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-1106096 | mp-1106096 | Ba2YInTe5 | # generated using pymatgen
data_Ba2YInTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.43308639
_cell_length_b 10.43308639
_cell_length_c 14.13284100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.66333451
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YInTe5
_chemical_formula_sum 'Ba4 Y2 In2 Te10'
_cell_volume 682.48084631
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.12993100 0.87006900 0.81610800 1
Ba Ba1 1 0.87006900 0.12993100 0.31610800 1
Ba Ba2 1 0.11859300 0.88140700 0.18133800 1
Ba Ba3 1 0.88140700 0.11859300 0.68133800 1
Y Y4 1 0.20948200 0.79051800 0.51918400 1
Y Y5 1 0.79051800 0.20948200 0.01918400 1
In In6 1 0.44380800 0.55619200 0.93561900 1
In In7 1 0.55619200 0.44380800 0.43561900 1
Te Te8 1 0.35621600 0.64378400 0.50172800 1
Te Te9 1 0.64378400 0.35621600 0.00172800 1
Te Te10 1 0.29357100 0.70642900 0.15918800 1
Te Te11 1 0.70642900 0.29357100 0.65918800 1
Te Te12 1 0.30936900 0.69063100 0.86659400 1
Te Te13 1 0.69063100 0.30936900 0.36659400 1
Te Te14 1 0.50568800 0.49431200 0.75995900 1
Te Te15 1 0.49431200 0.50568800 0.25995900 1
Te Te16 1 0.05193500 0.94806500 0.55280300 1
Te Te17 1 0.94806500 0.05193500 0.05280300 1
| # generated using pymatgen
data_Ba2YInTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75358000
_cell_length_b 20.31749600
_cell_length_c 14.13284100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YInTe5
_chemical_formula_sum 'Ba8 Y4 In4 Te20'
_cell_volume 1364.96169259
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.37006900 0.18389200 1.0
Ba Ba1 1 0.00000000 0.12993100 0.68389200 1.0
Ba Ba2 1 0.50000000 0.38140700 0.81866200 1.0
Ba Ba3 1 0.00000000 0.11859300 0.31866200 1.0
Ba Ba4 1 0.00000000 0.87006900 0.18389200 1.0
Ba Ba5 1 0.50000000 0.62993100 0.68389200 1.0
Ba Ba6 1 0.00000000 0.88140700 0.81866200 1.0
Ba Ba7 1 0.50000000 0.61859300 0.31866200 1.0
Y Y8 1 0.50000000 0.29051800 0.48081600 1.0
Y Y9 1 0.00000000 0.20948200 0.98081600 1.0
Y Y10 1 0.00000000 0.79051800 0.48081600 1.0
Y Y11 1 0.50000000 0.70948200 0.98081600 1.0
In In12 1 0.50000000 0.05619200 0.06438100 1.0
In In13 1 0.00000000 0.44380800 0.56438100 1.0
In In14 1 0.00000000 0.55619200 0.06438100 1.0
In In15 1 0.50000000 0.94380800 0.56438100 1.0
Te Te16 1 0.50000000 0.14378400 0.49827200 1.0
Te Te17 1 0.00000000 0.35621600 0.99827200 1.0
Te Te18 1 0.50000000 0.20642900 0.84081200 1.0
Te Te19 1 0.00000000 0.29357100 0.34081200 1.0
Te Te20 1 0.50000000 0.19063100 0.13340600 1.0
Te Te21 1 0.00000000 0.30936900 0.63340600 1.0
Te Te22 1 0.00000000 0.49431200 0.24004100 1.0
Te Te23 1 0.50000000 0.00568800 0.74004100 1.0
Te Te24 1 0.50000000 0.44806500 0.44719700 1.0
Te Te25 1 0.00000000 0.05193500 0.94719700 1.0
Te Te26 1 0.00000000 0.64378400 0.49827200 1.0
Te Te27 1 0.50000000 0.85621600 0.99827200 1.0
Te Te28 1 0.00000000 0.70642900 0.84081200 1.0
Te Te29 1 0.50000000 0.79357100 0.34081200 1.0
Te Te30 1 0.00000000 0.69063100 0.13340600 1.0
Te Te31 1 0.50000000 0.80936900 0.63340600 1.0
Te Te32 1 0.50000000 0.99431200 0.24004100 1.0
Te Te33 1 0.00000000 0.50568800 0.74004100 1.0
Te Te34 1 0.00000000 0.94806500 0.44719700 1.0
Te Te35 1 0.50000000 0.55193500 0.94719700 1.0
| [
[
2.376790000078335,
7.51887542683155,
2.5989163971720024
],
[
6.694321714888053e-16,
2.6398725726382115,
9.665336897172
],
[
2.3767900000783353,
7.749235196467527,
11.570019878742002
],
[
8.696829963377618e-16,
2.4095128030022352,
4.503599378741999
],
... | [
[
4.753580000156666,
0,
1.3465796196984541e-15
],
[
-2.3767900000783304,
10.158747999469762,
6.388422926370657e-16
],
[
0,
0,
14.132841
]
] | [
56,
56,
56,
56,
39,
39,
49,
49,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.527583 | 0.5766 | 0.01423 | 36 | 36 | [
"Ba",
"In",
"Te",
"Y"
] |
mp-980387 | mp-980387 | DyYIr2 | # generated using pymatgen
data_DyYIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85914870
_cell_length_b 4.85914870
_cell_length_c 4.85914870
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyYIr2
_chemical_formula_sum 'Dy1 Y1 Ir2'
_cell_volume 81.12702909
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ir Ir2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_DyYIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87187399
_cell_length_b 6.87187399
_cell_length_c 6.87187399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyYIr2
_chemical_formula_sum 'Dy4 Y4 Ir8'
_cell_volume 324.50811538
_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
Ir Ir8 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir9 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir10 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir11 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir12 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir13 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.805430809977421,
1.983739149884703,
4.8591487
],
[
0,
0,
0
],
[
4.208146214966131,
2.9756087248270537,
7.2887230500000015
],
[
1.4027154049887103,
0.9918695749423508,
2.42957435
]
] | [
[
4.208146214966131,
0,
2.42957435
],
[
1.4027154049887103,
3.967478299769405,
2.4295743500000007
],
[
0,
0,
4.8591487
]
] | [
66,
39,
77,
77
] | [
1,
1,
1
] | -0.818536 | 0 | 0.001725 | 225 | 225 | [
"Dy",
"Ir",
"Y"
] |
mp-1094320 | mp-1094320 | SrMg3 | # generated using pymatgen
data_SrMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36570232
_cell_length_b 5.36570232
_cell_length_c 5.36570232
_cell_angle_alpha 117.43703494
_cell_angle_beta 117.43703494
_cell_angle_gamma 94.49964321
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMg3
_chemical_formula_sum 'Sr1 Mg3'
_cell_volume 113.09012271
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 0.50000000 0.50000000 0.00000000 1
Mg Mg2 1 0.25000000 0.75000000 0.50000000 1
Mg Mg3 1 0.75000000 0.25000000 0.50000000 1
| # generated using pymatgen
data_SrMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57220600
_cell_length_b 5.57220600
_cell_length_c 7.28451001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMg3
_chemical_formula_sum 'Sr2 Mg6'
_cell_volume 226.18024597
_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 0.50000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.00000000 0.25000000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.25000000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg6 1 0.00000000 0.50000000 0.75000000 1.0
Mg Mg7 1 0.50000000 0.00000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
3.2600233959705394,
2.2129137655898248,
2.8440316768296725e-10
],
[
1.63001169798527,
1.1064568827949124,
2.682851160142201
],
[
0.12787912459120987,
3.319370648384738,
-0.2104774207963475
]
] | [
[
4.762155969364599,
0,
-2.472373738777047
],
[
-3.0042651467881196,
4.42582753117965,
-0.4209548418770988
],
[
0,
0,
5.365702319999999
]
] | [
38,
12,
12,
12
] | [
1,
1,
1
] | -0.009119 | 0 | 0.068742 | 139 | 139 | [
"Mg",
"Sr"
] |
mp-758397 | mp-758397 | Fe2OF3 | # generated using pymatgen
data_Fe2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81310527
_cell_length_b 4.81310326
_cell_length_c 6.26555597
_cell_angle_alpha 89.84729189
_cell_angle_beta 90.15282856
_cell_angle_gamma 88.17993020
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2OF3
_chemical_formula_sum 'Fe4 O2 F6'
_cell_volume 145.07340581
_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
Fe Fe0 1 0.02801200 0.97198900 0.49852100 1
Fe Fe1 1 0.48793200 0.51204900 0.74986200 1
Fe Fe2 1 0.02790800 0.97209000 0.99829200 1
Fe Fe3 1 0.48777200 0.51223600 0.24992500 1
O O4 1 0.18858400 0.81142100 0.25200200 1
O O5 1 0.18871100 0.81130200 0.75214900 1
F F6 1 0.79986600 0.20013200 0.25060300 1
F F7 1 0.80003500 0.19996400 0.75031200 1
F F8 1 0.28713500 0.29185600 0.99954600 1
F F9 1 0.28748600 0.29157300 0.49962200 1
F F10 1 0.70814000 0.71286600 0.99953800 1
F F11 1 0.70842400 0.71251800 0.49962800 1
| # generated using pymatgen
data_Fe2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69779087
_cell_length_b 6.91400666
_cell_length_c 3.13277799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2OF3
_chemical_formula_sum 'Fe4 O2 F6'
_cell_volume 145.07447079
_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
Fe Fe0 1 0.47203525 0.50000000 0.00000000 1.0
Fe Fe1 1 0.01214075 0.50000000 0.50000000 1.0
Fe Fe2 1 0.97203525 0.00000000 0.00000000 1.0
Fe Fe3 1 0.51214075 0.00000000 0.50000000 1.0
O O4 1 0.31135250 0.50000000 0.50000000 1.0
O O5 1 0.81135250 0.00000000 0.50000000 1.0
F F6 1 0.70004425 0.50000000 0.50000000 1.0
F F7 1 0.00219750 0.28950800 0.00000000 1.0
F F8 1 0.00219750 0.71049200 0.00000000 1.0
F F9 1 0.20004425 0.00000000 0.50000000 1.0
F F10 1 0.50219750 0.78950800 0.00000000 1.0
F F11 1 0.50219750 0.21049200 0.00000000 1.0
| [
[
4.529646768257294,
4.675902630882434,
3.1484587023926127
],
[
2.386239140527106,
2.4633844331315884,
4.711445044455911
],
[
4.530116988030945,
4.676402939398189,
6.279804505899731
],
[
2.3871147231337817,
2.464154138540442,
1.5790662424709345
],
[
... | [
[
4.813086164812607,
0,
0.012828153105242147
],
[
-0.1529031634060795,
4.81065880533755,
0.012838276772585002
],
[
0,
0,
6.26555597
]
] | [
26,
26,
26,
26,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.32268 | 1.7041 | 0.033959 | 38 | 38 | [
"F",
"Fe",
"O"
] |
mp-1030536 | mp-1030536 | MoW3(SeS)4 | # generated using pymatgen
data_MoW3(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25173688
_cell_length_b 3.25173688
_cell_length_c 37.14788700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001793
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW3(SeS)4
_chemical_formula_sum 'Mo1 W3 Se4 S4'
_cell_volume 340.16957127
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.09391200 1
W W1 1 0.00000000 0.00000000 0.46964100 1
W W2 1 0.33333300 0.66666700 0.28179400 1
W W3 1 0.33333300 0.66666700 0.65754800 1
Se Se4 1 0.00000000 0.00000000 0.70352700 1
Se Se5 1 0.33333300 0.66666700 0.04822700 1
Se Se6 1 0.33333300 0.66666700 0.13961000 1
Se Se7 1 0.00000000 0.00000000 0.61157700 1
S S8 1 0.00000000 0.00000000 0.32359900 1
S S9 1 0.33333300 0.66666700 0.42786300 1
S S10 1 0.33333300 0.66666700 0.51144800 1
S S11 1 0.00000000 0.00000000 0.24000200 1
| # generated using pymatgen
data_MoW3(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25173688
_cell_length_b 3.25173688
_cell_length_c 37.14788700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW3(SeS)4
_chemical_formula_sum 'Mo1 W3 Se4 S4'
_cell_volume 340.16963246
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.09391200 1.0
W W1 1 0.00000000 0.00000000 0.46964100 1.0
W W2 1 0.33333333 0.66666667 0.28179400 1.0
W W3 1 0.33333333 0.66666667 0.65754800 1.0
Se Se4 1 0.00000000 0.00000000 0.70352700 1.0
Se Se5 1 0.33333333 0.66666667 0.04822700 1.0
Se Se6 1 0.33333333 0.66666667 0.13961000 1.0
Se Se7 1 0.00000000 0.00000000 0.61157700 1.0
S S8 1 0.00000000 0.00000000 0.32359900 1.0
S S9 1 0.33333333 0.66666667 0.42786300 1.0
S S10 1 0.33333333 0.66666667 0.51144800 1.0
S S11 1 0.00000000 0.00000000 0.24000200 1.0
| [
[
0,
0,
33.659254636056
],
[
0,
0,
19.701716201433
],
[
1.6258679993703578,
0.9386956663001157,
26.679835330722
],
[
1.6258679993703578,
0.9386956663001157,
12.721368198923999
],
[
0,
0,
11.013345502551
],
[
1.6258679993703578,
... | [
[
3.2517359987407164,
0,
9.211418392873865e-16
],
[
-1.6258679993703584,
2.8160869989003467,
1.9911145808807005e-16
],
[
0,
0,
37.147887
]
] | [
42,
74,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.027938 | 0.8405 | 0.076142 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-28983 | mp-28983 | Pd(PbBr3)2 | # generated using pymatgen
data_Pd(PbBr3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93277000
_cell_length_b 8.38332600
_cell_length_c 9.79974087
_cell_angle_alpha 89.29072323
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd(PbBr3)2
_chemical_formula_sum 'Pd2 Pb4 Br12'
_cell_volume 569.51407486
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.50000000 0.50000000 0.00000000 1
Pd Pd1 1 0.00000000 0.00000000 0.00000000 1
Pb Pb2 1 0.95847700 0.37871900 0.28256500 1
Pb Pb3 1 0.45847700 0.12128100 0.71743500 1
Pb Pb4 1 0.04152300 0.62128100 0.71743500 1
Pb Pb5 1 0.54152300 0.87871900 0.28256500 1
Br Br6 1 0.65612600 0.16755800 0.44332500 1
Br Br7 1 0.15612600 0.33244200 0.55667500 1
Br Br8 1 0.34387400 0.83244200 0.55667500 1
Br Br9 1 0.84387400 0.66755800 0.44332500 1
Br Br10 1 0.70400400 0.14521400 0.06541800 1
Br Br11 1 0.20400400 0.35478600 0.93458200 1
Br Br12 1 0.37341400 0.52730700 0.23557900 1
Br Br13 1 0.87341400 0.97269300 0.76442100 1
Br Br14 1 0.62658600 0.47269300 0.76442100 1
Br Br15 1 0.12658600 0.02730700 0.23557900 1
Br Br16 1 0.79599600 0.64521400 0.06541800 1
Br Br17 1 0.29599600 0.85478600 0.93458200 1
| # generated using pymatgen
data_Pd(PbBr3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38332600
_cell_length_b 6.93277000
_cell_length_c 9.79974087
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.70927677
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd(PbBr3)2
_chemical_formula_sum 'Pd2 Pb4 Br12'
_cell_volume 569.51407481
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd1 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb2 1 0.62128100 0.95847700 0.28256500 1.0
Pb Pb3 1 0.87871900 0.45847700 0.71743500 1.0
Pb Pb4 1 0.37871900 0.04152300 0.71743500 1.0
Pb Pb5 1 0.12128100 0.54152300 0.28256500 1.0
Br Br6 1 0.83244200 0.65612600 0.44332500 1.0
Br Br7 1 0.66755800 0.15612600 0.55667500 1.0
Br Br8 1 0.16755800 0.34387400 0.55667500 1.0
Br Br9 1 0.33244200 0.84387400 0.44332500 1.0
Br Br10 1 0.85478600 0.70400400 0.06541800 1.0
Br Br11 1 0.64521400 0.20400400 0.93458200 1.0
Br Br12 1 0.47269300 0.37341400 0.23557900 1.0
Br Br13 1 0.02730700 0.87341400 0.76442100 1.0
Br Br14 1 0.52730700 0.62658600 0.76442100 1.0
Br Br15 1 0.97269300 0.12658600 0.23557900 1.0
Br Br16 1 0.35478600 0.79599600 0.06541800 1.0
Br Br17 1 0.14521400 0.29599600 0.93458200 1.0
| [
[
3.4663849999999994,
4.191341828481606,
-0.05188817196100941
],
[
0,
0,
0
],
[
0.2878694087099995,
5.208002085081762,
2.7045895082033344
],
[
3.754254408709999,
7.366023400363058,
6.939486845913638
],
[
6.64490059129,
3.174681571881451,
6.... | [
[
6.93277,
0,
4.2450972948623976e-16
],
[
-5.132913354382414e-16,
8.382683656963213,
-0.10377634392201926
],
[
0,
0,
9.79974087
]
] | [
46,
46,
82,
82,
82,
82,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.074317 | 1.1865 | 0.012273 | 14 | 14 | [
"Br",
"Pb",
"Pd"
] |
mp-1517635 | mp-1517635 | KEuBiWO6 | # generated using pymatgen
data_KEuBiWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04103535
_cell_length_b 6.04103535
_cell_length_c 6.04103535
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KEuBiWO6
_chemical_formula_sum 'K1 Eu1 Bi1 W1 O6'
_cell_volume 155.89031441
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
Eu Eu1 1 0.75000000 0.75000000 0.75000000 1
Bi Bi2 1 0.00000000 0.00000000 0.00000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.72841971 0.27158029 0.27158029 1
O O5 1 0.27158029 0.72841971 0.72841971 1
O O6 1 0.72841971 0.27158029 0.72841971 1
O O7 1 0.27158029 0.72841971 0.27158029 1
O O8 1 0.72841971 0.72841971 0.27158029 1
O O9 1 0.27158029 0.27158029 0.72841971 1
| # generated using pymatgen
data_KEuBiWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54331412
_cell_length_b 8.54331412
_cell_length_c 8.54331412
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KEuBiWO6
_chemical_formula_sum 'K4 Eu4 Bi4 W4 O24'
_cell_volume 623.56125825
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.75000000 0.75000000 1.0
K K2 1 0.25000000 0.25000000 0.75000000 1.0
K K3 1 0.25000000 0.75000000 0.25000000 1.0
Eu Eu4 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu5 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.25000000 0.25000000 1.0
Bi Bi8 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi9 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi10 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi11 1 0.50000000 0.50000000 0.00000000 1.0
W W12 1 0.00000000 0.00000000 0.50000000 1.0
W W13 1 0.00000000 0.50000000 0.00000000 1.0
W W14 1 0.50000000 0.00000000 0.00000000 1.0
W W15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.27158029 1.0
O O17 1 0.00000000 0.00000000 0.72841971 1.0
O O18 1 0.00000000 0.77158029 0.50000000 1.0
O O19 1 0.00000000 0.22841971 0.50000000 1.0
O O20 1 0.72841971 0.00000000 0.00000000 1.0
O O21 1 0.77158029 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.77158029 1.0
O O23 1 0.00000000 0.50000000 0.22841971 1.0
O O24 1 0.00000000 0.27158029 0.00000000 1.0
O O25 1 0.00000000 0.72841971 0.00000000 1.0
O O26 1 0.72841971 0.50000000 0.50000000 1.0
O O27 1 0.77158029 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.77158029 1.0
O O29 1 0.50000000 0.00000000 0.22841971 1.0
O O30 1 0.50000000 0.77158029 0.00000000 1.0
O O31 1 0.50000000 0.22841971 0.00000000 1.0
O O32 1 0.22841971 0.00000000 0.50000000 1.0
O O33 1 0.27158029 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.27158029 1.0
O O35 1 0.50000000 0.50000000 0.72841971 1.0
O O36 1 0.50000000 0.27158029 0.50000000 1.0
O O37 1 0.50000000 0.72841971 0.50000000 1.0
O O38 1 0.22841971 0.50000000 0.00000000 1.0
O O39 1 0.27158029 0.50000000 0.50000000 1.0
| [
[
5.231690078259817,
3.6993635314038973,
9.061553024999998
],
[
1.743896692753272,
1.2331211771346313,
3.0205176749999993
],
[
0,
0,
0
],
[
3.4877933855065444,
2.4662423542692644,
6.041035349999998
],
[
2.6911126318492213,
3.5929190809730684,
... | [
[
5.231690078259818,
0,
3.020517674999999
],
[
1.7438966927532715,
4.93248470853853,
3.020517674999999
],
[
0,
0,
6.04103535
]
] | [
19,
63,
83,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.255876 | 0.7315 | 0.077787 | 216 | 216 | [
"Bi",
"Eu",
"K",
"O",
"W"
] |
mp-864888 | mp-864888 | Dy2Mg | # generated using pymatgen
data_Dy2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74122141
_cell_length_b 8.74122141
_cell_length_c 5.48139400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 155.70601091
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Mg
_chemical_formula_sum 'Dy4 Mg2'
_cell_volume 172.31351132
_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 0.59352300 0.40647700 0.75000000 1
Dy Dy1 1 0.27360500 0.72639500 0.75000000 1
Dy Dy2 1 0.40647700 0.59352300 0.25000000 1
Dy Dy3 1 0.72639500 0.27360500 0.25000000 1
Mg Mg4 1 0.93478000 0.06522000 0.75000000 1
Mg Mg5 1 0.06522000 0.93478000 0.25000000 1
| # generated using pymatgen
data_Dy2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67866400
_cell_length_b 17.09102800
_cell_length_c 5.48139400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Mg
_chemical_formula_sum 'Dy8 Mg4'
_cell_volume 344.62702266
_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 0.50000000 0.90647700 0.75000000 1.0
Dy Dy1 1 0.00000000 0.72639500 0.75000000 1.0
Dy Dy2 1 0.00000000 0.59352300 0.25000000 1.0
Dy Dy3 1 0.50000000 0.77360500 0.25000000 1.0
Dy Dy4 1 0.00000000 0.40647700 0.75000000 1.0
Dy Dy5 1 0.50000000 0.22639500 0.75000000 1.0
Dy Dy6 1 0.50000000 0.09352300 0.25000000 1.0
Dy Dy7 1 0.00000000 0.27360500 0.25000000 1.0
Mg Mg8 1 0.50000000 0.56522000 0.75000000 1.0
Mg Mg9 1 0.00000000 0.93478000 0.25000000 1.0
Mg Mg10 1 0.00000000 0.06522000 0.75000000 1.0
Mg Mg11 1 0.50000000 0.43478000 0.25000000 1.0
| [
[
2.1344881336508705,
4.1110454999999995,
1.1755843813489508
],
[
0.9839662924731587,
4.1110454999999995,
4.571495373459881
],
[
1.4618141724954292,
1.3703484999999997,
6.791570786052346
],
[
2.612336013673141,
1.3703484999999997,
3.3956597939414146
],
... | [
[
3.5963023061462986,
0,
-0.7740662425987033
],
[
8.814753843201617e-16,
5.481394,
3.356385808482753e-16
],
[
0,
0,
8.74122141
]
] | [
66,
66,
66,
66,
12,
12
] | [
1,
1,
1
] | -0.046781 | 0 | 0.006329 | 63 | 63 | [
"Dy",
"Mg"
] |
mp-1185193 | mp-1185193 | La2CdIn | # generated using pymatgen
data_La2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60111726
_cell_length_b 5.60111726
_cell_length_c 5.60111726
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2CdIn
_chemical_formula_sum 'La2 Cd1 In1'
_cell_volume 124.25360490
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
La La1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_La2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92117599
_cell_length_b 7.92117599
_cell_length_c 7.92117599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2CdIn
_chemical_formula_sum 'La8 Cd4 In4'
_cell_volume 497.01441838
_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 0.75000000 0.25000000 0.25000000 1.0
La La1 1 0.75000000 0.25000000 0.75000000 1.0
La La2 1 0.75000000 0.75000000 0.75000000 1.0
La La3 1 0.75000000 0.75000000 0.25000000 1.0
La La4 1 0.25000000 0.25000000 0.75000000 1.0
La La5 1 0.25000000 0.25000000 0.25000000 1.0
La La6 1 0.25000000 0.75000000 0.25000000 1.0
La La7 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 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
| [
[
1.6169032789118316,
1.1433232730413183,
2.8005586300000016
],
[
4.850709836735488,
3.4299698191239534,
8.40167589
],
[
3.2338065578236592,
2.2866465460826357,
5.60111726
],
[
0,
0,
0
]
] | [
[
4.850709836735487,
0,
2.80055863
],
[
1.6169032789118292,
4.5732930921652715,
2.80055863
],
[
0,
0,
5.601117259999999
]
] | [
57,
57,
48,
49
] | [
1,
1,
1
] | -0.420016 | 0 | 0 | 225 | 225 | [
"Cd",
"In",
"La"
] |
mp-1018742 | mp-1018742 | LaNi2Rh3 | # generated using pymatgen
data_LaNi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31033970
_cell_length_b 5.31033970
_cell_length_c 4.05966900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999630
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNi2Rh3
_chemical_formula_sum 'La1 Ni2 Rh3'
_cell_volume 99.14387313
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.66666700 0.33333300 0.00000000 1
Ni Ni2 1 0.33333300 0.66666700 0.00000000 1
Rh Rh3 1 0.50000000 0.50000000 0.50000000 1
Rh Rh4 1 0.50000000 0.00000000 0.50000000 1
Rh Rh5 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_LaNi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31033970
_cell_length_b 5.31033970
_cell_length_c 4.05966900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNi2Rh3
_chemical_formula_sum 'La1 Ni2 Rh3'
_cell_volume 99.14386932
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni2 1 0.33333333 0.66666667 0.00000000 1.0
Rh Rh3 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh4 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh5 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
4.059669000000001,
1.5329630847961373,
2.6551697510055656
],
[
1.1738108966121979e-15,
3.065926169592274,
-1.9798886917555344e-7
],
[
2.029834500000001,
2.2994446271942057,
3.9827546265083478
],
[
2.029834500000001,
2.29944462719... | [
[
4.059669,
0,
2.485830323223868e-16
],
[
1.7607163449182969e-15,
4.5988892543884115,
-2.655170146983304
],
[
0,
0,
5.3103397
]
] | [
57,
28,
28,
45,
45,
45
] | [
1,
1,
1
] | -0.361747 | 0 | 0 | 191 | 191 | [
"La",
"Ni",
"Rh"
] |
mp-1226178 | mp-1226178 | Cr12BP3 | # generated using pymatgen
data_Cr12BP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46244600
_cell_length_b 6.68693698
_cell_length_c 6.74908508
_cell_angle_alpha 85.43454322
_cell_angle_beta 108.94953748
_cell_angle_gamma 108.90029558
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr12BP3
_chemical_formula_sum 'Cr12 B1 P3'
_cell_volume 180.13518965
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.06349500 0.02992600 0.60337100 1
Cr Cr1 1 0.39696500 0.94795900 0.39670100 1
Cr Cr2 1 0.98529400 0.38483900 0.05661600 1
Cr Cr3 1 0.54757900 0.61806700 0.93908700 1
Cr Cr4 1 0.67283900 0.01499600 0.81669700 1
Cr Cr5 1 0.83337800 0.97652200 0.17143600 1
Cr Cr6 1 0.33485700 0.17396600 0.02159300 1
Cr Cr7 1 0.14227500 0.81553300 0.96169400 1
Cr Cr8 1 0.65250000 0.67660700 0.62001900 1
Cr Cr9 1 0.35493200 0.33294300 0.38529900 1
Cr Cr10 1 0.03352700 0.40408100 0.67758800 1
Cr Cr11 1 0.97948300 0.62837200 0.34413400 1
B B12 1 0.22068100 0.75070200 0.66748000 1
P P13 1 0.78854400 0.24878800 0.34067800 1
P P14 1 0.53717400 0.32979800 0.75067700 1
P P15 1 0.45647800 0.66690000 0.24693000 1
| # generated using pymatgen
data_Cr12BP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46244600
_cell_length_b 6.68693698
_cell_length_c 6.74908508
_cell_angle_alpha 85.43454322
_cell_angle_beta 108.94953748
_cell_angle_gamma 108.90029558
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr12BP3
_chemical_formula_sum 'Cr12 B1 P3'
_cell_volume 180.13518949
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.06349500 0.02992600 0.60337100 1.0
Cr Cr1 1 0.39696500 0.94795900 0.39670100 1.0
Cr Cr2 1 0.98529400 0.38483900 0.05661600 1.0
Cr Cr3 1 0.54757900 0.61806700 0.93908700 1.0
Cr Cr4 1 0.67283900 0.01499600 0.81669700 1.0
Cr Cr5 1 0.83337800 0.97652200 0.17143600 1.0
Cr Cr6 1 0.33485700 0.17396600 0.02159300 1.0
Cr Cr7 1 0.14227500 0.81553300 0.96169400 1.0
Cr Cr8 1 0.65250000 0.67660700 0.62001900 1.0
Cr Cr9 1 0.35493200 0.33294300 0.38529900 1.0
Cr Cr10 1 0.03352700 0.40408100 0.67758800 1.0
Cr Cr11 1 0.97948300 0.62837200 0.34413400 1.0
B B12 1 0.22068100 0.75070200 0.66748000 1.0
P P13 1 0.78854400 0.24878800 0.34067800 1.0
P P14 1 0.53717400 0.32979800 0.75067700 1.0
P P15 1 0.45647800 0.66690000 0.24693000 1.0
| [
[
2.3123344298711523,
6.134567743281428,
3.28523226236838
],
[
1.7851037874514335,
0.3290976151593681,
4.674663354107301
],
[
5.454934016916338,
3.8901638715445905,
8.122211456697485
],
[
3.1160046755109954,
2.4152733316166657,
1.4079013656500672
],
[
... | [
[
4.220603510568571,
0,
1.4491136289098423
],
[
2.107413671500938,
6.323814207247517,
0.5322665346204819
],
[
0,
0,
6.74908508
]
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
5,
15,
15,
15
] | [
1,
1,
1
] | -0.301125 | 0 | 0.029549 | 1 | 1 | [
"B",
"Cr",
"P"
] |
mp-39259 | mp-39259 | BaLaZnRuO6 | # generated using pymatgen
data_BaLaZnRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69471400
_cell_length_b 5.71738099
_cell_length_c 5.72082360
_cell_angle_alpha 90.43124182
_cell_angle_beta 119.35121455
_cell_angle_gamma 119.74964445
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLaZnRuO6
_chemical_formula_sum 'Ba1 La1 Zn1 Ru1 O6'
_cell_volume 132.99236216
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.49946300 0.75043100 0.24967400 1
La La1 1 0.48271500 0.24988800 0.73525000 1
Zn Zn2 1 0.99289900 0.00115900 0.99862400 1
Ru Ru3 1 0.99989300 0.50047200 0.50142800 1
O O4 1 0.05066600 0.80555600 0.32233700 1
O O5 1 0.48588700 0.67947300 0.72128100 1
O O6 1 0.91006500 0.26104100 0.16757200 1
O O7 1 0.04755100 0.74097100 0.78845200 1
O O8 1 0.51790800 0.28685600 0.30554600 1
O O9 1 0.01295300 0.22415300 0.70983700 1
| # generated using pymatgen
data_BaLaZnRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69471400
_cell_length_b 5.71738099
_cell_length_c 5.72082360
_cell_angle_alpha 90.43124182
_cell_angle_beta 119.35121455
_cell_angle_gamma 119.74964445
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLaZnRuO6
_chemical_formula_sum 'Ba1 La1 Zn1 Ru1 O6'
_cell_volume 132.99236222
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.49946300 0.75043100 0.24967400 1.0
La La1 1 0.48271500 0.24988800 0.73525000 1.0
Zn Zn2 1 0.99289900 0.00115900 0.99862400 1.0
Ru Ru3 1 0.99989300 0.50047200 0.50142800 1.0
O O4 1 0.05066600 0.80555600 0.32233700 1.0
O O5 1 0.48588700 0.67947300 0.72128100 1.0
O O6 1 0.91006500 0.26104100 0.16757200 1.0
O O7 1 0.04755100 0.74097100 0.78845200 1.0
O O8 1 0.51790800 0.28685600 0.30554600 1.0
O O9 1 0.01295300 0.22415300 0.70983700 1.0
| [
[
0.01848195872093087,
3.514585259553213,
0.0018817928114875833
],
[
1.5766540842983614,
1.1703310248900076,
2.848064999455212
],
[
4.9246444192711785,
0.005428086414103594,
2.9413920424886135
],
[
3.322089669662507,
2.343921711681841,
0.05601243821862197
... | [
[
4.963692011758738,
0,
-2.791331072122851
],
[
-3.2790470337021307,
4.683422272738217,
-0.04303197418445837
],
[
0,
0,
5.7208236
]
] | [
56,
57,
30,
44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.470143 | 0.3832 | 0.042115 | 1 | 1 | [
"Ba",
"La",
"O",
"Ru",
"Zn"
] |
mp-1186730 | mp-1186730 | Pr3Sc | # generated using pymatgen
data_Pr3Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24776112
_cell_length_b 7.24776112
_cell_length_c 5.87458500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999200
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Sc
_chemical_formula_sum 'Pr6 Sc2'
_cell_volume 267.24869980
_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 0.17075200 0.34150400 0.25000000 1
Pr Pr1 1 0.17075200 0.82924800 0.25000000 1
Pr Pr2 1 0.65849600 0.82924800 0.25000000 1
Pr Pr3 1 0.82924800 0.65849600 0.75000000 1
Pr Pr4 1 0.34150400 0.17075200 0.75000000 1
Pr Pr5 1 0.82924800 0.17075200 0.75000000 1
Sc Sc6 1 0.33333300 0.66666700 0.75000000 1
Sc Sc7 1 0.66666700 0.33333300 0.25000000 1
| # generated using pymatgen
data_Pr3Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24776112
_cell_length_b 7.24776112
_cell_length_c 5.87458500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Sc
_chemical_formula_sum 'Pr6 Sc2'
_cell_volume 267.24867802
_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 0.17075200 0.34150400 0.25000000 1.0
Pr Pr1 1 0.17075200 0.82924800 0.25000000 1.0
Pr Pr2 1 0.65849600 0.82924800 0.25000000 1.0
Pr Pr3 1 0.82924800 0.65849600 0.75000000 1.0
Pr Pr4 1 0.34150400 0.17075200 0.75000000 1.0
Pr Pr5 1 0.82924800 0.17075200 0.75000000 1.0
Sc Sc6 1 0.33333333 0.66666667 0.75000000 1.0
Sc Sc7 1 0.66666667 0.33333333 0.25000000 1.0
| [
[
4.405938750000002,
5.204978865061461,
-1.7675267266087578
],
[
4.405938750000002,
5.204978865061461,
1.767525273104522
],
[
4.405938750000001,
2.1435337828176246,
-2.992937638998341e-7
],
[
1.4686462500000004,
1.0717668914088136,
5.391406410209758
],
... | [
[
5.874585,
0,
3.597145858284527e-16
],
[
2.403095233434465e-15,
6.276745756470274,
-3.623881436399
],
[
0,
0,
7.24776112
]
] | [
59,
59,
59,
59,
59,
59,
21,
21
] | [
1,
1,
1
] | 0.05285 | 0 | 0.05285 | 194 | 194 | [
"Pr",
"Sc"
] |
mp-1104812 | mp-1104812 | Ho3SbO3 | # generated using pymatgen
data_Ho3SbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80503926
_cell_length_b 6.80503926
_cell_length_c 11.69258586
_cell_angle_alpha 62.97646571
_cell_angle_beta 62.97646571
_cell_angle_gamma 32.89429602
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3SbO3
_chemical_formula_sum 'Ho6 Sb2 O6'
_cell_volume 258.97306671
_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 0.12086300 0.12086300 0.55697000 1
Ho Ho1 1 0.87913700 0.87913700 0.44303000 1
Ho Ho2 1 0.34249000 0.34249000 0.20754500 1
Ho Ho3 1 0.65751000 0.65751000 0.79245500 1
Ho Ho4 1 0.87189100 0.87189100 0.90173400 1
Ho Ho5 1 0.12810900 0.12810900 0.09826600 1
Sb Sb6 1 0.38232500 0.38232500 0.68039500 1
Sb Sb7 1 0.61767500 0.61767500 0.31960500 1
O O8 1 0.31079000 0.31079000 0.40906800 1
O O9 1 0.68921000 0.68921000 0.59093200 1
O O10 1 0.33538100 0.33538100 0.01555100 1
O O11 1 0.66461900 0.66461900 0.98444900 1
O O12 1 0.93674400 0.93674400 0.19142100 1
O O13 1 0.06325600 0.06325600 0.80857900 1
| # generated using pymatgen
data_Ho3SbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.05317200
_cell_length_b 3.85343200
_cell_length_c 11.69258586
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.27742877
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3SbO3
_chemical_formula_sum 'Ho12 Sb4 O12'
_cell_volume 517.94613322
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.87913700 0.00000000 0.55697000 1.0
Ho Ho1 1 0.12086300 0.00000000 0.44303000 1.0
Ho Ho2 1 0.65751000 0.00000000 0.20754500 1.0
Ho Ho3 1 0.34249000 0.00000000 0.79245500 1.0
