell_volume 590.61689134
_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 0.22702700 0.10386900 1.0
Sm Sm1 1 0.00000000 0.48265700 0.75000000 1.0
Sm Sm2 1 0.50000000 0.27297300 0.89613100 1.0
Sm Sm3 1 0.00000000 0.22702700 0.39613100 1.0
Sm Sm4 1 0.50000000 0.01734300 0.25000000 1.0
Sm Sm5 1 0.50000000 0.27297300 0.60386900 1.0
Sm Sm6 1 0.50000000 0.72702700 0.10386900 1.0
Sm Sm7 1 0.50000000 0.98265700 0.75000000 1.0
Sm Sm8 1 0.00000000 0.77297300 0.89613100 1.0
Sm Sm9 1 0.50000000 0.72702700 0.39613100 1.0
Sm Sm10 1 0.00000000 0.51734300 0.25000000 1.0
Sm Sm11 1 0.00000000 0.77297300 0.60386900 1.0
Si Si12 1 0.50000000 0.43934900 0.08863800 1.0
Si Si13 1 0.50000000 0.43934900 0.41136200 1.0
Si Si14 1 0.00000000 0.06065100 0.91136200 1.0
Si Si15 1 0.00000000 0.06065100 0.58863800 1.0
Si Si16 1 0.00000000 0.93934900 0.08863800 1.0
Si Si17 1 0.00000000 0.93934900 0.41136200 1.0
Si Si18 1 0.50000000 0.56065100 0.91136200 1.0
Si Si19 1 0.50000000 0.56065100 0.58863800 1.0
Ir Ir20 1 0.00000000 0.18517100 0.75000000 1.0
Ir Ir21 1 0.50000000 0.31482900 0.25000000 1.0
Ir Ir22 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir23 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir24 1 0.50000000 0.68517100 0.75000000 1.0
Ir Ir25 1 0.00000000 0.81482900 0.25000000 1.0
Ir Ir26 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir27 1 0.00000000 0.50000000 0.00000000 1.0
| [
[
2.857522228289891e-17,
2.418732034813633,
5.313475835461002
],
[
-3.4123191121296207e-16,
5.142198715249919,
10.06007325
],
[
2.066453998417634,
2.9082379617366296,
8.099955164539
],
[
2.857522228289891e-17,
2.418732034813633,
1.3932396645390002
],
[... | [
[
4.132907996835269,
0,
1.1707575508235305e-15
],
[
-2.066453998417635,
5.326969996550262,
3.4986575950722623e-16
],
[
0,
0,
13.413431
]
] | [
62,
62,
62,
62,
62,
62,
14,
14,
14,
14,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.928167 | 0 | 0 | 63 | 63 | [
"Ir",
"Si",
"Sm"
] |
mp-685145 | mp-685145 | BN | # generated using pymatgen
data_BN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12051319
_cell_length_b 3.71713314
_cell_length_c 2.51264253
_cell_angle_alpha 80.28599965
_cell_angle_beta 62.76916965
_cell_angle_gamma 36.94483069
_symmetry_Int_Tables_number 1
_chemical_formula_structural BN
_chemical_formula_sum 'B1 N1'
_cell_volume 19.11965805
_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
B B0 1 0.00017500 0.99982500 0.00017500 1
N N1 1 0.66652500 0.33347500 0.66652500 1
| # generated using pymatgen
data_BN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51070600
_cell_length_b 4.35314200
_cell_length_c 6.99747601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BN
_chemical_formula_sum 'B4 N4'
_cell_volume 76.47863244
_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
B B0 1 0.00000000 0.99982500 0.00000000 1.0
B B1 1 0.00000000 0.49982500 0.50000000 1.0
B B2 1 0.50000000 0.49982500 0.00000000 1.0
B B3 1 0.50000000 0.99982500 0.50000000 1.0
N N4 1 0.50000000 0.83347500 0.00000000 1.0
N N5 1 0.50000000 0.33347500 0.50000000 1.0
N N6 1 0.00000000 0.33347500 0.00000000 1.0
N N7 1 0.00000000 0.83347500 0.50000000 1.0
| [
[
1.1815964321133088,
2.1758092022862296,
0.42395876024207196
],
[
2.3631928636387975,
1.4516640298752574,
0.8479175201204824
]
] | [
[
2.363192863344546,
0,
0.8479175199384402
],
[
1.1815964321134635,
2.1765710021369773,
0.4239587602421676
],
[
0,
0,
3.717133139428141
]
] | [
5,
7
] | [
1,
1,
1
] | -1.455047 | 3.9556 | 0.006333 | 42 | 42 | [
"B",
"N"
] |
mp-677335 | mp-677335 | GaPO4 | # generated using pymatgen
data_GaPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15126856
_cell_length_b 5.15126856
_cell_length_c 5.15126856
_cell_angle_alpha 120.82725063
_cell_angle_beta 120.82725063
_cell_angle_gamma 88.57303408
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaPO4
_chemical_formula_sum 'Ga1 P1 O4'
_cell_volume 95.41504436
_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
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.25000000 0.75000000 0.50000000 1
O O2 1 0.14648900 0.98991300 0.40262900 1
O O3 1 0.58728500 0.74386000 0.59737100 1
O O4 1 0.01008700 0.41271500 0.15657500 1
O O5 1 0.25614000 0.85351100 0.84342500 1
| # generated using pymatgen
data_GaPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08672400
_cell_length_b 5.08672400