Ho Ho4 1 0.12810900 0.00000000 0.90173400 1.0
Ho Ho5 1 0.87189100 0.00000000 0.09826600 1.0
Ho Ho6 1 0.37913700 0.50000000 0.55697000 1.0
Ho Ho7 1 0.62086300 0.50000000 0.44303000 1.0
Ho Ho8 1 0.15751000 0.50000000 0.20754500 1.0
Ho Ho9 1 0.84249000 0.50000000 0.79245500 1.0
Ho Ho10 1 0.62810900 0.50000000 0.90173400 1.0
Ho Ho11 1 0.37189100 0.50000000 0.09826600 1.0
Sb Sb12 1 0.11767500 0.50000000 0.68039500 1.0
Sb Sb13 1 0.88232500 0.50000000 0.31960500 1.0
Sb Sb14 1 0.61767500 0.00000000 0.68039500 1.0
Sb Sb15 1 0.38232500 0.00000000 0.31960500 1.0
O O16 1 0.18921000 0.50000000 0.40906800 1.0
O O17 1 0.81079000 0.50000000 0.59093200 1.0
O O18 1 0.66461900 0.00000000 0.01555100 1.0
O O19 1 0.33538100 0.00000000 0.98444900 1.0
O O20 1 0.06325600 0.00000000 0.19142100 1.0
O O21 1 0.93674400 0.00000000 0.80857900 1.0
O O22 1 0.68921000 0.00000000 0.40906800 1.0
O O23 1 0.31079000 0.00000000 0.59093200 1.0
O O24 1 0.16461900 0.50000000 0.01555100 1.0
O O25 1 0.83538100 0.50000000 0.98444900 1.0
O O26 1 0.56325600 0.50000000 0.19142100 1.0
O O27 1 0.43674400 0.50000000 0.80857900 1.0
| [
[
0.8162001153588345,
1.307829886321295,
6.140218968284007
],
[
4.752160785474019,
5.18896047214796,
6.052928069307069
],
[
1.4887627260472733,
0.698242543776483,
2.5292557603482297
],
[
4.07959817478558,
5.798547814692771,
9.663891277242847
],
[
3... | [
[
3.788282187223209,
0,
0.7055892877180121
],
[
1.780078713609644,
6.496790358469254,
0.9651912461248905
],
[
0,
0,
10.522366503748174
]
] | [
67,
67,
67,
67,
67,
67,
51,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.189614 | 0.3749 | 0.034985 | 12 | 12 | [
"Ho",
"O",
"Sb"
] |
mp-1207187 | mp-1207187 | Tb2In8Co | # generated using pymatgen
data_Tb2In8Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64003700
_cell_length_b 4.64003700
_cell_length_c 12.02607200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2In8Co
_chemical_formula_sum 'Tb2 In8 Co1'
_cell_volume 258.92064902
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.30596000 1
Tb Tb1 1 0.00000000 0.00000000 0.69404000 1
In In2 1 0.00000000 0.50000000 0.11928100 1
In In3 1 0.00000000 0.50000000 0.88071900 1
In In4 1 0.50000000 0.00000000 0.11928100 1
In In5 1 0.50000000 0.00000000 0.88071900 1
In In6 1 0.50000000 0.50000000 0.30476000 1
In In7 1 0.50000000 0.50000000 0.69524000 1
In In8 1 0.00000000 0.50000000 0.50000000 1
In In9 1 0.50000000 0.00000000 0.50000000 1
Co Co10 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Tb2In8Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64003700
_cell_length_b 4.64003700
_cell_length_c 12.02607200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2In8Co
_chemical_formula_sum 'Tb2 In8 Co1'
_cell_volume 258.92064902
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.30596000 1.0
Tb Tb1 1 0.00000000 0.00000000 0.69404000 1.0
In In2 1 0.00000000 0.50000000 0.11928100 1.0
In In3 1 0.00000000 0.50000000 0.88071900 1.0
In In4 1 0.50000000 0.00000000 0.11928100 1.0
In In5 1 0.50000000 0.00000000 0.88071900 1.0
In In6 1 0.50000000 0.50000000 0.30476000 1.0
In In7 1 0.50000000 0.50000000 0.69524000 1.0
In In8 1 0.00000000 0.50000000 0.50000000 1.0
In In9 1 0.50000000 0.00000000 0.50000000 1.0
Co Co10 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
3.67949698912
],
[
0,
0,
8.346575010879999
],
[
-1.4206016149938218e-16,
2.3200185,
1.4344818942320001
],
[
-1.4206016149938218e-16,
2.3200185,
10.591590105768
],
[
2.3200185,
0,
1.4344818942320001
],
[
2.3200185,
0,
... | [
[
4.640037,
0,
2.8412032299876437e-16
],
[
-2.8412032299876437e-16,
4.640037,
2.8412032299876437e-16
],
[
0,
0,
12.026072
]
] | [
65,
65,
49,
49,
49,
49,
49,
49,
49,
49,
27
] | [
1,
1,
1
] | -0.301715 | 0 | 0.007097 | 123 | 123 | [
"Co",
"In",
"Tb"
] |
mp-753605 | mp-753605 | LiCuS | # generated using pymatgen
data_LiCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92905500
_cell_length_b 5.15033700
_cell_length_c 8.32292900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuS
_chemical_formula_sum 'Li4 Cu4 S4'
_cell_volume 211.28832538
_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 0.01399700 0.63853600 1
Li Li1 1 0.75000000 0.51399700 0.86146400 1
Li Li2 1 0.25000000 0.48600300 0.13853600 1
Li Li3 1 0.75000000 0.98600300 0.36146400 1
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1
Cu Cu6 1 0.50000000 0.00000000 0.00000000 1
Cu Cu7 1 0.00000000 0.00000000 0.00000000 1
S S8 1 0.75000000 0.21786800 0.62761600 1
S S9 1 0.25000000 0.71786800 0.87238400 1
S S10 1 0.75000000 0.28213200 0.12761600 1
S S11 1 0.25000000 0.78213200 0.37238400 1
| # generated using pymatgen
data_LiCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92905500
_cell_length_b 5.15033700
_cell_length_c 8.32292900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuS
_chemical_formula_sum 'Li4 Cu4 S4'
_cell_volume 211.28832538
_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 0.01399700 0.63853600 1.0
Li Li1 1 0.75000000 0.51399700 0.86146400 1.0
Li Li2 1 0.25000000 0.48600300 0.13853600 1.0
Li Li3 1 0.75000000 0.98600300 0.36146400 1.0
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu7 1 0.00000000 0.00000000 0.00000000 1.0
S S8 1 0.75000000 0.21786800 0.62761600 1.0
S S9 1 0.25000000 0.71786800 0.87238400 1.0
S S10 1 0.75000000 0.28213200 0.12761600 1.0
S S11 1 0.25000000 0.78213200 0.37238400 1.0
| [
[
1.23226375,
0.072089266989,
5.314489791944
],
[
3.69679125,
2.6472577669890005,
7.169903708056001
],
[
1.2322637499999998,
2.5030792330110003,
1.1530252919440003
],
[
3.6967912499999995,
5.0782477330110005,
3.0084392080560005
],
[
2.4645275,
... | [
[
4.929055,
0,
3.0181757142856284e-16
],
[
-3.153671860790091e-16,
5.150337,
3.153671860790091e-16
],
[
0,
0,
8.322929
]
] | [
3,
3,
3,
3,
29,
29,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.885357 | 0.9218 | 0.023698 | 62 | 62 | [
"Li",
"Cu",
"S"
] |
mp-613612 | mp-613612 | Yb(Fe2Ge)2 | # generated using pymatgen
data_Yb(Fe2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22652500
_cell_length_b 7.22652500
_cell_length_c 3.84757500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(Fe2Ge)2
_chemical_formula_sum 'Yb2 Fe8 Ge4'
_cell_volume 200.93061481
_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 0.00000000 0.00000000 0.50000000 1
Yb Yb1 1 0.50000000 0.50000000 0.00000000 1
Fe Fe2 1 0.40810900 0.85861400 0.50000000 1
Fe Fe3 1 0.85861400 0.40810900 0.50000000 1
Fe Fe4 1 0.64138600 0.90810900 0.00000000 1
Fe Fe5 1 0.09189100 0.35861400 0.00000000 1
Fe Fe6 1 0.35861400 0.09189100 0.00000000 1
Fe Fe7 1 0.59189100 0.14138600 0.50000000 1
Fe Fe8 1 0.14138600 0.59189100 0.50000000 1
Fe Fe9 1 0.90810900 0.64138600 0.00000000 1
Ge Ge10 1 0.28448500 0.28448500 0.50000000 1
Ge Ge11 1 0.78448500 0.21551500 0.00000000 1
Ge Ge12 1 0.21551500 0.78448500 0.00000000 1
Ge Ge13 1 0.71551500 0.71551500 0.50000000 1
| # generated using pymatgen
data_Yb(Fe2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22652500
_cell_length_b 7.22652500
_cell_length_c 3.84757500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(Fe2Ge)2
_chemical_formula_sum 'Yb2 Fe8 Ge4'
_cell_volume 200.93061481
_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 0.00000000 0.00000000 0.50000000 1.0
Yb Yb1 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe2 1 0.85861400 0.40810900 0.50000000 1.0
Fe Fe3 1 0.40810900 0.85861400 0.50000000 1.0
Fe Fe4 1 0.90810900 0.64138600 0.00000000 1.0
Fe Fe5 1 0.35861400 0.09189100 0.00000000 1.0
Fe Fe6 1 0.09189100 0.35861400 0.00000000 1.0
Fe Fe7 1 0.14138600 0.59189100 0.50000000 1.0
Fe Fe8 1 0.59189100 0.14138600 0.50000000 1.0
Fe Fe9 1 0.64138600 0.90810900 0.00000000 1.0
Ge Ge10 1 0.28448500 0.28448500 0.50000000 1.0
Ge Ge11 1 0.21551500 0.78448500 0.00000000 1.0
Ge Ge12 1 0.78448500 0.21551500 0.00000000 1.0
Ge Ge13 1 0.71551500 0.71551500 0.50000000 1.0
| [
[
1.9237874999999998,
0,
1.177980102057344e-16
],
[
3.847575,
3.6132625,
3.6132625
],
[
1.9237874999999998,
2.9492098912249993,
6.20479553635
],
[
1.9237874999999995,
6.20479553635,
2.9492098912249998
],
[
3.8475749999999995,
4.634991963650001,... | [
[
3.847575,
0,
2.3559602041146886e-16
],
[
-4.424970355104163e-16,
7.226525,
4.424970355104163e-16
],
[
0,
0,
7.226525
]
] | [
70,
70,
26,
26,
26,
26,
26,
26,
26,
26,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.22358 | 0 | 0.062563 | 136 | 136 | [
"Fe",
"Ge",
"Yb"
] |
mp-1223807 | mp-1223807 | InAgSe2 | # generated using pymatgen
data_InAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55943909
_cell_length_b 7.55943909
_cell_length_c 7.55943902
_cell_angle_alpha 33.55121235
_cell_angle_beta 33.55121235
_cell_angle_gamma 33.55121267
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAgSe2
_chemical_formula_sum 'In1 Ag1 Se2'
_cell_volume 117.53253636
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50769300 0.50769300 0.50769300 1
Ag Ag1 1 0.99357300 0.99357300 0.99357300 1
Se Se2 1 0.12201300 0.12201300 0.12201300 1
Se Se3 1 0.62672000 0.62672000 0.62672000 1
| # generated using pymatgen
data_InAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36367397
_cell_length_b 4.36367397
_cell_length_c 21.38179412
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAgSe2
_chemical_formula_sum 'In3 Ag3 Se6'
_cell_volume 352.59761102
_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
In In0 1 0.33333333 0.66666667 0.17435967 1.0
In In1 1 0.00000000 0.00000000 0.50769300 1.0
In In2 1 0.66666667 0.33333333 0.84102633 1.0
Ag Ag3 1 0.66666667 0.33333333 0.32690633 1.0
Ag Ag4 1 0.33333333 0.66666667 0.66023967 1.0
Ag Ag5 1 0.00000000 0.00000000 0.99357300 1.0
Se Se6 1 0.00000000 0.00000000 0.12201300 1.0
Se Se7 1 0.33333333 0.66666667 0.29338667 1.0
Se Se8 1 0.66666667 0.33333333 0.45534633 1.0
Se Se9 1 0.00000000 0.00000000 0.62672000 1.0
Se Se10 1 0.33333333 0.66666667 0.78867967 1.0
Se Se11 1 0.66666667 0.33333333 0.96005333 1.0
| [
[
3.0853090678453103,
1.8893165788944828,
4.884095086429158
],
[
6.038058012354452,
3.6974587816690963,
2.648488002817329
],
[
0.7414871099168392,
0.45405625789729726,
5.099730943437907
],
[
3.808649910477421,
2.3322608078597704,
2.4845829587955754
]
] | [
[
4.177966761804563,
0,
1.2594617904636647
],
[
1.8991488727330623,
3.721376065642983,
1.2594617904636647
],
[
0,
0,
7.55943902
]
] | [
49,
47,
34,
34
] | [
1,
1,
1
] | -0.584881 | 0 | 0.070825 | 160 | 160 | [
"Ag",
"In",
"Se"
] |
mp-14338 | mp-14338 | Cs2Pt3Se4 | # generated using pymatgen
data_Cs2Pt3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28010930
_cell_length_b 8.01937709
_cell_length_c 6.69495580
_cell_angle_alpha 77.62491019
_cell_angle_beta 57.57230830
_cell_angle_gamma 44.80278151
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Pt3Se4
_chemical_formula_sum 'Cs2 Pt3 Se4'
_cell_volume 284.54976234
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64496600 0.64496600 0.35503400 1
Cs Cs1 1 0.35503400 0.35503400 0.64496600 1
Pt Pt2 1 0.50000000 0.50000000 0.00000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
Pt Pt4 1 0.00000000 0.00000000 0.50000000 1
Se Se5 1 0.05997500 0.72421400 0.27578600 1
Se Se6 1 0.72421400 0.05997500 0.94002500 1
Se Se7 1 0.94002500 0.27578600 0.72421400 1
Se Se8 1 0.27578600 0.94002500 0.05997500 1
| # generated using pymatgen
data_Cs2Pt3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78416000
_cell_length_b 11.54404200
_cell_length_c 14.53330000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Pt3Se4
_chemical_formula_sum 'Cs8 Pt12 Se16'
_cell_volume 1138.19904886
_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 0.50000000 0.00000000 0.14496600 1.0
Cs Cs1 1 0.00000000 0.00000000 0.35503400 1.0
Cs Cs2 1 0.50000000 0.50000000 0.64496600 1.0
Cs Cs3 1 0.00000000 0.50000000 0.85503400 1.0
Cs Cs4 1 0.00000000 0.00000000 0.64496600 1.0
Cs Cs5 1 0.50000000 0.00000000 0.85503400 1.0
Cs Cs6 1 0.00000000 0.50000000 0.14496600 1.0
Cs Cs7 1 0.50000000 0.50000000 0.35503400 1.0
Pt Pt8 1 0.25000000 0.75000000 0.00000000 1.0
Pt Pt9 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt10 1 0.25000000 0.25000000 0.00000000 1.0
Pt Pt11 1 0.25000000 0.25000000 0.50000000 1.0
Pt Pt12 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt13 1 0.25000000 0.75000000 0.50000000 1.0
Pt Pt14 1 0.75000000 0.75000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt16 1 0.75000000 0.25000000 0.50000000 1.0
Pt Pt17 1 0.75000000 0.25000000 0.00000000 1.0
Pt Pt18 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt19 1 0.75000000 0.75000000 0.00000000 1.0
Se Se20 1 0.00000000 0.33211950 0.39209450 1.0
Se Se21 1 0.00000000 0.66788050 0.39209450 1.0
Se Se22 1 0.50000000 0.66788050 0.10790550 1.0
Se Se23 1 0.50000000 0.33211950 0.10790550 1.0
Se Se24 1 0.00000000 0.83211950 0.89209450 1.0
Se Se25 1 0.00000000 0.16788050 0.89209450 1.0
Se Se26 1 0.50000000 0.16788050 0.60790550 1.0
Se Se27 1 0.50000000 0.83211950 0.60790550 1.0
Se Se28 1 0.50000000 0.33211950 0.89209450 1.0
Se Se29 1 0.50000000 0.66788050 0.89209450 1.0
Se Se30 1 0.00000000 0.66788050 0.60790550 1.0
Se Se31 1 0.00000000 0.33211950 0.60790550 1.0
Se Se32 1 0.50000000 0.83211950 0.39209450 1.0
Se Se33 1 0.50000000 0.16788050 0.39209450 1.0
Se Se34 1 0.00000000 0.16788050 0.10790550 1.0
Se Se35 1 0.00000000 0.83211950 0.10790550 1.0
| [
[
1.8635804988638789,
3.4995835521164236,
0.47427888641209537
],
[
1.0258439031416207,
1.9264134029423299,
4.675497089659753
],
[
3.2697010754411706,
5.187550508402203e-16,
-0.7174002781185184
],
[
0,
0,
0
],
[
-1.8249888744384197,
2.7129984775... | [
[
6.53940215088234,
0,
-1.4348005562370363
],
[
-3.6499777488768395,
5.4259969550587535,
-1.4348005576911151
],
[
0,
0,
8.01937709
]
] | [
55,
55,
78,
78,
78,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.916459 | 1.4184 | 0 | 69 | 69 | [
"Cs",
"Pt",
"Se"
] |
mp-1227140 | mp-1227140 | CaSmMgNbO6 | # generated using pymatgen
data_CaSmMgNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72762500
_cell_length_b 5.50178600
_cell_length_c 9.60516830
_cell_angle_alpha 55.29215373
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSmMgNbO6
_chemical_formula_sum 'Ca2 Sm2 Mg2 Nb2 O12'
_cell_volume 248.82268644
_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 0.19780000 0.73679600 0.75131300 1
Ca Ca1 1 0.80220000 0.73679600 0.25131300 1
Sm Sm2 1 0.31178800 0.26772000 0.24719300 1
Sm Sm3 1 0.68821200 0.26772000 0.74719300 1
Mg Mg4 1 0.24684100 0.50173200 0.49973100 1
Mg Mg5 1 0.75315900 0.50173200 0.99973100 1
Nb Nb6 1 0.75454700 0.00141100 0.49915500 1
Nb Nb7 1 0.24545300 0.00141100 0.99915500 1
O O8 1 0.95136200 0.24324500 0.94299300 1
O O9 1 0.04863800 0.24324500 0.44299300 1
O O10 1 0.53798400 0.74934500 0.05533900 1
O O11 1 0.46201600 0.74934500 0.55533900 1
O O12 1 0.94108500 0.64681000 0.55281800 1
O O13 1 0.05891500 0.64681000 0.05281800 1
O O14 1 0.55374100 0.34189900 0.45146500 1
O O15 1 0.44625900 0.34189900 0.95146500 1
O O16 1 0.78665600 0.86271800 0.74486600 1
O O17 1 0.21334400 0.86271800 0.24486600 1
O O18 1 0.71285600 0.14832400 0.25512700 1
O O19 1 0.28714400 0.14832400 0.75512700 1
| # generated using pymatgen
data_CaSmMgNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50178600
_cell_length_b 5.72762500
_cell_length_c 9.60516830
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.70784627
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSmMgNbO6
_chemical_formula_sum 'Ca2 Sm2 Mg2 Nb2 O12'
_cell_volume 248.82268637
_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 0.26320400 0.80220000 0.75131300 1.0
Ca Ca1 1 0.26320400 0.19780000 0.25131300 1.0
Sm Sm2 1 0.73228000 0.68821200 0.24719300 1.0
Sm Sm3 1 0.73228000 0.31178800 0.74719300 1.0
Mg Mg4 1 0.49826800 0.75315900 0.49973100 1.0
Mg Mg5 1 0.49826800 0.24684100 0.99973100 1.0
Nb Nb6 1 0.99858900 0.24545300 0.49915500 1.0
Nb Nb7 1 0.99858900 0.75454700 0.99915500 1.0
O O8 1 0.75675500 0.04863800 0.94299300 1.0
O O9 1 0.75675500 0.95136200 0.44299300 1.0
O O10 1 0.25065500 0.46201600 0.05533900 1.0
O O11 1 0.25065500 0.53798400 0.55533900 1.0
O O12 1 0.35319000 0.05891500 0.55281800 1.0
O O13 1 0.35319000 0.94108500 0.05281800 1.0
O O14 1 0.65810100 0.44625900 0.45146500 1.0
O O15 1 0.65810100 0.55374100 0.95146500 1.0
O O16 1 0.13728200 0.21334400 0.74486600 1.0
O O17 1 0.13728200 0.78665600 0.24486600 1.0
O O18 1 0.85167600 0.28714400 0.25512700 1.0
O O19 1 0.85167600 0.71285600 0.75512700 1.0
| [
[
2.6854482641971846,
1.1329242249999998,
1.9747840981243
],
[
5.436317705446153,
4.594700775,
5.934244251514346
],
[
2.8329168732036596,
1.7858047435,
5.956001867674525
],
[
0.08204743195469123,
3.9418202565000002,
1.9965417142844801
],
[
0.008049... | [
[
5.5017388824979365,
0,
0.02276968612775189
],
[
-3.507158811483179e-16,
5.727625,
3.507158811483179e-16
],
[
0,
0,
7.896150620652339
]
] | [
20,
20,
62,
62,
12,
12,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.408414 | 3.582 | 0 | 7 | 7 | [
"Ca",
"Mg",
"Nb",
"O",
"Sm"
] |
mp-867730 | mp-867730 | Cs2SnO3 | # generated using pymatgen
data_Cs2SnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93899840
_cell_length_b 6.93899840
_cell_length_c 5.92843100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.78549096
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2SnO3
_chemical_formula_sum 'Cs4 Sn2 O6'
_cell_volume 266.87367544
_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 0.51734000 0.19282600 0.75000000 1
Cs Cs1 1 0.80717400 0.48266000 0.25000000 1
Cs Cs2 1 0.48266000 0.80717400 0.25000000 1
Cs Cs3 1 0.19282600 0.51734000 0.75000000 1
Sn Sn4 1 0.08291900 0.08291900 0.25000000 1
Sn Sn5 1 0.91708100 0.91708100 0.75000000 1
O O6 1 0.88156900 0.11843100 0.00000000 1
O O7 1 0.88156900 0.11843100 0.50000000 1
O O8 1 0.66758000 0.66758000 0.75000000 1
O O9 1 0.33242000 0.33242000 0.25000000 1
O O10 1 0.11843100 0.88156900 0.00000000 1
O O11 1 0.11843100 0.88156900 0.50000000 1
| # generated using pymatgen
data_Cs2SnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88198000
_cell_length_b 11.42248600
_cell_length_c 5.92843100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2SnO3
_chemical_formula_sum 'Cs8 Sn4 O12'
_cell_volume 533.74735099
_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 0.35508300 0.16225700 0.75000000 1.0
Cs Cs1 1 0.64491700 0.16225700 0.25000000 1.0
Cs Cs2 1 0.64491700 0.83774300 0.25000000 1.0
Cs Cs3 1 0.35508300 0.83774300 0.75000000 1.0
Cs Cs4 1 0.85508300 0.66225700 0.75000000 1.0
Cs Cs5 1 0.14491700 0.66225700 0.25000000 1.0
Cs Cs6 1 0.14491700 0.33774300 0.25000000 1.0
Cs Cs7 1 0.85508300 0.33774300 0.75000000 1.0
Sn Sn8 1 0.08291900 0.00000000 0.25000000 1.0
Sn Sn9 1 0.91708100 0.00000000 0.75000000 1.0
Sn Sn10 1 0.58291900 0.50000000 0.25000000 1.0
Sn Sn11 1 0.41708100 0.50000000 0.75000000 1.0
O O12 1 0.50000000 0.38156900 0.00000000 1.0
O O13 1 0.50000000 0.38156900 0.50000000 1.0
O O14 1 0.66758000 0.00000000 0.75000000 1.0
O O15 1 0.33242000 0.00000000 0.25000000 1.0
O O16 1 0.50000000 0.61843100 0.00000000 1.0
O O17 1 0.50000000 0.61843100 0.50000000 1.0
O O18 1 0.00000000 0.88156900 0.00000000 1.0
O O19 1 0.00000000 0.88156900 0.50000000 1.0
O O20 1 0.16758000 0.50000000 0.75000000 1.0
O O21 1 0.83242000 0.50000000 0.25000000 1.0
O O22 1 0.00000000 0.11843100 0.00000000 1.0
O O23 1 0.00000000 0.11843100 0.50000000 1.0
| [
[
1.4821077500000006,
1.2509350821104517,
3.1149982207570073
],
[
4.44632325,
3.13119769497594,
4.412455911641161
],
[
4.44632325,
5.236442564630402,
1.361556258303948
],
[
1.4821077500000004,
3.356179951764913,
0.0640985674197947
],
[
4.44632325,
... | [
[
5.928431,
0,
3.630117024057971e-16
],
[
-3.9723731349706374e-16,
6.487377646740853,
-2.4624439209390445
],
[
0,
0,
6.9389984
]
] | [
55,
55,
55,
55,
50,
50,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.90132 | 2.3942 | 0 | 63 | 63 | [
"Cs",
"O",
"Sn"
] |
mp-1104765 | mp-1104765 | LaAl4 | # generated using pymatgen
data_LaAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87780190
_cell_length_b 8.87780190
_cell_length_c 8.87780190
_cell_angle_alpha 151.46925134
_cell_angle_beta 102.29925728
_cell_angle_gamma 84.74556883
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAl4
_chemical_formula_sum 'La3 Al12'
_cell_volume 319.61016736
_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
La La0 1 0.00962600 0.00000000 0.00962600 1
La La1 1 0.32897200 0.33258500 0.99638700 1
La La2 1 0.66380200 0.66741500 0.99638700 1
Al Al3 1 0.60858600 0.00000000 0.60858600 1
Al Al4 1 0.37869200 0.00000000 0.37869200 1
Al Al5 1 0.24816500 0.50000000 0.74816500 1
Al Al6 1 0.74551000 0.50000000 0.24551000 1
Al Al7 1 0.59195400 0.83927600 0.75267800 1
Al Al8 1 0.91340300 0.16072400 0.75267800 1
Al Al9 1 0.29017500 0.67066100 0.61951400 1
Al Al10 1 0.94885300 0.32933900 0.61951400 1
Al Al11 1 0.05028700 0.66129800 0.38898900 1
Al Al12 1 0.72769000 0.33870200 0.38898900 1
Al Al13 1 0.07922600 0.82658400 0.25264300 1
Al Al14 1 0.42605900 0.17341600 0.25264300 1
| # generated using pymatgen
data_LaAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37521800
_cell_length_b 11.13789000
_cell_length_c 13.11740600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAl4
_chemical_formula_sum 'La6 Al24'
_cell_volume 639.22033457
_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
La La0 1 0.00000000 0.99037400 0.00000000 1.0
La La1 1 0.50000000 0.50361300 0.16741500 1.0
La La2 1 0.50000000 0.50361300 0.83258500 1.0
La La3 1 0.50000000 0.49037400 0.50000000 1.0
La La4 1 0.00000000 0.00361300 0.66741500 1.0
La La5 1 0.00000000 0.00361300 0.33258500 1.0
Al Al6 1 0.00000000 0.39141400 0.00000000 1.0
Al Al7 1 0.00000000 0.62130800 0.00000000 1.0
Al Al8 1 0.50000000 0.75183500 0.00000000 1.0
Al Al9 1 0.50000000 0.25449000 0.00000000 1.0
Al Al10 1 0.00000000 0.24732200 0.16072400 1.0
Al Al11 1 0.00000000 0.24732200 0.83927600 1.0
Al Al12 1 0.00000000 0.38048600 0.32933900 1.0
Al Al13 1 0.00000000 0.38048600 0.67066100 1.0
Al Al14 1 0.00000000 0.61101100 0.33870200 1.0
Al Al15 1 0.00000000 0.61101100 0.66129800 1.0
Al Al16 1 0.00000000 0.74735750 0.17341650 1.0
Al Al17 1 0.00000000 0.74735750 0.82658350 1.0
Al Al18 1 0.50000000 0.89141400 0.50000000 1.0
Al Al19 1 0.50000000 0.12130800 0.50000000 1.0
Al Al20 1 0.00000000 0.25183500 0.50000000 1.0
Al Al21 1 0.00000000 0.75449000 0.50000000 1.0
Al Al22 1 0.50000000 0.74732200 0.66072400 1.0
Al Al23 1 0.50000000 0.74732200 0.33927600 1.0
Al Al24 1 0.50000000 0.88048600 0.82933900 1.0
Al Al25 1 0.50000000 0.88048600 0.17066100 1.0
Al Al26 1 0.50000000 0.11101100 0.83870200 1.0
Al Al27 1 0.50000000 0.11101100 0.16129800 1.0
Al Al28 1 0.50000000 0.24735750 0.67341650 1.0
Al Al29 1 0.50000000 0.24735750 0.32658350 1.0
| [
[
0.017099478642133698,
0.0817266418066612,
8.810548187960036
],
[
2.589430314206949,
5.635810127212271,
7.571152886601811
],
[
3.4144255625599724,
2.7930372749242625,
4.32637600864408
],
[
1.0810828286828977,
5.167015378199534,
4.6258106640587435
],
[... | [
[
4.240307382120585,
0,
1.0781121702932206
],
[
1.776384650128162,
8.490197569775733,
1.891129127428083
],
[
0,
0,
8.877801900069482
]
] | [
57,
57,
57,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.3529 | 0 | 0.020358 | 44 | 44 | [
"Al",
"La"
] |
mp-1226778 | mp-1226778 | Ce2Si4OsRu3 | # generated using pymatgen
data_Ce2Si4OsRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20509400
_cell_length_b 4.20509400
_cell_length_c 9.69007600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Si4OsRu3
_chemical_formula_sum 'Ce2 Si4 Os1 Ru3'
_cell_volume 171.34782656
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.00000000 0.75042900 1
Ce Ce1 1 0.00000000 0.50000000 0.24957100 1
Si Si2 1 0.00000000 0.50000000 0.88127900 1
Si Si3 1 0.50000000 0.00000000 0.38263100 1
Si Si4 1 0.50000000 0.00000000 0.11872100 1
Si Si5 1 0.00000000 0.50000000 0.61736900 1
Os Os6 1 0.50000000 0.50000000 0.00000000 1
Ru Ru7 1 0.00000000 0.00000000 0.50000000 1
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1
Ru Ru9 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Ce2Si4OsRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20509400
_cell_length_b 4.20509400
_cell_length_c 9.69007600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Si4OsRu3
_chemical_formula_sum 'Ce2 Si4 Os1 Ru3'
_cell_volume 171.34782656
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.00000000 0.75042900 1.0
Ce Ce1 1 0.00000000 0.50000000 0.24957100 1.0
Si Si2 1 0.00000000 0.50000000 0.88127900 1.0
Si Si3 1 0.50000000 0.00000000 0.38263100 1.0
Si Si4 1 0.50000000 0.00000000 0.11872100 1.0
Si Si5 1 0.00000000 0.50000000 0.61736900 1.0
Os Os6 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru7 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru9 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
2.102547,
0,
7.271714042604
],
[
-1.287438726803435e-16,
2.102547,
2.418361957396
],
[
-1.287438726803435e-16,
2.102547,
8.539660487204
],
[
2.102547,
0,
3.707723469956
],
[
2.102547,
0,
1.150415512796
],
[
-1.287438726803435e-16,... | [
[
4.205094,
0,
2.57487745360687e-16
],
[
-2.57487745360687e-16,
4.205094,
2.57487745360687e-16
],
[
0,
0,
9.690076
]
] | [
58,
58,
14,
14,
14,
14,
76,
44,
44,
44
] | [
1,
1,
1
] | -0.816555 | 0 | 0.006176 | 115 | 115 | [
"Ce",
"Os",
"Ru",
"Si"
] |
mp-1245856 | mp-1245856 | AlInN2 | # generated using pymatgen
data_AlInN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72537500
_cell_length_b 4.74578941
_cell_length_c 9.27764190
_cell_angle_alpha 90.00000065
_cell_angle_beta 144.11755752
_cell_angle_gamma 114.48483280
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlInN2
_chemical_formula_sum 'Al2 In2 N4'
_cell_volume 104.47793032
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.50000000 0.25000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
In In2 1 0.00000000 0.50000000 0.75000000 1
In In3 1 0.00000000 0.00000000 0.50000000 1
N N4 1 0.50000000 0.04947600 0.12500000 1
N N5 1 0.50000000 0.95052400 0.62500000 1
N N6 1 0.40104700 0.45052400 0.32552400 1
N N7 1 0.59895300 0.54947600 0.92447600 1
| # generated using pymatgen
data_AlInN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74578955
_cell_length_b 4.74578955
_cell_length_c 9.27764190
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlInN2
_chemical_formula_sum 'Al4 In4 N8'
_cell_volume 208.95586066
_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 0.25000000 1.0
Al Al1 1 0.00000000 0.00000000 0.00000000 1.0
Al Al2 1 0.50000000 0.00000000 0.75000000 1.0
Al Al3 1 0.50000000 0.50000000 0.50000000 1.0
In In4 1 0.50000000 0.00000000 0.25000000 1.0
In In5 1 0.50000000 0.50000000 0.00000000 1.0
In In6 1 0.00000000 0.50000000 0.75000000 1.0
In In7 1 0.00000000 0.00000000 0.50000000 1.0
N N8 1 0.75000000 0.29947600 0.37500000 1.0
N N9 1 0.25000000 0.70052400 0.37500000 1.0
N N10 1 0.20052400 0.25000000 0.12500000 1.0
N N11 1 0.79947600 0.75000000 0.12500000 1.0
N N12 1 0.25000000 0.79947600 0.87500000 1.0
N N13 1 0.75000000 0.20052400 0.87500000 1.0
N N14 1 0.70052400 0.75000000 0.62500000 1.0
N N15 1 0.29947600 0.25000000 0.62500000 1.0
| [
[
3.0153193499840523,
1.0562746387548596,
0.8957840054448536
],
[
0,
0,
0
],
[
0.40794660062070365,
3.1688239162645795,
0.8957839673625334
],
[
1.7116329753023778,
2.1125492775097197,
-1.9669035135963062
],
[
2.951040085717721,
3.90600221175015... | [
[
4.319005724665726,
0,
-1.966903475513986
],
[
-0.8957397740609706,
4.225098555019439,
-1.9669035516786266
],
[
0,
0,
5.725375
]
] | [
13,
13,
49,
49,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.795937 | 1.6253 | 0.035685 | 122 | 122 | [
"Al",
"In",
"N"
] |
mp-1187381 | mp-1187381 | TbTaRu2 | # generated using pymatgen
data_TbTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64011955
_cell_length_b 4.64011955
_cell_length_c 4.64011955
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbTaRu2
_chemical_formula_sum 'Tb1 Ta1 Ru2'
_cell_volume 70.64354954
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Ta Ta1 1 0.25000100 0.25000100 0.25000100 1
Ru Ru2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_TbTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56212000
_cell_length_b 6.56212000
_cell_length_c 6.56212000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbTaRu2
_chemical_formula_sum 'Tb4 Ta4 Ru8'
_cell_volume 282.57419798
_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 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb2 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb3 1 0.50000000 0.50000000 0.00000000 1.0
Ta Ta4 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta5 1 0.00000000 0.50000000 0.00000000 1.0
Ta Ta6 1 0.50000000 0.00000000 0.00000000 1.0
Ta Ta7 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru8 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru9 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru10 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru11 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru12 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru13 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru14 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru15 1 0.75000000 0.75000000 0.75000000 1.0
| [
[
1.3394871356322722,
0.9471604369177243,
2.3200597749999985
],
[
4.018472122793901,
2.8414775221114255,
6.960179324999999
],
[
0,
0,
0
],
[
2.678974271264545,
1.8943208738354496,
4.64011955
]
] | [
[
4.018461406896818,
0,
2.3200597749999994
],
[
1.3394871356322713,
3.7886417476708973,
2.320059775
],
[
0,
0,
4.640119549999999
]
] | [
65,
73,
44,
44
] | [
1,
1,
1
] | -0.327238 | 0 | 0 | 225 | 225 | [
"Ru",
"Ta",
"Tb"
] |
mp-28744 | mp-28744 | Y4OsBr4 | # generated using pymatgen
data_Y4OsBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98264262
_cell_length_b 8.98264262
_cell_length_c 6.59038216
_cell_angle_alpha 89.51183210
_cell_angle_beta 89.51183210
_cell_angle_gamma 89.36340677
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y4OsBr4
_chemical_formula_sum 'Y8 Os2 Br8'
_cell_volume 531.69289123
_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 0.75043100 0.09904200 0.98963900 1
Y Y1 1 0.09904200 0.75043100 0.48963900 1
Y Y2 1 0.09765300 0.24852000 0.99146700 1
Y Y3 1 0.24852000 0.09765300 0.49146700 1
Y Y4 1 0.90234700 0.75148000 0.00853300 1
Y Y5 1 0.90095800 0.24956900 0.51036100 1
Y Y6 1 0.24956900 0.90095800 0.01036100 1
Y Y7 1 0.75148000 0.90234700 0.50853300 1
Os Os8 1 0.99511800 0.00488200 0.25000000 1
Os Os9 1 0.00488200 0.99511800 0.75000000 1
Br Br10 1 0.58091700 0.18281400 0.59228000 1
Br Br11 1 0.81027400 0.58529400 0.40523500 1
Br Br12 1 0.41470600 0.18972600 0.09476500 1
Br Br13 1 0.18972600 0.41470600 0.59476500 1
Br Br14 1 0.58529400 0.81027400 0.90523500 1
Br Br15 1 0.41908300 0.81718600 0.40772000 1
Br Br16 1 0.18281400 0.58091700 0.09228000 1
Br Br17 1 0.81718600 0.41908300 0.90772000 1
| # generated using pymatgen
data_Y4OsBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.77375000
_cell_length_b 12.63260800
_cell_length_c 6.59038216
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.68657828
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y4OsBr4
_chemical_formula_sum 'Y16 Os4 Br16'
_cell_volume 1063.38578143
_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 0.57526350 0.67430550 0.98963900 1.0
Y Y1 1 0.57526350 0.32569450 0.48963900 1.0
Y Y2 1 0.82691350 0.07543350 0.99146700 1.0
Y Y3 1 0.82691350 0.92456650 0.49146700 1.0
Y Y4 1 0.17308650 0.92456650 0.00853300 1.0
Y Y5 1 0.42473650 0.67430550 0.51036100 1.0
Y Y6 1 0.42473650 0.32569450 0.01036100 1.0
Y Y7 1 0.17308650 0.07543350 0.50853300 1.0
Y Y8 1 0.07526350 0.17430550 0.98963900 1.0
Y Y9 1 0.07526350 0.82569450 0.48963900 1.0
Y Y10 1 0.32691350 0.57543350 0.99146700 1.0
Y Y11 1 0.32691350 0.42456650 0.49146700 1.0
Y Y12 1 0.67308650 0.42456650 0.00853300 1.0
Y Y13 1 0.92473650 0.17430550 0.51036100 1.0
Y Y14 1 0.92473650 0.82569450 0.01036100 1.0
Y Y15 1 0.67308650 0.57543350 0.50853300 1.0
Os Os16 1 0.50000000 0.50488200 0.25000000 1.0
Os Os17 1 0.50000000 0.49511800 0.75000000 1.0
Os Os18 1 0.00000000 0.00488200 0.25000000 1.0
Os Os19 1 0.00000000 0.99511800 0.75000000 1.0
Br Br20 1 0.61813450 0.80094850 0.59228000 1.0
Br Br21 1 0.30221600 0.88751000 0.40523500 1.0
Br Br22 1 0.69778400 0.88751000 0.09476500 1.0
Br Br23 1 0.69778400 0.11249000 0.59476500 1.0
Br Br24 1 0.30221600 0.11249000 0.90523500 1.0
Br Br25 1 0.38186550 0.19905150 0.40772000 1.0
Br Br26 1 0.61813450 0.19905150 0.09228000 1.0
Br Br27 1 0.38186550 0.80094850 0.90772000 1.0
Br Br28 1 0.11813450 0.30094850 0.59228000 1.0
Br Br29 1 0.80221600 0.38751000 0.40523500 1.0
Br Br30 1 0.19778400 0.38751000 0.09476500 1.0
Br Br31 1 0.19778400 0.61249000 0.59476500 1.0
Br Br32 1 0.80221600 0.61249000 0.90523500 1.0
Br Br33 1 0.88186550 0.69905150 0.40772000 1.0
Br Br34 1 0.11813450 0.69905150 0.09228000 1.0
Br Br35 1 0.88186550 0.30094850 0.90772000 1.0
| [
[
0.13646935213419217,
8.092196917893268,
2.3322873514346285
],
[
3.3822405434761045,
2.241571186006124,
8.146547860177405
],
[
0.11310934916316703,
6.749620004326986,
8.180938150159928
],
[
3.4195991743387677,
8.104672595470861,
6.868885612538093
],
[... | [
[
6.590142954507014,
0,
0.0561502805676649
],
[
0.0756848609841361,
8.981769314322385,
0.09980092562237795
],
[
0,
0,
8.98264262
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
76,
76,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.527213 | 0.7054 | 0 | 15 | 15 | [
"Br",
"Os",
"Y"
] |
mp-1112197 | mp-1112197 | K2HgSbI6 | # generated using pymatgen
data_K2HgSbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69142280
_cell_length_b 8.69142280
_cell_length_c 8.69142280
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2HgSbI6
_chemical_formula_sum 'K2 Hg1 Sb1 I6'
_cell_volume 464.25611531
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Hg Hg2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.75360200 0.24639800 0.24639800 1
I I5 1 0.24639800 0.24639800 0.75360200 1
I I6 1 0.24639800 0.75360200 0.75360200 1
I I7 1 0.24639800 0.75360200 0.24639800 1
I I8 1 0.75360200 0.24639800 0.75360200 1
I I9 1 0.75360200 0.75360200 0.24639800 1
| # generated using pymatgen
data_K2HgSbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.29152800
_cell_length_b 12.29152800
_cell_length_c 12.29152800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2HgSbI6
_chemical_formula_sum 'K8 Hg4 Sb4 I24'
_cell_volume 1857.02446128
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg8 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg9 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg10 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg11 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.24639800 0.00000000 1.0
I I17 1 0.74639800 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.75360200 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.74639800 1.0
I I20 1 0.00000000 0.50000000 0.25360200 1.0
I I21 1 0.75360200 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.74639800 0.50000000 1.0
I I23 1 0.74639800 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.25360200 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.24639800 1.0
I I26 1 0.00000000 0.00000000 0.75360200 1.0
I I27 1 0.75360200 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.24639800 0.50000000 1.0
I I29 1 0.24639800 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.75360200 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.24639800 1.0
I I32 1 0.50000000 0.50000000 0.75360200 1.0
I I33 1 0.25360200 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.74639800 0.00000000 1.0
I I35 1 0.24639800 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.25360200 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.74639800 1.0
I I38 1 0.50000000 0.00000000 0.25360200 1.0
I I39 1 0.25360200 0.50000000 0.00000000 1.0
| [
[
2.5089976466104256,
1.774129249899321,
4.345711400000001
],
[
7.526992939831276,
5.322387749697961,
13.037134199999999
],
[
5.017995293220851,
3.5482584997986404,
8.691422799999998
],
[
0,
0,
0
],
[
3.745421650869456,
5.347949403930511,
6... | [
[
7.526992939831277,
0,
4.345711399999999
],
[
2.508997646610425,
7.096516999597281,
4.3457114
],
[
0,
0,
8.6914228
]
] | [
19,
19,
80,
51,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.949242 | 0 | 0.070918 | 225 | 225 | [
"Hg",
"I",
"K",
"Sb"
] |
mvc-9980 | mvc-9980 | MgMn2O4 | # generated using pymatgen
data_MgMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05092204
_cell_length_b 6.05092204
_cell_length_c 6.05092268
_cell_angle_alpha 60.28546709
_cell_angle_beta 60.28546709
_cell_angle_gamma 60.28546754
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMn2O4
_chemical_formula_sum 'Mg2 Mn4 O8'
_cell_volume 157.66905252
_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 0.99251200 0.99251200 0.99251200 1
Mg Mg1 1 0.37459300 0.37459300 0.37459300 1
Mn Mn2 1 0.75583300 0.75583300 0.75583300 1
Mn Mn3 1 0.37430800 0.87704100 0.37430800 1
Mn Mn4 1 0.87704100 0.37430800 0.37430800 1
Mn Mn5 1 0.37430800 0.37430800 0.87704100 1
O O6 1 0.61850100 0.61850100 0.17083100 1
O O7 1 0.17083100 0.61850100 0.61850100 1
O O8 1 0.61850100 0.17083100 0.61850100 1
O O9 1 0.61972500 0.61972500 0.61972500 1
O O10 1 0.12805000 0.12805000 0.12805000 1
O O11 1 0.13066300 0.58448000 0.13066300 1
O O12 1 0.58448000 0.13066300 0.13066300 1
O O13 1 0.13066300 0.13066300 0.58448000 1
| # generated using pymatgen
data_MgMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07701214
_cell_length_b 6.07701214
_cell_length_c 14.78961493
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMn2O4
_chemical_formula_sum 'Mg6 Mn12 O24'
_cell_volume 473.00715054
_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 0.33333333 0.66666667 0.65917867 1.0
Mg Mg1 1 0.33333333 0.66666667 0.04125967 1.0
Mg Mg2 1 0.00000000 0.00000000 0.99251200 1.0
Mg Mg3 1 0.00000000 0.00000000 0.37459300 1.0
Mg Mg4 1 0.66666667 0.33333333 0.32584533 1.0
Mg Mg5 1 0.66666667 0.33333333 0.70792633 1.0
Mn Mn6 1 0.33333333 0.66666667 0.42249967 1.0
Mn Mn7 1 0.16575567 0.83424433 0.20855233 1.0
Mn Mn8 1 0.66848867 0.83424433 0.20855233 1.0
Mn Mn9 1 0.16575567 0.33151133 0.20855233 1.0
Mn Mn10 1 0.00000000 0.00000000 0.75583300 1.0
Mn Mn11 1 0.83242233 0.16757767 0.54188567 1.0
Mn Mn12 1 0.33515533 0.16757767 0.54188567 1.0
Mn Mn13 1 0.83242233 0.66484467 0.54188567 1.0
Mn Mn14 1 0.66666667 0.33333333 0.08916633 1.0
Mn Mn15 1 0.49908900 0.50091100 0.87521900 1.0
Mn Mn16 1 0.00182200 0.50091100 0.87521900 1.0
Mn Mn17 1 0.49908900 0.99817800 0.87521900 1.0
O O18 1 0.48255667 0.96511333 0.13594433 1.0
O O19 1 0.03488667 0.51744333 0.13594433 1.0
O O20 1 0.48255667 0.51744333 0.13594433 1.0
O O21 1 0.33333333 0.66666667 0.28639167 1.0
O O22 1 0.33333333 0.66666667 0.79471667 1.0
O O23 1 0.18206100 0.81793900 0.94860200 1.0
O O24 1 0.63587800 0.81793900 0.94860200 1.0
O O25 1 0.18206100 0.36412200 0.94860200 1.0
O O26 1 0.14922333 0.29844667 0.46927767 1.0
O O27 1 0.70155333 0.85077667 0.46927767 1.0
O O28 1 0.14922333 0.85077667 0.46927767 1.0
O O29 1 0.00000000 0.00000000 0.61972500 1.0
O O30 1 0.00000000 0.00000000 0.12805000 1.0
O O31 1 0.84872767 0.15127233 0.28193533 1.0
O O32 1 0.30254467 0.15127233 0.28193533 1.0
O O33 1 0.84872767 0.69745533 0.28193533 1.0
O O34 1 0.81589000 0.63178000 0.80261100 1.0
O O35 1 0.36822000 0.18411000 0.80261100 1.0
O O36 1 0.81589000 0.18411000 0.80261100 1.0
O O37 1 0.66666667 0.33333333 0.95305833 1.0
O O38 1 0.66666667 0.33333333 0.46138333 1.0
O O39 1 0.51539433 0.48460567 0.61526867 1.0
O O40 1 0.96921133 0.48460567 0.61526867 1.0
O O41 1 0.51539433 0.03078867 0.61526867 1.0
| [
[
0.052392734362838735,
0.03712755946261621,
0.09022704829716996
],
[
4.375905825275127,
3.1009395807741194,
7.535874411643614
],
[
1.708410359397883,
1.210647010057249,
2.9421030584368038
],
[
1.7359068231088939,
3.102352689006871,
6.031453979047591
],
... | [
[
5.255260976811156,
0,
2.9993148550566695
],
[
1.7416319669440736,
4.958274500883615,
2.9993148550566695
],
[
0,
0,
6.05092268
]
] | [
12,
12,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.300596 | 0 | 0.040717 | 160 | 160 | [
"Mg",
"Mn",
"O"
] |
mp-20679 | mp-20679 | Co3SnC | # generated using pymatgen
data_Co3SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84709000
_cell_length_b 3.84709000
_cell_length_c 3.84709000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3SnC
_chemical_formula_sum 'Co3 Sn1 C1'
_cell_volume 56.93732236
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Co Co1 1 0.50000000 0.50000000 0.00000000 1
Co Co2 1 0.50000000 0.00000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Co3SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84709000
_cell_length_b 3.84709000
_cell_length_c 3.84709000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3SnC
_chemical_formula_sum 'Co3 Sn1 C1'
_cell_volume 56.93732236
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1.0
Co Co1 1 0.50000000 0.50000000 0.00000000 1.0
Co Co2 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
-1.1778316136329478e-16,
1.923545,
1.9235450000000003
],
[
1.9235449999999998,
1.923545,
2.3556632272658957e-16
],
[
1.923545,
0,
1.9235450000000003
],
[
0,
0,
0
],
[
1.9235449999999998,
1.923545,
1.9235450000000003
]
] | [
[
3.84709,
0,
2.3556632272658957e-16
],
[
-2.3556632272658957e-16,
3.84709,
2.3556632272658957e-16
],
[
0,
0,
3.84709
]
] | [
27,
27,
27,
50,
6
] | [
1,
1,
1
] | 0.01488 | 0 | 0.058252 | 221 | 221 | [
"Co",
"Sn",
"C"
] |
mp-554155 | mp-554155 | KSb(PO4)2 | # generated using pymatgen
data_KSb(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05986546
_cell_length_b 9.05986546
_cell_length_c 9.05986599
_cell_angle_alpha 31.07678406
_cell_angle_beta 31.07678406
_cell_angle_gamma 31.07678250
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSb(PO4)2
_chemical_formula_sum 'K1 Sb1 P2 O8'
_cell_volume 175.79638916
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sb Sb1 1 0.00000000 0.00000000 0.00000000 1
P P2 1 0.73516600 0.73516600 0.73516600 1
P P3 1 0.26483400 0.26483400 0.26483400 1
O O4 1 0.79282800 0.79282800 0.79282800 1
O O5 1 0.39650700 0.99851700 0.74307800 1
O O6 1 0.20717200 0.20717200 0.20717200 1
O O7 1 0.99851700 0.74307800 0.39650800 1
O O8 1 0.00148300 0.25692200 0.60349300 1
O O9 1 0.74307800 0.39650800 0.99851700 1
O O10 1 0.25692200 0.60349200 0.00148300 1
O O11 1 0.60349200 0.00148300 0.25692200 1
| # generated using pymatgen
data_KSb(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85398619
_cell_length_b 4.85398619
_cell_length_c 25.84660404
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSb(PO4)2
_chemical_formula_sum 'K3 Sb3 P6 O24'
_cell_volume 527.38915439
_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
K K0 1 0.33333333 0.66666667 0.16666667 1.0
K K1 1 1.00000000 0.00000000 0.50000000 1.0
K K2 1 0.66666667 0.33333333 0.83333333 1.0
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb4 1 0.66666667 0.33333333 0.33333333 1.0
Sb Sb5 1 0.33333333 0.66666667 0.66666667 1.0
P P6 1 0.00000000 0.00000000 0.26483400 1.0
P P7 1 0.66666667 0.33333333 0.06849933 1.0
P P8 1 0.66666667 0.33333333 0.59816733 1.0
P P9 1 0.33333333 0.66666667 0.40183267 1.0
P P10 1 0.33333333 0.66666667 0.93150067 1.0
P P11 1 0.00000000 0.00000000 0.73516600 1.0
O O12 1 0.00000000 0.00000000 0.20717200 1.0
O O13 1 0.96962267 0.68380633 0.28729933 1.0
O O14 1 0.66666667 0.33333333 0.12616133 1.0
O O15 1 0.31619367 0.28581633 0.28729933 1.0
O O16 1 0.35047300 0.04751700 0.04603400 1.0
O O17 1 0.71418367 0.03037733 0.28729933 1.0
O O18 1 0.95248300 0.30295600 0.04603400 1.0
O O19 1 0.69704400 0.64952700 0.04603400 1.0
O O20 1 0.66666667 0.33333333 0.54050533 1.0
O O21 1 0.63628933 0.01713967 0.62063267 1.0
O O22 1 0.33333333 0.66666667 0.45949467 1.0
O O23 1 0.98286033 0.61914967 0.62063267 1.0
O O24 1 0.01713967 0.38085033 0.37936733 1.0
O O25 1 0.38085033 0.36371067 0.62063267 1.0
O O26 1 0.61914967 0.63628933 0.37936733 1.0
O O27 1 0.36371067 0.98286033 0.37936733 1.0
O O28 1 0.33333333 0.66666667 0.87383867 1.0
O O29 1 0.30295600 0.35047300 0.95396600 1.0
O O30 1 0.00000000 0.00000000 0.79282800 1.0
O O31 1 0.64952700 0.95248300 0.95396600 1.0
O O32 1 0.68380633 0.71418367 0.71270067 1.0
O O33 1 0.04751700 0.69704400 0.95396600 1.0
O O34 1 0.28581633 0.96962267 0.71270067 1.0
O O35 1 0.03037733 0.31619367 0.71270067 1.0
| [
[
3.4170478975284797,
2.0745787860798584,
5.830238839348782
],
[
0,
0,
0
],
[
5.024194869268846,
3.0503195756943713,
9.109962941520015
],
[
1.809900925788115,
1.0988379964653465,
2.5505147371775507
],
[
5.418262501003419,
3.289568299620244,
... | [
[
4.676578717323407,
0,
1.3003058443487823
],
[
2.1575170777335524,
4.149157572159717,
1.3003058443487823
],
[
0,
0,
9.05986599
]
] | [
19,
51,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.459021 | 2.9667 | 0 | 148 | 148 | [
"K",
"O",
"P",
"Sb"
] |
mp-647102 | mp-647102 | KNOF2 | # generated using pymatgen
data_KNOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31196000
_cell_length_b 6.94053200
_cell_length_c 8.06393600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNOF2
_chemical_formula_sum 'K4 N4 O4 F8'
_cell_volume 353.26781423
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.86673800 0.38361400 1
K K1 1 0.75000000 0.36673800 0.11638600 1
K K2 1 0.25000000 0.63326200 0.88361400 1
K K3 1 0.25000000 0.13326200 0.61638600 1
N N4 1 0.25000000 0.05461900 0.21322400 1
N N5 1 0.75000000 0.94538100 0.78677600 1
N N6 1 0.25000000 0.55461900 0.28677600 1
N N7 1 0.75000000 0.44538100 0.71322400 1
O O8 1 0.25000000 0.62233200 0.41583500 1
O O9 1 0.75000000 0.37766800 0.58416500 1
O O10 1 0.75000000 0.87766800 0.91583500 1
O O11 1 0.25000000 0.12233200 0.08416500 1
F F12 1 0.48359500 0.66710900 0.16653200 1
F F13 1 0.98359500 0.33289100 0.83346800 1
F F14 1 0.01640500 0.66710900 0.16653200 1
F F15 1 0.98359500 0.83289100 0.66653200 1
F F16 1 0.48359500 0.16710900 0.33346800 1
F F17 1 0.51640500 0.83289100 0.66653200 1
F F18 1 0.01640500 0.16710900 0.33346800 1
F F19 1 0.51640500 0.33289100 0.83346800 1
| # generated using pymatgen
data_KNOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31196000
_cell_length_b 6.94053200
_cell_length_c 8.06393600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNOF2
_chemical_formula_sum 'K4 N4 O4 F8'
_cell_volume 353.26781423
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.86673800 0.61638600 1.0
K K1 1 0.75000000 0.36673800 0.88361400 1.0
K K2 1 0.25000000 0.63326200 0.11638600 1.0
K K3 1 0.25000000 0.13326200 0.38361400 1.0
N N4 1 0.25000000 0.05461900 0.78677600 1.0
N N5 1 0.75000000 0.94538100 0.21322400 1.0
N N6 1 0.25000000 0.55461900 0.71322400 1.0
N N7 1 0.75000000 0.44538100 0.28677600 1.0
O O8 1 0.25000000 0.62233200 0.58416500 1.0
O O9 1 0.75000000 0.37766800 0.41583500 1.0
O O10 1 0.75000000 0.87766800 0.08416500 1.0
O O11 1 0.25000000 0.12233200 0.91583500 1.0
F F12 1 0.48359500 0.66710900 0.83346800 1.0
F F13 1 0.98359500 0.33289100 0.16653200 1.0
F F14 1 0.01640500 0.66710900 0.83346800 1.0
F F15 1 0.98359500 0.83289100 0.33346800 1.0
F F16 1 0.48359500 0.16710900 0.66653200 1.0
F F17 1 0.51640500 0.83289100 0.33346800 1.0
F F18 1 0.01640500 0.16710900 0.66653200 1.0
F F19 1 0.51640500 0.33289100 0.16653200 1.0
| [
[
4.73397,
6.015622824616,
3.0934387447040006
],
[
4.73397,
2.5453568246160003,
0.9385292552960005
],
[
1.5779899999999998,
4.395175175384,
7.125406744704001
],
[
1.57799,
0.924909175384,
4.970497255296
],
[
1.57799,
0.37908491730800004,
1.... | [
[
6.31196,
0,
3.8649608051730637e-16
],
[
-4.249850149089889e-16,
6.940532,
4.249850149089889e-16
],
[
0,
0,
8.063936
]
] | [
19,
19,
19,
19,
7,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.681825 | 3.2131 | 0 | 62 | 62 | [
"F",
"K",
"N",
"O"
] |
mp-1027594 | mp-1027594 | MoWSeS3 | # generated using pymatgen
data_MoWSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22217353
_cell_length_b 3.22217353
_cell_length_c 36.39090700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999041
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoWSeS3
_chemical_formula_sum 'Mo2 W2 Se2 S6'
_cell_volume 327.20611069
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.09392300 1
Mo Mo1 1 0.33333300 0.66666700 0.28178700 1
W W2 1 0.00000000 0.00000000 0.46965600 1
W W3 1 0.33333300 0.66666700 0.65755100 1
Se Se4 1 0.33333300 0.66666700 0.42239100 1
Se Se5 1 0.33333300 0.66666700 0.51692500 1
S S6 1 0.00000000 0.00000000 0.32451900 1
S S7 1 0.00000000 0.00000000 0.70044900 1
S S8 1 0.33333300 0.66666700 0.05116700 1
S S9 1 0.33333300 0.66666700 0.13667400 1
S S10 1 0.00000000 0.00000000 0.23905000 1
S S11 1 0.00000000 0.00000000 0.61465600 1
| # generated using pymatgen
data_MoWSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22217353
_cell_length_b 3.22217353
_cell_length_c 36.39090700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoWSeS3
_chemical_formula_sum 'Mo2 W2 Se2 S6'
_cell_volume 327.20607848
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.09392300 1.0
Mo Mo1 1 0.33333333 0.66666667 0.28178700 1.0
W W2 1 0.00000000 0.00000000 0.46965600 1.0
W W3 1 0.33333333 0.66666667 0.65755100 1.0
Se Se4 1 0.33333333 0.66666667 0.42239100 1.0
Se Se5 1 0.33333333 0.66666667 0.51692500 1.0
S S6 1 0.00000000 0.00000000 0.32451900 1.0
S S7 1 0.00000000 0.00000000 0.70044900 1.0
S S8 1 0.33333333 0.66666667 0.05116700 1.0
S S9 1 0.33333333 0.66666667 0.13667400 1.0
S S10 1 0.00000000 0.00000000 0.23905000 1.0
S S11 1 0.00000000 0.00000000 0.61465600 1.0
| [
[
0,
0,
32.972963841839
],
[
1.6110869985315308,
0.9301613325174252,
26.136422489191
],
[
0,
0,
19.299699182007995
],
[
1.6110869985315308,
0.9301613325174252,
12.462029711243
],
[
1.6110869985315308,
0.9301613325174252,
21.019715401363
]... | [
[
3.2221739970630616,
0,
9.127676057675322e-16
],
[
-1.6110869985315313,
2.790483997552275,
1.973012249905914e-16
],
[
0,
0,
36.390907
]
] | [
42,
42,
74,
74,
34,
34,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.095748 | 0.6154 | 0.051123 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-1223355 | mp-1223355 | KRb2CO3F | # generated using pymatgen
data_KRb2CO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32585790
_cell_length_b 7.32585790
_cell_length_c 7.25152366
_cell_angle_alpha 64.48176570
_cell_angle_beta 64.48176570
_cell_angle_gamma 64.13738719
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2CO3F
_chemical_formula_sum 'K2 Rb4 C2 O6 F2'
_cell_volume 301.56861710
_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 0.25003100 0.17950800 0.57043200 1
K K1 1 0.82049200 0.74996900 0.42956800 1
Rb Rb2 1 0.68312200 0.31687800 0.00000000 1
Rb Rb3 1 0.18330200 0.24961600 0.06711200 1
Rb Rb4 1 0.31682500 0.68317500 0.50000000 1
Rb Rb5 1 0.75038400 0.81669800 0.93288800 1
C C6 1 0.24867700 0.75132300 0.00000000 1
C C7 1 0.74980000 0.25020000 0.50000000 1
O O8 1 0.24796200 0.58318100 0.16813700 1
O O9 1 0.41681900 0.75203800 0.83186300 1
O O10 1 0.08048400 0.91951600 0.00000000 1
O O11 1 0.58033200 0.24849700 0.66665100 1
O O12 1 0.91781900 0.08218100 0.50000000 1
O O13 1 0.75150300 0.41966700 0.33334900 1
F F14 1 0.50179900 0.99935200 0.26075500 1
F F15 1 0.00064800 0.49820100 0.73924500 1
| # generated using pymatgen
data_KRb2CO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.41604200
_cell_length_b 7.77911800
_cell_length_c 7.25152366
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.55527051
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2CO3F
_chemical_formula_sum 'K4 Rb8 C4 O12 F4'
_cell_volume 603.13723485
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.21476950 0.96473850 0.42956800 1.0
K K1 1 0.78523050 0.96473850 0.57043200 1.0
K K2 1 0.71476950 0.46473850 0.42956800 1.0
K K3 1 0.28523050 0.46473850 0.57043200 1.0
Rb Rb4 1 0.50000000 0.81687800 0.00000000 1.0
Rb Rb5 1 0.21645900 0.03315700 0.93288800 1.0
Rb Rb6 1 0.50000000 0.18317500 0.50000000 1.0
Rb Rb7 1 0.78354100 0.03315700 0.06711200 1.0
Rb Rb8 1 0.00000000 0.31687800 0.00000000 1.0
Rb Rb9 1 0.71645900 0.53315700 0.93288800 1.0
Rb Rb10 1 0.00000000 0.68317500 0.50000000 1.0
Rb Rb11 1 0.28354100 0.53315700 0.06711200 1.0
C C12 1 0.50000000 0.25132300 0.00000000 1.0
C C13 1 0.50000000 0.75020000 0.50000000 1.0
C C14 1 0.00000000 0.75132300 0.00000000 1.0
C C15 1 0.00000000 0.25020000 0.50000000 1.0
O O16 1 0.41557150 0.16760950 0.83186300 1.0
O O17 1 0.58442850 0.16760950 0.16813700 1.0
O O18 1 0.50000000 0.41951600 0.00000000 1.0
O O19 1 0.41441450 0.83408250 0.33333333 1.0
O O20 1 0.50000000 0.58218100 0.50000000 1.0
O O21 1 0.58558550 0.83408250 0.66666667 1.0
O O22 1 0.91557150 0.66760950 0.83186300 1.0
O O23 1 0.08442850 0.66760950 0.16813700 1.0
O O24 1 0.00000000 0.91951600 0.00000000 1.0
O O25 1 0.91441450 0.33408250 0.33333333 1.0
O O26 1 0.00000000 0.08218100 0.50000000 1.0
O O27 1 0.08558550 0.33408250 0.66666667 1.0
F F28 1 0.75057550 0.24877650 0.73924500 1.0
F F29 1 0.24942450 0.24877650 0.26075500 1.0
F F30 1 0.25057550 0.74877650 0.73924500 1.0
F F31 1 0.74942450 0.74877650 0.26075500 1.0
| [
[
4.428847683578285,
5.161197047040135,
9.458115560062629
],
[
4.225945073554983,
1.5727871312194286,
3.8960586548054597
],
[
1.3468592403829949,
4.297089123560195,
4.504419942304232
],
[
7.58440995503454,
4.720191890897369,
11.295265920056075
],
[
... | [
[
6.54412468526247,
0,
3.123944220897387
],
[
1.971623283078271,
6.290368519181339,
3.195646960086241
],
[
0,
0,
7.3258579
]
] | [
19,
19,
37,
37,
37,
37,
6,
6,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.28176 | 3.6669 | 0.016037 | 5 | 5 | [
"C",
"F",
"K",
"O",
"Rb"
] |
mp-756361 | mp-756361 | ZrSeO | # generated using pymatgen
data_ZrSeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88738200
_cell_length_b 5.88738200
_cell_length_c 5.88738200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSeO
_chemical_formula_sum 'Zr4 Se4 O4'
_cell_volume 204.06411834
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.07799900 0.07799900 0.07799900 1
Zr Zr1 1 0.42200100 0.92200100 0.57799900 1
Zr Zr2 1 0.57799900 0.42200100 0.92200100 1
Zr Zr3 1 0.92200100 0.57799900 0.42200100 1
Se Se4 1 0.15900000 0.65900000 0.84100000 1
Se Se5 1 0.34100000 0.34100000 0.34100000 1
Se Se6 1 0.65900000 0.84100000 0.15900000 1
Se Se7 1 0.84100000 0.15900000 0.65900000 1
O O8 1 0.15118700 0.84881300 0.34881300 1
O O9 1 0.34881300 0.15118700 0.84881300 1
O O10 1 0.65118700 0.65118700 0.65118700 1
O O11 1 0.84881300 0.34881300 0.15118700 1
| # generated using pymatgen
data_ZrSeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88738200
_cell_length_b 5.88738200
_cell_length_c 5.88738200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSeO
_chemical_formula_sum 'Zr4 Se4 O4'
_cell_volume 204.06411834
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.07799900 0.07799900 0.07799900 1.0
Zr Zr1 1 0.42200100 0.92200100 0.57799900 1.0
Zr Zr2 1 0.57799900 0.42200100 0.92200100 1.0
Zr Zr3 1 0.92200100 0.57799900 0.42200100 1.0
Se Se4 1 0.15900000 0.65900000 0.84100000 1.0
Se Se5 1 0.34100000 0.34100000 0.34100000 1.0
Se Se6 1 0.65900000 0.84100000 0.15900000 1.0
Se Se7 1 0.84100000 0.15900000 0.65900000 1.0
O O8 1 0.15118700 0.84881300 0.34881300 1.0
O O9 1 0.34881300 0.15118700 0.84881300 1.0
O O10 1 0.65118700 0.65118700 0.65118700 1.0
O O11 1 0.84881300 0.34881300 0.15118700 1.0
| [
[
0.45920990861799993,
0.459209908618,
0.45920990861800004
],
[
2.4844810913819995,
5.428172091382,
3.4029009086180007
],
[
3.402900908618,
2.484481091382,
5.428172091382
],
[
5.428172091382,
3.402900908618,
2.4844810913820004
],
[
0.93609373799999... | [
[
5.887382,
0,
3.604981760828871e-16
],
[
-3.604981760828871e-16,
5.887382,
3.604981760828871e-16
],
[
0,
0,
5.887382
]
] | [
40,
40,
40,
40,
34,
34,
34,
34,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.69318 | 2.1088 | 0.035409 | 198 | 198 | [
"Zr",
"Se",
"O"
] |
mp-567741 | mp-567741 | PC2N3Cl4 | # generated using pymatgen
data_PC2N3Cl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60433738
_cell_length_b 7.60433738
_cell_length_c 9.07872500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.23884630
_symmetry_Int_Tables_number 1
_chemical_formula_structural PC2N3Cl4
_chemical_formula_sum 'P2 C4 N6 Cl8'
_cell_volume 453.55291067
_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 0.05785900 0.94214100 0.25000000 1
P P1 1 0.94214100 0.05785900 0.75000000 1
C C2 1 0.77463500 0.22536500 0.62452200 1
C C3 1 0.22536500 0.77463500 0.12452200 1
C C4 1 0.22536500 0.77463500 0.37547800 1
C C5 1 0.77463500 0.22536500 0.87547800 1
N N6 1 0.72091400 0.27908600 0.75000000 1
N N7 1 0.87346800 0.12653200 0.60138400 1
N N8 1 0.87346800 0.12653200 0.89861600 1
N N9 1 0.12653200 0.87346800 0.39861600 1
N N10 1 0.27908600 0.72091400 0.25000000 1
N N11 1 0.12653200 0.87346800 0.10138400 1
Cl Cl12 1 0.69990100 0.30009900 0.03353200 1
Cl Cl13 1 0.30009900 0.69990100 0.53353200 1
Cl Cl14 1 0.75809400 0.82748900 0.25000000 1
Cl Cl15 1 0.30009900 0.69990100 0.96646800 1
Cl Cl16 1 0.69990100 0.30009900 0.46646800 1
Cl Cl17 1 0.24190600 0.17251100 0.75000000 1
Cl Cl18 1 0.17251100 0.24190600 0.25000000 1
Cl Cl19 1 0.82748900 0.75809400 0.75000000 1
| # generated using pymatgen
data_PC2N3Cl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57686800
_cell_length_b 13.18692001
_cell_length_c 9.07872500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PC2N3Cl4
_chemical_formula_sum 'P4 C8 N12 Cl16'
_cell_volume 907.10582203
_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 0.50000000 0.44214100 0.75000000 1.0
P P1 1 0.00000000 0.05785900 0.25000000 1.0
P P2 1 0.00000000 0.94214100 0.75000000 1.0
P P3 1 0.50000000 0.55785900 0.25000000 1.0
C C4 1 0.00000000 0.22536500 0.12452200 1.0
C C5 1 0.50000000 0.27463500 0.62452200 1.0
C C6 1 0.50000000 0.27463500 0.87547800 1.0
C C7 1 0.00000000 0.22536500 0.37547800 1.0
C C8 1 0.50000000 0.72536500 0.12452200 1.0
C C9 1 0.00000000 0.77463500 0.62452200 1.0
C C10 1 0.00000000 0.77463500 0.87547800 1.0
C C11 1 0.50000000 0.72536500 0.37547800 1.0
N N12 1 0.00000000 0.27908600 0.25000000 1.0
N N13 1 0.00000000 0.12653200 0.10138400 1.0
N N14 1 0.00000000 0.12653200 0.39861600 1.0
N N15 1 0.50000000 0.37346800 0.89861600 1.0
N N16 1 0.50000000 0.22091400 0.75000000 1.0
N N17 1 0.50000000 0.37346800 0.60138400 1.0
N N18 1 0.50000000 0.77908600 0.25000000 1.0
N N19 1 0.50000000 0.62653200 0.10138400 1.0
N N20 1 0.50000000 0.62653200 0.39861600 1.0
N N21 1 0.00000000 0.87346800 0.89861600 1.0
N N22 1 0.00000000 0.72091400 0.75000000 1.0
N N23 1 0.00000000 0.87346800 0.60138400 1.0
Cl Cl24 1 0.00000000 0.30009900 0.53353200 1.0
Cl Cl25 1 0.50000000 0.19990100 0.03353200 1.0
Cl Cl26 1 0.79279150 0.03469750 0.75000000 1.0
Cl Cl27 1 0.50000000 0.19990100 0.46646800 1.0
Cl Cl28 1 0.00000000 0.30009900 0.96646800 1.0
Cl Cl29 1 0.70720850 0.46530250 0.25000000 1.0
Cl Cl30 1 0.20720850 0.03469750 0.75000000 1.0
Cl Cl31 1 0.29279150 0.46530250 0.25000000 1.0
Cl Cl32 1 0.50000000 0.80009900 0.53353200 1.0
Cl Cl33 1 0.00000000 0.69990100 0.03353200 1.0
Cl Cl34 1 0.29279150 0.53469750 0.75000000 1.0
Cl Cl35 1 0.00000000 0.69990100 0.46646800 1.0
Cl Cl36 1 0.50000000 0.80009900 0.96646800 1.0
Cl Cl37 1 0.20720850 0.96530250 0.25000000 1.0
Cl Cl38 1 0.70720850 0.53469750 0.75000000 1.0
Cl Cl39 1 0.79279150 0.96530250 0.25000000 1.0
| [
[
3.788434001389896,
5.830477998025316,
6.8090437500000025
],
[
7.955767649648038e-16,
0.7629820045816772,
2.26968125
],
[
-1.7286785730645217e-16,
2.97187022697505,
3.4088615055500004
],
[
3.7884340013898963,
3.6215897756319415,
7.948224005550002
],
[... | [
[
7.576868002779793,
0,
2.146352019604664e-15
],
[
-3.788434001389897,
6.593460002606991,
4.656313716026785e-16
],
[
0,
0,
9.078725
]
] | [
15,
15,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.522793 | 3.7519 | 0.051915 | 63 | 63 | [
"C",
"Cl",
"N",
"P"
] |
mp-862543 | mp-862543 | Sc2AlTc | # generated using pymatgen
data_Sc2AlTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68422039
_cell_length_b 4.68422039
_cell_length_c 4.68422039
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2AlTc
_chemical_formula_sum 'Sc2 Al1 Tc1'
_cell_volume 72.67699496
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Al Al2 1 0.50000000 0.50000000 0.50000000 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Sc2AlTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62448800
_cell_length_b 6.62448800
_cell_length_c 6.62448800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2AlTc
_chemical_formula_sum 'Sc8 Al4 Tc4'
_cell_volume 290.70798045
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Al Al8 1 0.00000000 0.50000000 0.00000000 1.0
Al Al9 1 0.00000000 0.00000000 0.50000000 1.0
Al Al10 1 0.50000000 0.50000000 0.50000000 1.0
Al Al11 1 0.50000000 0.00000000 0.00000000 1.0
Tc Tc12 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc13 1 0.00000000 0.50000000 0.50000000 1.0
Tc Tc14 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.0566538546650515,
2.8684874495602055,
7.026330584999998
],
[
1.3522179515550168,
0.9561624831867347,
2.3421101949999996
],
[
2.704435903110034,
1.9123249663734707,
4.684220389999999
],
[
0,
0,
0
]
] | [
[
4.0566538546650515,
0,
2.3421101949999996
],
[
1.3522179515550163,
3.8246499327469405,
2.3421101949999996
],
[
0,
0,
4.68422039
]
] | [
21,
21,
13,
43
] | [
1,
1,
1
] | -0.370827 | 0 | 0 | 225 | 225 | [
"Sc",
"Al",
"Tc"
] |
mp-28939 | mp-28939 | U4Te3O4 | # generated using pymatgen
data_U4Te3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.28369564
_cell_length_b 14.28369564
_cell_length_c 14.28369564
_cell_angle_alpha 164.04669679
_cell_angle_beta 164.04669679
_cell_angle_gamma 22.63548280
_symmetry_Int_Tables_number 1
_chemical_formula_structural U4Te3O4
_chemical_formula_sum 'U4 Te3 O4'
_cell_volume 220.11092292
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.56822900 0.56822900 0.00000000 1
U U1 1 0.43177100 0.43177100 0.00000000 1
U U2 1 0.84385900 0.84385900 0.00000000 1
U U3 1 0.15614100 0.15614100 0.00000000 1
Te Te4 1 0.00000000 0.00000000 0.00000000 1
Te Te5 1 0.28939200 0.28939200 0.00000000 1
Te Te6 1 0.71060800 0.71060800 0.00000000 1
O O7 1 0.39196200 0.89196200 0.50000000 1
O O8 1 0.89196200 0.39196200 0.50000000 1
O O9 1 0.60803800 0.10803800 0.50000000 1
O O10 1 0.10803800 0.60803800 0.50000000 1
| # generated using pymatgen
data_U4Te3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96428400
_cell_length_b 3.96428400
_cell_length_c 28.01186801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U4Te3O4
_chemical_formula_sum 'U8 Te6 O8'
_cell_volume 440.22184603
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.50000000 0.93177100 1.0
U U1 1 0.00000000 0.00000000 0.56822900 1.0
U U2 1 0.50000000 0.50000000 0.65614100 1.0
U U3 1 0.00000000 0.00000000 0.84385900 1.0
U U4 1 0.00000000 0.00000000 0.43177100 1.0
U U5 1 0.50000000 0.50000000 0.06822900 1.0
U U6 1 0.00000000 0.00000000 0.15614100 1.0
U U7 1 0.50000000 0.50000000 0.34385900 1.0
Te Te8 1 0.00000000 0.00000000 0.00000000 1.0
Te Te9 1 0.00000000 0.00000000 0.71060800 1.0
Te Te10 1 0.50000000 0.50000000 0.78939200 1.0
Te Te11 1 0.50000000 0.50000000 0.50000000 1.0
Te Te12 1 0.50000000 0.50000000 0.21060800 1.0
Te Te13 1 0.00000000 0.00000000 0.28939200 1.0
O O14 1 0.00000000 0.50000000 0.60803800 1.0
O O15 1 0.50000000 0.00000000 0.60803800 1.0
O O16 1 0.50000000 0.00000000 0.89196200 1.0
O O17 1 0.00000000 0.50000000 0.89196200 1.0
O O18 1 0.50000000 0.00000000 0.10803800 1.0
O O19 1 0.00000000 0.50000000 0.10803800 1.0
O O20 1 0.00000000 0.50000000 0.39196200 1.0