_cell_length_c 7.37514400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaPO4
_chemical_formula_sum 'Ga2 P2 O8'
_cell_volume 190.83008865
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.50000000 0.50000000 0.50000000 1.0
P P2 1 0.50000000 0.00000000 0.25000000 1.0
P P3 1 0.00000000 0.50000000 0.75000000 1.0
O O4 1 0.62302650 0.77960250 0.36688650 1.0
O O5 1 0.37697350 0.22039750 0.36688650 1.0
O O6 1 0.27960250 0.87697350 0.13311350 1.0
O O7 1 0.72039750 0.12302650 0.13311350 1.0
O O8 1 0.12302650 0.27960250 0.86688650 1.0
O O9 1 0.87697350 0.72039750 0.86688650 1.0
O O10 1 0.77960250 0.37697350 0.63311350 1.0
O O11 1 0.22039750 0.62302650 0.63311350 1.0
| [
[
0,
0,
0
],
[
0.03641652922469407,
3.14050902681067,
0.06414019404208617
],
[
-0.41270685713793315,
3.114798726244514,
1.5437555372223595
],
[
1.1862870120073383,
4.145111803688344,
-0.18125902474637565
],
[
-1.1724349966984229,
3.573949520654... | [
[
4.423478099463925,
0,
-2.5114940867860067
],
[
-1.4259373275217166,
4.1873453690808935,
-2.5114940856818833
],
[
0,
0,
5.15126856
]
] | [
31,
15,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.59227 | 4.8469 | 0 | 82 | 82 | [
"Ga",
"P",
"O"
] |
mp-2422 | mp-2422 | ErGa2 | # generated using pymatgen
data_ErGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19784799
_cell_length_b 4.19784799
_cell_length_c 4.06654200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999987
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGa2
_chemical_formula_sum 'Er1 Ga2'
_cell_volume 62.05964844
_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 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.66666700 0.33333300 0.50000000 1
Ga Ga2 1 0.33333300 0.66666700 0.50000000 1
| # generated using pymatgen
data_ErGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19784799
_cell_length_b 4.19784799
_cell_length_c 4.06654200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGa2
_chemical_formula_sum 'Er1 Ga2'
_cell_volume 62.05964830
_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 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.66666667 0.33333333 0.50000000 1.0
Ga Ga2 1 0.33333333 0.66666667 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.033271,
1.2118143351092503,
2.098923992250481
],
[
2.0332710000000005,
2.4236286702184997,
-5.499039153623375e-9
]
] | [
[
4.066542,
0,
2.490038821949138e-16
],
[
1.391854329693074e-15,
3.6354430053277493,
-2.0989240032485585
],
[
0,
0,
4.19784799
]
] | [
68,
31,
31
] | [
1,
1,
1
] | -0.609828 | 0 | 0 | 191 | 191 | [
"Er",
"Ga"
] |
mp-1329 | mp-1329 | LaTe2 | # generated using pymatgen
data_LaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55965700
_cell_length_b 4.55965700
_cell_length_c 9.29189300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTe2
_chemical_formula_sum 'La2 Te4'
_cell_volume 193.18284085
_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 0.50000000 0.72560600 1
La La1 1 0.50000000 0.00000000 0.27439400 1
Te Te2 1 0.00000000 0.50000000 0.36647600 1
Te Te3 1 0.50000000 0.00000000 0.63352400 1
Te Te4 1 0.50000000 0.50000000 0.00000000 1
Te Te5 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_LaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55965700
_cell_length_b 4.55965700
_cell_length_c 9.29189300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTe2
_chemical_formula_sum 'La2 Te4'
_cell_volume 193.18284085
_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 0.50000000 0.72560600 1.0
La La1 1 0.50000000 0.00000000 0.27439400 1.0
Te Te2 1 0.00000000 0.50000000 0.36647600 1.0
Te Te3 1 0.50000000 0.00000000 0.63352400 1.0
Te Te4 1 0.50000000 0.50000000 0.00000000 1.0
Te Te5 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
-1.3959923375649556e-16,
2.2798285,
6.742253312158
],
[
2.2798285,
0,
2.5496396878420002
],
[
-1.3959923375649556e-16,
2.2798285,
3.4052557790680003
],
[
2.2798285,
0,
5.886637220932
],
[
2.2798285,
2.2798285,
2.791984675129911e-16
],
... | [
[
4.559657,
0,
2.791984675129911e-16
],
[
-2.791984675129911e-16,
4.559657,
2.791984675129911e-16
],
[
0,
0,
9.291893
]
] | [
57,
57,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.679728 | 0 | 0.002946 | 129 | 129 | [
"La",
"Te"
] |
mp-1217049 | mp-1217049 | TiAl2Cr3C2 | # generated using pymatgen
data_TiAl2Cr3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89196375