O O21 1 0.50000000 0.00000000 0.39196200 1.0
| [
[
2.1870238500680546,
2.230396274307093,
1.3239341025181592
],
[
1.6618185181814622,
1.6947752222323178,
11.859517732387486
],
[
3.2478802720286697,
3.31229129389825,
8.894703961026403
],
[
0.6009620962208477,
0.6128802026411599,
4.288747873879243
],
[... | [
[
3.92592836507174,
0,
-0.5501219027637851
],
[
-0.07708599682222297,
3.9251714965394098,
-0.5501219023305697
],
[
0,
0,
14.28369564
]
] | [
92,
92,
92,
92,
52,
52,
52,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.498041 | 0 | 0 | 139 | 139 | [
"O",
"Te",
"U"
] |
mp-18767 | mp-18767 | LiMnO2 | # generated using pymatgen
data_LiMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86877900
_cell_length_b 4.63447500
_cell_length_c 5.83250700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnO2
_chemical_formula_sum 'Li2 Mn2 O4'
_cell_volume 77.54484024
_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 0.74999800 0.75000000 0.87975000 1
Li Li1 1 0.24999900 0.24999900 0.12024900 1
Mn Mn2 1 0.74999800 0.75000000 0.36325200 1
Mn Mn3 1 0.24999900 0.24999900 0.63674800 1
O O4 1 0.74999800 0.24999900 0.86082400 1
O O5 1 0.24999900 0.75000000 0.59851300 1
O O6 1 0.74999800 0.24999900 0.40148700 1
O O7 1 0.24999900 0.75000000 0.13917500 1
| # generated using pymatgen
data_LiMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86877900
_cell_length_b 4.63447500
_cell_length_c 5.83250700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnO2
_chemical_formula_sum 'Li2 Mn2 O4'
_cell_volume 77.54484024
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.37975050 1.0
Li Li1 1 0.00000000 0.00000000 0.62024950 1.0
Mn Mn2 1 0.50000000 0.50000000 0.86325250 1.0
Mn Mn3 1 0.00000000 0.00000000 0.13674750 1.0
O O4 1 0.50000000 0.00000000 0.36082450 1.0
O O5 1 0.00000000 0.50000000 0.09851350 1.0
O O6 1 0.50000000 0.00000000 0.90148650 1.0
O O7 1 0.00000000 0.50000000 0.63917550 1.0
| [
[
2.151578512442,
3.47585625,
5.131148033250001
],
[
0.7171918812209999,
1.158614115525,
0.701353134243
],
[
2.151578512442,
3.47585625,
2.118669832764
],
[
0.7171918812209999,
1.158614115525,
3.713837167236
],
[
2.151578512442,
1.158614115525,... | [
[
2.868779,
0,
1.7566205099055724e-16
],
[
-2.837797487239215e-16,
4.634475,
2.837797487239215e-16
],
[
0,
0,
5.832507
]
] | [
3,
3,
25,
25,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.14459 | 0.0471 | 0.01528 | 59 | 59 | [
"Li",
"Mn",
"O"
] |
mp-5884 | mp-5884 | TmPO4 | # generated using pymatgen
data_TmPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71330121
_cell_length_b 5.71330121
_cell_length_c 5.71330121
_cell_angle_alpha 105.97296229
_cell_angle_beta 105.97296229
_cell_angle_gamma 116.72011330
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmPO4
_chemical_formula_sum 'Tm2 P2 O8'
_cell_volume 141.81777397
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.50000000 0.00000000 1
Tm Tm1 1 0.75000000 0.25000000 0.50000000 1
P P2 1 0.25000000 0.75000000 0.50000000 1
P P3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.83736800 0.66152300 0.82415500 1
O O5 1 0.26321200 0.58736800 0.67584500 1
O O6 1 0.91152300 0.58736800 0.32415500 1
O O7 1 0.83736800 0.01321200 0.17584500 1
O O8 1 0.98678800 0.16263200 0.82415500 1
O O9 1 0.41263200 0.08847700 0.67584500 1
O O10 1 0.41263200 0.73678800 0.32415500 1
O O11 1 0.33847700 0.16263200 0.17584500 1
| # generated using pymatgen
data_TmPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87885400
_cell_length_b 6.87885400
_cell_length_c 5.99416200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmPO4
_chemical_formula_sum 'Tm4 P4 O16'
_cell_volume 283.63554817
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.50000000 0.25000000 1.0
Tm Tm1 1 0.50000000 0.50000000 0.00000000 1.0
Tm Tm2 1 0.50000000 0.00000000 0.75000000 1.0
Tm Tm3 1 0.00000000 0.00000000 0.50000000 1.0
P P4 1 0.00000000 0.00000000 0.00000000 1.0
P P5 1 0.00000000 0.50000000 0.75000000 1.0
P P6 1 0.50000000 0.50000000 0.50000000 1.0
P P7 1 0.50000000 0.00000000 0.25000000 1.0
O O8 1 0.82415500 0.50000000 0.91263200 1.0
O O9 1 0.50000000 0.67584500 0.66263200 1.0
O O10 1 0.00000000 0.82415500 0.16263200 1.0
O O11 1 0.17584500 0.50000000 0.91263200 1.0
O O12 1 0.50000000 0.82415500 0.08736800 1.0
O O13 1 0.17584500 0.00000000 0.83736800 1.0
O O14 1 0.32415500 0.50000000 0.33736800 1.0
O O15 1 0.50000000 0.17584500 0.08736800 1.0
O O16 1 0.32415500 0.00000000 0.41263200 1.0
O O17 1 0.00000000 0.17584500 0.16263200 1.0
O O18 1 0.50000000 0.32415500 0.66263200 1.0
O O19 1 0.67584500 0.00000000 0.41263200 1.0
O O20 1 0.00000000 0.32415500 0.58736800 1.0
O O21 1 0.67584500 0.50000000 0.33736800 1.0
O O22 1 0.82415500 0.00000000 0.83736800 1.0
O O23 1 0.00000000 0.67584500 0.58736800 1.0
| [
[
1.1853249757812558,
2.2595714354825436,
-1.5722074148248233
],
[
-0.9683726071417187,
3.3893571532238163,
1.284443190004691
],
[
3.3390225587042295,
1.129785717741272,
1.2844431903456628
],
[
0,
0,
0
],
[
-2.1875262145702523,
4.45943143621102... | [
[
5.492720141627204,
0,
-1.5722074144838516
],
[
-3.1220701900646928,
4.519142870965088,
-1.5722074151657952
],
[
0,
0,
5.713301210000001
]
] | [
69,
69,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.521424 | 5.9444 | 0 | 141 | 141 | [
"O",
"P",
"Tm"
] |
mp-1105626 | mp-1105626 | Nd2SbO2 | # generated using pymatgen
data_Nd2SbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07182500
_cell_length_b 13.83946600
_cell_length_c 7.86886000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2SbO2
_chemical_formula_sum 'Nd8 Sb4 O8'
_cell_volume 443.42508314
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.33781200 0.87647600 1
Nd Nd1 1 0.00000000 0.66218800 0.87647600 1
Nd Nd2 1 0.50000000 0.16218800 0.12352400 1
Nd Nd3 1 0.50000000 0.83781200 0.12352400 1
Nd Nd4 1 0.00000000 0.33421700 0.37360600 1
Nd Nd5 1 0.00000000 0.66578300 0.37360600 1
Nd Nd6 1 0.50000000 0.16578300 0.62639400 1
Nd Nd7 1 0.50000000 0.83421700 0.62639400 1
Sb Sb8 1 0.00000000 0.00000000 0.84382600 1
Sb Sb9 1 0.50000000 0.50000000 0.15617400 1
Sb Sb10 1 0.00000000 0.00000000 0.40664600 1
Sb Sb11 1 0.50000000 0.50000000 0.59335400 1
O O12 1 0.00000000 0.25144600 0.62781500 1
O O13 1 0.00000000 0.74855400 0.62781500 1
O O14 1 0.50000000 0.24855400 0.37218500 1
O O15 1 0.50000000 0.75144600 0.37218500 1
O O16 1 0.00000000 0.24475600 0.12217600 1
O O17 1 0.00000000 0.75524400 0.12217600 1
O O18 1 0.50000000 0.25524400 0.87782400 1
O O19 1 0.50000000 0.74475600 0.87782400 1
| # generated using pymatgen
data_Nd2SbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07182500
_cell_length_b 7.86886000
_cell_length_c 13.83946600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2SbO2
_chemical_formula_sum 'Nd8 Sb4 O8'
_cell_volume 443.42508314
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.87647600 0.33781200 1.0
Nd Nd1 1 0.00000000 0.87647600 0.66218800 1.0
Nd Nd2 1 0.50000000 0.12352400 0.16218800 1.0
Nd Nd3 1 0.50000000 0.12352400 0.83781200 1.0
Nd Nd4 1 0.00000000 0.37360600 0.33421700 1.0
Nd Nd5 1 0.00000000 0.37360600 0.66578300 1.0
Nd Nd6 1 0.50000000 0.62639400 0.16578300 1.0
Nd Nd7 1 0.50000000 0.62639400 0.83421700 1.0
Sb Sb8 1 0.00000000 0.84382600 0.00000000 1.0
Sb Sb9 1 0.50000000 0.15617400 0.50000000 1.0
Sb Sb10 1 0.00000000 0.40664600 0.00000000 1.0
Sb Sb11 1 0.50000000 0.59335400 0.50000000 1.0
O O12 1 0.00000000 0.62781500 0.25144600 1.0
O O13 1 0.00000000 0.62781500 0.74855400 1.0
O O14 1 0.50000000 0.37218500 0.24855400 1.0
O O15 1 0.50000000 0.37218500 0.75144600 1.0
O O16 1 0.00000000 0.12217600 0.24475600 1.0
O O17 1 0.00000000 0.12217600 0.75524400 1.0
O O18 1 0.50000000 0.87782400 0.25524400 1.0
O O19 1 0.50000000 0.87782400 0.74475600 1.0
| [
[
-5.951740964777533e-17,
0.9719930626399989,
9.164328311608
],
[
-5.951740964777525e-17,
0.9719930626399989,
4.6751376883920015
],
[
2.0359124999999993,
6.8968669373600004,
11.594870688392
],
[
2.0359124999999993,
6.8968669373600004,
2.244595311608002
]... | [
[
4.071825,
0,
2.4932737264690856e-16
],
[
-4.8182871059693205e-16,
7.86886,
4.8182871059693205e-16
],
[
0,
0,
13.839466
]
] | [
60,
60,
60,
60,
60,
60,
60,
60,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.900984 | 0 | 0.010837 | 59 | 59 | [
"Nd",
"O",
"Sb"
] |
mp-1247014 | mp-1247014 | Ca9(MnN4)2 | # generated using pymatgen
data_Ca9(MnN4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.62518935
_cell_length_b 4.90732382
_cell_length_c 7.87042953
_cell_angle_alpha 90.00000285
_cell_angle_beta 69.09127193
_cell_angle_gamma 75.23110614
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca9(MnN4)2
_chemical_formula_sum 'Ca9 Mn2 N8'
_cell_volume 334.09080139
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.50000000 1
Ca Ca1 1 0.07512800 0.96243600 0.76291000 1
Ca Ca2 1 0.92487200 0.03756400 0.23709000 1
Ca Ca3 1 0.65453500 0.67273300 0.44807600 1
Ca Ca4 1 0.34546500 0.32726700 0.55192400 1
Ca Ca5 1 0.82614900 0.58692600 0.98642900 1
Ca Ca6 1 0.17385100 0.41307400 0.01357100 1
Ca Ca7 1 0.38780100 0.80610000 0.17996700 1
Ca Ca8 1 0.61219900 0.19390000 0.82003300 1
Mn Mn9 1 0.38584700 0.80707700 0.79998100 1
Mn Mn10 1 0.61415300 0.19292300 0.20001900 1
N N11 1 0.21832200 0.89083900 0.99777400 1
N N12 1 0.78167800 0.10916100 0.00222600 1
N N13 1 0.36503500 0.81748200 0.59370000 1
N N14 1 0.63496500 0.18251800 0.40630000 1
N N15 1 0.56863600 0.71568200 0.81147300 1
N N16 1 0.43136400 0.28431800 0.18852700 1
N N17 1 0.92716300 0.53641800 0.24820800 1
N N18 1 0.07283700 0.46358200 0.75179200 1
| # generated using pymatgen
data_Ca9(MnN4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.61438332
_cell_length_b 4.90732382
_cell_length_c 7.87042953
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.65850779
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca9(MnN4)2
_chemical_formula_sum 'Ca18 Mn4 N16'
_cell_volume 668.18160336
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca1 1 0.96243650 0.00000000 0.76291000 1.0
Ca Ca2 1 0.53756350 0.50000000 0.23709000 1.0
Ca Ca3 1 0.67273300 0.00000000 0.44807600 1.0
Ca Ca4 1 0.82726700 0.50000000 0.55192400 1.0
Ca Ca5 1 0.58692600 0.00000000 0.98642900 1.0
Ca Ca6 1 0.91307400 0.50000000 0.01357100 1.0
Ca Ca7 1 0.80610000 0.00000000 0.17996700 1.0
Ca Ca8 1 0.69390000 0.50000000 0.82003300 1.0
Ca Ca9 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca10 1 0.46243650 0.50000000 0.76291000 1.0
Ca Ca11 1 0.03756350 0.00000000 0.23709000 1.0
Ca Ca12 1 0.17273300 0.50000000 0.44807600 1.0
Ca Ca13 1 0.32726700 0.00000000 0.55192400 1.0
Ca Ca14 1 0.08692600 0.50000000 0.98642900 1.0
Ca Ca15 1 0.41307400 0.00000000 0.01357100 1.0
Ca Ca16 1 0.30610000 0.50000000 0.17996700 1.0
Ca Ca17 1 0.19390000 0.00000000 0.82003300 1.0
Mn Mn18 1 0.80707700 0.00000000 0.79998100 1.0
Mn Mn19 1 0.69292300 0.50000000 0.20001900 1.0
Mn Mn20 1 0.30707700 0.50000000 0.79998100 1.0
Mn Mn21 1 0.19292300 0.00000000 0.20001900 1.0
N N22 1 0.89083950 0.00000000 0.99777400 1.0
N N23 1 0.60916050 0.50000000 0.00222600 1.0
N N24 1 0.81748300 0.00000000 0.59370000 1.0
N N25 1 0.68251700 0.50000000 0.40630000 1.0
N N26 1 0.71568250 0.00000000 0.81147300 1.0
N N27 1 0.78431750 0.50000000 0.18852700 1.0
N N28 1 0.53641900 0.00000000 0.24820800 1.0
N N29 1 0.96358100 0.50000000 0.75179200 1.0
N N30 1 0.39083950 0.50000000 0.99777400 1.0
N N31 1 0.10916050 0.00000000 0.00222600 1.0
N N32 1 0.31748300 0.50000000 0.59370000 1.0
N N33 1 0.18251700 0.00000000 0.40630000 1.0
N N34 1 0.21568250 0.50000000 0.81147300 1.0
N N35 1 0.28431750 0.00000000 0.18852700 1.0
N N36 1 0.03641900 0.50000000 0.24820800 1.0
N N37 1 0.46358100 0.00000000 0.75179200 1.0
| [
[
2.0023543573840175,
3.6573889546703504,
-2.0298901734811503
],
[
0.0026865505311794153,
1.734260694525586,
0.010190748746379577
],
[
4.002022164236855,
5.580517214815113,
5.55521825429132
],
[
1.1442535107978185,
4.0372014828349565,
4.340374303185471
]... | [
[
4.745195306141427,
0,
-1.2509790489503676
],
[
-0.7404865913733916,
7.314777909340701,
-2.8088012980119332
],
[
0,
0,
9.62518935
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
25,
25,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.948499 | 0 | 0.062077 | 12 | 12 | [
"Ca",
"Mn",
"N"
] |
mp-1516637 | mp-1516637 | BaSrEuNbO6 | # generated using pymatgen
data_BaSrEuNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00320231
_cell_length_b 6.06989656
_cell_length_c 8.52283832
_cell_angle_alpha 90.34732937
_cell_angle_beta 90.34316328
_cell_angle_gamma 90.21830755
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrEuNbO6
_chemical_formula_sum 'Ba2 Sr2 Eu2 Nb2 O12'
_cell_volume 310.54857210
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50644592 0.53044252 0.25040918 1
Ba Ba1 1 0.49355408 0.46955748 0.74959082 1
Sr Sr2 1 0.99147581 0.03925713 0.25129422 1
Sr Sr3 1 0.00852419 0.96074287 0.74870578 1
Eu Eu4 1 -0.00000000 0.50000000 -0.00000000 1
Eu Eu5 1 0.50000000 -0.00000000 0.50000000 1
Nb Nb6 1 0.50000000 -0.00000000 -0.00000000 1
Nb Nb7 1 -0.00000000 0.50000000 0.50000000 1
O O8 1 0.23193506 0.19449651 0.95624580 1
O O9 1 0.26557099 0.69983805 0.53296977 1
O O10 1 0.76806494 0.80550349 0.04375420 1
O O11 1 0.73442901 0.30016195 0.46703023 1
O O12 1 0.30085575 0.73525626 0.96101154 1
O O13 1 0.19043117 0.22770344 0.54265772 1
O O14 1 0.69914425 0.26474374 0.03898846 1
O O15 1 0.80956883 0.77229656 0.45734228 1
O O16 1 0.41656160 0.99181615 0.23196350 1
O O17 1 0.06434096 0.46762757 0.26762109 1
O O18 1 0.58343840 0.00818385 0.76803650 1
O O19 1 0.93565904 0.53237243 0.73237891 1
| # generated using pymatgen
data_BaSrEuNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00320231
_cell_length_b 6.06989656
_cell_length_c 8.52283832
_cell_angle_alpha 90.34732937
_cell_angle_beta 90.34316328
_cell_angle_gamma 90.21830755
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrEuNbO6
_chemical_formula_sum 'Ba2 Sr2 Eu2 Nb2 O12'
_cell_volume 310.54857231
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50644592 0.53044252 0.25040918 1.0
Ba Ba1 1 0.49355408 0.46955748 0.74959082 1.0
Sr Sr2 1 0.99147581 0.03925713 0.25129422 1.0
Sr Sr3 1 0.00852419 0.96074287 0.74870578 1.0
Eu Eu4 1 0.00000000 0.50000000 0.00000000 1.0
Eu Eu5 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb6 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.23193506 0.19449651 0.95624580 1.0
O O9 1 0.26557099 0.69983805 0.53296977 1.0
O O10 1 0.76806494 0.80550349 0.04375420 1.0
O O11 1 0.73442901 0.30016195 0.46703023 1.0
O O12 1 0.30085575 0.73525626 0.96101154 1.0
O O13 1 0.19043117 0.22770344 0.54265772 1.0
O O14 1 0.69914425 0.26474374 0.03898846 1.0
O O15 1 0.80956883 0.77229656 0.45734228 1.0
O O16 1 0.41656160 0.99181615 0.23196350 1.0
O O17 1 0.06434096 0.46762757 0.26762109 1.0
O O18 1 0.58343840 0.00818385 0.76803650 1.0
O O19 1 0.93565904 0.53237243 0.73237891 1.0
| [
[
2.975236715517725,
3.2196482476724446,
6.390413681466593
],
[
3.0512060964909993,
2.8500918773696515,
2.133265436187849
],
[
0.05208810162470314,
0.23828057715499387,
6.382236320486745
],
[
5.974354710384021,
5.8314595478871025,
2.141442797167698
],
... | [
[
6.003094636695648,
0,
-0.03595493937227846
],
[
0.02334817531307572,
6.069740125042096,
0.03679573702672215
],
[
0,
0,
8.52283832
]
] | [
56,
56,
38,
38,
63,
63,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.214935 | 0 | 0.031409 | 2 | 2 | [
"Ba",
"Eu",
"Nb",
"O",
"Sr"
] |
mp-1186034 | mp-1186034 | Na3Ag | # generated using pymatgen
data_Na3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59906737
_cell_length_b 5.59906737
_cell_length_c 5.59906737
_cell_angle_alpha 126.97732697
_cell_angle_beta 126.97732697
_cell_angle_gamma 78.28767801
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Ag
_chemical_formula_sum 'Na3 Ag1'
_cell_volume 108.49856344
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.75000000 0.25000000 0.50000000 1
Na Na1 1 0.25000000 0.75000000 0.50000000 1
Na Na2 1 0.50000000 0.50000000 0.00000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Na3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99856600
_cell_length_b 4.99856600
_cell_length_c 8.68486600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Ag
_chemical_formula_sum 'Na6 Ag2'
_cell_volume 216.99712716
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.00000000 0.75000000 1.0
Na Na1 1 0.00000000 0.50000000 0.75000000 1.0
Na Na2 1 0.50000000 0.50000000 0.00000000 1.0
Na Na3 1 0.00000000 0.50000000 0.25000000 1.0
Na Na4 1 0.50000000 0.00000000 0.25000000 1.0
Na Na5 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag6 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag7 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
3.0764594076223166,
1.0830650536861726,
0.5682994077342332
],
[
0.2834840411203212,
3.249195161058519,
0.568299407499365
],
[
1.6799717243713193,
2.166130107372345,
-2.231234277383201
],
[
0,
0,
0
]
] | [
[
4.472947090873315,
0,
-2.2312342771483338
],
[
-1.1130036421306766,
4.332260214744692,
-2.231234277618069
],
[
0,
0,
5.599067370000001
]
] | [
11,
11,
11,
47
] | [
1,
1,
1
] | 0.009914 | 0 | 0.047474 | 139 | 139 | [
"Ag",
"Na"
] |
mp-35388 | mp-35388 | LiSmSe2 | # generated using pymatgen
data_LiSmSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14575485
_cell_length_b 7.14575485
_cell_length_c 7.14575485
_cell_angle_alpha 132.04185111
_cell_angle_beta 132.04185111
_cell_angle_gamma 70.16293563
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSmSe2
_chemical_formula_sum 'Li2 Sm2 Se4'
_cell_volume 197.26478037
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1
Li Li1 1 0.25000000 0.75000000 0.50000000 1
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1
Sm Sm3 1 0.75000000 0.25000000 0.50000000 1
Se Se4 1 0.75029200 0.75029200 0.00000000 1
Se Se5 1 0.24970800 0.24970800 0.00000000 1
Se Se6 1 0.99970800 0.49970800 0.50000000 1
Se Se7 1 0.50029200 0.00029200 0.50000000 1
| # generated using pymatgen
data_LiSmSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80811200
_cell_length_b 5.80811200
_cell_length_c 11.69525200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSmSe2
_chemical_formula_sum 'Li4 Sm4 Se8'
_cell_volume 394.52956125
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.75000000 1.0
Li Li2 1 0.00000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.25000000 1.0
Sm Sm4 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm5 1 0.50000000 0.00000000 0.75000000 1.0
Sm Sm6 1 0.50000000 0.50000000 0.50000000 1.0
Sm Sm7 1 0.00000000 0.50000000 0.25000000 1.0
Se Se8 1 0.50000000 0.50000000 0.74970800 1.0
Se Se9 1 0.00000000 0.00000000 0.75029200 1.0
Se Se10 1 0.50000000 0.00000000 0.50029200 1.0
Se Se11 1 0.50000000 0.00000000 0.99970800 1.0
Se Se12 1 0.00000000 0.00000000 0.24970800 1.0
Se Se13 1 0.50000000 0.50000000 0.25029200 1.0
Se Se14 1 0.00000000 0.50000000 0.00029200 1.0
Se Se15 1 0.00000000 0.50000000 0.49970800 1.0
| [
[
2.1284683255718186,
2.600972233237184,
-2.3604339735181132
],
[
0.5392841037613325,
3.9014583498557758,
1.212443451233327
],
[
0,
0,
0
],
[
3.717652547382305,
1.3004861166185917,
1.2124434517304468
],
[
3.193945513859862,
3.9029773176399862,
... | [
[
5.306836769192792,
0,
-2.360433973020994
],
[
-1.0499001180491538,
5.201944466474368,
-2.360433974015233
],
[
0,
0,
7.14575485
]
] | [
3,
3,
62,
62,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.894407 | 1.5106 | 0 | 141 | 141 | [
"Li",
"Sm",
"Se"
] |
mp-862833 | mp-862833 | PaZnAu2 | # generated using pymatgen
data_PaZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88316205
_cell_length_b 4.88316205
_cell_length_c 4.88316205
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaZnAu2
_chemical_formula_sum 'Pa1 Zn1 Au2'
_cell_volume 82.33574374
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_PaZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90583400
_cell_length_b 6.90583400
_cell_length_c 6.90583400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaZnAu2
_chemical_formula_sum 'Pa4 Zn4 Au8'
_cell_volume 329.34297472
_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
Pa Pa0 1 0.00000000 0.50000000 0.00000000 1.0
Pa Pa1 1 0.00000000 0.00000000 0.50000000 1.0
Pa Pa2 1 0.50000000 0.50000000 0.50000000 1.0
Pa Pa3 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn6 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.75000000 1.0
Au Au9 1 0.75000000 0.25000000 0.25000000 1.0
Au Au10 1 0.75000000 0.75000000 0.25000000 1.0
Au Au11 1 0.75000000 0.75000000 0.75000000 1.0
Au Au12 1 0.25000000 0.25000000 0.25000000 1.0
Au Au13 1 0.25000000 0.25000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.75000000 1.0
Au Au15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.819294924064065,
1.993542558970513,
4.88316205
],
[
0,
0,
0
],
[
4.228942386096097,
2.9903138384557693,
7.324743075000001
],
[
1.4096474620320325,
0.9967712794852569,
2.4415810249999996
]
] | [
[
4.228942386096097,
0,
2.4415810250000005
],
[
1.4096474620320325,
3.987085117941026,
2.4415810250000005
],
[
0,
0,
4.88316205
]
] | [
91,
30,
79,
79
] | [
1,
1,
1
] | -0.345033 | 0 | 0 | 225 | 225 | [
"Au",
"Pa",
"Zn"
] |
mp-1224272 | mp-1224272 | HfTeS | # generated using pymatgen
data_HfTeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81933384
_cell_length_b 3.81933400
_cell_length_c 6.56383401
_cell_angle_alpha 90.00518778
_cell_angle_beta 90.00519177
_cell_angle_gamma 59.99951600
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTeS
_chemical_formula_sum 'Hf1 Te1 S1'
_cell_volume 82.92039485
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.99999500 0.99999500 0.03003300 1
Te Te1 1 0.33330800 0.33330800 0.74358800 1
S S2 1 0.66669700 0.66669700 0.22637900 1
| # generated using pymatgen
data_HfTeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81931991
_cell_length_b 3.81931991
_cell_length_c 6.56383401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTeS
_chemical_formula_sum 'Hf1 Te1 S1'
_cell_volume 82.92019125
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.96996700 1.0
Te Te1 1 0.66666667 0.33333333 0.25641200 1.0
S S2 1 0.33333333 0.66666667 0.77362100 1.0
| [
[
0.000028645144108507548,
0.000016538119972077838,
6.366702379718168
],
[
0.000018563460062964296,
2.2050826630761535,
1.6829303564752203
],
[
1.9096762739021274,
1.1025413315380763,
5.0776891972151255
]
] | [
[
3.819333984344192,
0,
-0.00034581717326906365
],
[
-1.9096391469820015,
3.307623994614231,
-2.659587148928109e-7
],
[
0,
0,
6.56383401
]
] | [
72,
52,
16
] | [
1,
1,
1
] | -1.494013 | 0 | 0.014199 | 156 | 156 | [
"Hf",
"S",
"Te"
] |
mp-754176 | mp-754176 | Ce3Th3O11 | # generated using pymatgen
data_Ce3Th3O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93259500
_cell_length_b 6.87375200
_cell_length_c 9.67567379
_cell_angle_alpha 89.95647008
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Th3O11
_chemical_formula_sum 'Ce3 Th3 O11'
_cell_volume 261.54966883
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.16974800 0.65586500 1
Ce Ce1 1 0.50000000 0.51547300 0.00021100 1
Ce Ce2 1 0.00000000 0.98716900 0.00628800 1
Th Th3 1 0.00000000 0.66180800 0.67268000 1
Th Th4 1 0.00000000 0.33213100 0.32855600 1
Th Th5 1 0.50000000 0.83313200 0.33559500 1
O O6 1 0.50000000 0.16692800 0.41311100 1
O O7 1 0.00000000 0.66845500 0.91795900 1
O O8 1 0.50000000 0.48358700 0.75854600 1
O O9 1 0.00000000 0.33791500 0.57603800 1
O O10 1 0.00000000 0.01967700 0.76778700 1
O O11 1 0.50000000 0.82869100 0.58907200 1
O O12 1 0.00000000 0.66604000 0.41759900 1
O O13 1 0.50000000 0.50287500 0.24531600 1
O O14 1 0.00000000 0.31396600 0.06569300 1
O O15 1 0.00000000 0.99691800 0.25483300 1
O O16 1 0.50000000 0.84881900 0.07818500 1
| # generated using pymatgen
data_Ce3Th3O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87375200
_cell_length_b 3.93259500
_cell_length_c 9.67567379
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.04352992
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Th3O11
_chemical_formula_sum 'Ce3 Th3 O11'
_cell_volume 261.54966877
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83025200 0.50000000 0.65586500 1.0
Ce Ce1 1 0.48452700 0.50000000 0.00021100 1.0
Ce Ce2 1 0.01283100 0.00000000 0.00628800 1.0
Th Th3 1 0.33819200 0.00000000 0.67268000 1.0
Th Th4 1 0.66786900 0.00000000 0.32855600 1.0
Th Th5 1 0.16686800 0.50000000 0.33559500 1.0
O O6 1 0.83307200 0.50000000 0.41311100 1.0
O O7 1 0.33154500 0.00000000 0.91795900 1.0
O O8 1 0.51641300 0.50000000 0.75854600 1.0
O O9 1 0.66208500 0.00000000 0.57603800 1.0
O O10 1 0.98032300 0.00000000 0.76778700 1.0
O O11 1 0.17130900 0.50000000 0.58907200 1.0
O O12 1 0.33396000 0.00000000 0.41759900 1.0
O O13 1 0.49712500 0.50000000 0.24531600 1.0
O O14 1 0.68603400 0.00000000 0.06569300 1.0
O O15 1 0.00308200 0.00000000 0.25483300 1.0
O O16 1 0.15118100 0.50000000 0.07818500 1.0
| [
[
1.9662975,
1.1668053177526858,
6.346822259619395
],
[
1.9662974999999998,
3.543232542109068,
0.00473350469258461
],
[
-4.154952837936684e-16,
6.785552929758235,
0.0659958966645652
],
[
-2.785522061338232e-16,
4.549102750732081,
6.512088382989063
],
[... | [
[
3.932595,
0,
2.408019939546443e-16
],
[
-4.208957977749184e-16,
6.873750016216307,
0.00522226677807468
],
[
0,
0,
9.67567379
]
] | [
58,
58,
58,
90,
90,
90,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.120765 | 0 | 0.074685 | 6 | 6 | [
"Ce",
"O",
"Th"
] |
mp-1215224 | mp-1215224 | ZrNbFe4 | # generated using pymatgen
data_ZrNbFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91217606
_cell_length_b 4.91217606
_cell_length_c 4.91217606
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNbFe4
_chemical_formula_sum 'Zr1 Nb1 Fe4'
_cell_volume 83.81210991
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Fe Fe2 1 0.62467200 0.62467200 0.12598400 1
Fe Fe3 1 0.62467200 0.12598400 0.62467200 1
Fe Fe4 1 0.12598400 0.62467200 0.62467200 1
Fe Fe5 1 0.62467200 0.62467200 0.62467200 1
| # generated using pymatgen
data_ZrNbFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94686600
_cell_length_b 6.94686600
_cell_length_c 6.94686600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNbFe4
_chemical_formula_sum 'Zr4 Nb4 Fe16'
_cell_volume 335.24844035
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr2 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb4 1 0.75000000 0.25000000 0.25000000 1.0
Nb Nb5 1 0.75000000 0.75000000 0.75000000 1.0
Nb Nb6 1 0.25000000 0.25000000 0.75000000 1.0
Nb Nb7 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe8 1 0.62467200 0.12467200 0.87532800 1.0
Fe Fe9 1 0.87532800 0.87532800 0.37532800 1.0
Fe Fe10 1 0.87532800 0.12467200 0.62467200 1.0
Fe Fe11 1 0.62467200 0.87532800 0.12467200 1.0
Fe Fe12 1 0.62467200 0.62467200 0.37532800 1.0
Fe Fe13 1 0.87532800 0.37532800 0.87532800 1.0
Fe Fe14 1 0.87532800 0.62467200 0.12467200 1.0
Fe Fe15 1 0.62467200 0.37532800 0.62467200 1.0
Fe Fe16 1 0.12467200 0.12467200 0.37532800 1.0
Fe Fe17 1 0.37532800 0.87532800 0.87532800 1.0
Fe Fe18 1 0.37532800 0.12467200 0.12467200 1.0
Fe Fe19 1 0.12467200 0.87532800 0.62467200 1.0
Fe Fe20 1 0.12467200 0.62467200 0.87532800 1.0
Fe Fe21 1 0.37532800 0.37532800 0.37532800 1.0
Fe Fe22 1 0.37532800 0.62467200 0.62467200 1.0
Fe Fe23 1 0.12467200 0.37532800 0.12467200 1.0
| [
[
0,
0,
0
],
[
4.254069255821752,
3.0080812184287726,
7.3682640899999985
],
[
2.836046170547834,
3.5054814856083225,
4.912176059999999
],
[
2.128895074198755,
1.50535614340058,
3.6873544324953604
],
[
2.128895074198755,
1.50535614340058,
6.... | [
[
4.2540692558217525,
0,
2.456088029999999
],
[
1.4180230852739166,
4.010774957905029,
2.456088029999999
],
[
0,
0,
4.912176059999999
]
] | [
40,
41,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.187776 | 0 | 0.019848 | 216 | 216 | [
"Fe",
"Nb",
"Zr"
] |
mp-1189501 | mp-1189501 | La7Pt3 | # generated using pymatgen
data_La7Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35683010
_cell_length_b 10.35683010
_cell_length_c 6.62291900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000065
_symmetry_Int_Tables_number 1
_chemical_formula_structural La7Pt3
_chemical_formula_sum 'La14 Pt6'
_cell_volume 615.22471855
_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 0.66666700 0.33333300 0.53827400 1
La La1 1 0.33333300 0.66666700 0.03827400 1
La La2 1 0.87415700 0.74831400 0.74983300 1
La La3 1 0.25168600 0.12584300 0.74983300 1
La La4 1 0.87415700 0.12584300 0.74983300 1
La La5 1 0.12584300 0.25168600 0.24983300 1
La La6 1 0.74831400 0.87415700 0.24983300 1
La La7 1 0.12584300 0.87415700 0.24983300 1
La La8 1 0.46173400 0.92346800 0.56281500 1
La La9 1 0.07653200 0.53826600 0.56281500 1
La La10 1 0.46173400 0.53826600 0.56281500 1
La La11 1 0.53826600 0.07653200 0.06281500 1
La La12 1 0.92346800 0.46173400 0.06281500 1
La La13 1 0.53826600 0.46173400 0.06281500 1
Pt Pt14 1 0.18827700 0.37655500 0.81034800 1
Pt Pt15 1 0.62344500 0.81172300 0.81034800 1
Pt Pt16 1 0.18827700 0.81172300 0.81034800 1
Pt Pt17 1 0.81172300 0.62344500 0.31034800 1
Pt Pt18 1 0.37655500 0.18827700 0.31034800 1
Pt Pt19 1 0.81172300 0.18827700 0.31034800 1
| # generated using pymatgen
data_La7Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35683010
_cell_length_b 10.35683010
_cell_length_c 6.62291900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La7Pt3
_chemical_formula_sum 'La14 Pt6'
_cell_volume 615.22472238
_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 0.66666667 0.33333333 0.53827400 1.0
La La1 1 0.33333333 0.66666667 0.03827400 1.0
La La2 1 0.87415650 0.74831300 0.74983300 1.0
La La3 1 0.25168700 0.12584350 0.74983300 1.0
La La4 1 0.87415650 0.12584350 0.74983300 1.0
La La5 1 0.12584350 0.25168700 0.24983300 1.0
La La6 1 0.74831300 0.87415650 0.24983300 1.0
La La7 1 0.12584350 0.87415650 0.24983300 1.0
La La8 1 0.46173350 0.92346700 0.56281500 1.0
La La9 1 0.07653300 0.53826650 0.56281500 1.0
La La10 1 0.46173350 0.53826650 0.56281500 1.0
La La11 1 0.53826650 0.07653300 0.06281500 1.0
La La12 1 0.92346700 0.46173350 0.06281500 1.0
La La13 1 0.53826650 0.46173350 0.06281500 1.0
Pt Pt14 1 0.18827700 0.37655400 0.81034800 1.0
Pt Pt15 1 0.62344600 0.81172300 0.81034800 1.0
Pt Pt16 1 0.18827700 0.81172300 0.81034800 1.0
Pt Pt17 1 0.81172300 0.62344600 0.31034800 1.0
Pt Pt18 1 0.37655400 0.18827700 0.31034800 1.0
Pt Pt19 1 0.81172300 0.18827700 0.31034800 1.0
| [
[
3.057973898194001,
2.9897593035106906,
5.178415083917743
],
[
6.369433398194002,
5.979518607021381,
6.78354844452809e-8
],
[
1.6568357774730005,
1.1287208400950877,
8.401828257393483
],
[
1.6568357774730034,
6.711836230341896,
5.178415126143364
],
[
... | [
[
6.622919,
0,
4.0553682771810945e-16
],
[
3.433949666024e-15,
8.969277910532071,
-5.178414948246773
],
[
0,
0,
10.3568301
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.779595 | 0 | 0 | 186 | 186 | [
"La",
"Pt"
] |
mp-558134 | mp-558134 | TlF | # generated using pymatgen
data_TlF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85065828
_cell_length_b 3.85065828
_cell_length_c 6.31616000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.61790253
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlF
_chemical_formula_sum 'Tl2 F2'
_cell_volume 93.64785351
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.47017900 0.02982100 0.74647500 1
Tl Tl1 1 0.97017900 0.52982100 0.25352500 1
F F2 1 0.44782100 0.05217900 0.35255600 1
F F3 1 0.94782100 0.55217900 0.64744400 1
| # generated using pymatgen
data_TlF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41620999
_cell_length_b 5.47493800
_cell_length_c 6.31616000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlF
_chemical_formula_sum 'Tl4 F4'
_cell_volume 187.29570667
_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 0.25000000 0.22017900 0.25352500 1.0
Tl Tl1 1 0.75000000 0.22017900 0.74647500 1.0
Tl Tl2 1 0.75000000 0.72017900 0.25352500 1.0
Tl Tl3 1 0.25000000 0.72017900 0.74647500 1.0
F F4 1 0.25000000 0.19782100 0.64744400 1.0
F F5 1 0.75000000 0.19782100 0.35255600 1.0
F F6 1 0.75000000 0.69782100 0.64744400 1.0
F F7 1 0.25000000 0.69782100 0.35255600 1.0
| [
[
0.09530565645782092,
1.8103933763270832,
1.601304464
],
[
1.9998716146589115,
3.73561055566419,
4.714855536
],
[
0.18232712071938098,
1.724305364935845,
4.08935989504
],
[
2.0868930789204714,
3.649522544272952,
2.22680010496
]
] | [
[
3.8506582800000007,
0,
2.357848168606127e-16
],
[
-0.04152636359781934,
3.850434358674214,
2.3578481686061263e-16
],
[
0,
0,
6.31616
]
] | [
81,
81,
9,
9
] | [
1,
1,
1
] | -1.960743 | 3.0179 | 0.006065 | 39 | 39 | [
"F",
"Tl"
] |
mp-14017 | mp-14017 | K3Sb | # generated using pymatgen
data_K3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12772703
_cell_length_b 6.12772703
_cell_length_c 10.87737500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998957
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Sb
_chemical_formula_sum 'K6 Sb2'
_cell_volume 353.71510026
_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 0.33333300 0.66666700 0.91905500 1
K K1 1 0.66666700 0.33333300 0.41905500 1
K K2 1 0.00000000 0.00000000 0.25000000 1
K K3 1 0.00000000 0.00000000 0.75000000 1
K K4 1 0.33333300 0.66666700 0.58094500 1
K K5 1 0.66666700 0.33333300 0.08094500 1
Sb Sb6 1 0.66666700 0.33333300 0.75000000 1
Sb Sb7 1 0.33333300 0.66666700 0.25000000 1
| # generated using pymatgen
data_K3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12772703
_cell_length_b 6.12772703
_cell_length_c 10.87737500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Sb
_chemical_formula_sum 'K6 Sb2'
_cell_volume 353.71506262
_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 0.33333333 0.66666667 0.91905500 1.0
K K1 1 0.66666667 0.33333333 0.41905500 1.0
K K2 1 0.00000000 0.00000000 0.25000000 1.0
K K3 1 0.00000000 0.00000000 0.75000000 1.0
K K4 1 0.33333333 0.66666667 0.58094500 1.0
K K5 1 0.66666667 0.33333333 0.08094500 1.0
Sb Sb6 1 0.66666667 0.33333333 0.75000000 1.0
Sb Sb7 1 0.33333333 0.66666667 0.25000000 1.0
| [
[
3.0638639980162163,
1.768922332188999,
0.8804691193750018
],
[
-1.1149499100279712e-15,
3.5378446643779986,
6.3191566193750015
],
[
0,
0,
8.15803125
],
[
0,
0,
2.71934375
],
[
3.0638639980162163,
1.768922332188999,
4.558218380625001
],
... | [
[
6.127727996032433,
0,
1.7358440657864126e-15
],
[
-3.063863998016218,
5.3067669965669975,
3.752150646669109e-16
],
[
0,
0,
10.877375
]
] | [
19,
19,
19,
19,
19,
19,
51,
51
] | [
1,
1,
1
] | -0.451131 | 0.3895 | 0 | 194 | 194 | [
"K",
"Sb"
] |
mp-1704 | mp-1704 | Tb2Tl | # generated using pymatgen
data_Tb2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43786815
_cell_length_b 5.43786815
_cell_length_c 6.76374800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000179
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Tl
_chemical_formula_sum 'Tb4 Tl2'
_cell_volume 173.21096781
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Tb Tb1 1 0.00000000 0.00000000 0.50000000 1
Tb Tb2 1 0.33333300 0.66666700 0.75000000 1
Tb Tb3 1 0.66666700 0.33333300 0.25000000 1
Tl Tl4 1 0.33333300 0.66666700 0.25000000 1
Tl Tl5 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_Tb2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43786815
_cell_length_b 5.43786815
_cell_length_c 6.76374800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Tl
_chemical_formula_sum 'Tb4 Tl2'
_cell_volume 173.21097112
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb2 1 0.33333333 0.66666667 0.75000000 1.0
Tb Tb3 1 0.66666667 0.33333333 0.25000000 1.0
Tl Tl4 1 0.33333333 0.66666667 0.25000000 1.0
Tl Tl5 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
0,
0,
0
],
[
0,
0,
3.381874
],
[
2.718934001436953,
1.569777334267311,
1.690937000000002
],
[
-2.75256410363778e-16,
3.1395546685346223,
5.072811000000001
],
[
2.718934001436953,
1.569777334267311,
5.072811000000001
],
[
-2.752564... | [
[
5.437868002873906,
0,
1.5404226345278727e-15
],
[
-2.7189340014369527,
4.709332002801933,
3.3297339120414193e-16
],
[
0,
0,
6.763748
]
] | [
65,
65,
65,
65,
81,
81
] | [
1,
1,
1
] | -0.263296 | 0 | 0.011716 | 194 | 194 | [
"Tb",
"Tl"
] |
mp-554822 | mp-554822 | CsSb(PO4)2 | # generated using pymatgen
data_CsSb(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91435451
_cell_length_b 4.91435451
_cell_length_c 9.38708300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000691
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSb(PO4)2
_chemical_formula_sum 'Cs1 Sb1 P2 O8'
_cell_volume 196.33341669
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sb Sb1 1 0.00000000 0.00000000 0.50000000 1
P P2 1 0.33333300 0.66666700 0.68757800 1
P P3 1 0.66666700 0.33333300 0.31242200 1
O O4 1 0.66666700 0.33333300 0.15346000 1
O O5 1 0.64993700 0.94385200 0.62647200 1
O O6 1 0.29391600 0.35006300 0.62647200 1
O O7 1 0.33333300 0.66666700 0.84654000 1
O O8 1 0.70608400 0.64993700 0.37352800 1
O O9 1 0.35006300 0.05614800 0.37352800 1
O O10 1 0.94385200 0.29391600 0.37352800 1
O O11 1 0.05614800 0.70608400 0.62647200 1
| # generated using pymatgen
data_CsSb(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91435451
_cell_length_b 4.91435451
_cell_length_c 9.38708300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSb(PO4)2
_chemical_formula_sum 'Cs1 Sb1 P2 O8'
_cell_volume 196.33343009
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sb Sb1 1 0.00000000 0.00000000 0.50000000 1.0
P P2 1 0.33333333 0.66666667 0.68757800 1.0
P P3 1 0.66666667 0.33333333 0.31242200 1.0
O O4 1 0.66666667 0.33333333 0.15346000 1.0
O O5 1 0.64993700 0.94385200 0.62647200 1.0
O O6 1 0.29391500 0.35006300 0.62647200 1.0
O O7 1 0.33333333 0.66666667 0.84654000 1.0
O O8 1 0.70608500 0.64993700 0.37352800 1.0
O O9 1 0.35006300 0.05614800 0.37352800 1.0
O O10 1 0.94385200 0.29391500 0.37352800 1.0
O O11 1 0.05614800 0.70608500 0.62647200 1.0
| [
[
0,
0,
0
],
[
0,
0,
4.6935415
],
[
2.4571769983610685,
1.4186519990110578,
2.932731245026001
],
[
5.350230258220556e-16,
2.8373039980221155,
6.4543517549740015
],
[
5.350230258220556e-16,
2.8373039980221155,
7.94654124282
],
[
0.99... | [
[
4.914353996722136,
0,
1.3921231862620536e-15
],
[
-2.4571769983610676,
4.2559559970331735,
3.0091742602734296e-16
],
[
0,
0,
9.387083
]
] | [
55,
51,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.470598 | 2.9848 | 0 | 147 | 147 | [
"Cs",
"Sb",
"P",
"O"
] |
mp-867121 | mp-867121 | LiY2Pt | # generated using pymatgen
data_LiY2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99491604
_cell_length_b 4.99491604
_cell_length_c 4.99491604
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiY2Pt
_chemical_formula_sum 'Li1 Y2 Pt1'
_cell_volume 88.11900376
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Y Y2 1 0.75000000 0.75000000 0.75000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_LiY2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06387801
_cell_length_b 7.06387801
_cell_length_c 7.06387801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiY2Pt
_chemical_formula_sum 'Li4 Y8 Pt4'
_cell_volume 352.47601602
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Y Y4 1 0.75000000 0.25000000 0.75000000 1.0
Y Y5 1 0.75000000 0.25000000 0.25000000 1.0
Y Y6 1 0.75000000 0.75000000 0.25000000 1.0
Y Y7 1 0.75000000 0.75000000 0.75000000 1.0
Y Y8 1 0.25000000 0.25000000 0.25000000 1.0
Y Y9 1 0.25000000 0.25000000 0.75000000 1.0
Y Y10 1 0.25000000 0.75000000 0.75000000 1.0
Y Y11 1 0.25000000 0.75000000 0.25000000 1.0
Pt Pt12 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.883816120273578,
2.0391659343405286,
4.994916039999999
],
[
4.3257241804103685,
3.0587489015107927,
7.492374059999999
],
[
1.4419080601367895,
1.0195829671702639,
2.4974580199999994
],
[
0,
0,
0
]
] | [
[
4.325724180410369,
0,
2.4974580199999994
],
[
1.441908060136789,
4.078331868681057,
2.4974580199999994
],
[
0,
0,
4.99491604
]
] | [
3,
39,
39,
78
] | [
1,
1,
1
] | -0.661154 | 0 | 0.033942 | 225 | 225 | [
"Li",
"Y",
"Pt"
] |
mp-1225288 | mp-1225288 | Dy2Al3Cu | # generated using pymatgen
data_Dy2Al3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43067819
_cell_length_b 5.43067819
_cell_length_c 5.43067771
_cell_angle_alpha 61.45142939
_cell_angle_beta 61.45142939
_cell_angle_gamma 61.45143561
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Al3Cu
_chemical_formula_sum 'Dy2 Al3 Cu1'
_cell_volume 116.94345454
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62350500 0.62350500 0.62350500 1
Dy Dy1 1 0.37649500 0.37649500 0.37649500 1
Al Al2 1 0.00000000 0.50000000 0.00000000 1
Al Al3 1 0.50000000 0.00000000 0.00000000 1
Al Al4 1 0.00000000 0.00000000 0.50000000 1
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Dy2Al3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54937962
_cell_length_b 5.54937962
_cell_length_c 13.15460134
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Al3Cu
_chemical_formula_sum 'Dy6 Al9 Cu3'
_cell_volume 350.83037928
_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
Dy Dy0 1 0.33333333 0.66666667 0.29017167 1.0
Dy Dy1 1 0.33333333 0.66666667 0.04316167 1.0
Dy Dy2 1 0.00000000 0.00000000 0.62350500 1.0
Dy Dy3 1 0.00000000 0.00000000 0.37649500 1.0
Dy Dy4 1 0.66666667 0.33333333 0.95683833 1.0
Dy Dy5 1 0.66666667 0.33333333 0.70982833 1.0
Al Al6 1 0.83333333 0.16666667 0.16666667 1.0
Al Al7 1 0.33333333 0.16666667 0.16666667 1.0
Al Al8 1 0.16666667 0.33333333 0.83333333 1.0
Al Al9 1 0.50000000 0.50000000 0.50000000 1.0
Al Al10 1 0.00000000 0.50000000 0.50000000 1.0
Al Al11 1 0.83333333 0.66666667 0.16666667 1.0
Al Al12 1 0.16666667 0.83333333 0.83333333 1.0
Al Al13 1 0.66666667 0.83333333 0.83333333 1.0
Al Al14 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu15 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu16 1 0.66666667 0.33333333 0.33333333 1.0
Cu Cu17 1 0.33333333 0.66666667 0.66666667 1.0
| [
[
2.37679420414922,
1.6995291758412205,
3.9988884719567324
],
[
3.936156045254411,
2.8145524875041636,
6.6224703029452785
],
[
3.927762986107591,
4.514081663345384,
9.323688508676508
],
[
0.7712878614057757,
2.257040831672692,
6.728347976225503
],
[
... | [
[
4.77037452659208,
0,
2.5953405324510053
],
[
1.5425757228115513,
4.514081663345384,
2.5953405324510053
],
[
0,
0,
5.43067771
]
] | [
66,
66,
13,
13,
13,
29
] | [
1,
1,
1
] | -0.466199 | 0 | 0.018673 | 166 | 166 | [
"Al",
"Cu",
"Dy"
] |
mp-1071698 | mp-1071698 | EuAu2 | # generated using pymatgen
data_EuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09820307
_cell_length_b 6.09820307
_cell_length_c 6.09820307
_cell_angle_alpha 133.09855730
_cell_angle_beta 104.91870827
_cell_angle_gamma 93.39942127
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuAu2
_chemical_formula_sum 'Eu2 Au4'
_cell_volume 150.85684932
_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 0.21039300 0.46039300 0.75000000 1
Eu Eu1 1 0.78960700 0.53960700 0.25000000 1
Au Au2 1 0.38538400 0.83690300 0.54848100 1
Au Au3 1 0.61461600 0.16309700 0.45151900 1
Au Au4 1 0.21157800 0.16309700 0.04848100 1
Au Au5 1 0.78842200 0.83690300 0.95151900 1
| # generated using pymatgen
data_EuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85368400
_cell_length_b 7.43156400
_cell_length_c 8.36456400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuAu2
_chemical_formula_sum 'Eu4 Au8'
_cell_volume 301.71369851
_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 0.50000000 0.25000000 0.03960700 1.0
Eu Eu1 1 0.50000000 0.75000000 0.96039300 1.0
Eu Eu2 1 0.00000000 0.75000000 0.53960700 1.0
Eu Eu3 1 0.00000000 0.25000000 0.46039300 1.0
Au Au4 1 0.00000000 0.54848100 0.16309700 1.0
Au Au5 1 0.00000000 0.45151900 0.83690300 1.0
Au Au6 1 0.50000000 0.54848100 0.33690300 1.0
Au Au7 1 0.50000000 0.45151900 0.66309700 1.0
Au Au8 1 0.50000000 0.04848100 0.66309700 1.0
Au Au9 1 0.50000000 0.95151900 0.33690300 1.0
Au Au10 1 0.00000000 0.04848100 0.83690300 1.0
Au Au11 1 0.00000000 0.95151900 0.16309700 1.0
| [
[
2.6189055135017782,
1.608943148355218,
6.159141425264215
],
[
3.7981788737119855,
3.9466654811158173,
3.4406067519234953
],
[
5.1243010726926554,
3.95324887734174,
6.481750024180239
],
[
1.2927833145211096,
1.602359752129295,
3.117998153007471
],
[
... | [
[
4.452782753703243,
0,
1.9315729643286077
],
[
1.964301633510521,
5.555608629471035,
1.5699721436039251
],
[
0,
0,
6.0982030692551765
]
] | [
63,
63,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.742414 | 0 | 0 | 74 | 74 | [
"Au",
"Eu"
] |
mp-1184514 | mp-1184514 | Gd2CdIn | # generated using pymatgen
data_Gd2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32595232
_cell_length_b 5.32595232
_cell_length_c 5.32595232
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2CdIn
_chemical_formula_sum 'Gd2 Cd1 In1'
_cell_volume 106.82596484
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.25000000 0.25000000 0.25000000 1
Gd Gd1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Gd2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53203400
_cell_length_b 7.53203400
_cell_length_c 7.53203400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2CdIn
_chemical_formula_sum 'Gd8 Cd4 In4'
_cell_volume 427.30385995
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.75000000 0.25000000 0.75000000 1.0
Gd Gd1 1 0.75000000 0.25000000 0.25000000 1.0
Gd Gd2 1 0.75000000 0.75000000 0.25000000 1.0
Gd Gd3 1 0.75000000 0.75000000 0.75000000 1.0
Gd Gd4 1 0.25000000 0.25000000 0.25000000 1.0
Gd Gd5 1 0.25000000 0.25000000 0.75000000 1.0
Gd Gd6 1 0.25000000 0.75000000 0.75000000 1.0
Gd Gd7 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 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
| [
[
4.612410008464668,
3.2614663945980675,
7.98892848
],
[
1.5374700028215562,
1.0871554648660229,
2.6629761600000004
],
[
3.074940005643112,
2.174310929732045,
5.325952319999999
],
[
0,
0,
0
]
] | [
[
4.612410008464668,
0,
2.6629761600000004
],
[
1.537470002821556,
4.34862185946409,
2.6629761600000004
],
[
0,
0,
5.325952319999999
]
] | [
64,
64,
48,
49
] | [
1,
1,
1
] | -0.437214 | 0 | 0 | 225 | 225 | [
"Cd",
"Gd",
"In"
] |
mp-11831 | mp-11831 | YbZnSn | # generated using pymatgen
data_YbZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66192347
_cell_length_b 4.66192347
_cell_length_c 7.45599500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999245
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZnSn
_chemical_formula_sum 'Yb2 Zn2 Sn2'
_cell_volume 140.33517877
_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 0.00000000 0.00000000 0.25183100 1
Yb Yb1 1 0.00000000 0.00000000 0.75183100 1
Zn Zn2 1 0.66666700 0.33333300 0.56610600 1
Zn Zn3 1 0.33333300 0.66666700 0.06610600 1
Sn Sn4 1 0.66666700 0.33333300 0.97176300 1
Sn Sn5 1 0.33333300 0.66666700 0.47176300 1
| # generated using pymatgen
data_YbZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66192347
_cell_length_b 4.66192347
_cell_length_c 7.45599500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZnSn
_chemical_formula_sum 'Yb2 Zn2 Sn2'
_cell_volume 140.33516822
_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 0.00000000 0.00000000 0.25183100 1.0
Yb Yb1 1 0.00000000 0.00000000 0.75183100 1.0
Zn Zn2 1 0.66666667 0.33333333 0.56610600 1.0
Zn Zn3 1 0.33333333 0.66666667 0.06610600 1.0
Sn Sn4 1 0.66666667 0.33333333 0.97176300 1.0
Sn Sn5 1 0.33333333 0.66666667 0.47176300 1.0
| [
[
0,
0,
5.578344323154999
],
[
0,
0,
1.8503468231549998
],
[
-6.166150553862142e-16,
2.691562667960486,
3.2351114945300012
],
[
2.330962001005175,
1.3457813339802427,
6.963108994530001
],
[
-6.166150553862142e-16,
2.691562667960486,
0.21053... | [
[
4.661924002010351,
0,
1.320615588563419e-15
],
[
-2.3309620010051764,
4.0373440019407285,
2.8546048277027106e-16
],
[
0,
0,
7.455995
]
] | [
70,
70,
30,
30,
50,
50
] | [
1,
1,
1
] | -0.578865 | 0 | 0 | 186 | 186 | [
"Sn",
"Yb",
"Zn"
] |
mp-1114421 | mp-1114421 | Rb2LiLuCl6 | # generated using pymatgen
data_Rb2LiLuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33896370
_cell_length_b 7.33896370
_cell_length_c 7.33896370
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiLuCl6
_chemical_formula_sum 'Rb2 Li1 Lu1 Cl6'
_cell_volume 279.50476824
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Lu Lu3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75126600 0.24873400 0.24873400 1
Cl Cl5 1 0.24873400 0.24873400 0.75126600 1
Cl Cl6 1 0.24873400 0.75126600 0.75126600 1
Cl Cl7 1 0.24873400 0.75126600 0.24873400 1
Cl Cl8 1 0.75126600 0.24873400 0.75126600 1
Cl Cl9 1 0.75126600 0.75126600 0.24873400 1
| # generated using pymatgen
data_Rb2LiLuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37886200
_cell_length_b 10.37886200
_cell_length_c 10.37886200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiLuCl6
_chemical_formula_sum 'Rb8 Li4 Lu4 Cl24'
_cell_volume 1118.01907240
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu12 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu13 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu14 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24873400 0.00000000 1.0
Cl Cl17 1 0.74873400 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75126600 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74873400 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25126600 1.0
Cl Cl21 1 0.75126600 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74873400 0.50000000 1.0
Cl Cl23 1 0.74873400 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25126600 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24873400 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75126600 1.0
Cl Cl27 1 0.75126600 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24873400 0.50000000 1.0
Cl Cl29 1 0.24873400 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75126600 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24873400 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75126600 1.0
Cl Cl33 1 0.25126600 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74873400 0.00000000 1.0
Cl Cl35 1 0.24873400 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25126600 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74873400 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25126600 1.0
Cl Cl39 1 0.25126600 0.50000000 0.00000000 1.0
| [
[
2.118576333883946,
1.498059692150673,
3.669481849999998
],
[
6.355729001651838,
4.494179076452019,
11.008445550000001
],
[
4.237152667767893,
2.996119384301346,
7.3389637
],
[
0,
0,
0
],
[
3.172500265548526,
4.50176525073307,
5.4949316469... | [
[
6.355729001651837,
0,
3.669481850000001
],
[
2.118576333883946,
5.992238768602692,
3.6694818500000004
],
[
0,
0,
7.338963699999999
]
] | [
37,
37,
3,
71,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.46646 | 5.2683 | 0 | 225 | 225 | [
"Cl",
"Li",
"Lu",
"Rb"
] |
mp-558645 | mp-558645 | PBr3O | # generated using pymatgen
data_PBr3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50252400
_cell_length_b 10.41646500
_cell_length_c 10.62522200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PBr3O
_chemical_formula_sum 'P4 Br12 O4'
_cell_volume 719.68149441
_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 0.38888400 0.31206400 0.75000000 1
P P1 1 0.61111600 0.68793600 0.25000000 1
P P2 1 0.88888400 0.18793600 0.25000000 1
P P3 1 0.11111600 0.81206400 0.75000000 1
Br Br4 1 0.81102600 0.65290300 0.08651900 1
Br Br5 1 0.89561500 0.97447000 0.75000000 1
Br Br6 1 0.31102600 0.84709700 0.91348100 1
Br Br7 1 0.68897400 0.15290300 0.41348100 1
Br Br8 1 0.18897400 0.34709700 0.91348100 1
Br Br9 1 0.81102600 0.65290300 0.41348100 1
Br Br10 1 0.39561500 0.52553000 0.25000000 1
Br Br11 1 0.68897400 0.15290300 0.08651900 1
Br Br12 1 0.10438500 0.02553000 0.25000000 1
Br Br13 1 0.18897400 0.34709700 0.58651900 1
Br Br14 1 0.31102600 0.84709700 0.58651900 1
Br Br15 1 0.60438500 0.47447000 0.75000000 1
O O16 1 0.50922500 0.81472100 0.25000000 1
O O17 1 0.99077500 0.31472100 0.25000000 1
O O18 1 0.49077500 0.18527900 0.75000000 1
O O19 1 0.00922500 0.68527900 0.75000000 1
| # generated using pymatgen
data_PBr3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50252400
_cell_length_b 10.41646500
_cell_length_c 10.62522200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PBr3O
_chemical_formula_sum 'P4 Br12 O4'
_cell_volume 719.68149441
_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 0.38888400 0.31206400 0.75000000 1.0
P P1 1 0.61111600 0.68793600 0.25000000 1.0
P P2 1 0.88888400 0.18793600 0.25000000 1.0
P P3 1 0.11111600 0.81206400 0.75000000 1.0
Br Br4 1 0.81102600 0.65290300 0.08651900 1.0
Br Br5 1 0.89561500 0.97447000 0.75000000 1.0
Br Br6 1 0.31102600 0.84709700 0.91348100 1.0
Br Br7 1 0.68897400 0.15290300 0.41348100 1.0
Br Br8 1 0.18897400 0.34709700 0.91348100 1.0
Br Br9 1 0.81102600 0.65290300 0.41348100 1.0
Br Br10 1 0.39561500 0.52553000 0.25000000 1.0
Br Br11 1 0.68897400 0.15290300 0.08651900 1.0
Br Br12 1 0.10438500 0.02553000 0.25000000 1.0
Br Br13 1 0.18897400 0.34709700 0.58651900 1.0
Br Br14 1 0.31102600 0.84709700 0.58651900 1.0
Br Br15 1 0.60438500 0.47447000 0.75000000 1.0
O O16 1 0.50922500 0.81472100 0.25000000 1.0
O O17 1 0.99077500 0.31472100 0.25000000 1.0
O O18 1 0.49077500 0.18527900 0.75000000 1.0
O O19 1 0.00922500 0.68527900 0.75000000 1.0
| [
[
2.528727543216,
3.2506037337600002,
7.968916500000001
],
[
3.9737964567839996,
7.16586126624,
2.656305500000001
],
[
5.779989543216,
1.95762876624,
2.6563055000000007
],
[
0.7225344567839995,
8.458836233760001,
7.9689165000000015
],
[
5.273716029... | [
[
6.502524,
0,
3.981647601489422e-16
],
[
-6.378245260340218e-16,
10.416465,
6.378245260340218e-16
],
[
0,
0,
10.625222
]
] | [
15,
15,
15,
15,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.255422 | 3.3311 | 0 | 62 | 62 | [
"P",
"Br",
"O"
] |
mp-674328 | mp-674328 | Zn(InS2)2 | # generated using pymatgen
data_Zn(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96537400
_cell_length_b 6.74207300
_cell_length_c 12.78693305
_cell_angle_alpha 80.57998893
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(InS2)2
_chemical_formula_sum 'Zn2 In4 S8'
_cell_volume 337.24670502
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.76268700 0.69820900 1
Zn Zn1 1 0.00000000 0.23731300 0.30179100 1
In In2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.27729600 0.68649100 1
In In4 1 0.50000000 0.50000000 0.00000000 1
In In5 1 0.50000000 0.72270400 0.31350900 1
S S6 1 0.00000000 0.89078700 0.37634700 1
S S7 1 0.50000000 0.35764900 0.36985800 1
S S8 1 0.50000000 0.20108600 0.89010900 1
S S9 1 0.00000000 0.29692800 0.11022200 1
S S10 1 0.00000000 0.70307200 0.88977800 1
S S11 1 0.50000000 0.79891400 0.10989100 1
S S12 1 0.50000000 0.64235100 0.63014200 1
S S13 1 0.00000000 0.10921300 0.62365300 1
| # generated using pymatgen
data_Zn(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74207300
_cell_length_b 3.96537400
_cell_length_c 12.78693305
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.42001107
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(InS2)2
_chemical_formula_sum 'Zn2 In4 S8'
_cell_volume 337.24670513
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.76268700 0.00000000 0.30179100 1.0
Zn Zn1 1 0.23731300 0.00000000 0.69820900 1.0
In In2 1 0.00000000 0.00000000 0.00000000 1.0
In In3 1 0.27729600 0.50000000 0.31350900 1.0
In In4 1 0.50000000 0.50000000 0.00000000 1.0
In In5 1 0.72270400 0.50000000 0.68649100 1.0
S S6 1 0.89078700 0.00000000 0.62365300 1.0
S S7 1 0.35764900 0.50000000 0.63014200 1.0
S S8 1 0.20108600 0.50000000 0.10989100 1.0
S S9 1 0.29692800 0.00000000 0.88977800 1.0
S S10 1 0.70307200 0.00000000 0.11022200 1.0
S S11 1 0.79891400 0.50000000 0.89010900 1.0
S S12 1 0.64235100 0.50000000 0.36985800 1.0
S S13 1 0.10921300 0.00000000 0.37634700 1.0
| [
[
-9.664948737970064e-17,
1.5784059117615266,
8.666081919920089
],
[
-3.106163909316463e-16,
5.07275062733042,
3.0173725259269135
],
[
0,
0,
0
],
[
1.9826869999999999,
4.806817435427907,
7.980626055291763
],
[
1.9826869999999999,
3.325578269545... | [
[
3.965374,
0,
2.4280912882610684e-16
],
[
-4.0726587831134705e-16,
6.651156539091947,
-1.1034786041529971
],
[
0,
0,
12.78693305
]
] | [
30,
30,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.908283 | 1.3922 | 0 | 10 | 10 | [
"In",
"S",
"Zn"
] |
mp-862800 | mp-862800 | PrI3 | # generated using pymatgen
data_PrI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.17099436
_cell_length_b 11.17099436
_cell_length_c 4.15129000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000211
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrI3
_chemical_formula_sum 'Pr2 I6'
_cell_volume 448.63934771
_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
I I2 1 0.21015000 0.42029900 0.25000000 1
I I3 1 0.57970100 0.78985000 0.25000000 1
I I4 1 0.21015000 0.78985000 0.25000000 1
I I5 1 0.78985000 0.57970100 0.75000000 1
I I6 1 0.42029900 0.21015000 0.75000000 1
I I7 1 0.78985000 0.21015000 0.75000000 1
| # generated using pymatgen
data_PrI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.17099436
_cell_length_b 11.17099436
_cell_length_c 4.15129000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrI3
_chemical_formula_sum 'Pr2 I6'
_cell_volume 448.63935759
_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
I I2 1 0.21014950 0.42029900 0.25000000 1.0
I I3 1 0.57970100 0.78985050 0.25000000 1.0
I I4 1 0.21014950 0.78985050 0.25000000 1.0
I I5 1 0.78985050 0.57970100 0.75000000 1.0
I I6 1 0.42029900 0.21014950 0.75000000 1.0
I I7 1 0.78985050 0.21014950 0.75000000 1.0
| [
[
1.0378225000000025,
6.449576463732443,
2.3751498803507431e-7
],
[
3.113467500000002,
3.224788231866223,
5.585497298757494
],
[
3.1134675000000036,
7.641296954818605,
-2.064131372461539
],
[
3.1134675000000023,
4.066125807195423,
-0.000005435756211839206
... | [
[
4.15129,
0,
2.541932005416208e-16
],
[
3.703896985557299e-15,
9.674364695598664,
-5.585496823727516
],
[
0,
0,
11.17099436
]
] | [
59,
59,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.693367 | 1.9553 | 0 | 194 | 194 | [
"Pr",
"I"
] |
mp-1113805 | mp-1113805 | Rb2AgBiBr6 | # generated using pymatgen
data_Rb2AgBiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07236637
_cell_length_b 8.07236637
_cell_length_c 8.07236637
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AgBiBr6
_chemical_formula_sum 'Rb2 Ag1 Bi1 Br6'
_cell_volume 371.95259704
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.74843300 0.25156700 0.25156700 1
Br Br5 1 0.25156700 0.25156700 0.74843300 1
Br Br6 1 0.25156700 0.74843300 0.74843300 1
Br Br7 1 0.25156700 0.74843300 0.25156700 1
Br Br8 1 0.74843300 0.25156700 0.74843300 1
Br Br9 1 0.74843300 0.74843300 0.25156700 1
| # generated using pymatgen
data_Rb2AgBiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.41605000
_cell_length_b 11.41605000
_cell_length_c 11.41605000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AgBiBr6
_chemical_formula_sum 'Rb8 Ag4 Bi4 Br24'
_cell_volume 1487.81038849
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
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
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.25156700 0.00000000 1.0
Br Br17 1 0.75156700 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.74843300 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.75156700 1.0
Br Br20 1 0.00000000 0.50000000 0.24843300 1.0
Br Br21 1 0.74843300 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.75156700 0.50000000 1.0
Br Br23 1 0.75156700 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.24843300 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.25156700 1.0
Br Br26 1 0.00000000 0.00000000 0.74843300 1.0
Br Br27 1 0.74843300 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.25156700 0.50000000 1.0
Br Br29 1 0.25156700 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.74843300 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.25156700 1.0
Br Br32 1 0.50000000 0.50000000 0.74843300 1.0
Br Br33 1 0.24843300 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.75156700 0.00000000 1.0
Br Br35 1 0.25156700 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.24843300 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.75156700 1.0
Br Br38 1 0.50000000 0.00000000 0.24843300 1.0
Br Br39 1 0.24843300 0.50000000 0.00000000 1.0
| [
[
2.3302914483583907,
1.64776488527524,
4.036183184999998
],
[
6.990874345075171,
4.943294655825718,
12.108549554999996
],
[
4.660582896716781,
3.295529770550478,
8.072366369999996
],
[
0,
0,
0
],
[
3.5027403059367392,
4.932966465524813,
6.... | [
[
6.990874345075173,
0,
4.036183184999999
],
[
2.330291448358389,
6.591059541100957,
4.036183185
],
[
0,
0,
8.072366369999997
]
] | [
37,
37,
47,
83,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.414117 | 1.5972 | 0.023973 | 225 | 225 | [
"Ag",
"Bi",
"Br",
"Rb"
] |
mp-778117 | mp-778117 | V3O5F | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51567600
_cell_length_b 5.52144976
_cell_length_c 7.26034888
_cell_angle_alpha 70.89633226
_cell_angle_beta 71.01897333
_cell_angle_gamma 73.85538789
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V6 O10 F2'
_cell_volume 193.89488686
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.31022100 0.32268100 0.18402600 1
V V1 1 0.66147000 0.66515100 0.32935800 1
V V2 1 0.34621500 0.35649400 0.66378300 1
V V3 1 0.67509400 0.69325900 0.81990700 1
V V4 1 0.99166400 0.99710800 0.48887200 1
V V5 1 0.02414900 0.96627300 0.01542800 1
O O6 1 0.37158800 0.97427300 0.32294100 1
O O7 1 0.02853300 0.63145000 0.67332400 1
O O8 1 0.78324100 0.78247500 0.01931100 1
O O9 1 0.41427600 0.42334300 0.38032500 1
O O10 1 0.90730800 0.89806800 0.29544400 1
O O11 1 0.21989300 0.22448700 0.96386200 1
O O12 1 0.56379000 0.57139900 0.63949100 1
O O13 1 0.31652100 0.68125000 0.00372600 1
O O14 1 0.95953800 0.37203500 0.32958900 1
O O15 1 0.62415800 0.04066900 0.67074300 1
F F16 1 0.10360000 0.09845500 0.69914700 1
F F17 1 0.69874200 0.30113400 0.00072300 1
| # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51567600
_cell_length_b 5.52144976
_cell_length_c 7.26034888
_cell_angle_alpha 70.89633226
_cell_angle_beta 71.01897333
_cell_angle_gamma 73.85538789
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V6 O10 F2'
_cell_volume 193.89488691
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.31022100 0.32268100 0.18402600 1.0
V V1 1 0.66147000 0.66515100 0.32935800 1.0
V V2 1 0.34621500 0.35649400 0.66378300 1.0
V V3 1 0.67509400 0.69325900 0.81990700 1.0
V V4 1 0.99166400 0.99710800 0.48887200 1.0
V V5 1 0.02414900 0.96627300 0.01542800 1.0
O O6 1 0.37158800 0.97427300 0.32294100 1.0
O O7 1 0.02853300 0.63145000 0.67332400 1.0
O O8 1 0.78324100 0.78247500 0.01931100 1.0
O O9 1 0.41427600 0.42334300 0.38032500 1.0
O O10 1 0.90730800 0.89806800 0.29544400 1.0
O O11 1 0.21989300 0.22448700 0.96386200 1.0
O O12 1 0.56379000 0.57139900 0.63949100 1.0
O O13 1 0.31652100 0.68125000 0.00372600 1.0
O O14 1 0.95953800 0.37203500 0.32958900 1.0
O O15 1 0.62415800 0.04066900 0.67074300 1.0
F F16 1 0.10360000 0.09845500 0.69914700 1.0
F F17 1 0.69874200 0.30113400 0.00072300 1.0
| [
[
1.9413805586230355,
1.6522050877669092,
2.475730942830199
],
[
4.116583059030822,
3.40573466157985,
4.77989396999883
],
[
2.162998947183461,
1.8253358597450005,
6.084609247203443
],
[
4.215808061862821,
3.549654448015841,
8.41668492191058
],
[
6.... | [
[
5.215768479264752,
0,
1.7940013678044544
],
[
1.0020411651663554,
5.1202428645222655,
1.807051179082912
],
[
0,
0,
7.26034888
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.571151 | 0.2318 | 0.035827 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-4533 | mp-4533 | Na2SiO3 | # generated using pymatgen
data_Na2SiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14211211