_cell_length_b 2.89196375
_cell_length_c 12.93831700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999424
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAl2Cr3C2
_chemical_formula_sum 'Ti1 Al2 Cr3 C2'
_cell_volume 93.71176846
_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 0.66666700 0.33333300 0.58561600 1
Al Al1 1 0.66666700 0.33333300 0.24559200 1
Al Al2 1 0.33333300 0.66666700 0.76264200 1
Cr Cr3 1 0.33333300 0.66666700 0.40961400 1
Cr Cr4 1 0.33333300 0.66666700 0.08359000 1
Cr Cr5 1 0.66666700 0.33333300 0.92130200 1
C C6 1 0.00000000 0.00000000 0.48952100 1
C C7 1 0.00000000 0.00000000 0.00212300 1
| # generated using pymatgen
data_TiAl2Cr3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89196375
_cell_length_b 2.89196375
_cell_length_c 12.93831700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAl2Cr3C2
_chemical_formula_sum 'Ti1 Al2 Cr3 C2'
_cell_volume 93.71176314
_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 0.66666667 0.33333333 0.58561600 1.0
Al Al1 1 0.66666667 0.33333333 0.24559200 1.0
Al Al2 1 0.33333333 0.66666667 0.76264200 1.0
Cr Cr3 1 0.33333333 0.66666667 0.40961400 1.0
Cr Cr4 1 0.33333333 0.66666667 0.08359000 1.0
Cr Cr5 1 0.66666667 0.33333333 0.92130200 1.0
C C6 1 0.00000000 0.00000000 0.48952100 1.0
C C7 1 0.00000000 0.00000000 0.00212300 1.0
| [
[
4.10055692445339e-17,
1.66967600109382,
5.361431551727999
],
[
4.10055692445339e-17,
1.66967600109382,
9.760769851335999
],
[
1.4459820008906064,
0.83483800054691,
3.071013046486
],
[
1.4459820008906064,
0.83483800054691,
7.638601220362001
],
[
1... | [
[
2.8919640017812123,
0,
8.192267271344584e-16
],
[
-1.4459820008906061,
2.5045140016407297,
1.770817074843838e-16
],
[
0,
0,
12.938317
]
] | [
22,
13,
13,
24,
24,
24,
6,
6
] | [
1,
1,
1
] | -0.301305 | 0 | 0.020212 | 156 | 156 | [
"Al",
"C",
"Cr",
"Ti"
] |
mp-1949 | mp-1949 | TiMn2 | # generated using pymatgen
data_TiMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73833210
_cell_length_b 4.73833210
_cell_length_c 7.80804400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000141
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMn2
_chemical_formula_sum 'Ti4 Mn8'
_cell_volume 151.81821126
_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 0.33333300 0.66666700 0.43706400 1
Ti Ti1 1 0.66666700 0.33333300 0.93706400 1
Ti Ti2 1 0.66666700 0.33333300 0.56293600 1
Ti Ti3 1 0.33333300 0.66666700 0.06293600 1
Mn Mn4 1 0.65566400 0.82783200 0.75000000 1
Mn Mn5 1 0.34433600 0.17216800 0.25000000 1
Mn Mn6 1 0.82783200 0.17216800 0.25000000 1
Mn Mn7 1 0.17216800 0.34433600 0.75000000 1
Mn Mn8 1 0.17216800 0.82783200 0.75000000 1
Mn Mn9 1 0.82783200 0.65566400 0.25000000 1
Mn Mn10 1 0.00000000 0.00000000 0.50000000 1
Mn Mn11 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_TiMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73833210
_cell_length_b 4.73833210
_cell_length_c 7.80804400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMn2
_chemical_formula_sum 'Ti4 Mn8'
_cell_volume 151.81821337
_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 0.33333333 0.66666667 0.43706400 1.0
Ti Ti1 1 0.66666667 0.33333333 0.93706400 1.0
Ti Ti2 1 0.66666667 0.33333333 0.56293600 1.0
Ti Ti3 1 0.33333333 0.66666667 0.06293600 1.0
Mn Mn4 1 0.65566400 0.82783200 0.75000000 1.0
Mn Mn5 1 0.34433600 0.17216800 0.25000000 1.0
Mn Mn6 1 0.82783200 0.17216800 0.25000000 1.0
Mn Mn7 1 0.17216800 0.34433600 0.75000000 1.0
Mn Mn8 1 0.17216800 0.82783200 0.75000000 1.0
Mn Mn9 1 0.82783200 0.65566400 0.25000000 1.0
Mn Mn10 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn11 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
2.3691659995079957,
1.3678386664396125,
4.395429057184001
],
[
-1.343678501979363e-16,
2.7356773328792254,
0.4914070571840014
],
[
-1.343678501979363e-16,
2.7356773328792254,
3.4126149428160013
],
[
2.3691659995079957,
1.3678386664396125,
7.3166369428160... | [
[
4.738331999015991,
0,
1.3422602125197604e-15
],
[
-2.369165999507997,
4.103515999318838,
2.9013916197810784e-16
],
[
0,
0,
7.808044
]
] | [
22,
22,
22,
22,
25,
25,
25,
25,
25,
25,
25,
25
] | [
1,
1,
1
] | -0.272158 | 0 | 0 | 194 | 194 | [
"Ti",
"Mn"
] |
mp-1246504 | mp-1246504 | Ca4OsN4 | # generated using pymatgen
data_Ca4OsN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09646471
_cell_length_b 6.04327108
_cell_length_c 8.70921323
_cell_angle_alpha 68.19212610
_cell_angle_beta 78.40026479
_cell_angle_gamma 69.81687843
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4OsN4
_chemical_formula_sum 'Ca8 Os2 N8'
_cell_volume 278.63365582
_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 0.78015537 0.58533543 0.15102717 1
Ca Ca1 1 0.21984463 0.41466457 0.84897283 1
Ca Ca2 1 0.72761057 0.20927156 0.98160583 1
Ca Ca3 1 0.27238943 0.79072844 0.01839417 1
Ca Ca4 1 0.73544089 0.48967992 0.56679802 1
Ca Ca5 1 0.26455911 0.51032008 0.43320198 1
Ca Ca6 1 0.20540323 0.95195981 0.62155503 1
Ca Ca7 1 0.79459677 0.04804019 0.37844497 1
Os Os8 1 0.70069796 0.85680435 0.75687308 1
Os Os9 1 0.29930204 0.14319565 0.24312692 1
N N10 1 0.98132820 0.67868404 0.62206373 1
N N11 1 0.01867180 0.32131596 0.37793627 1
N N12 1 0.94783735 0.84764546 0.88407385 1
N N13 1 0.05216265 0.15235454 0.11592615 1
N N14 1 0.52054190 0.62192817 0.79251833 1
N N15 1 0.47945810 0.37807183 0.20748167 1
N N16 1 0.51200240 0.83630858 0.32801167 1
N N17 1 0.48799760 0.16369142 0.67198833 1
| # generated using pymatgen
data_Ca4OsN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04327108
_cell_length_b 6.09646471
_cell_length_c 8.55957500
_cell_angle_alpha 87.76459439
_cell_angle_beta 109.14953703
_cell_angle_gamma 110.18312157
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4OsN4
_chemical_formula_sum 'Ca8 Os2 N8'
_cell_volume 278.63365559
_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 0.73636260 0.21984463 0.15102717 1.0
Ca Ca1 1 0.26363740 0.78015537 0.84897283 1.0
Ca Ca2 1 0.19087739 0.27238943 0.98160583 1.0
Ca Ca3 1 0.80912261 0.72761057 0.01839417 1.0
Ca Ca4 1 0.05647794 0.26455911 0.56679802 1.0
Ca Ca5 1 0.94352206 0.73544089 0.43320198 1.0
Ca Ca6 1 0.57351484 0.79459677 0.62155503 1.0
Ca Ca7 1 0.42648516 0.20540323 0.37844497 1.0
Os Os8 1 0.61367743 0.29930204 0.75687308 1.0
Os Os9 1 0.38632257 0.70069796 0.24312692 1.0
N N10 1 0.30074777 0.01867180 0.62206373 1.0
N N11 1 0.69925223 0.98132820 0.37793627 1.0
N N12 1 0.73171931 0.05216265 0.88407385 1.0
N N13 1 0.26828069 0.94783735 0.11592615 1.0
N N14 1 0.41444650 0.47945810 0.79251833 1.0
N N15 1 0.58555350 0.52054190 0.20748167 1.0
N N16 1 0.16432025 0.48799760 0.32801167 1.0
N N17 1 0.83567975 0.51200240 0.67198833 1.0
| [
[
5.876488879956698,
4.448486463117958,
8.91213060278921
],
[
1.9764291069361424,
1.2535655052200387,
1.8676417797518015
],
[
2.649725854619697,
4.148873282852032,
0.70886389262538
],
[
5.203192132273142,
1.553178685485965,
10.070908489915631
],
[
... | [
[
5.708870612371411,
0,
1.9824030058407516
],
[
2.1440473745214286,
5.702051968337996,
0.2377943785204698
],
[
0,
0,
8.55957499817979
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
76,
76,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.782409 | 0 | 0.006167 | 2 | 2 | [
"Ca",
"N",
"Os"
] |
mp-1223144 | mp-1223144 | La4As2S5O4 | # generated using pymatgen
data_La4As2S5O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21978700
_cell_length_b 8.31534005
_cell_length_c 9.69501459
_cell_angle_alpha 101.99036556
_cell_angle_beta 102.11269276
_cell_angle_gamma 91.92773142
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4As2S5O4
_chemical_formula_sum 'La4 As2 S5 O4'
_cell_volume 324.29499348
_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 0.18371000 0.58877100 0.36953100 1
La La1 1 0.19082300 0.09213400 0.37178000 1
La La2 1 0.81353900 0.40636300 0.63187200 1
La La3 1 0.81850400 0.90452400 0.62695300 1
As As4 1 0.48981600 0.36002600 0.99962600 1
As As5 1 0.75953200 0.79189700 0.00032600 1
S S6 1 0.37617400 0.70814500 0.78959800 1
S S7 1 0.44143500 0.17087600 0.78894000 1
S S8 1 0.65215300 0.27760400 0.21132800 1
S S9 1 0.58477700 0.81299200 0.21028500 1
S S10 1 0.95354100 0.53242500 0.99985400 1
O O11 1 0.75412500 0.62239600 0.49865900 1
O O12 1 0.75684400 0.12623600 0.50113200 1
O O13 1 0.25622500 0.37641400 0.50376300 1
O O14 1 0.25480200 0.87219800 0.49635300 1
| # generated using pymatgen
data_La4As2S5O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21978700
_cell_length_b 8.31534005
_cell_length_c 9.69501459
_cell_angle_alpha 101.99036556
_cell_angle_beta 102.11269276
_cell_angle_gamma 91.92773142
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4As2S5O4