_cell_length_b 6.14211211
_cell_length_c 4.87626300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.83333986
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2SiO3
_chemical_formula_sum 'Na4 Si2 O6'
_cell_volume 159.58061292
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.17377300 0.50399900 0.49694000 1
Na Na1 1 0.50399900 0.17377300 0.49694000 1
Na Na2 1 0.82622700 0.49600100 0.99694000 1
Na Na3 1 0.49600100 0.82622700 0.99694000 1
Si Si4 1 0.84222400 0.84222400 0.46153200 1
Si Si5 1 0.15777600 0.15777600 0.96153200 1
O O6 1 0.08396400 0.08396400 0.62543700 1
O O7 1 0.91603600 0.91603600 0.12543700 1
O O8 1 0.84154000 0.58216100 0.51627500 1
O O9 1 0.15846000 0.41783900 0.01627500 1
O O10 1 0.58216100 0.84154000 0.51627500 1
O O11 1 0.41783900 0.15846000 0.01627500 1
| # generated using pymatgen
data_Na2SiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15757800
_cell_length_b 10.62950600
_cell_length_c 4.87626300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2SiO3
_chemical_formula_sum 'Na8 Si4 O12'
_cell_volume 319.16122596
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.33888600 0.83488700 0.49694000 1.0
Na Na1 1 0.33888600 0.16511300 0.49694000 1.0
Na Na2 1 0.66111400 0.16511300 0.99694000 1.0
Na Na3 1 0.66111400 0.83488700 0.99694000 1.0
Na Na4 1 0.83888600 0.33488700 0.49694000 1.0
Na Na5 1 0.83888600 0.66511300 0.49694000 1.0
Na Na6 1 0.16111400 0.66511300 0.99694000 1.0
Na Na7 1 0.16111400 0.33488700 0.99694000 1.0
Si Si8 1 0.84222400 0.00000000 0.46153200 1.0
Si Si9 1 0.15777600 0.00000000 0.96153200 1.0
Si Si10 1 0.34222400 0.50000000 0.46153200 1.0
Si Si11 1 0.65777600 0.50000000 0.96153200 1.0
O O12 1 0.08396400 0.00000000 0.62543700 1.0
O O13 1 0.91603600 0.00000000 0.12543700 1.0
O O14 1 0.71185050 0.12968950 0.51627500 1.0
O O15 1 0.28814950 0.87031050 0.01627500 1.0
O O16 1 0.71185050 0.87031050 0.51627500 1.0
O O17 1 0.28814950 0.12968950 0.01627500 1.0
O O18 1 0.58396400 0.50000000 0.62543700 1.0
O O19 1 0.41603600 0.50000000 0.12543700 1.0
O O20 1 0.21185050 0.62968950 0.51627500 1.0
O O21 1 0.78814950 0.37031050 0.01627500 1.0
O O22 1 0.21185050 0.37031050 0.51627500 1.0
O O23 1 0.78814950 0.62968950 0.01627500 1.0
| [
[
2.4530528647799996,
2.685375011686508,
-0.4726713255489522
],
[
2.4530528647799996,
0.9258861067299728,
2.56464267545226
],
[
0.014921364779999603,
2.642760583198617,
3.5592127434642813
],
[
0.014921364779999495,
4.402249488155151,
0.5218987424630681
]... | [
[
4.876263,
0,
2.985849937375335e-16
],
[
-3.262542100849573e-16,
5.328135594885125,
-3.0555706920846717
],
[
0,
0,
6.14211211
]
] | [
11,
11,
11,
11,
14,
14,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.699239 | 3.8634 | 0 | 36 | 36 | [
"Na",
"Si",
"O"
] |
mp-1105454 | mp-1105454 | Sr2GdMoO6 | # generated using pymatgen
data_Sr2GdMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89824000
_cell_length_b 5.98219100
_cell_length_c 10.15515855
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.80795161
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2GdMoO6
_chemical_formula_sum 'Sr4 Gd2 Mo2 O12'
_cell_volume 294.20469986
_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 0.23748200 0.46272900 0.74917200 1
Sr Sr1 1 0.23748200 0.03727100 0.24917200 1
Sr Sr2 1 0.76251800 0.53727100 0.25082800 1
Sr Sr3 1 0.76251800 0.96272900 0.75082800 1
Gd Gd4 1 0.50000000 0.50000000 0.50000000 1
Gd Gd5 1 0.50000000 0.00000000 0.00000000 1
Mo Mo6 1 0.00000000 0.00000000 0.50000000 1
Mo Mo7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.77440600 0.19844000 0.54109500 1
O O9 1 0.77440600 0.30156000 0.04109500 1
O O10 1 0.22559400 0.80156000 0.45890500 1
O O11 1 0.22559400 0.69844000 0.95890500 1
O O12 1 0.14811100 0.22841800 0.94789100 1
O O13 1 0.14811100 0.27158200 0.44789100 1
O O14 1 0.85188900 0.77158200 0.05210900 1
O O15 1 0.85188900 0.72841800 0.55210900 1
O O16 1 0.32105900 0.02422300 0.73142500 1
O O17 1 0.32105900 0.47577700 0.23142500 1
O O18 1 0.67894100 0.97577700 0.26857500 1
O O19 1 0.67894100 0.52422300 0.76857500 1
| # generated using pymatgen
data_Sr2GdMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89824000
_cell_length_b 5.98219100
_cell_length_c 10.15515855
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.80795161
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2GdMoO6
_chemical_formula_sum 'Sr4 Gd2 Mo2 O12'
_cell_volume 294.20469972
_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 0.76251800 0.53727100 0.25082800 1.0
Sr Sr1 1 0.76251800 0.96272900 0.75082800 1.0
Sr Sr2 1 0.23748200 0.46272900 0.74917200 1.0
Sr Sr3 1 0.23748200 0.03727100 0.24917200 1.0
Gd Gd4 1 0.50000000 0.50000000 0.50000000 1.0
Gd Gd5 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo6 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.22559400 0.80156000 0.45890500 1.0
O O9 1 0.22559400 0.69844000 0.95890500 1.0
O O10 1 0.77440600 0.19844000 0.54109500 1.0
O O11 1 0.77440600 0.30156000 0.04109500 1.0
O O12 1 0.85188900 0.77158200 0.05210900 1.0
O O13 1 0.85188900 0.72841800 0.55210900 1.0
O O14 1 0.14811100 0.22841800 0.94789100 1.0
O O15 1 0.14811100 0.27158200 0.44789100 1.0
O O16 1 0.67894100 0.97577700 0.26857500 1.0
O O17 1 0.67894100 0.52422300 0.76857500 1.0
O O18 1 0.32105900 0.02422300 0.73142500 1.0
O O19 1 0.32105900 0.47577700 0.23142500 1.0
| [
[
3.01784729502208,
3.2140577407609996,
6.2104311694110885
],
[
0.0689453279892276,
5.759228759239,
2.076935253997685
],
[
2.8799566390436233,
2.7681332592389998,
2.056560661415719
],
[
5.8288586060764755,
0.22296224076100032,
6.190056576829124
],
[
... | [
[
5.897803934065704,
0,
-0.07172065894218341
],
[
-3.663035530019052e-16,
5.982191,
-9.620096841791728e-16
],
[
0,
0,
8.338712489768993
]
] | [
38,
38,
38,
38,
64,
64,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.055842 | 1.3501 | 0 | 14 | 14 | [
"Gd",
"Mo",
"O",
"Sr"
] |
mp-1095371 | mp-1095371 | LiYbSb | # generated using pymatgen
data_LiYbSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66334600
_cell_length_b 7.66179100
_cell_length_c 8.25736700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYbSb
_chemical_formula_sum 'Li4 Yb4 Sb4'
_cell_volume 295.03227474
_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 0.15665900 0.92562500 1
Li Li1 1 0.25000000 0.65665900 0.57437500 1
Li Li2 1 0.75000000 0.84334100 0.07437500 1
Li Li3 1 0.75000000 0.34334100 0.42562500 1
Yb Yb4 1 0.25000000 0.00705200 0.29343700 1
Yb Yb5 1 0.25000000 0.50705200 0.20656300 1
Yb Yb6 1 0.75000000 0.99294800 0.70656300 1
Yb Yb7 1 0.75000000 0.49294800 0.79343700 1
Sb Sb8 1 0.25000000 0.26977800 0.59661700 1
Sb Sb9 1 0.25000000 0.76977800 0.90338300 1
Sb Sb10 1 0.75000000 0.73022200 0.40338300 1
Sb Sb11 1 0.75000000 0.23022200 0.09661700 1
| # generated using pymatgen
data_LiYbSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66334600
_cell_length_b 7.66179100
_cell_length_c 8.25736700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYbSb
_chemical_formula_sum 'Li4 Yb4 Sb4'
_cell_volume 295.03227474
_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 0.15665900 0.07437500 1.0
Li Li1 1 0.25000000 0.65665900 0.42562500 1.0
Li Li2 1 0.75000000 0.84334100 0.92562500 1.0
Li Li3 1 0.75000000 0.34334100 0.57437500 1.0
Yb Yb4 1 0.25000000 0.00705200 0.70656300 1.0
Yb Yb5 1 0.25000000 0.50705200 0.79343700 1.0
Yb Yb6 1 0.75000000 0.99294800 0.29343700 1.0
Yb Yb7 1 0.75000000 0.49294800 0.20656300 1.0
Sb Sb8 1 0.25000000 0.26977800 0.40338300 1.0
Sb Sb9 1 0.25000000 0.76977800 0.09661700 1.0
Sb Sb10 1 0.75000000 0.73022200 0.59661700 1.0
Sb Sb11 1 0.75000000 0.23022200 0.90338300 1.0
| [
[
1.1658365,
1.200288516269,
7.643225329375
],
[
1.1658364999999997,
5.031184016269,
4.742825170625
],
[
3.497509499999999,
6.4615024837310004,
0.6141416706250006
],
[
3.4975094999999996,
2.630606983731,
3.514541829375
],
[
1.1658365,
0.0540309... | [
[
4.663346,
0,
2.8554758761083063e-16
],
[
-4.691493911943e-16,
7.661791,
4.691493911943e-16
],
[
0,
0,
8.257367
]
] | [
3,
3,
3,
3,
70,
70,
70,
70,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.999524 | 0.7456 | 0 | 62 | 62 | [
"Li",
"Sb",
"Yb"
] |
mp-561681 | mp-561681 | CsSO3 | # generated using pymatgen
data_CsSO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42837297
_cell_length_b 6.42837297
_cell_length_c 12.17196300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998940
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSO3
_chemical_formula_sum 'Cs4 S4 O12'
_cell_volume 435.60557993
_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 0.66666700 0.33333300 0.24482600 1
Cs Cs1 1 0.00000000 0.00000000 0.00515000 1
Cs Cs2 1 0.33333300 0.66666700 0.74482600 1
Cs Cs3 1 0.00000000 0.00000000 0.50515000 1
S S4 1 0.33333300 0.66666700 0.22078700 1
S S5 1 0.66666700 0.33333300 0.72078700 1
S S6 1 0.33333300 0.66666700 0.40176900 1
S S7 1 0.66666700 0.33333300 0.90176900 1
O O8 1 0.41012300 0.20506200 0.69162700 1
O O9 1 0.07751100 0.53875600 0.43303200 1
O O10 1 0.20506200 0.41012300 0.19162700 1
O O11 1 0.53875600 0.07751100 0.93303200 1
O O12 1 0.46124400 0.92248900 0.43303200 1
O O13 1 0.92248900 0.46124400 0.93303200 1
O O14 1 0.20506200 0.79493800 0.19162700 1
O O15 1 0.79493800 0.58987700 0.69162700 1
O O16 1 0.58987700 0.79493800 0.19162700 1
O O17 1 0.79493800 0.20506200 0.69162700 1
O O18 1 0.53875600 0.46124400 0.93303200 1
O O19 1 0.46124400 0.53875600 0.43303200 1
| # generated using pymatgen
data_CsSO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42837297
_cell_length_b 6.42837297
_cell_length_c 12.17196300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSO3
_chemical_formula_sum 'Cs4 S4 O12'
_cell_volume 435.60553337
_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 0.66666667 0.33333333 0.24482600 1.0
Cs Cs1 1 0.00000000 0.00000000 0.00515000 1.0
Cs Cs2 1 0.33333333 0.66666667 0.74482600 1.0
Cs Cs3 1 0.00000000 0.00000000 0.50515000 1.0
S S4 1 0.33333333 0.66666667 0.22078700 1.0
S S5 1 0.66666667 0.33333333 0.72078700 1.0
S S6 1 0.33333333 0.66666667 0.40176900 1.0
S S7 1 0.66666667 0.33333333 0.90176900 1.0
O O8 1 0.41012300 0.20506150 0.69162700 1.0
O O9 1 0.07751100 0.53875550 0.43303200 1.0
O O10 1 0.20506150 0.41012300 0.19162700 1.0
O O11 1 0.53875550 0.07751100 0.93303200 1.0
O O12 1 0.46124450 0.92248900 0.43303200 1.0
O O13 1 0.92248900 0.46124450 0.93303200 1.0
O O14 1 0.20506150 0.79493850 0.19162700 1.0
O O15 1 0.79493850 0.58987700 0.69162700 1.0
O O16 1 0.58987700 0.79493850 0.19162700 1.0
O O17 1 0.79493850 0.20506150 0.69162700 1.0
O O18 1 0.53875550 0.46124450 0.93303200 1.0
O O19 1 0.46124450 0.53875550 0.43303200 1.0
| [
[
-6.819868373714955e-16,
3.7114226664673815,
9.191949986562001
],
[
0,
0,
12.10927739055
],
[
3.21418699997355,
1.85571133323369,
3.105968486562003
],
[
0,
0,
6.02329589055
],
[
3.21418699997355,
1.85571133323369,
9.484551805119
],
[
... | [
[
6.428373999947098,
0,
1.821010147266461e-15
],
[
-3.2141869999735504,
5.567133999701071,
3.936243190717932e-16
],
[
0,
0,
12.171963
]
] | [
55,
55,
55,
55,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.175352 | 5.1115 | 0 | 186 | 186 | [
"Cs",
"O",
"S"
] |
mp-19968 | mp-19968 | CaIn2Cu | # generated using pymatgen
data_CaIn2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85618491
_cell_length_b 5.85618491
_cell_length_c 7.50635800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.94397244
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaIn2Cu
_chemical_formula_sum 'Ca2 In4 Cu2'
_cell_volume 182.20827827
_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 0.06799800 0.93200200 0.25000000 1
Ca Ca1 1 0.93200200 0.06799800 0.75000000 1
In In2 1 0.64224800 0.35775200 0.55002700 1
In In3 1 0.35775200 0.64224800 0.44997300 1
In In4 1 0.64224800 0.35775200 0.94997300 1
In In5 1 0.35775200 0.64224800 0.05002700 1
Cu Cu6 1 0.21297300 0.78702700 0.75000000 1
Cu Cu7 1 0.78702700 0.21297300 0.25000000 1
| # generated using pymatgen
data_CaIn2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48742000
_cell_length_b 10.81862600
_cell_length_c 7.50635800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaIn2Cu
_chemical_formula_sum 'Ca4 In8 Cu4'
_cell_volume 364.41655656
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.43200200 0.75000000 1.0
Ca Ca1 1 0.00000000 0.06799800 0.25000000 1.0
Ca Ca2 1 0.00000000 0.93200200 0.75000000 1.0
Ca Ca3 1 0.50000000 0.56799800 0.25000000 1.0
In In4 1 0.00000000 0.35775200 0.05002700 1.0
In In5 1 0.50000000 0.14224800 0.94997300 1.0
In In6 1 0.00000000 0.35775200 0.44997300 1.0
In In7 1 0.50000000 0.14224800 0.55002700 1.0
In In8 1 0.50000000 0.85775200 0.05002700 1.0
In In9 1 0.00000000 0.64224800 0.94997300 1.0
In In10 1 0.50000000 0.85775200 0.44997300 1.0
In In11 1 0.00000000 0.64224800 0.55002700 1.0
Cu Cu12 1 0.50000000 0.28702700 0.25000000 1.0
Cu Cu13 1 0.00000000 0.21297300 0.75000000 1.0
Cu Cu14 1 0.00000000 0.78702700 0.25000000 1.0
Cu Cu15 1 0.50000000 0.71297300 0.75000000 1.0
| [
[
2.2437099999971224,
4.673668069575892,
5.629768500000001
],
[
1.6161393098490808e-16,
0.735644930798982,
1.8765895000000001
],
[
-5.994578609857251e-16,
3.870385089020224,
3.377658428334
],
[
2.2437099999971224,
1.5389279113546503,
4.128699571666001
],... | [
[
4.487419999994246,
0,
1.2711826280025448e-15
],
[
-2.2437099999971233,
5.4093130003748735,
3.5858790526232653e-16
],
[
0,
0,
7.506358
]
] | [
20,
20,
49,
49,
49,
49,
29,
29
] | [
1,
1,
1
] | -0.306813 | 0 | 0.011755 | 63 | 63 | [
"Ca",
"In",
"Cu"
] |
mp-6790 | mp-6790 | Ba2Y(CuO2)4 | # generated using pymatgen
data_Ba2Y(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.88942687
_cell_length_b 13.88942687
_cell_length_c 3.88992200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 163.86029294
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Y(CuO2)4
_chemical_formula_sum 'Ba2 Y1 Cu4 O8'
_cell_volume 208.60454116
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.36427000 0.63573000 0.50000000 1
Ba Ba1 1 0.63573000 0.36427000 0.50000000 1
Y Y2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.06155000 0.93845000 0.00000000 1
Cu Cu4 1 0.93845000 0.06155000 0.00000000 1
Cu Cu5 1 0.21265200 0.78734800 0.00000000 1
Cu Cu6 1 0.78734800 0.21265200 0.00000000 1
O O7 1 0.14540900 0.85459100 0.00000000 1
O O8 1 0.85459100 0.14540900 0.00000000 1
O O9 1 0.55209400 0.44790600 0.00000000 1
O O10 1 0.44790600 0.55209400 0.00000000 1
O O11 1 0.05227800 0.94772200 0.50000000 1
O O12 1 0.94772200 0.05227800 0.50000000 1
O O13 1 0.71848100 0.28151900 0.00000000 1
O O14 1 0.28151900 0.71848100 0.00000000 1
| # generated using pymatgen
data_Ba2Y(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89960400
_cell_length_b 27.50377799
_cell_length_c 3.88992200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Y(CuO2)4
_chemical_formula_sum 'Ba4 Y2 Cu8 O16'
_cell_volume 417.20908213
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.13573000 0.50000000 1.0
Ba Ba1 1 0.00000000 0.36427000 0.50000000 1.0
Ba Ba2 1 0.00000000 0.63573000 0.50000000 1.0
Ba Ba3 1 0.50000000 0.86427000 0.50000000 1.0
Y Y4 1 0.50000000 0.00000000 0.50000000 1.0
Y Y5 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.43845000 0.00000000 1.0
Cu Cu7 1 0.00000000 0.06155000 0.00000000 1.0
Cu Cu8 1 0.50000000 0.28734800 0.00000000 1.0
Cu Cu9 1 0.00000000 0.21265200 0.00000000 1.0
Cu Cu10 1 0.00000000 0.93845000 0.00000000 1.0
Cu Cu11 1 0.50000000 0.56155000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.78734800 0.00000000 1.0
Cu Cu13 1 0.50000000 0.71265200 0.00000000 1.0
O O14 1 0.50000000 0.35459100 0.00000000 1.0
O O15 1 0.00000000 0.14540900 0.00000000 1.0
O O16 1 0.00000000 0.44790600 0.00000000 1.0
O O17 1 0.50000000 0.05209400 0.00000000 1.0
O O18 1 0.50000000 0.44772200 0.50000000 1.0
O O19 1 0.00000000 0.05227800 0.50000000 1.0
O O20 1 0.00000000 0.28151900 0.00000000 1.0
O O21 1 0.50000000 0.21848100 0.00000000 1.0
O O22 1 0.00000000 0.85459100 0.00000000 1.0
O O23 1 0.50000000 0.64540900 0.00000000 1.0
O O24 1 0.50000000 0.94790600 0.00000000 1.0
O O25 1 0.00000000 0.55209400 0.00000000 1.0
O O26 1 0.00000000 0.94772200 0.50000000 1.0
O O27 1 0.50000000 0.55227800 0.50000000 1.0
O O28 1 0.50000000 0.78151900 0.00000000 1.0
O O29 1 0.00000000 0.71848100 0.00000000 1.0
| [
[
1.9449610000000008,
2.4545463980949784,
3.422407667245733
],
[
1.9449610000000004,
1.4064423834553315,
9.91959159844982
],
[
1.9449610000000006,
1.9304943907751546,
13.615713067847775
],
[
3.889922000000001,
3.6233449220458875,
11.66590498704349
],
[... | [
[
3.889922,
0,
2.381890263116435e-16
],
[
1.4782060795951614e-15,
3.8609887815503092,
-0.5474276043044486
],
[
0,
0,
13.88942687
]
] | [
56,
56,
39,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.052992 | 0 | 0 | 65 | 65 | [
"Ba",
"Cu",
"O",
"Y"
] |
mp-1227467 | mp-1227467 | Ca2LaNdMn4O12 | # generated using pymatgen
data_Ca2LaNdMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69088100
_cell_length_b 5.48061100
_cell_length_c 5.49530336
_cell_angle_alpha 89.89422495
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2LaNdMn4O12
_chemical_formula_sum 'Ca2 La1 Nd1 Mn4 O12'
_cell_volume 231.63063722
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.49410700 0.53404600 1
Ca Ca1 1 0.00000000 0.99436300 0.96714000 1
La La2 1 0.00000000 0.50668200 0.47254800 1
Nd Nd3 1 0.50000000 0.00723900 0.03542500 1
Mn Mn4 1 0.25139300 0.00008700 0.50127800 1
Mn Mn5 1 0.74917700 0.50043900 0.99915100 1
Mn Mn6 1 0.74860700 0.00008700 0.50127800 1
Mn Mn7 1 0.25082300 0.50043900 0.99915100 1
O O8 1 0.21189300 0.78606800 0.21396400 1
O O9 1 0.78501000 0.71701900 0.71662400 1
O O10 1 0.71122800 0.21594800 0.78443500 1
O O11 1 0.29244400 0.28300400 0.28279800 1
O O12 1 0.28877200 0.21594800 0.78443500 1
O O13 1 0.70755600 0.28300400 0.28279800 1
O O14 1 0.78810700 0.78606800 0.21396400 1
O O15 1 0.21499000 0.71701900 0.71662400 1
O O16 1 0.50000000 0.92391300 0.48181300 1
O O17 1 0.50000000 0.57576000 0.98412700 1
O O18 1 0.00000000 0.06799500 0.51614900 1
O O19 1 0.00000000 0.42480700 0.01225300 1
| # generated using pymatgen
data_Ca2LaNdMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48061100
_cell_length_b 7.69088100
_cell_length_c 5.49530336
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.10577505
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2LaNdMn4O12
_chemical_formula_sum 'Ca2 La1 Nd1 Mn4 O12'
_cell_volume 231.63063704
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50589300 0.50000000 0.53404600 1.0
Ca Ca1 1 0.00563700 0.00000000 0.96714000 1.0
La La2 1 0.49331800 0.00000000 0.47254800 1.0
Nd Nd3 1 0.99276100 0.50000000 0.03542500 1.0
Mn Mn4 1 0.99991300 0.74860700 0.50127800 1.0
Mn Mn5 1 0.49956100 0.25082300 0.99915100 1.0
Mn Mn6 1 0.99991300 0.25139300 0.50127800 1.0
Mn Mn7 1 0.49956100 0.74917700 0.99915100 1.0
O O8 1 0.21393200 0.78810700 0.21396400 1.0
O O9 1 0.28298100 0.21499000 0.71662400 1.0
O O10 1 0.78405200 0.28877200 0.78443500 1.0
O O11 1 0.71699600 0.70755600 0.28279800 1.0
O O12 1 0.78405200 0.71122800 0.78443500 1.0
O O13 1 0.71699600 0.29244400 0.28279800 1.0
O O14 1 0.21393200 0.21189300 0.21396400 1.0
O O15 1 0.28298100 0.78501000 0.71662400 1.0
O O16 1 0.07608700 0.50000000 0.48181300 1.0
O O17 1 0.42424000 0.50000000 0.98412700 1.0
O O18 1 0.93200500 0.00000000 0.51614900 1.0
O O19 1 0.57519300 0.00000000 0.01225300 1.0
| [
[
2.713426155807766,
2.934739777141835,
3.8454405
],
[
5.459528430659755,
5.314718634845975,
6.591321243036727e-16
],
[
2.7817209419503146,
2.5967901870041525,
3.290455450836227e-16
],
[
0.04003352963813083,
0.1946707897919832,
3.8454404999999996
],
[
... | [
[
5.480611,
0,
3.355906359260887e-16
],
[
0.010144999552034725,
5.4952939955394,
3.364902835083848e-16
],
[
0,
0,
7.690881
]
] | [
20,
20,
57,
60,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.761943 | 0.36 | 0.054596 | 6 | 6 | [
"Ca",
"La",
"Mn",
"Nd",
"O"
] |
mp-1183450 | mp-1183450 | Ca2GaHg | # generated using pymatgen
data_Ca2GaHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28479163
_cell_length_b 5.28479163
_cell_length_c 5.28479163
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2GaHg
_chemical_formula_sum 'Ca2 Ga1 Hg1'
_cell_volume 104.36829967
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Ca Ca1 1 0.25000000 0.25000000 0.25000000 1
Ga Ga2 1 0.50000000 0.50000000 0.50000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ca2GaHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47382400
_cell_length_b 7.47382400
_cell_length_c 7.47382400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2GaHg
_chemical_formula_sum 'Ca8 Ga4 Hg4'
_cell_volume 417.47319826
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.25000000 0.25000000 1.0
Ca Ca1 1 0.75000000 0.25000000 0.75000000 1.0
Ca Ca2 1 0.75000000 0.75000000 0.75000000 1.0
Ca Ca3 1 0.75000000 0.75000000 0.25000000 1.0
Ca Ca4 1 0.25000000 0.25000000 0.75000000 1.0
Ca Ca5 1 0.25000000 0.25000000 0.25000000 1.0
Ca Ca6 1 0.25000000 0.75000000 0.25000000 1.0
Ca Ca7 1 0.25000000 0.75000000 0.75000000 1.0
Ga Ga8 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga9 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga11 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
| [
[
1.5255879350957922,
1.0787535742026149,
2.642395815000001
],
[
4.5767638052873725,
3.2362607226078466,
7.9271874449999995
],
[
3.051175870191583,
2.1575071484052306,
5.284791630000001
],
[
0,
0,
0
]
] | [
[
4.576763805287372,
0,
2.6423958150000004
],
[
1.5255879350957904,
4.315014296810463,
2.642395815
],
[
0,
0,
5.284791629999999
]
] | [
20,
20,
31,
80
] | [
1,
1,
1
] | -0.496674 | 0 | 0.017359 | 225 | 225 | [
"Ca",
"Ga",
"Hg"
] |
mp-94 | mp-94 | Cd | # generated using pymatgen
data_Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00784596
_cell_length_b 3.00784596
_cell_length_c 5.94196300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999911
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd
_chemical_formula_sum Cd2
_cell_volume 46.55558206
_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
Cd Cd0 1 0.33333300 0.66666700 0.25000000 1
Cd Cd1 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00784596
_cell_length_b 3.00784596
_cell_length_c 5.94196300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd
_chemical_formula_sum Cd2
_cell_volume 46.55558166
_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
Cd Cd0 1 0.33333333 0.66666667 0.25000000 1.0
Cd Cd1 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
1.5039230002312918,
0.8682903334499504,
4.456472250000001
],
[
6.098967626801047e-16,
1.7365806668999015,
1.4854907500000012
]
] | [
[
3.007846000462582,
0,
8.520534256877832e-16
],
[
-1.5039230002312904,
2.6048710003498514,
1.841774463621149e-16
],
[
0,
0,
5.941963
]
] | [
48,
48
] | [
1,
1,
1
] | 0.013608 | 0 | 0.013608 | 194 | 194 | [
"Cd"
] |
mp-1174818 | mp-1174818 | Li6Mn3CoO10 | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68622443
_cell_length_b 6.68622443
_cell_length_c 9.80119885
_cell_angle_alpha 77.15020345
_cell_angle_beta 77.15020345
_cell_angle_gamma 24.87722326
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Mn3CoO10
_chemical_formula_sum 'Li6 Mn3 Co1 O10'
_cell_volume 179.48279211
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69514500 0.69514500 0.90820000 1
Li Li1 1 0.10161200 0.10161200 0.69901900 1
Li Li2 1 0.29491800 0.29491800 0.10197500 1
Li Li3 1 0.90523000 0.90523000 0.29871300 1
Li Li4 1 0.50311600 0.50311600 0.49286800 1
Li Li5 1 0.60042200 0.60042200 0.20080400 1
Mn Mn6 1 0.00871200 0.00871200 0.00630700 1
Mn Mn7 1 0.19252000 0.19252000 0.39531000 1
Mn Mn8 1 0.39942900 0.39942900 0.80023200 1
Co Co9 1 0.79797500 0.79797500 0.59680700 1
O O10 1 0.54804900 0.54804900 0.86744900 1
O O11 1 0.94559400 0.94559400 0.66402800 1
O O12 1 0.13929500 0.13929500 0.04442400 1
O O13 1 0.74726100 0.74726100 0.26683600 1
O O14 1 0.33697100 0.33697100 0.46076300 1
O O15 1 0.86125000 0.86125000 0.94190400 1
O O16 1 0.25267100 0.25267100 0.72956500 1
O O17 1 0.45389100 0.45389100 0.13469800 1
O O18 1 0.06216300 0.06216300 0.35605700 1
O O19 1 0.65377600 0.65377600 0.53404100 1
| # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.05856200
_cell_length_b 2.88033800
_cell_length_c 9.80119885
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.16414843
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Mn3CoO10
_chemical_formula_sum 'Li12 Mn6 Co2 O20'
_cell_volume 358.96558443
_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 0.69514500 0.00000000 0.09180000 1.0
Li Li1 1 0.60161200 0.50000000 0.30098100 1.0
Li Li2 1 0.79491800 0.50000000 0.89802500 1.0
Li Li3 1 0.90523000 0.00000000 0.70128700 1.0
Li Li4 1 0.50311600 0.00000000 0.50713200 1.0
Li Li5 1 0.60042200 0.00000000 0.79919600 1.0
Li Li6 1 0.19514500 0.50000000 0.09180000 1.0
Li Li7 1 0.10161200 0.00000000 0.30098100 1.0
Li Li8 1 0.29491800 0.00000000 0.89802500 1.0
Li Li9 1 0.40523000 0.50000000 0.70128700 1.0
Li Li10 1 0.00311600 0.50000000 0.50713200 1.0
Li Li11 1 0.10042200 0.50000000 0.79919600 1.0
Mn Mn12 1 0.50871200 0.50000000 0.99369300 1.0
Mn Mn13 1 0.69252000 0.50000000 0.60469000 1.0
Mn Mn14 1 0.89942900 0.50000000 0.19976800 1.0
Mn Mn15 1 0.00871200 0.00000000 0.99369300 1.0
Mn Mn16 1 0.19252000 0.00000000 0.60469000 1.0
Mn Mn17 1 0.39942900 0.00000000 0.19976800 1.0
Co Co18 1 0.79797500 0.00000000 0.40319300 1.0
Co Co19 1 0.29797500 0.50000000 0.40319300 1.0
O O20 1 0.54804900 0.00000000 0.13255100 1.0
O O21 1 0.94559400 0.00000000 0.33597200 1.0
O O22 1 0.63929500 0.50000000 0.95557600 1.0
O O23 1 0.74726100 0.00000000 0.73316400 1.0
O O24 1 0.83697100 0.50000000 0.53923700 1.0
O O25 1 0.86125000 0.00000000 0.05809600 1.0
O O26 1 0.75267100 0.50000000 0.27043500 1.0
O O27 1 0.95389100 0.50000000 0.86530200 1.0
O O28 1 0.56216300 0.50000000 0.64394300 1.0
O O29 1 0.65377600 0.00000000 0.46595900 1.0
O O30 1 0.04804900 0.50000000 0.13255100 1.0
O O31 1 0.44559400 0.50000000 0.33597200 1.0
O O32 1 0.13929500 0.00000000 0.95557600 1.0
O O33 1 0.24726100 0.50000000 0.73316400 1.0
O O34 1 0.33697100 0.00000000 0.53923700 1.0
O O35 1 0.36125000 0.50000000 0.05809600 1.0
O O36 1 0.25267100 0.00000000 0.27043500 1.0
O O37 1 0.45389100 0.00000000 0.86530200 1.0
O O38 1 0.06216300 0.00000000 0.64394300 1.0
O O39 1 0.15377600 0.50000000 0.46595900 1.0
| [
[
-6.34303935782039e-16,
3.876354442453271,
7.994816673044514
],
[
1.4401690001185916,
5.0656643112957775,
5.6664269939238565
],
[
1.440169000118592,
2.6077004535507102,
0.3895678566165919
],
[
-3.188456607502933e-16,
1.205038823412102,
2.645901598574481
... | [
[
2.8803380002371854,
0,
1.7636983562264786e-16
],
[
-1.4401690001185943,
6.357701927889115,
-1.4869890973175566
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[
0,
0,
9.80119885
]
] | [
3,
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3,
3,
3,
3,
25,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.025932 | 1.0118 | 0.064607 | 8 | 8 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-580062 | mp-580062 | Bi8Te9 | # generated using pymatgen
data_Bi8Te9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 34.99192549
_cell_length_b 34.99192533
_cell_length_c 34.99192600
_cell_angle_alpha 7.34525621
_cell_angle_beta 7.34525900
_cell_angle_gamma 7.34525634
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi8Te9
_chemical_formula_sum 'Bi8 Te9'
_cell_volume 607.31888906
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82538800 0.82538800 0.82538800 1
Bi Bi1 1 0.11762000 0.11762000 0.11762000 1
Bi Bi2 1 0.64749900 0.64749900 0.64749900 1
Bi Bi3 1 0.58787500 0.58787500 0.58787500 1
Bi Bi4 1 0.41212500 0.41212500 0.41212500 1
Bi Bi5 1 0.35250100 0.35250100 0.35250100 1
Bi Bi6 1 0.17461200 0.17461200 0.17461200 1
Bi Bi7 1 0.88238000 0.88238000 0.88238000 1
Te Te8 1 0.70211000 0.70211000 0.70211000 1
Te Te9 1 0.53255400 0.53255400 0.53255400 1
Te Te10 1 0.93744200 0.93744200 0.93744200 1
Te Te11 1 0.29789000 0.29789000 0.29789000 1
Te Te12 1 0.46744600 0.46744600 0.46744600 1
Te Te13 1 0.76507300 0.76507300 0.76507300 1
Te Te14 1 0.00000000 0.00000000 0.00000000 1
Te Te15 1 0.23492700 0.23492700 0.23492700 1
Te Te16 1 0.06255800 0.06255800 0.06255800 1
| # generated using pymatgen
data_Bi8Te9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48285530
_cell_length_b 4.48285530
_cell_length_c 104.68823109
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi8Te9
_chemical_formula_sum 'Bi24 Te27'
_cell_volume 1821.95621043
_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
Bi Bi0 1 0.66666667 0.33333333 0.15872133 1.0
Bi Bi1 1 0.00000000 0.00000000 0.11762000 1.0
Bi Bi2 1 0.33333333 0.66666667 0.31416567 1.0
Bi Bi3 1 0.33333333 0.66666667 0.25454167 1.0
Bi Bi4 1 0.33333333 0.66666667 0.07879167 1.0
Bi Bi5 1 0.33333333 0.66666667 0.01916767 1.0
Bi Bi6 1 0.00000000 0.00000000 0.17461200 1.0
Bi Bi7 1 0.66666667 0.33333333 0.21571333 1.0
Bi Bi8 1 0.33333333 0.66666667 0.49205467 1.0
Bi Bi9 1 0.66666667 0.33333333 0.45095333 1.0
Bi Bi10 1 0.00000000 0.00000000 0.64749900 1.0
Bi Bi11 1 0.00000000 0.00000000 0.58787500 1.0
Bi Bi12 1 0.00000000 0.00000000 0.41212500 1.0
Bi Bi13 1 0.00000000 0.00000000 0.35250100 1.0
Bi Bi14 1 0.66666667 0.33333333 0.50794533 1.0
Bi Bi15 1 0.33333333 0.66666667 0.54904667 1.0
Bi Bi16 1 0.00000000 0.00000000 0.82538800 1.0
Bi Bi17 1 0.33333333 0.66666667 0.78428667 1.0
Bi Bi18 1 0.66666667 0.33333333 0.98083233 1.0
Bi Bi19 1 0.66666667 0.33333333 0.92120833 1.0
Bi Bi20 1 0.66666667 0.33333333 0.74545833 1.0
Bi Bi21 1 0.66666667 0.33333333 0.68583433 1.0
Bi Bi22 1 0.33333333 0.66666667 0.84127867 1.0
Bi Bi23 1 0.00000000 0.00000000 0.88238000 1.0
Te Te24 1 0.66666667 0.33333333 0.03544333 1.0
Te Te25 1 0.33333333 0.66666667 0.19922067 1.0
Te Te26 1 0.66666667 0.33333333 0.27077533 1.0
Te Te27 1 0.00000000 0.00000000 0.29789000 1.0
Te Te28 1 0.33333333 0.66666667 0.13411267 1.0
Te Te29 1 0.66666667 0.33333333 0.09840633 1.0
Te Te30 1 0.00000000 0.00000000 0.00000000 1.0
Te Te31 1 0.00000000 0.00000000 0.23492700 1.0
Te Te32 1 0.00000000 0.00000000 0.06255800 1.0
Te Te33 1 0.33333333 0.66666667 0.36877667 1.0
Te Te34 1 0.00000000 0.00000000 0.53255400 1.0
Te Te35 1 0.33333333 0.66666667 0.60410867 1.0
Te Te36 1 0.66666667 0.33333333 0.63122333 1.0
Te Te37 1 0.00000000 0.00000000 0.46744600 1.0
Te Te38 1 0.33333333 0.66666667 0.43173967 1.0
Te Te39 1 0.66666667 0.33333333 0.33333333 1.0
Te Te40 1 0.66666667 0.33333333 0.56826033 1.0
Te Te41 1 0.66666667 0.33333333 0.39589133 1.0
Te Te42 1 0.00000000 0.00000000 0.70211000 1.0
Te Te43 1 0.66666667 0.33333333 0.86588733 1.0
Te Te44 1 0.00000000 0.00000000 0.93744200 1.0
Te Te45 1 0.33333333 0.66666667 0.96455667 1.0
Te Te46 1 0.66666667 0.33333333 0.80077933 1.0
Te Te47 1 0.00000000 0.00000000 0.76507300 1.0
Te Te48 1 0.33333333 0.66666667 0.66666667 1.0
Te Te49 1 0.33333333 0.66666667 0.90159367 1.0
Te Te50 1 0.33333333 0.66666667 0.72922467 1.0
| [
[
5.5311389894585306,
3.2021759480946583,
18.804055058476614
],
[
0.7882021157808357,
0.4563186465212647,
22.712224753577736
],
[
4.339058678506847,
2.5120376407402856,
2.384002677119781
],
[
3.9395027955675803,
2.2807203224255104,
8.608836099298669
],
... | [
[
4.473648943936984,
0,
0.2871525037400453
],
[
2.227610329833086,
3.8796008036155816,
0.28715256289602015
],
[
0,
0,
34.991926
]
] | [
83,
83,
83,
83,
83,
83,
83,
83,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.425975 | 0.0815 | 0.006136 | 166 | 166 | [
"Bi",
"Te"
] |
mp-9396 | mp-9396 | HfTlCuS3 | # generated using pymatgen
data_HfTlCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43886883
_cell_length_b 7.43886883
_cell_length_c 9.75999700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.11241473
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTlCuS3
_chemical_formula_sum 'Hf2 Tl2 Cu2 S6'