_chemical_formula_sum 'La4 As2 S5 O4'
_cell_volume 324.29499341
_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 0.18371000 0.58877100 0.36953100 1.0
La La1 1 0.19082300 0.09213400 0.37178000 1.0
La La2 1 0.81353900 0.40636300 0.63187200 1.0
La La3 1 0.81850400 0.90452400 0.62695300 1.0
As As4 1 0.48981600 0.36002600 0.99962600 1.0
As As5 1 0.75953200 0.79189700 0.00032600 1.0
S S6 1 0.37617400 0.70814500 0.78959800 1.0
S S7 1 0.44143500 0.17087600 0.78894000 1.0
S S8 1 0.65215300 0.27760400 0.21132800 1.0
S S9 1 0.58477700 0.81299200 0.21028500 1.0
S S10 1 0.95354100 0.53242500 0.99985400 1.0
O O11 1 0.75412500 0.62239600 0.49865900 1.0
O O12 1 0.75684400 0.12623600 0.50113200 1.0
O O13 1 0.25622500 0.37641400 0.50376300 1.0
O O14 1 0.25480200 0.87219800 0.49635300 1.0
| [
[
0.3712357635556028,
4.773376678997221,
2.4028453881142404
],
[
0.7267889667972314,
0.7469632283905455,
3.276286003178038
],
[
3.0896210870872878,
3.294529906206908,
4.703664765904577
],
[
2.7828987817046444,
7.33329896885764,
3.791011186765758
],
[
... | [
[
4.125840936242509,
0,
-0.8854597078323442
],
[
-0.6568300321203124,
8.107356984289682,
-1.7274886932562394
],
[
0,
0,
9.69501459
]
] | [
57,
57,
57,
57,
33,
33,
16,
16,
16,
16,
16,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.481009 | 1.3549 | 0.03533 | 1 | 1 | [
"As",
"La",
"O",
"S"
] |
mp-33737 | mp-33737 | Mn3Cu3O8 | # generated using pymatgen
data_Mn3Cu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96402799
_cell_length_b 5.96402884
_cell_length_c 5.96402862
_cell_angle_alpha 60.51260346
_cell_angle_beta 60.51259811
_cell_angle_gamma 60.51260114
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3Cu3O8
_chemical_formula_sum 'Mn3 Cu3 O8'
_cell_volume 151.74206220
_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
Mn Mn0 1 0.12500000 0.62500000 0.62500000 1
Mn Mn1 1 0.62500000 0.12500000 0.62500000 1
Mn Mn2 1 0.62500000 0.62500000 0.12500000 1
Cu Cu3 1 0.00142300 0.00142300 0.00142300 1
Cu Cu4 1 0.24857700 0.24857700 0.24857700 1
Cu Cu5 1 0.62500000 0.62500000 0.62500000 1
O O6 1 0.38349600 0.38349600 0.38349600 1
O O7 1 0.38181700 0.38181700 0.83733200 1
O O8 1 0.38181700 0.83733200 0.38181700 1
O O9 1 0.83733200 0.38181700 0.38181700 1
O O10 1 0.41266800 0.86818300 0.86818300 1
O O11 1 0.86818300 0.41266800 0.86818300 1
O O12 1 0.86818300 0.86818300 0.41266800 1
O O13 1 0.86650400 0.86650400 0.86650400 1
| # generated using pymatgen
data_Mn3Cu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01017793
_cell_length_b 6.01017793
_cell_length_c 14.55197627
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3Cu3O8
_chemical_formula_sum 'Mn9 Cu9 O24'
_cell_volume 455.22621944
_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
Mn Mn0 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn3 1 0.66666667 0.83333333 0.33333333 1.0
Mn Mn4 1 0.16666667 0.83333333 0.33333333 1.0
Mn Mn5 1 0.16666667 0.33333333 0.33333333 1.0
Mn Mn6 1 0.33333333 0.16666667 0.66666667 1.0
Mn Mn7 1 0.83333333 0.16666667 0.66666667 1.0
Mn Mn8 1 0.83333333 0.66666667 0.66666667 1.0
Cu Cu9 1 0.33333333 0.66666667 0.54308967 1.0
Cu Cu10 1 0.33333333 0.66666667 0.79024367 1.0
Cu Cu11 1 0.33333333 0.66666667 0.16666667 1.0
Cu Cu12 1 0.00000000 0.00000000 0.87642300 1.0
Cu Cu13 1 0.00000000 0.00000000 0.12357700 1.0
Cu Cu14 1 1.00000000 1.00000000 0.50000000 1.0
Cu Cu15 1 0.66666667 0.33333333 0.20975633 1.0
Cu Cu16 1 0.66666667 0.33333333 0.45691033 1.0
Cu Cu17 1 0.66666667 0.33333333 0.83333333 1.0
O O18 1 0.33333333 0.66666667 0.92516267 1.0
O O19 1 0.18149500 0.36299000 0.07532200 1.0
O O20 1 0.18149500 0.81850500 0.07532200 1.0
O O21 1 0.63701000 0.81850500 0.07532200 1.0
O O22 1 0.02965667 0.51482833 0.25801133 1.0
O O23 1 0.48517167 0.51482833 0.25801133 1.0
O O24 1 0.48517167 0.97034333 0.25801133 1.0
O O25 1 0.33333333 0.66666667 0.40817067 1.0
O O26 1 0.00000000 0.00000000 0.25849600 1.0
O O27 1 0.84816167 0.69632333 0.40865533 1.0
O O28 1 0.84816167 0.15183833 0.40865533 1.0
O O29 1 0.30367667 0.15183833 0.40865533 1.0
O O30 1 0.69632333 0.84816167 0.59134467 1.0
O O31 1 0.15183833 0.84816167 0.59134467 1.0
O O32 1 0.15183833 0.30367667 0.59134467 1.0
O O33 1 0.00000000 0.00000000 0.74150400 1.0
O O34 1 0.66666667 0.33333333 0.59182933 1.0
O O35 1 0.51482833 0.02965667 0.74198867 1.0
O O36 1 0.51482833 0.48517167 0.74198867 1.0
O O37 1 0.97034333 0.48517167 0.74198867 1.0
O O38 1 0.36299000 0.18149500 0.92467800 1.0
O O39 1 0.81850500 0.18149500 0.92467800 1.0
O O40 1 0.81850500 0.63701000 0.92467800 1.0
O O41 1 0.66666667 0.33333333 0.07483733 1.0
| [
[
3.4452170273483183,
4.288286271266033,
5.906118799414052
],
[
5.1847161300642775,
1.8378369733997282,
5.906118766235569
],
[
2.588979947223779,
1.8378369733997286,
7.4202898726948865
],
[
6.894122210023679,
4.8939246170308826,
11.818559724184459
],
[... | [
[
5.1914723656809985,
0,
2.935686407081366
],
[
1.7124741602490787,
4.90089859573261,
2.9356864734383312
],
[
0,
0,
5.96402862
]
] | [
25,
25,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.473766 | 0 | 0.038378 | 166 | 166 | [
"Cu",
"Mn",
"O"
] |
mp-865260 | mp-865260 | Lu2ZnIr | # generated using pymatgen
data_Lu2ZnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82768245
_cell_length_b 4.82768245
_cell_length_c 4.82768245
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2ZnIr
_chemical_formula_sum 'Lu2 Zn1 Ir1'
_cell_volume 79.56115706
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.25000000 0.25000000 1
Lu Lu1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Lu2ZnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82737400
_cell_length_b 6.82737400
_cell_length_c 6.82737400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2ZnIr
_chemical_formula_sum 'Lu8 Zn4 Ir4'
_cell_volume 318.24462763
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.75000000 0.25000000 0.75000000 1.0
Lu Lu1 1 0.75000000 0.25000000 0.25000000 1.0
Lu Lu2 1 0.75000000 0.75000000 0.25000000 1.0
Lu Lu3 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu4 1 0.25000000 0.25000000 0.25000000 1.0
Lu Lu5 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu6 1 0.25000000 0.75000000 0.75000000 1.0
Lu Lu7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.180895643104299,
2.9563396606723407,
7.241523675
],
[
1.3936318810347663,
0.9854465535574468,
2.4138412249999996
],
[
0,
0,
0
],
[
2.7872637620695326,
1.9708931071148932,
4.827682449999999
]
] | [
[
4.180895643104298,
0,
2.4138412249999996
],
[
1.3936318810347672,
3.9417862142297873,
2.4138412249999996
],
[
0,
0,
4.82768245
]
] | [
71,
71,
30,
77
] | [
1,
1,
1
] | -0.714754 | 0 | 0 | 225 | 225 | [
"Ir",
"Lu",
"Zn"
] |
mp-21288 | mp-21288 | La2InGe2 | # generated using pymatgen
data_La2InGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72629600
_cell_length_b 7.72629600
_cell_length_c 4.45995400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2InGe2
_chemical_formula_sum 'La4 In2 Ge4'
_cell_volume 266.23985246
_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 0.31995300 0.81995300 0.50000000 1
La La1 1 0.81995300 0.68004700 0.50000000 1
La La2 1 0.18004700 0.31995300 0.50000000 1
La La3 1 0.68004700 0.18004700 0.50000000 1
In In4 1 0.00000000 0.00000000 0.00000000 1
In In5 1 0.50000000 0.50000000 0.00000000 1
Ge Ge6 1 0.38282700 0.11717300 0.00000000 1
Ge Ge7 1 0.88282700 0.38282700 0.00000000 1
Ge Ge8 1 0.11717300 0.61717300 0.00000000 1
Ge Ge9 1 0.61717300 0.88282700 0.00000000 1
| # generated using pymatgen
data_La2InGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72629600
_cell_length_b 7.72629600
_cell_length_c 4.45995400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2InGe2
_chemical_formula_sum 'La4 In2 Ge4'
_cell_volume 266.23985246
_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 0.81995300 0.31995300 0.50000000 1.0
La La1 1 0.68004700 0.81995300 0.50000000 1.0
La La2 1 0.31995300 0.18004700 0.50000000 1.0
La La3 1 0.18004700 0.68004700 0.50000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge6 1 0.11717300 0.38282700 0.00000000 1.0
Ge Ge7 1 0.38282700 0.88282700 0.00000000 1.0
Ge Ge8 1 0.61717300 0.11717300 0.00000000 1.0
Ge Ge9 1 0.88282700 0.61717300 0.00000000 1.0
| [
[
2.2299769999999994,
2.4720515840879997,
6.335199584088
],
[
2.2299769999999994,
6.335199584088,
5.254244415911999
],
[
2.229977,
1.391096415912,
2.472051584088
],
[
2.2299769999999994,
5.254244415911999,
1.3910964159120005
],
[
0,
0,
0
... | [
[
4.459954,
0,
2.730934195222217e-16
],
[
-4.730991832832499e-16,
7.726296,
4.730991832832499e-16
],
[
0,
0,
7.726296
]
] | [
57,
57,
57,
57,
49,
49,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.766236 | 0 | 0 | 127 | 127 | [