_cell_volume 260.91193217
_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
Hf Hf0 1 0.00000000 0.00000000 0.50000000 1
Hf Hf1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.74434700 0.25565300 0.25000000 1
Tl Tl3 1 0.25565300 0.74434700 0.75000000 1
Cu Cu4 1 0.53813500 0.46186500 0.75000000 1
Cu Cu5 1 0.46186500 0.53813500 0.25000000 1
S S6 1 0.61968000 0.38032000 0.54836700 1
S S7 1 0.38032000 0.61968000 0.45163300 1
S S8 1 0.38032000 0.61968000 0.04836700 1
S S9 1 0.93942100 0.06057900 0.75000000 1
S S10 1 0.06057900 0.93942100 0.25000000 1
S S11 1 0.61968000 0.38032000 0.95163300 1
| # generated using pymatgen
data_HfTlCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71095600
_cell_length_b 14.40749400
_cell_length_c 9.75999700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTlCuS3
_chemical_formula_sum 'Hf4 Tl4 Cu4 S12'
_cell_volume 521.82386448
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf2 1 0.50000000 0.50000000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl4 1 0.00000000 0.25565300 0.75000000 1.0
Tl Tl5 1 0.50000000 0.24434700 0.25000000 1.0
Tl Tl6 1 0.50000000 0.75565300 0.75000000 1.0
Tl Tl7 1 0.00000000 0.74434700 0.25000000 1.0
Cu Cu8 1 0.00000000 0.46186500 0.25000000 1.0
Cu Cu9 1 0.50000000 0.03813500 0.75000000 1.0
Cu Cu10 1 0.50000000 0.96186500 0.25000000 1.0
Cu Cu11 1 0.00000000 0.53813500 0.75000000 1.0
S S12 1 0.00000000 0.38032000 0.45163300 1.0
S S13 1 0.50000000 0.11968000 0.54836700 1.0
S S14 1 0.50000000 0.11968000 0.95163300 1.0
S S15 1 0.00000000 0.06057900 0.25000000 1.0
S S16 1 0.50000000 0.43942100 0.75000000 1.0
S S17 1 0.00000000 0.38032000 0.04836700 1.0
S S18 1 0.50000000 0.88032000 0.45163300 1.0
S S19 1 0.00000000 0.61968000 0.54836700 1.0
S S20 1 0.00000000 0.61968000 0.95163300 1.0
S S21 1 0.50000000 0.56057900 0.25000000 1.0
S S22 1 0.00000000 0.93942100 0.75000000 1.0
S S23 1 0.50000000 0.88032000 0.04836700 1.0
| [
[
0,
0,
4.8799985
],
[
0,
0,
0
],
[
-2.551447593421296e-16,
3.683319064322873,
7.319997750000001
],
[
1.855478000155319,
3.520427937126107,
2.439999250000001
],
[
-3.6877889669063606e-16,
6.654317217648466,
2.439999250000001
],
[
1.... | [
[
3.710956000310639,
0,
1.0512282783610046e-15
],
[
-1.85547800015532,
7.20374700144898,
4.554993450968258e-16
],
[
0,
0,
9.759997
]
] | [
72,
72,
81,
81,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.245359 | 0.7967 | 0 | 63 | 63 | [
"Cu",
"Hf",
"S",
"Tl"
] |
mp-560605 | mp-560605 | LiLa4AuO8 | # generated using pymatgen
data_LiLa4AuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89964695
_cell_length_b 6.89964695
_cell_length_c 5.78796900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 130.40518276
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLa4AuO8
_chemical_formula_sum 'Li1 La4 Au1 O8'
_cell_volume 209.81583019
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1
La La1 1 0.65031700 0.34968300 0.50000000 1
La La2 1 0.14964400 0.85035600 0.00000000 1
La La3 1 0.85035600 0.14964400 0.00000000 1
La La4 1 0.34968300 0.65031700 0.50000000 1
Au Au5 1 0.00000000 0.00000000 0.50000000 1
O O6 1 0.00000000 0.50000000 0.24921400 1
O O7 1 0.50000000 0.00000000 0.75078600 1
O O8 1 0.00000000 0.50000000 0.75078600 1
O O9 1 0.24906500 0.24906500 0.74905000 1
O O10 1 0.50000000 0.00000000 0.24921400 1
O O11 1 0.24906500 0.24906500 0.25095000 1
O O12 1 0.75093500 0.75093500 0.25095000 1
O O13 1 0.75093500 0.75093500 0.74905000 1
| # generated using pymatgen
data_LiLa4AuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78757600
_cell_length_b 12.52695000
_cell_length_c 5.78796900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLa4AuO8
_chemical_formula_sum 'Li2 La8 Au2 O16'
_cell_volume 419.63166012
_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 0.00000000 1.0
La La2 1 0.50000000 0.84968300 0.50000000 1.0
La La3 1 0.00000000 0.85035600 0.00000000 1.0
La La4 1 0.50000000 0.64964400 0.00000000 1.0
La La5 1 0.00000000 0.65031700 0.50000000 1.0
La La6 1 0.00000000 0.34968300 0.50000000 1.0
La La7 1 0.50000000 0.35035600 0.00000000 1.0
La La8 1 0.00000000 0.14964400 0.00000000 1.0
La La9 1 0.50000000 0.15031700 0.50000000 1.0
Au Au10 1 0.00000000 0.00000000 0.50000000 1.0
Au Au11 1 0.50000000 0.50000000 0.50000000 1.0
O O12 1 0.75000000 0.75000000 0.24921400 1.0
O O13 1 0.25000000 0.75000000 0.75078600 1.0
O O14 1 0.75000000 0.75000000 0.75078600 1.0
O O15 1 0.24906500 0.00000000 0.74905000 1.0
O O16 1 0.25000000 0.75000000 0.24921400 1.0
O O17 1 0.24906500 0.00000000 0.25095000 1.0
O O18 1 0.75093500 0.00000000 0.25095000 1.0
O O19 1 0.75093500 0.00000000 0.74905000 1.0
O O20 1 0.25000000 0.25000000 0.24921400 1.0
O O21 1 0.75000000 0.25000000 0.75078600 1.0
O O22 1 0.25000000 0.25000000 0.75078600 1.0
O O23 1 0.74906500 0.50000000 0.74905000 1.0
O O24 1 0.75000000 0.25000000 0.24921400 1.0
O O25 1 0.74906500 0.50000000 0.25095000 1.0
O O26 1 0.25093500 0.50000000 0.25095000 1.0
O O27 1 0.25093500 0.50000000 0.74905000 1.0
| [
[
2.626970468695513,
6.369587355656632e-32,
-1.213686590714346
],
[
3.416727108581321,
2.8939844999999997,
0.49570641593913795
],
[
0.786220737634945,
5.787969,
1.7017397040098847
],
[
4.467720199756084,
1.3503809956799061e-31,
2.770534064561422
],
[
... | [
[
5.253940937391027,
0,
-2.4273731814286927
],
[
2.215963694375952e-15,
5.787969,
3.544108854707054e-16
],
[
0,
0,
6.899646949999999
]
] | [
3,
57,
57,
57,
57,
79,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.1522 | 1.7411 | 0 | 65 | 65 | [
"Au",
"La",
"Li",
"O"
] |
mp-30423 | mp-30423 | VAu2 | # generated using pymatgen
data_VAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98246253
_cell_length_b 4.98246253
_cell_length_c 4.81207900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.92608900
_symmetry_Int_Tables_number 1
_chemical_formula_structural VAu2
_chemical_formula_sum 'V2 Au4'
_cell_volume 101.38901111
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.78165600 0.78165600 0.25000000 1
V V1 1 0.21834400 0.21834400 0.75000000 1
Au Au2 1 0.44031300 0.11744400 0.25000000 1
Au Au3 1 0.11744400 0.44031300 0.25000000 1
Au Au4 1 0.55968700 0.88255600 0.75000000 1
Au Au5 1 0.88255600 0.55968700 0.75000000 1
| # generated using pymatgen
data_VAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83671200
_cell_length_b 8.71240199
_cell_length_c 4.81207900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VAu2
_chemical_formula_sum 'V4 Au8'
_cell_volume 202.77802195
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.78165600 0.00000000 0.75000000 1.0
V V1 1 0.21834400 0.00000000 0.25000000 1.0
V V2 1 0.28165600 0.50000000 0.75000000 1.0
V V3 1 0.71834400 0.50000000 0.25000000 1.0
Au Au4 1 0.77887850 0.66143450 0.75000000 1.0
Au Au5 1 0.27887850 0.83856550 0.75000000 1.0
Au Au6 1 0.72112150 0.83856550 0.25000000 1.0
Au Au7 1 0.22112150 0.66143450 0.25000000 1.0
Au Au8 1 0.27887850 0.16143450 0.75000000 1.0
Au Au9 1 0.77887850 0.33856550 0.75000000 1.0
Au Au10 1 0.22112150 0.33856550 0.25000000 1.0
Au Au11 1 0.72112150 0.16143450 0.25000000 1.0
| [
[
3.60905925,
0.9233266248372407,
-0.5125871104519046
],
[
1.2030197500000013,
3.305443686402093,
-1.8350254204713405
],
[
3.6090592500000005,
2.366787769186609,
2.0598516208065916
],
[
3.609059250000001,
3.732126610806142,
-0.4632168302429266
],
[
... | [
[
4.812079,
0,
2.946548572297098e-16
],
[
1.619013764856249e-15,
4.228770311239335,
-2.347612530923246
],
[
0,
0,
4.982462529999999
]
] | [
23,
23,
79,
79,
79,
79
] | [
1,
1,
1
] | 0.011983 | 0 | 0.028054 | 63 | 63 | [
"V",
"Au"
] |
mp-1114438 | mp-1114438 | Rb2NaDyCl6 | # generated using pymatgen
data_Rb2NaDyCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63275384
_cell_length_b 7.63275384
_cell_length_c 7.63275384
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaDyCl6
_chemical_formula_sum 'Rb2 Na1 Dy1 Cl6'
_cell_volume 314.43347220
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Dy Dy3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75603900 0.24396100 0.24396100 1
Cl Cl5 1 0.24396100 0.24396100 0.75603900 1
Cl Cl6 1 0.24396100 0.75603900 0.75603900 1
Cl Cl7 1 0.24396100 0.75603900 0.24396100 1
Cl Cl8 1 0.75603900 0.24396100 0.75603900 1
Cl Cl9 1 0.75603900 0.75603900 0.24396100 1
| # generated using pymatgen
data_Rb2NaDyCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.79434400
_cell_length_b 10.79434400
_cell_length_c 10.79434400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaDyCl6
_chemical_formula_sum 'Rb8 Na4 Dy4 Cl24'
_cell_volume 1257.73388836
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Dy Dy12 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy13 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy14 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24396100 0.00000000 1.0
Cl Cl17 1 0.74396100 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75603900 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74396100 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25603900 1.0
Cl Cl21 1 0.75603900 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74396100 0.50000000 1.0
Cl Cl23 1 0.74396100 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25603900 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24396100 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75603900 1.0
Cl Cl27 1 0.75603900 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24396100 0.50000000 1.0
Cl Cl29 1 0.24396100 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75603900 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24396100 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75603900 1.0
Cl Cl33 1 0.25603900 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74396100 0.00000000 1.0
Cl Cl35 1 0.24396100 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25603900 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74396100 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25603900 1.0
Cl Cl39 1 0.25603900 0.50000000 0.00000000 1.0
| [
[
2.203386242091075,
1.558029353355742,
3.8163769200000006
],
[
6.610158726273224,
4.674088060067229,
11.449130760000001
],
[
4.40677248418215,
3.1160587067114847,
7.63275384
],
[
0,
0,
0
],
[
3.2784668641046366,
4.711723817126889,
5.678471... | [
[
6.610158726273225,
0,
3.816376920000001
],
[
2.203386242091075,
6.232117413422971,
3.8163769200000006
],
[
0,
0,
7.6327538399999995
]
] | [
37,
37,
11,
66,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.464 | 5.1579 | 0 | 225 | 225 | [
"Cl",
"Dy",
"Na",
"Rb"
] |
mp-1223122 | mp-1223122 | La2SbAu3 | # generated using pymatgen
data_La2SbAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98289300
_cell_length_b 4.66031100
_cell_length_c 8.46835400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2SbAu3
_chemical_formula_sum 'La2 Sb1 Au3'
_cell_volume 157.18552264
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99135200 1
La La1 1 0.00000000 0.50000000 0.50954900 1
Sb Sb2 1 0.50000000 0.00000000 0.33593900 1
Au Au3 1 0.50000000 0.50000000 0.83622200 1
Au Au4 1 0.50000000 0.50000000 0.16067000 1
Au Au5 1 0.50000000 0.00000000 0.66626800 1
| # generated using pymatgen
data_La2SbAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98289300
_cell_length_b 4.66031100
_cell_length_c 8.46835400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2SbAu3
_chemical_formula_sum 'La2 Sb1 Au3'
_cell_volume 157.18552264
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99135200 1.0
La La1 1 0.00000000 0.50000000 0.50954900 1.0
Sb Sb2 1 0.50000000 0.00000000 0.33593900 1.0
Au Au3 1 0.50000000 0.50000000 0.83622200 1.0
Au Au4 1 0.50000000 0.50000000 0.16067000 1.0
Au Au5 1 0.50000000 0.00000000 0.66626800 1.0
| [
[
0,
0,
8.395119674607999
],
[
-1.4268087372953002e-16,
2.3301555,
4.3150413123460005
],
[
1.9914465,
0,
2.844850374406
],
[
1.9914464999999997,
2.3301555,
7.081423918588
],
[
1.9914464999999997,
2.3301555,
1.3606104371800003
],
[
1... | [
[
3.982893,
0,
2.4388185818981995e-16
],
[
-2.8536174745906004e-16,
4.660311,
2.8536174745906004e-16
],
[
0,
0,
8.468354
]
] | [
57,
57,
51,
79,
79,
79
] | [
1,
1,
1
] | -0.892476 | 0 | 0.032066 | 25 | 25 | [
"Au",
"La",
"Sb"
] |
mp-754783 | mp-754783 | Li3MnV4O12 | # generated using pymatgen
data_Li3MnV4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96085975
_cell_length_b 6.96085975
_cell_length_c 5.84011994
_cell_angle_alpha 74.16035117
_cell_angle_beta 74.16035117
_cell_angle_gamma 83.13341833
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnV4O12
_chemical_formula_sum 'Li3 Mn1 V4 O12'
_cell_volume 261.58260858
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90023700 0.09976300 0.50000000 1
Li Li1 1 0.75492800 0.24507200 0.00000000 1
Li Li2 1 0.23761600 0.76238400 0.50000000 1
Mn Mn3 1 0.08541100 0.91458900 0.00000000 1
V V4 1 0.79864400 0.60707900 0.52147600 1
V V5 1 0.60990500 0.80274500 0.02190200 1
V V6 1 0.39292100 0.20135600 0.47852400 1
V V7 1 0.19725500 0.39009500 0.97809800 1
O O8 1 0.98412900 0.77764700 0.39614900 1
O O9 1 0.89693300 0.37102800 0.58086200 1
O O10 1 0.79072800 0.97988900 0.91321300 1
O O11 1 0.64303300 0.63767800 0.31290300 1
O O12 1 0.62897200 0.10306700 0.41913800 1
O O13 1 0.64687200 0.64281800 0.80909200 1
O O14 1 0.36232200 0.35696700 0.68709700 1
O O15 1 0.36735300 0.89690500 0.08785500 1
O O16 1 0.35718200 0.35312800 0.19090800 1
O O17 1 0.22235300 0.01587100 0.60385100 1
O O18 1 0.10309500 0.63264700 0.91214500 1
O O19 1 0.02011100 0.20927200 0.08678700 1
| # generated using pymatgen
data_Li3MnV4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41600400
_cell_length_b 9.23694400
_cell_length_c 5.84011994
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.39598345
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnV4O12
_chemical_formula_sum 'Li6 Mn2 V8 O24'
_cell_volume 523.16521768
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.09976300 0.50000000 1.0
Li Li1 1 0.00000000 0.24507200 0.00000000 1.0
Li Li2 1 0.00000000 0.76238400 0.50000000 1.0
Li Li3 1 0.50000000 0.59976300 0.50000000 1.0
Li Li4 1 0.50000000 0.74507200 0.00000000 1.0
Li Li5 1 0.50000000 0.26238400 0.50000000 1.0
Mn Mn6 1 0.00000000 0.91458900 0.00000000 1.0
Mn Mn7 1 0.50000000 0.41458900 0.00000000 1.0
V V8 1 0.20286150 0.40421750 0.47852400 1.0
V V9 1 0.20632500 0.59642000 0.97809800 1.0
V V10 1 0.79713850 0.40421750 0.52147600 1.0
V V11 1 0.79367500 0.59642000 0.02190200 1.0
V V12 1 0.70286150 0.90421750 0.47852400 1.0
V V13 1 0.70632500 0.09642000 0.97809800 1.0
V V14 1 0.29713850 0.90421750 0.52147600 1.0
V V15 1 0.29367500 0.09642000 0.02190200 1.0
O O16 1 0.38088800 0.39675900 0.60385100 1.0
O O17 1 0.13398050 0.23704750 0.41913800 1.0
O O18 1 0.38530850 0.59458050 0.08678700 1.0
O O19 1 0.14035550 0.49732250 0.68709700 1.0
O O20 1 0.86601950 0.23704750 0.58086200 1.0
O O21 1 0.14484500 0.49797300 0.19090800 1.0
O O22 1 0.85964450 0.49732250 0.31290300 1.0
O O23 1 0.13212900 0.76477600 0.91214500 1.0
O O24 1 0.85515500 0.49797300 0.80909200 1.0
O O25 1 0.61911200 0.39675900 0.39614900 1.0
O O26 1 0.86787100 0.76477600 0.08785500 1.0
O O27 1 0.61469150 0.59458050 0.91321300 1.0
O O28 1 0.88088800 0.89675900 0.60385100 1.0
O O29 1 0.63398050 0.73704750 0.41913800 1.0
O O30 1 0.88530850 0.09458050 0.08678700 1.0
O O31 1 0.64035550 0.99732250 0.68709700 1.0
O O32 1 0.36601950 0.73704750 0.58086200 1.0
O O33 1 0.64484500 0.99797300 0.19090800 1.0
O O34 1 0.35964450 0.99732250 0.31290300 1.0
O O35 1 0.63212900 0.26477600 0.91214500 1.0
O O36 1 0.35515500 0.99797300 0.80909200 1.0
O O37 1 0.11911200 0.89675900 0.39614900 1.0
O O38 1 0.36787100 0.26477600 0.08785500 1.0
O O39 1 0.11469150 0.09458050 0.91321300 1.0
| [
[
4.3745248018225755,
6.02133452854384,
2.2406547543998596
],
[
1.3126766282066638,
5.049419245114947,
2.334181744316676
],
[
3.222352541608452,
1.5893208403281287,
6.301616868407938
],
[
5.766880289482734,
0.5712808998268879,
8.031444529772923
],
[
... | [
[
5.618366757739628,
0,
1.5940376059277588
],
[
1.7388103609968943,
6.688610364319441,
0.8322249587572279
],
[
0,
0,
6.960859750000001
]
] | [
3,
3,
3,
25,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.360618 | 0 | 0.063679 | 5 | 5 | [
"Li",
"Mn",
"O",
"V"
] |
mp-1219230 | mp-1219230 | Sm2VCo16 | # generated using pymatgen
data_Sm2VCo16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32439198
_cell_length_b 6.32439182
_cell_length_c 6.32439198
_cell_angle_alpha 82.93961829
_cell_angle_beta 82.93963192
_cell_angle_gamma 82.93961829
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2VCo16
_chemical_formula_sum 'Sm2 V1 Co16'
_cell_volume 247.64375116
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65661600 0.65661600 0.65661600 1
Sm Sm1 1 0.35063500 0.35063500 0.35063500 1
V V2 1 0.09130000 0.09130000 0.09130000 1
Co Co3 1 0.34324600 0.85112800 0.34324600 1
Co Co4 1 0.85112800 0.34324600 0.34324600 1
Co Co5 1 0.34324600 0.34324600 0.85112800 1
Co Co6 1 0.65739100 0.14818500 0.65739100 1
Co Co7 1 0.14818500 0.65739100 0.65739100 1
Co Co8 1 0.65739100 0.65739100 0.14818500 1
Co Co9 1 0.71021400 0.99829600 0.28858400 1
Co Co10 1 0.99829600 0.28858400 0.71021400 1
Co Co11 1 0.28858400 0.71021400 0.99829600 1
Co Co12 1 0.99829600 0.71021400 0.28858400 1
Co Co13 1 0.71021400 0.28858400 0.99829600 1
Co Co14 1 0.28858400 0.99829600 0.71021400 1
Co Co15 1 0.00099000 0.49998100 0.00099000 1
Co Co16 1 0.49998100 0.00099000 0.00099000 1
Co Co17 1 0.00099000 0.00099000 0.49998100 1
Co Co18 1 0.90471000 0.90471000 0.90471000 1
| # generated using pymatgen
data_Sm2VCo16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37634476
_cell_length_b 8.37634476
_cell_length_c 12.22668900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2VCo16
_chemical_formula_sum 'Sm6 V3 Co48'
_cell_volume 742.93117976
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.33333333 0.66666667 0.32328267 1.0
Sm Sm1 1 0.33333333 0.66666667 0.01730167 1.0
Sm Sm2 1 0.00000000 0.00000000 0.65661600 1.0
Sm Sm3 1 0.00000000 0.00000000 0.35063500 1.0
Sm Sm4 1 0.66666667 0.33333333 0.98994933 1.0
Sm Sm5 1 0.66666667 0.33333333 0.68396833 1.0
V V6 1 0.33333333 0.66666667 0.75796667 1.0
V V7 1 0.00000000 0.00000000 0.09130000 1.0
V V8 1 0.66666667 0.33333333 0.42463333 1.0
Co Co9 1 0.16403933 0.83596067 0.17920667 1.0
Co Co10 1 0.67192133 0.83596067 0.17920667 1.0
Co Co11 1 0.16403933 0.32807867 0.17920667 1.0
Co Co12 1 0.50306867 0.49693133 0.15432233 1.0
Co Co13 1 0.99386267 0.49693133 0.15432233 1.0
Co Co14 1 0.50306867 0.00613733 0.15432233 1.0
Co Co15 1 0.37784933 0.04378067 0.33236467 1.0
Co Co16 1 0.66593133 0.62215067 0.33236467 1.0
Co Co17 1 0.95621933 0.33406867 0.33236467 1.0
Co Co18 1 0.66593133 0.04378067 0.33236467 1.0
Co Co19 1 0.37784933 0.33406867 0.33236467 1.0
Co Co20 1 0.95621933 0.62215067 0.33236467 1.0
Co Co21 1 0.16700300 0.83299700 0.83398700 1.0
Co Co22 1 0.66599400 0.83299700 0.83398700 1.0
Co Co23 1 0.16700300 0.33400600 0.83398700 1.0
Co Co24 1 0.33333333 0.66666667 0.57137667 1.0
Co Co25 1 0.83070600 0.16929400 0.51254000 1.0
Co Co26 1 0.33858800 0.16929400 0.51254000 1.0
Co Co27 1 0.83070600 0.66141200 0.51254000 1.0
Co Co28 1 0.16973533 0.83026467 0.48765567 1.0
Co Co29 1 0.66052933 0.83026467 0.48765567 1.0
Co Co30 1 0.16973533 0.33947067 0.48765567 1.0
Co Co31 1 0.04451600 0.37711400 0.66569800 1.0
Co Co32 1 0.33259800 0.95548400 0.66569800 1.0
Co Co33 1 0.62288600 0.66740200 0.66569800 1.0
Co Co34 1 0.33259800 0.37711400 0.66569800 1.0
Co Co35 1 0.04451600 0.66740200 0.66569800 1.0
Co Co36 1 0.62288600 0.95548400 0.66569800 1.0
Co Co37 1 0.83366967 0.16633033 0.16732033 1.0
Co Co38 1 0.33266067 0.16633033 0.16732033 1.0
Co Co39 1 0.83366967 0.66733933 0.16732033 1.0
Co Co40 1 0.00000000 0.00000000 0.90471000 1.0
Co Co41 1 0.49737267 0.50262733 0.84587333 1.0
Co Co42 1 0.00525467 0.50262733 0.84587333 1.0
Co Co43 1 0.49737267 0.99474533 0.84587333 1.0
Co Co44 1 0.83640200 0.16359800 0.82098900 1.0
Co Co45 1 0.32719600 0.16359800 0.82098900 1.0
Co Co46 1 0.83640200 0.67280400 0.82098900 1.0
Co Co47 1 0.71118267 0.71044733 0.99903133 1.0
Co Co48 1 0.99926467 0.28881733 0.99903133 1.0
Co Co49 1 0.28955267 0.00073533 0.99903133 1.0
Co Co50 1 0.99926467 0.71044733 0.99903133 1.0
Co Co51 1 0.71118267 0.00073533 0.99903133 1.0
Co Co52 1 0.28955267 0.28881733 0.99903133 1.0
Co Co53 1 0.50033633 0.49966367 0.50065367 1.0
Co Co54 1 0.99932733 0.49966367 0.50065367 1.0
Co Co55 1 0.50033633 0.00067267 0.50065367 1.0
Co Co56 1 0.66666667 0.33333333 0.23804333 1.0
| [
[
2.3911404857469143,
2.14227693932878,
2.7055634975042113
],
[
4.521826705749379,
4.051207000638449,
5.116424296288767
],
[
6.327695406303791,
5.66912568660177,
7.159755696777009
],
[
1.3855913377598286,
4.097304909407351,
4.779833727286089
],
[
4... | [
[
6.276435014969167,
0,
0.7773643905864985
],
[
0.687024219435798,
6.238720905251205,
0.7773629171619444
],
[
0,
0,
6.32439198
]
] | [
62,
62,
23,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.086 | 0 | 0.009465 | 160 | 160 | [
"Co",
"Sm",
"V"
] |
mp-1205575 | mp-1205575 | Sr2ScOsO6 | # generated using pymatgen
data_Sr2ScOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72410718
_cell_length_b 5.72410718
_cell_length_c 5.72410718
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ScOsO6
_chemical_formula_sum 'Sr2 Sc1 Os1 O6'
_cell_volume 132.61977056
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sc Sc2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75654100 0.24345900 0.24345900 1
O O5 1 0.24345900 0.75654100 0.75654100 1
O O6 1 0.24345900 0.75654100 0.24345900 1
O O7 1 0.75654100 0.24345900 0.75654100 1
O O8 1 0.24345900 0.24345900 0.75654100 1
O O9 1 0.75654100 0.75654100 0.24345900 1
| # generated using pymatgen
data_Sr2ScOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09511001
_cell_length_b 8.09511001
_cell_length_c 8.09511001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ScOsO6
_chemical_formula_sum 'Sr8 Sc4 Os4 O24'
_cell_volume 530.47908351
_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
Sc Sc8 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc9 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc10 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc11 1 0.50000000 0.00000000 0.00000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.24345900 0.00000000 1.0
O O17 1 0.00000000 0.75654100 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.74345900 1.0
O O19 1 0.00000000 0.50000000 0.25654100 1.0
O O20 1 0.74345900 0.50000000 0.00000000 1.0
O O21 1 0.75654100 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.74345900 0.50000000 1.0
O O23 1 0.00000000 0.25654100 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.24345900 1.0
O O25 1 0.00000000 0.00000000 0.75654100 1.0
O O26 1 0.74345900 0.00000000 0.50000000 1.0
O O27 1 0.75654100 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.24345900 0.50000000 1.0
O O29 1 0.50000000 0.75654100 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.24345900 1.0
O O31 1 0.50000000 0.50000000 0.75654100 1.0
O O32 1 0.24345900 0.50000000 0.50000000 1.0
O O33 1 0.25654100 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.74345900 0.00000000 1.0
O O35 1 0.50000000 0.25654100 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.74345900 1.0
O O37 1 0.50000000 0.00000000 0.25654100 1.0
O O38 1 0.24345900 0.00000000 0.00000000 1.0
O O39 1 0.25654100 0.50000000 0.00000000 1.0
| [
[
4.957222231864905,
3.5052854560003857,
8.58616077
],
[
1.6524074106216344,
1.1684284853334608,
2.8620535899999995
],
[
3.3048148212432698,
2.3368569706669233,
5.72410718
],
[
0,
0,
0
],
[
2.4569943221867,
3.53585621889065,
4.2556389999356... | [
[
4.957222231864906,
0,
2.86205359
],
[
1.6524074106216338,
4.6737139413338475,
2.8620535900000004
],
[
0,
0,
5.72410718
]
] | [
38,
38,
21,
76,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.894615 | 0 | 0 | 225 | 225 | [
"O",
"Os",
"Sc",
"Sr"
] |
mp-1187438 | mp-1187438 | ThMgAu2 | # generated using pymatgen
data_ThMgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04931093
_cell_length_b 5.04931093
_cell_length_c 5.04931093
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThMgAu2
_chemical_formula_sum 'Th1 Mg1 Au2'
_cell_volume 91.02933016
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_ThMgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14080400
_cell_length_b 7.14080400
_cell_length_c 7.14080400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThMgAu2
_chemical_formula_sum 'Th4 Mg4 Au8'
_cell_volume 364.11732031
_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
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.00000000 0.50000000 0.50000000 1.0
Th Th2 1 0.50000000 0.00000000 0.50000000 1.0
Th Th3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.75000000 1.0
Au Au9 1 0.75000000 0.25000000 0.25000000 1.0
Au Au10 1 0.75000000 0.75000000 0.25000000 1.0
Au Au11 1 0.75000000 0.75000000 0.75000000 1.0
Au Au12 1 0.25000000 0.25000000 0.25000000 1.0
Au Au13 1 0.25000000 0.25000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.75000000 1.0
Au Au15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.91522102465762,
2.061372555192998,
5.049310929999999
],
[
4.37283153698643,
3.0920588327894967,
7.573966394999999
],
[
1.4576105123288101,
1.0306862775964993,
2.524655465
]
] | [
[
4.372831536986429,
0,
2.5246554649999995
],
[
1.4576105123288108,
4.122745110385996,
2.5246554649999995
],
[
0,
0,
5.04931093
]
] | [
90,
12,
79,
79
] | [
1,
1,
1
] | -0.674279 | 0 | 0 | 225 | 225 | [
"Au",
"Mg",
"Th"
] |
mp-5641 | mp-5641 | Tm(MnGe)6 | # generated using pymatgen
data_Tm(MnGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16700064
_cell_length_b 5.16700064
_cell_length_c 8.13119600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000819
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(MnGe)6
_chemical_formula_sum 'Tm1 Mn6 Ge6'
_cell_volume 188.00182113
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.00000000 0.50000000 0.74959900 1
Mn Mn2 1 0.50000000 0.00000000 0.25040100 1
Mn Mn3 1 0.50000000 0.50000000 0.25040100 1
Mn Mn4 1 0.00000000 0.50000000 0.25040100 1
Mn Mn5 1 0.50000000 0.00000000 0.74959900 1
Mn Mn6 1 0.50000000 0.50000000 0.74959900 1
Ge Ge7 1 0.00000000 0.00000000 0.65666300 1
Ge Ge8 1 0.33333300 0.66666700 0.50000000 1
Ge Ge9 1 0.66666700 0.33333300 0.50000000 1
Ge Ge10 1 0.33333300 0.66666700 0.00000000 1
Ge Ge11 1 0.66666700 0.33333300 0.00000000 1
Ge Ge12 1 0.00000000 0.00000000 0.34333700 1
| # generated using pymatgen
data_Tm(MnGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16700064
_cell_length_b 5.16700064
_cell_length_c 8.13119600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(MnGe)6
_chemical_formula_sum 'Tm1 Mn6 Ge6'
_cell_volume 188.00183667
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.74959900 1.0
Mn Mn2 1 0.50000000 0.00000000 0.25040100 1.0
Mn Mn3 1 0.50000000 0.50000000 0.25040100 1.0
Mn Mn4 1 0.00000000 0.50000000 0.25040100 1.0
Mn Mn5 1 0.50000000 0.00000000 0.74959900 1.0
Mn Mn6 1 0.50000000 0.50000000 0.74959900 1.0
Ge Ge7 1 0.00000000 0.00000000 0.65666300 1.0
Ge Ge8 1 0.33333333 0.66666667 0.50000000 1.0
Ge Ge9 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge10 1 0.33333333 0.66666667 0.00000000 1.0
Ge Ge11 1 0.66666667 0.33333333 0.00000000 1.0
Ge Ge12 1 0.00000000 0.00000000 0.34333700 1.0
| [
[
0,
0,
0
],
[
-1.2917500000919102,
2.2373770001281974,
2.0360596095959997
],
[
1.291750000091911,
2.237377000128198,
6.095136390404001
],
[
2.5835000001838218,
3.9523555258432854e-16,
6.095136390404
],
[
-1.2917500000919102,
2.2373770001281974... | [
[
5.167000000367644,
0,
1.4636919743115007e-15
],
[
-2.583500000183821,
4.474754000256395,
3.163875397484163e-16
],
[
0,
0,
8.131196
]
] | [
69,
25,
25,
25,
25,
25,
25,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.324177 | 0 | 0 | 191 | 191 | [
"Ge",
"Mn",
"Tm"
] |
mp-1228906 | mp-1228906 | AlCrFe2 | # generated using pymatgen
data_AlCrFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82278100
_cell_length_b 2.82278100
_cell_length_c 5.72579800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCrFe2
_chemical_formula_sum 'Al1 Cr1 Fe2'
_cell_volume 45.62368852
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.50000000 1
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1
Fe Fe2 1 0.50000000 0.50000000 0.24116400 1
Fe Fe3 1 0.50000000 0.50000000 0.75883600 1
| # generated using pymatgen
data_AlCrFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82278100
_cell_length_b 2.82278100
_cell_length_c 5.72579800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCrFe2
_chemical_formula_sum 'Al1 Cr1 Fe2'
_cell_volume 45.62368852
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe2 1 0.50000000 0.50000000 0.24116400 1.0
Fe Fe3 1 0.50000000 0.50000000 0.75883600 1.0
| [
[
0,
0,
2.862899
],
[
0,
0,
0
],
[
1.4113905,
1.4113905,
1.3808563488720003
],
[
1.4113905,
1.4113905,
4.344941651128
]
] | [
[
2.822781,
0,
1.7284548581719823e-16
],
[
-1.7284548581719823e-16,
2.822781,
1.7284548581719823e-16
],
[
0,
0,
5.725798
]
] | [
13,
24,
26,
26
] | [
1,
1,
1
] | -0.157036 | 0 | 0.024139 | 123 | 123 | [
"Al",
"Cr",
"Fe"
] |
mp-984 | mp-984 | BN | # generated using pymatgen
data_BN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51242846
_cell_length_b 2.51242846
_cell_length_c 7.70726500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001201
_symmetry_Int_Tables_number 1
_chemical_formula_structural BN
_chemical_formula_sum 'B2 N2'
_cell_volume 42.13260173
_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
B B0 1 0.33333300 0.66666700 0.25000000 1
B B1 1 0.66666700 0.33333300 0.75000000 1
N N2 1 0.33333300 0.66666700 0.75000000 1
N N3 1 0.66666700 0.33333300 0.25000000 1
| # generated using pymatgen
data_BN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51242846
_cell_length_b 2.51242846
_cell_length_c 7.70726500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BN
_chemical_formula_sum 'B2 N2'
_cell_volume 42.13260696
_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
B B0 1 0.33333333 0.66666667 0.25000000 1.0
B B1 1 0.66666667 0.33333333 0.75000000 1.0
N N2 1 0.33333333 0.66666667 0.75000000 1.0
N N3 1 0.66666667 0.33333333 0.25000000 1.0
| [
[
1.2562140019580592,
0.7252756677370252,
5.780448750000001
],
[
-1.299859480761952e-16,
1.4505513354740507,
1.926816250000001
],
[
1.2562140019580592,
0.7252756677370252,
1.9268162500000012
],
[
-1.299859480761952e-16,
1.4505513354740507,
5.78044875
]
] | [
[
2.512428003916119,
0,
7.117129291863421e-16
],
[
-1.25621400195806,
2.175827003211076,
1.5384187358128574e-16
],
[
0,
0,
7.707265
]
] | [
5,
5,
7,
7
] | [
1,
1,
1
] | -1.46138 | 4.4938 | 0 | 194 | 194 | [
"B",
"N"
] |
mp-1189260 | mp-1189260 | Nb3CrS6 | # generated using pymatgen
data_Nb3CrS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80475673
_cell_length_b 5.80475673
_cell_length_c 12.19620700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000830
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3CrS6
_chemical_formula_sum 'Nb6 Cr2 S12'
_cell_volume 355.89626429
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.50000000 1
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1
Nb Nb2 1 0.33333300 0.66666700 0.99716600 1
Nb Nb3 1 0.66666700 0.33333300 0.00283400 1
Nb Nb4 1 0.66666700 0.33333300 0.49716600 1
Nb Nb5 1 0.33333300 0.66666700 0.50283400 1
Cr Cr6 1 0.33333300 0.66666700 0.25000000 1
Cr Cr7 1 0.66666700 0.33333300 0.75000000 1
S S8 1 0.33194500 0.33463900 0.37000500 1
S S9 1 0.66536100 0.99730500 0.37000500 1
S S10 1 0.00269500 0.66805500 0.37000500 1
S S11 1 0.33463900 0.33194500 0.62999500 1
S S12 1 0.99730500 0.66536100 0.62999500 1
S S13 1 0.66805500 0.00269500 0.62999500 1
S S14 1 0.66805500 0.66536100 0.87000500 1
S S15 1 0.33463900 0.00269500 0.87000500 1
S S16 1 0.99730500 0.33194500 0.87000500 1
S S17 1 0.66536100 0.66805500 0.12999500 1
S S18 1 0.00269500 0.33463900 0.12999500 1
S S19 1 0.33194500 0.99730500 0.12999500 1
| # generated using pymatgen
data_Nb3CrS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80475673
_cell_length_b 5.80475673
_cell_length_c 12.19620700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3CrS6
_chemical_formula_sum 'Nb6 Cr2 S12'
_cell_volume 355.89629425
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb2 1 0.33333333 0.66666667 0.99716600 1.0
Nb Nb3 1 0.66666667 0.33333333 0.00283400 1.0
Nb Nb4 1 0.66666667 0.33333333 0.49716600 1.0
Nb Nb5 1 0.33333333 0.66666667 0.50283400 1.0
Cr Cr6 1 0.33333333 0.66666667 0.25000000 1.0
Cr Cr7 1 0.66666667 0.33333333 0.75000000 1.0
S S8 1 0.33194500 0.33463900 0.37000500 1.0
S S9 1 0.66536100 0.99730600 0.37000500 1.0
S S10 1 0.00269400 0.66805500 0.37000500 1.0
S S11 1 0.33463900 0.33194500 0.62999500 1.0
S S12 1 0.99730600 0.66536100 0.62999500 1.0
S S13 1 0.66805500 0.00269400 0.62999500 1.0
S S14 1 0.66805500 0.66536100 0.87000500 1.0
S S15 1 0.33463900 0.00269400 0.87000500 1.0
S S16 1 0.99730600 0.33194500 0.87000500 1.0
S S17 1 0.66536100 0.66805500 0.12999500 1.0
S S18 1 0.00269400 0.33463900 0.12999500 1.0
S S19 1 0.33194500 0.99730600 0.12999500 1.0
| [
[
0,
0,
6.0981035
],
[
0,
0,
0
],
[
2.902378000883693,
1.6756890003971059,
0.03456405063800261
],
[
-1.2031816285661957e-15,
3.351378000794212,
12.161642949362
],
[
-1.2031816285661957e-15,
3.351378000794212,
6.132667550638001
],
[
... | [
[
5.804756001767386,
0,
1.6443535459684344e-15
],
[
-2.902378000883694,
5.027067001191317,
3.5543883746117786e-16
],
[
0,
0,
12.196207
]
] | [
41,
41,
41,
41,
41,
41,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.382645 | 0 | 0 | 182 | 182 | [
"Cr",
"Nb",
"S"
] |
mp-1183564 | mp-1183564 | CaNdAu2 | # generated using pymatgen
data_CaNdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19843692
_cell_length_b 5.19843692
_cell_length_c 5.19843692
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaNdAu2
_chemical_formula_sum 'Ca1 Nd1 Au2'
_cell_volume 99.33523837
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Nd Nd1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_CaNdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35170000
_cell_length_b 7.35170000
_cell_length_c 7.35170000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaNdAu2
_chemical_formula_sum 'Ca4 Nd4 Au8'
_cell_volume 397.34095273
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
Nd Nd4 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd5 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd6 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.75000000 1.0
Au Au9 1 0.75000000 0.25000000 0.25000000 1.0
Au Au10 1 0.75000000 0.75000000 0.25000000 1.0
Au Au11 1 0.75000000 0.75000000 0.75000000 1.0
Au Au12 1 0.25000000 0.25000000 0.25000000 1.0
Au Au13 1 0.25000000 0.25000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.75000000 1.0
Au Au15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
3.0013189551272883,
2.1222529856742285,
5.19843692
],
[
0,
0,
0
],
[
4.501978432690933,
3.1833794785113434,
7.79765538
],
[
1.5006594775636442,
1.0611264928371142,
2.59921846
]
] | [
[
4.501978432690933,
0,
2.5992184600000003
],
[
1.5006594775636446,
4.244505971348459,
2.5992184600000003
],
[
0,
0,
5.19843692
]
] | [
20,
60,
79,
79
] | [
1,
1,
1
] | -0.80775 | 0 | 0.0017 | 225 | 225 | [
"Au",
"Ca",
"Nd"
] |
mp-1114555 | mp-1114555 | KRb2TlCl6 | # generated using pymatgen
data_KRb2TlCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92143867
_cell_length_b 7.92143867
_cell_length_c 7.92143867
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2TlCl6
_chemical_formula_sum 'K1 Rb2 Tl1 Cl6'
_cell_volume 351.47722953
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Rb Rb2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76652300 0.23347700 0.23347700 1
Cl Cl5 1 0.23347700 0.23347700 0.76652300 1
Cl Cl6 1 0.23347700 0.76652300 0.76652300 1
Cl Cl7 1 0.23347700 0.76652300 0.23347700 1
Cl Cl8 1 0.76652300 0.23347700 0.76652300 1
Cl Cl9 1 0.76652300 0.76652300 0.23347700 1
| # generated using pymatgen
data_KRb2TlCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.20260600
_cell_length_b 11.20260600
_cell_length_c 11.20260600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2TlCl6
_chemical_formula_sum 'K4 Rb8 Tl4 Cl24'
_cell_volume 1405.90891836
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.00000000 1.0
K K1 1 0.00000000 0.00000000 0.50000000 1.0
K K2 1 0.50000000 0.50000000 0.50000000 1.0
K K3 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb4 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb8 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb9 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb11 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23347700 0.00000000 1.0
Cl Cl17 1 0.73347700 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76652300 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73347700 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26652300 1.0
Cl Cl21 1 0.76652300 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73347700 0.50000000 1.0
Cl Cl23 1 0.73347700 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26652300 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23347700 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76652300 1.0
Cl Cl27 1 0.76652300 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23347700 0.50000000 1.0
Cl Cl29 1 0.23347700 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76652300 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23347700 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76652300 1.0
Cl Cl33 1 0.26652300 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73347700 0.00000000 1.0
Cl Cl35 1 0.23347700 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26652300 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73347700 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26652300 1.0
Cl Cl39 1 0.26652300 0.50000000 0.00000000 1.0
| [
[
4.57344474849361,
3.2339137950418353,
7.921438669999997
],
[
2.286722374246808,
1.6169568975209176,
3.960719335
],
[
6.860167122740415,
4.850870692562754,
11.882158004999997
],
[
0,
0,
0
],
[
3.354516533790848,
4.957738607833707,
5.810193... | [
[
6.860167122740417,
0,
3.960719334999999
],
[
2.286722374246804,
6.467827590083673,
3.9607193349999985
],
[
0,
0,
7.921438669999999
]
] | [
19,
37,
37,
81,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.812995 | 2.43 | 0.036306 | 225 | 225 | [
"Cl",
"K",
"Rb",
"Tl"
] |
mp-1224089 | mp-1224089 | Ho(CrFe5)2 | # generated using pymatgen
data_Ho(CrFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67471300
_cell_length_b 6.38185971
_cell_length_c 6.38185971
_cell_angle_alpha 97.32050683
_cell_angle_beta 111.48452895
_cell_angle_gamma 68.51547105
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(CrFe5)2
_chemical_formula_sum 'Ho1 Cr2 Fe10'
_cell_volume 164.84832368
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cr Cr1 1 0.00000000 0.36770900 0.36770900 1
Cr Cr2 1 0.00000000 0.63229100 0.63229100 1
Fe Fe3 1 0.72518600 0.77481400 0.22518600 1
Fe Fe4 1 0.27481400 0.22518600 0.77481400 1
Fe Fe5 1 0.50000000 0.77213700 0.77213700 1
Fe Fe6 1 0.50000000 0.22786300 0.22786300 1
Fe Fe7 1 0.50000000 0.00000000 0.50000000 1
Fe Fe8 1 0.00000000 0.00000000 0.50000000 1
Fe Fe9 1 0.50000000 0.50000000 0.00000000 1
Fe Fe10 1 0.00000000 0.50000000 0.00000000 1
Fe Fe11 1 0.64096500 0.35903500 0.64096500 1
Fe Fe12 1 0.35903500 0.64096500 0.35903500 1
| # generated using pymatgen
data_Ho(CrFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67471300
_cell_length_b 8.36555200
_cell_length_c 8.43072600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(CrFe5)2
_chemical_formula_sum 'Ho2 Cr4 Fe20'
_cell_volume 329.69664738
_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
Cr Cr2 1 0.00000000 0.00000000 0.36770900 1.0
Cr Cr3 1 0.00000000 0.00000000 0.63229100 1.0
Cr Cr4 1 0.50000000 0.50000000 0.86770900 1.0
Cr Cr5 1 0.50000000 0.50000000 0.13229100 1.0
Fe Fe6 1 0.00000000 0.27481400 0.50000000 1.0
Fe Fe7 1 0.00000000 0.72518600 0.50000000 1.0
Fe Fe8 1 0.50000000 0.00000000 0.77213700 1.0
Fe Fe9 1 0.50000000 0.00000000 0.22786300 1.0
Fe Fe10 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe11 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe12 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe13 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe14 1 0.50000000 0.85903500 0.50000000 1.0
Fe Fe15 1 0.50000000 0.14096500 0.50000000 1.0
Fe Fe16 1 0.50000000 0.77481400 0.00000000 1.0
Fe Fe17 1 0.50000000 0.22518600 0.00000000 1.0
Fe Fe18 1 0.00000000 0.50000000 0.27213700 1.0
Fe Fe19 1 0.00000000 0.50000000 0.72786300 1.0
Fe Fe20 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe21 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe22 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe23 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe24 1 0.00000000 0.35903500 0.00000000 1.0
Fe Fe25 1 0.00000000 0.64096500 0.00000000 1.0
| [
[
0,
0,
0
],
[
3.543942571303262,
2.1835468371313924,
3.759769889619893
],
[
2.964024434702791,
3.7547000840247193,
5.233143785741104
],
[
3.8470512669690593,
4.601036849968651,
2.9896734789707833
],
[
2.6609157390369935,
1.33721007118746,
... | [
[
4.349897315356987,
0,
1.7121141837561735
],
[
2.1580696906490657,
5.938246921156111,
0.898939414979173
],
[
0,
0,
6.38186007662565
]
] | [
67,
24,
24,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.00011 | 0 | 0.025824 | 71 | 71 | [
"Cr",
"Fe",
"Ho"
] |
mp-1111650 | mp-1111650 | K2NaBiF6 | # generated using pymatgen
data_K2NaBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42188156
_cell_length_b 6.42188156
_cell_length_c 6.42188156
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaBiF6
_chemical_formula_sum 'K2 Na1 Bi1 F6'
_cell_volume 187.27158103
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.75067100 0.24932900 0.24932900 1
F F5 1 0.24932900 0.24932900 0.75067100 1
F F6 1 0.24932900 0.75067100 0.75067100 1
F F7 1 0.24932900 0.75067100 0.24932900 1
F F8 1 0.75067100 0.24932900 0.75067100 1
F F9 1 0.75067100 0.75067100 0.24932900 1
| # generated using pymatgen
data_K2NaBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.08191200
_cell_length_b 9.08191200
_cell_length_c 9.08191200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaBiF6
_chemical_formula_sum 'K8 Na4 Bi4 F24'
_cell_volume 749.08632367
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.24932900 0.00000000 1.0
F F17 1 0.74932900 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.75067100 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.74932900 1.0
F F20 1 0.00000000 0.50000000 0.25067100 1.0
F F21 1 0.75067100 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.74932900 0.50000000 1.0
F F23 1 0.74932900 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.25067100 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.24932900 1.0
F F26 1 0.00000000 0.00000000 0.75067100 1.0
F F27 1 0.75067100 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.24932900 0.50000000 1.0
F F29 1 0.24932900 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.75067100 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.24932900 1.0
F F32 1 0.50000000 0.50000000 0.75067100 1.0
F F33 1 0.25067100 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.74932900 0.00000000 1.0
F F35 1 0.24932900 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.25067100 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.74932900 1.0
F F38 1 0.50000000 0.00000000 0.25067100 1.0
F F39 1 0.25067100 0.50000000 0.00000000 1.0
| [
[
1.8538375236849447,
1.3108610842157038,
3.2109407799999987
],
[
5.561512571054839,
3.932583252647108,
9.632822339999999
],
[
3.707675047369892,
2.621722168431406,
6.421881559999999
],
[
0,
0,
0
],
[
2.7782684355706326,
3.9361016037971437,
... | [
[
5.561512571054841,
0,
3.210940779999999
],
[
1.8538375236849454,
5.243444336862811,
3.2109407800000005
],
[
0,
0,
6.421881559999999
]
] | [
19,
19,
11,
83,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.898829 | 4.8319 | 0.041179 | 225 | 225 | [
"Bi",
"F",
"K",
"Na"
] |
mp-1218241 | mp-1218241 | SrLa3MgAlO8 | # generated using pymatgen
data_SrLa3MgAlO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88233845
_cell_length_b 6.88233845
_cell_length_c 5.43734600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.23565061
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLa3MgAlO8
_chemical_formula_sum 'Sr1 La3 Mg1 Al1 O8'
_cell_volume 187.63503870
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14235100 0.85764900 0.50000000 1
La La1 1 0.63801900 0.36198100 0.00000000 1
La La2 1 0.35940800 0.64059200 0.00000000 1
La La3 1 0.86168800 0.13831200 0.50000000 1
Mg Mg4 1 0.00395700 0.99604300 0.00000000 1
Al Al5 1 0.49734400 0.50265600 0.50000000 1
O O6 1 0.82382900 0.17617100 0.00000000 1
O O7 1 0.33776800 0.66223200 0.50000000 1
O O8 1 0.67033500 0.32966500 0.50000000 1
O O9 1 0.17502300 0.82497700 0.00000000 1
O O10 1 0.73675300 0.74161500 0.74361900 1
O O11 1 0.25838500 0.26324700 0.25638100 1
O O12 1 0.25838500 0.26324700 0.74361900 1
O O13 1 0.73675300 0.74161500 0.25638100 1
| # generated using pymatgen
data_SrLa3MgAlO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46268200
_cell_length_b 12.63429600
_cell_length_c 5.43734600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLa3MgAlO8
_chemical_formula_sum 'Sr2 La6 Mg2 Al2 O16'
_cell_volume 375.27007762
_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 0.35764900 0.50000000 1.0
Sr Sr1 1 0.00000000 0.85764900 0.50000000 1.0
La La2 1 0.00000000 0.36198100 0.00000000 1.0
La La3 1 0.50000000 0.14059200 0.00000000 1.0
La La4 1 0.00000000 0.13831200 0.50000000 1.0
La La5 1 0.50000000 0.86198100 0.00000000 1.0
La La6 1 0.00000000 0.64059200 0.00000000 1.0
La La7 1 0.50000000 0.63831200 0.50000000 1.0
Mg Mg8 1 0.50000000 0.49604300 0.00000000 1.0
Mg Mg9 1 0.00000000 0.99604300 0.00000000 1.0
Al Al10 1 0.50000000 0.00265600 0.50000000 1.0
Al Al11 1 0.00000000 0.50265600 0.50000000 1.0
O O12 1 0.00000000 0.17617100 0.00000000 1.0
O O13 1 0.50000000 0.16223200 0.50000000 1.0
O O14 1 0.00000000 0.32966500 0.50000000 1.0
O O15 1 0.50000000 0.32497700 0.00000000 1.0
O O16 1 0.26081600 0.00243100 0.25638100 1.0
O O17 1 0.73918400 0.00243100 0.74361900 1.0
O O18 1 0.73918400 0.00243100 0.25638100 1.0
O O19 1 0.26081600 0.00243100 0.74361900 1.0
O O20 1 0.50000000 0.67617100 0.00000000 1.0
O O21 1 0.00000000 0.66223200 0.50000000 1.0
O O22 1 0.50000000 0.82966500 0.50000000 1.0
O O23 1 0.00000000 0.82497700 0.00000000 1.0
O O24 1 0.76081600 0.50243100 0.25638100 1.0
O O25 1 0.23918400 0.50243100 0.74361900 1.0
O O26 1 0.23918400 0.50243100 0.25638100 1.0
O O27 1 0.76081600 0.50243100 0.74361900 1.0
| [
[
2.7186730000000017,
4.30031759683579,
3.0635975234321813
],
[
6.948853657307696e-16,
1.8150003836303843,
4.197801023028016
],
[
1.2297275442749903e-15,
3.2119772191097202,
0.5464430411378294
],
[
2.7186730000000003,
0.6935069328519607,
1.6039688687998845... | [
[
5.437346,
0,
3.329414187378332e-16
],
[
1.9196735898590527e-15,
5.014076384203549,
-2.1679328083818885
],
[
0,
0,
6.88233845
]
] | [
38,
57,
57,
57,
12,
13,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.570451 | 2.8049 | 0.032495 | 38 | 38 | [
"Al",
"La",
"Mg",
"O",
"Sr"
] |
mp-1114684 | mp-1114684 | Rb2ScTlF6 | # generated using pymatgen
data_Rb2ScTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64618856
_cell_length_b 6.64618856
_cell_length_c 6.64618856
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ScTlF6
_chemical_formula_sum 'Rb2 Sc1 Tl1 F6'
_cell_volume 207.58835044
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.78332700 0.21667300 0.21667300 1
F F5 1 0.21667300 0.21667300 0.78332700 1
F F6 1 0.21667300 0.78332700 0.78332700 1
F F7 1 0.21667300 0.78332700 0.21667300 1
F F8 1 0.78332700 0.21667300 0.78332700 1
F F9 1 0.78332700 0.78332700 0.21667300 1
| # generated using pymatgen
data_Rb2ScTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.39913000
_cell_length_b 9.39913000
_cell_length_c 9.39913000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ScTlF6
_chemical_formula_sum 'Rb8 Sc4 Tl4 F24'
_cell_volume 830.35340165
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc8 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc9 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc10 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc11 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl12 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.00000000 0.00000000 1.0
F F16 1 0.00000000 0.21667300 0.00000000 1.0
F F17 1 0.71667300 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.78332700 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.71667300 1.0
F F20 1 0.00000000 0.50000000 0.28332700 1.0
F F21 1 0.78332700 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.71667300 0.50000000 1.0
F F23 1 0.71667300 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.28332700 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.21667300 1.0
F F26 1 0.00000000 0.00000000 0.78332700 1.0
F F27 1 0.78332700 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.21667300 0.50000000 1.0
F F29 1 0.21667300 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.78332700 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.21667300 1.0
F F32 1 0.50000000 0.50000000 0.78332700 1.0
F F33 1 0.28332700 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.71667300 0.00000000 1.0
F F35 1 0.21667300 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.28332700 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.71667300 1.0
F F38 1 0.50000000 0.00000000 0.28332700 1.0
F F39 1 0.28332700 0.50000000 0.00000000 1.0
| [
[
1.9185893771005056,
1.3566475588602414,
3.3230942799999994
],
[
5.755768131301517,
4.069942676580724,
9.969282839999998
],
[
0,
0,
0
],
[
3.837178754201011,
2.7132951177204827,
6.646188559999999
],
[
2.7500024093095017,
4.250794649357265,
... | [
[
5.755768131301517,
0,
3.323094279999999
],
[
1.9185893771005054,
5.426590235440965,
3.3230942800000003
],
[
0,
0,
6.64618856
]
] | [
37,
37,
21,
81,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.328535 | 4.9932 | 0.012142 | 225 | 225 | [
"F",
"Rb",
"Sc",
"Tl"
] |
mp-865076 | mp-865076 | NaCd2Pt | # generated using pymatgen
data_NaCd2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79406801
_cell_length_b 4.79406801
_cell_length_c 4.79406801
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCd2Pt
_chemical_formula_sum 'Na1 Cd2 Pt1'
_cell_volume 77.91078402
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Cd Cd1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.25000000 0.25000000 0.25000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_NaCd2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77983600
_cell_length_b 6.77983600
_cell_length_c 6.77983600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCd2Pt
_chemical_formula_sum 'Na4 Cd8 Pt4'
_cell_volume 311.64313591
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.50000000 0.00000000 1.0
Na Na1 1 0.00000000 0.00000000 0.50000000 1.0
Na Na2 1 0.50000000 0.50000000 0.50000000 1.0
Na Na3 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd4 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd5 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd6 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd7 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd9 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd10 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd11 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt12 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.7678564560868733,
1.9571700694499943,
4.794068009999999
],
[
1.3839282280434364,
0.9785850347249962,
2.397034004999999
],
[
4.15178468413031,
2.9357551041749916,
7.191102014999999
],
[
0,
0,
0
]
] | [
[
4.151784684130311,
0,
2.3970340049999996
],
[
1.3839282280434362,
3.9143401388999886,
2.3970340049999996
],
[
0,
0,
4.79406801
]
] | [
11,
48,
48,
78
] | [
1,
1,
1
] | -0.254224 | 0 | 0 | 225 | 225 | [
"Na",
"Cd",
"Pt"
] |
mp-1215281 | mp-1215281 | ZrNbV | # generated using pymatgen
data_ZrNbV
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40862284
_cell_length_b 5.40768968
_cell_length_c 8.69585900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.76481155
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNbV
_chemical_formula_sum 'Zr4 Nb4 V4'
_cell_volume 221.94085338
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.33314800 0.33315600 0.55737100 1
Zr Zr1 1 0.66730900 0.66731000 0.42957700 1
Zr Zr2 1 0.66730900 0.66731000 0.07042300 1
Zr Zr3 1 0.33314800 0.33315600 0.94262900 1
Nb Nb4 1 0.99761400 0.99754100 0.48723700 1
Nb Nb5 1 0.99761400 0.99754100 0.01276300 1
Nb Nb6 1 0.82920200 0.34442600 0.75000000 1
Nb Nb7 1 0.34444800 0.82919600 0.75000000 1
V V8 1 0.83076500 0.83078900 0.75000000 1
V V9 1 0.17675400 0.64637200 0.25000000 1
V V10 1 0.64633500 0.17680100 0.25000000 1
V V11 1 0.17635500 0.17640100 0.25000000 1
| # generated using pymatgen
data_ZrNbV
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47055435
_cell_length_b 9.33089773
_cell_length_c 8.69585900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNbV
_chemical_formula_sum 'Zr8 Nb8 V8'
_cell_volume 443.88171559
_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
Zr Zr0 1 0.00000000 0.66685200 0.19262900 1.0
Zr Zr1 1 0.00000000 0.33269450 0.32042300 1.0
Zr Zr2 1 0.00000000 0.33269450 0.67957700 1.0
Zr Zr3 1 0.00000000 0.66685200 0.80737100 1.0
Zr Zr4 1 0.50000000 0.16685200 0.19262900 1.0
Zr Zr5 1 0.50000000 0.83269450 0.32042300 1.0
Zr Zr6 1 0.50000000 0.83269450 0.67957700 1.0
Zr Zr7 1 0.50000000 0.16685200 0.80737100 1.0
Nb Nb8 1 0.00000000 0.00242650 0.26276300 1.0
Nb Nb9 1 0.00000000 0.00242650 0.73723700 1.0
Nb Nb10 1 0.24239200 0.41319000 0.00000000 1.0
Nb Nb11 1 0.75760800 0.41319000 0.00000000 1.0
Nb Nb12 1 0.50000000 0.50242650 0.26276300 1.0
Nb Nb13 1 0.50000000 0.50242650 0.73723700 1.0
Nb Nb14 1 0.74239200 0.91319000 0.00000000 1.0
Nb Nb15 1 0.25760800 0.91319000 0.00000000 1.0
V V16 1 0.00000000 0.16922700 0.00000000 1.0
V V17 1 0.76519500 0.58844100 0.50000000 1.0
V V18 1 0.23480500 0.58844100 0.50000000 1.0
V V19 1 0.00000000 0.82362600 0.50000000 1.0
V V20 1 0.50000000 0.66922700 0.00000000 1.0
V V21 1 0.26519500 0.08844100 0.50000000 1.0
V V22 1 0.73480500 0.08844100 0.50000000 1.0
V V23 1 0.50000000 0.32362600 0.50000000 1.0
| [
[
0.040082690846531106,
3.1473312861033484,
4.846819626689
],
[
2.729786152054853,
1.5701966746819513,
3.7355410216430007
],
[
2.729786152054853,
1.5701966746819513,
0.6123884783570004
],
[
0.040082690846531106,
3.1473312861033484,
8.196968873311
],
[
... | [
[
5.40768968,
0,
3.3112549286970873e-16
],
[
-2.641548007929119,
4.719684856764842,
3.3118263244006334e-16
],
[
0,
0,
8.695859
]
] | [
40,
40,
40,
40,
41,
41,
41,
41,
23,
23,
23,
23
] | [
1,
1,
1
] | 0.021568 | 0 | 0.021568 | 38 | 38 | [
"Nb",
"V",
"Zr"
] |
mp-604884 | mp-604884 | BN | # generated using pymatgen
data_BN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51297955
_cell_length_b 2.51297955
_cell_length_c 7.08153600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998816
_symmetry_Int_Tables_number 1
_chemical_formula_structural BN
_chemical_formula_sum 'B2 N2'
_cell_volume 38.72898005
_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
B B0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.33333300 0.66666700 0.50000000 1
N N2 1 0.33333300 0.66666700 0.00000000 1
N N3 1 0.66666700 0.33333300 0.50000000 1
| # generated using pymatgen
data_BN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51297955
_cell_length_b 2.51297955
_cell_length_c 7.08153600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BN
_chemical_formula_sum 'B2 N2'
_cell_volume 38.72897542
_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
B B0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.33333333 0.66666667 0.50000000 1.0
N N2 1 0.33333333 0.66666667 0.00000000 1.0
N N3 1 0.66666667 0.33333333 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.2564899998633345,
0.725434666555288,
3.5407680000000004
],
[
1.2564899998633345,
0.725434666555288,
7.081536000000001
],
[
-5.370881517206983e-16,
1.4508693331105762,
3.5407680000000004
]
] | [
[
2.512979999726669,
0,
7.118692968731426e-16
],
[
-1.2564899998633354,
2.176303999665864,
1.538756181115128e-16
],
[
0,
0,
7.081536
]
] | [
5,
5,
7,
7
] | [
1,
1,
1
] | -1.457242 | 4.422 | 0.004139 | 187 | 187 | [
"B",
"N"
] |
mp-1067154 | mp-1067154 | KNO2 | # generated using pymatgen
data_KNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91315757
_cell_length_b 4.91315757
_cell_length_c 4.91315757
_cell_angle_alpha 130.22975647
_cell_angle_beta 107.98012277
_cell_angle_gamma 92.60548902
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNO2
_chemical_formula_sum 'K1 N1 O2'
_cell_volume 81.08169012
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00931500 0.00931500 0.00000000 1
N N1 1 0.50839800 0.50839800 0.00000000 1
O O2 1 0.79637500 0.60997800 0.18639700 1
O O3 1 0.42358200 0.60997800 0.81360300 1
| # generated using pymatgen
data_KNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13491600
_cell_length_b 5.77714200
_cell_length_c 6.78848800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNO2
_chemical_formula_sum 'K2 N2 O4'
_cell_volume 162.16337996
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00931500 1.0
K K1 1 0.50000000 0.50000000 0.50931500 1.0
N N2 1 0.00000000 0.00000000 0.50839800 1.0
N N3 1 0.50000000 0.50000000 0.00839800 1.0
O O4 1 0.00000000 0.18639700 0.60997800 1.0
O O5 1 0.00000000 0.81360300 0.60997800 1.0
O O6 1 0.50000000 0.68639700 0.10997800 1.0
O O7 1 0.50000000 0.31360300 0.10997800 1.0
| [
[
1.5958090108346437,
4.358633006784995,
6.386100002387928
],
[
2.6815431856062766,
2.16285974189729,
4.0454946302019685
],
[
3.196203013654584,
2.536021923354043,
2.936000624762147
],
[
2.6088531842367275,
0.8958716908064566,
4.202203285118122
]
] | [
[
3.751002758034278,
0,
1.7399737405355975
],
[
1.5755446182626711,
4.399615424463875,
1.5166280296537447
],
[
0,
0,
4.913157570203767
]
] | [
19,
7,
8,
8
] | [
1,
1,
1
] | -1.286092 | 2.527 | 0.006619 | 44 | 44 | [
"K",
"N",
"O"
] |
mp-570653 | mp-570653 | LaFe5H12 | # generated using pymatgen
data_LaFe5H12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75710373
_cell_length_b 5.75710373
_cell_length_c 4.27265000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999685
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaFe5H12
_chemical_formula_sum 'La1 Fe5 H12'
_cell_volume 122.64110995
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.00000000 0.50000000 1
Fe Fe2 1 0.00000000 0.50000000 0.50000000 1
Fe Fe3 1 0.66666700 0.33333300 0.00000000 1
Fe Fe4 1 0.50000000 0.50000000 0.50000000 1
Fe Fe5 1 0.33333300 0.66666700 0.00000000 1
H H6 1 0.78748700 0.57497500 0.73793300 1
H H7 1 0.21251300 0.42502500 0.26206700 1
H H8 1 0.21251300 0.78748700 0.26206700 1
H H9 1 0.78748700 0.21251300 0.26206700 1
H H10 1 0.57497500 0.78748700 0.26206700 1
H H11 1 0.42502500 0.21251300 0.26206700 1
H H12 1 0.42502500 0.21251300 0.73793300 1
H H13 1 0.21251300 0.42502500 0.73793300 1
H H14 1 0.78748700 0.21251300 0.73793300 1
H H15 1 0.57497500 0.78748700 0.73793300 1
H H16 1 0.78748700 0.57497500 0.26206700 1
H H17 1 0.21251300 0.78748700 0.73793300 1
| # generated using pymatgen
data_LaFe5H12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75710373
_cell_length_b 5.75710373
_cell_length_c 4.27265000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaFe5H12
_chemical_formula_sum 'La1 Fe5 H12'
_cell_volume 122.64110622
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe2 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe3 1 0.66666667 0.33333333 0.00000000 1.0
Fe Fe4 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe5 1 0.33333333 0.66666667 0.00000000 1.0
H H6 1 0.78748750 0.57497500 0.73793300 1.0
H H7 1 0.21251250 0.42502500 0.26206700 1.0
H H8 1 0.21251250 0.78748750 0.26206700 1.0
H H9 1 0.78748750 0.21251250 0.26206700 1.0
H H10 1 0.57497500 0.78748750 0.26206700 1.0
H H11 1 0.42502500 0.21251250 0.26206700 1.0
H H12 1 0.42502500 0.21251250 0.73793300 1.0
H H13 1 0.21251250 0.42502500 0.73793300 1.0
H H14 1 0.78748750 0.21251250 0.73793300 1.0
H H15 1 0.57497500 0.78748750 0.73793300 1.0
H H16 1 0.78748750 0.57497500 0.26206700 1.0
H H17 1 0.21251250 0.78748750 0.73793300 1.0
| [
[
0,
0,
0
],
[
2.1363250000000007,
2.492899120329397,
1.4392757954457154
],
[
2.1363250000000016,
4.985798240658794,
-2.741085700641577e-7
],
[
4.2726500000000005,
1.6619327468862648,
2.8785517736304778
],
[
2.1363250000000007,
2.49289912032939... | [
[
4.27265,
0,
2.616243573188469e-16
],
[
1.908847108335131e-15,
4.985798240658794,
-2.8785521391085704
],
[
0,
0,
5.757103730000001
]
] | [
57,
26,
26,
26,
26,
26,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.178891 | 0 | 0.014808 | 191 | 191 | [
"Fe",
"H",
"La"
] |
mp-566278 | mp-566278 | WO3 | # generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88495200
_cell_length_b 7.68868600
_cell_length_c 7.74975500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3
_chemical_formula_sum 'W4 O12'
_cell_volume 231.48654622
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.97036100 0.75000000 0.01630800 1
W W1 1 0.02963900 0.75000000 0.51630800 1
W W2 1 0.97036100 0.25000000 0.48369200 1
W W3 1 0.02963900 0.25000000 0.98369200 1
O O4 1 0.99839400 0.25000000 0.24404400 1
O O5 1 0.50648800 0.25000000 0.99345300 1
O O6 1 0.00000000 0.50000000 0.00000000 1
O O7 1 0.00160600 0.25000000 0.74404400 1
O O8 1 0.50648800 0.75000000 0.50654700 1
O O9 1 0.00000000 0.00000000 0.00000000 1
O O10 1 0.00160600 0.75000000 0.75595600 1
O O11 1 0.49351200 0.75000000 0.00654700 1
O O12 1 0.99839400 0.75000000 0.25595600 1
O O13 1 0.00000000 0.50000000 0.50000000 1
O O14 1 0.49351200 0.25000000 0.49345300 1
O O15 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88495200
_cell_length_b 7.68868600
_cell_length_c 7.74975500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3
_chemical_formula_sum 'W4 O12'
_cell_volume 231.48654622
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.97036100 0.75000000 0.98369200 1.0
W W1 1 0.02963900 0.75000000 0.48369200 1.0
W W2 1 0.97036100 0.25000000 0.51630800 1.0
W W3 1 0.02963900 0.25000000 0.01630800 1.0
O O4 1 0.99839400 0.25000000 0.75595600 1.0
O O5 1 0.50648800 0.25000000 0.00654700 1.0
O O6 1 0.00000000 0.50000000 0.00000000 1.0
O O7 1 0.00160600 0.25000000 0.25595600 1.0
O O8 1 0.50648800 0.75000000 0.49345300 1.0
O O9 1 0.00000000 0.00000000 0.00000000 1.0
O O10 1 0.00160600 0.75000000 0.24404400 1.0
O O11 1 0.49351200 0.75000000 0.99345300 1.0
O O12 1 0.99839400 0.75000000 0.74404400 1.0
O O13 1 0.00000000 0.50000000 0.50000000 1.0
O O14 1 0.49351200 0.25000000 0.50654700 1.0
O O15 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
3.7698059076719996,
5.7665144999999995,
0.1263830045400006
],
[
0.11514609232799965,
5.7665144999999995,
4.00126050454
],
[
3.769805907672,
1.9221715,
3.7484944954600006
],
[
0.11514609232799988,
1.9221715,
7.62337199546
],
[
3.8787127670880004,
... | [
[
3.884952,
0,
2.3788470158205544e-16
],
[
-4.707962349774533e-16,
7.688686,
4.707962349774533e-16
],
[
0,
0,
7.749755
]
] | [
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.184631 | 1.3113 | 0.000317 | 57 | 57 | [
"W",
"O"
] |
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