"Ge",
"In",
"La"
] |
mp-753780 | mp-753780 | LiMn2O2F3 | # generated using pymatgen
data_LiMn2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42324681
_cell_length_b 5.42324681
_cell_length_c 9.92997148
_cell_angle_alpha 87.74894448
_cell_angle_beta 87.74894448
_cell_angle_gamma 42.42150171
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2O2F3
_chemical_formula_sum 'Li2 Mn4 O4 F6'
_cell_volume 196.84031261
_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 0.69663800 0.69663800 0.23268700 1
Li Li1 1 0.36965600 0.36965600 0.07028300 1
Mn Mn2 1 0.63434700 0.63434700 0.58448700 1
Mn Mn3 1 0.65349800 0.65349800 0.93342000 1
Mn Mn4 1 0.30215500 0.30215500 0.74975400 1
Mn Mn5 1 0.36349000 0.36349000 0.43911100 1
O O6 1 0.75023600 0.75023600 0.75420600 1
O O7 1 0.43571200 0.43571200 0.60903800 1
O O8 1 0.18101100 0.18101100 0.90661900 1
O O9 1 0.18417000 0.18417000 0.59071300 1
F F10 1 0.55683400 0.55683400 0.10488100 1
F F11 1 0.82261100 0.82261100 0.44127700 1
F F12 1 0.56224400 0.56224400 0.38603100 1
F F13 1 0.81444200 0.81444200 0.06522300 1
F F14 1 0.27990700 0.27990700 0.26699200 1
F F15 1 0.44922400 0.44922400 0.86890700 1
| # generated using pymatgen
data_LiMn2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11170800
_cell_length_b 3.92425600
_cell_length_c 9.92997148
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.41472618
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2O2F3
_chemical_formula_sum 'Li4 Mn8 O8 F12'
_cell_volume 393.68062546
_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 0.69663800 0.00000000 0.76731300 1.0
Li Li1 1 0.86965600 0.50000000 0.92971700 1.0
Li Li2 1 0.19663800 0.50000000 0.76731300 1.0
Li Li3 1 0.36965600 0.00000000 0.92971700 1.0
Mn Mn4 1 0.63434700 0.00000000 0.41551300 1.0
Mn Mn5 1 0.65349800 0.00000000 0.06658000 1.0
Mn Mn6 1 0.80215500 0.50000000 0.25024600 1.0
Mn Mn7 1 0.86349000 0.50000000 0.56088900 1.0
Mn Mn8 1 0.13434700 0.50000000 0.41551300 1.0
Mn Mn9 1 0.15349800 0.50000000 0.06658000 1.0
Mn Mn10 1 0.30215500 0.00000000 0.25024600 1.0
Mn Mn11 1 0.36349000 0.00000000 0.56088900 1.0
O O12 1 0.75023600 0.00000000 0.24579400 1.0
O O13 1 0.93571200 0.50000000 0.39096200 1.0
O O14 1 0.68101100 0.50000000 0.09338100 1.0
O O15 1 0.68417000 0.50000000 0.40928700 1.0
O O16 1 0.25023600 0.50000000 0.24579400 1.0
O O17 1 0.43571200 0.00000000 0.39096200 1.0
O O18 1 0.18101100 0.00000000 0.09338100 1.0
O O19 1 0.18417000 0.00000000 0.40928700 1.0
F F20 1 0.55683400 0.00000000 0.89511900 1.0
F F21 1 0.82261100 0.00000000 0.55872300 1.0
F F22 1 0.56224400 0.00000000 0.61396900 1.0
F F23 1 0.81444200 0.00000000 0.93477700 1.0
F F24 1 0.77990700 0.50000000 0.73300800 1.0
F F25 1 0.94922400 0.50000000 0.13109300 1.0
F F26 1 0.05683400 0.50000000 0.89511900 1.0
F F27 1 0.32261100 0.50000000 0.55872300 1.0
F F28 1 0.06224400 0.50000000 0.61396900 1.0
F F29 1 0.31444200 0.50000000 0.93477700 1.0
F F30 1 0.27990700 0.00000000 0.73300800 1.0
F F31 1 0.44922400 0.00000000 0.13109300 1.0
| [
[
2.5252208794723505e-16,
3.0647841203914497,
2.1813336562157466
],
[
1.9621280000595052,
1.3168301283229376,
0.6423776002938096
],
[
-2.391469628403559e-16,
3.69409322187187,
5.648159725585852
],
[
3.093240077200998e-16,
3.5006158559209046,
9.121213383781... | [
[
3.92425600011901,
0,
2.4029137747902705e-16
],
[
-1.9621280000595052,
5.051364574982112,
-0.21301550219047502
],
[
0,
0,
9.92997148
]
] | [
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.533001 | 0 | 0.048793 | 8 | 8 | [
"F",
"Li",
"Mn",
"O"
] |
mp-600001 | mp-600001 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96742100
_cell_length_b 6.96742100
_cell_length_c 6.47197600
_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 'Si5 O10'
_cell_volume 314.18178621
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.00000000 0.26941700 0.11911300 1
Si Si1 1 0.73058300 0.00000000 0.88088700 1
Si Si2 1 0.26941700 0.00000000 0.88088700 1
Si Si3 1 0.00000000 0.73058300 0.11911300 1
Si Si4 1 0.00000000 0.00000000 0.50000000 1
O O5 1 0.00000000 0.19227000 0.35667700 1
O O6 1 0.80773000 0.00000000 0.64332300 1
O O7 1 0.19227000 0.00000000 0.64332300 1
O O8 1 0.00000000 0.80773000 0.35667700 1
O O9 1 0.19194700 0.19194700 0.00000000 1
O O10 1 0.80805300 0.19194700 0.00000000 1
O O11 1 0.19194700 0.80805300 0.00000000 1
O O12 1 0.80805300 0.80805300 0.00000000 1
O O13 1 0.00000000 0.50000000 0.11947900 1
O O14 1 0.50000000 0.00000000 0.88052100 1
| # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96742100
_cell_length_b 6.96742100
_cell_length_c 6.47197600
_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 'Si5 O10'
_cell_volume 314.18178621
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26941700 0.00000000 0.11911300 1.0
Si Si1 1 0.00000000 0.73058300 0.88088700 1.0
Si Si2 1 0.00000000 0.26941700 0.88088700 1.0
Si Si3 1 0.73058300 0.00000000 0.11911300 1.0
Si Si4 1 0.00000000 0.00000000 0.50000000 1.0
O O5 1 0.19227000 0.00000000 0.35667700 1.0
O O6 1 0.00000000 0.80773000 0.64332300 1.0
O O7 1 0.00000000 0.19227000 0.64332300 1.0
O O8 1 0.80773000 0.00000000 0.35667700 1.0
O O9 1 0.19194700 0.19194700 0.00000000 1.0
O O10 1 0.19194700 0.80805300 0.00000000 1.0
O O11 1 0.80805300 0.19194700 0.00000000 1.0
O O12 1 0.80805300 0.80805300 0.00000000 1.0
O O13 1 0.50000000 0.00000000 0.11947900 1.0
O O14 1 0.00000000 0.50000000 0.88052100 1.0
| [
[
0.7708964772879995,
6.967421,
1.8771416635570006
],
[
5.701079522712,
5.090279336442999,
6.607801542657301e-16
],
[
5.701079522712,
1.8771416635570002,
4.640322159497494e-16
],
[
0.7708964772879995,
6.967421,
5.0902793364429995
],
[
3.235988,
... | [
[
6.471976,
0,
3.962942346279245e-16
],
[
-4.2663149129810254e-16,
6.967421,
4.2663149129810254e-16
],
[
0,
0,
6.967421
]
] | [
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.241887 | 5.4925 | 0.025293 | 115 | 115 | [
"O",
"Si"
] |
mp-605786 | mp-605786 | Eu2BrO2 | # generated using pymatgen
data_Eu2BrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77587531
_cell_length_b 6.77587531
_cell_length_c 9.73797366
_cell_angle_alpha 59.12852236
_cell_angle_beta 59.12852236
_cell_angle_gamma 34.33967384
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2BrO2
_chemical_formula_sum 'Eu4 Br2 O4'
_cell_volume 212.74803498
_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
Eu Eu0 1 0.34087000 0.34087000 0.55231400 1
Eu Eu1 1 0.04344800 0.04344800 0.19682600 1
Eu Eu2 1 0.95655200 0.95655200 0.80317400 1
Eu Eu3 1 0.65913000 0.65913000 0.44768600 1
Br Br4 1 0.66823400 0.66823400 0.87564100 1
Br Br5 1 0.33176600 0.33176600 0.12435900 1
O O6 1 0.14704500 0.14704500 0.57542200 1
O O7 1 0.85295500 0.85295500 0.42457800 1
O O8 1 0.55071800 0.55071800 0.31229200 1
O O9 1 0.44928200 0.44928200 0.68770800 1
| # generated using pymatgen
data_Eu2BrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.94780200
_cell_length_b 4.00054600
_cell_length_c 9.73797366
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.48292061
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2BrO2
_chemical_formula_sum 'Eu8 Br4 O8'
_cell_volume 425.49606959
_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
Eu Eu0 1 0.15913000 0.50000000 0.55231400 1.0
Eu Eu1 1 0.95655200 0.00000000 0.19682600 1.0
Eu Eu2 1 0.04344800 0.00000000 0.80317400 1.0
Eu Eu3 1 0.84087000 0.50000000 0.44768600 1.0
Eu Eu4 1 0.65913000 0.00000000 0.55231400 1.0
Eu Eu5 1 0.45655200 0.50000000 0.19682600 1.0
Eu Eu6 1 0.54344800 0.50000000 0.80317400 1.0
Eu Eu7 1 0.34087000 0.00000000 0.44768600 1.0
Br Br8 1 0.33176600 0.00000000 0.87564100 1.0
Br Br9 1 0.66823400 0.00000000 0.12435900 1.0
Br Br10 1 0.83176600 0.50000000 0.87564100 1.0
Br Br11 1 0.16823400 0.50000000 0.12435900 1.0
O O12 1 0.85295500 0.00000000 0.57542200 1.0
O O13 1 0.14704500 0.00000000 0.42457800 1.0
O O14 1 0.94928200 0.50000000 0.31229200 1.0
O O15 1 0.05071800 0.50000000 0.68770800 1.0
O O16 1 0.35295500 0.50000000 0.57542200 1.0
O O17 1 0.64704500 0.50000000 0.42457800 1.0
O O18 1 0.44928200 0.00000000 0.31229200 1.0
O O19 1 0.55071800 0.00000000 0.68770800 1.0
| [
[
2.6415102823355925,
4.902744916765214,
6.119578275083813
],
[
1.3993958904301307,
4.5848249399967544,
2.7331535402442664
],
[
4.207793732331509,
1.816076581475013,
8.159561694091394
],
[
2.9656793404260466,
1.4981566047065529,
4.7731369592518496
],
[... | [
[
3.8894084362800876,
0,
0.9364135328385427
],
[
1.7177811864815524,
6.400901521471767,
1.4107351716243763
],
[
0,
0,
8.545566529872744
]
] | [
63,
63,
63,
63,
35,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.078559 | 0 | 0 | 12 | 12 | [
"Br",
"Eu",
"O"
] |
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