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-557752
|
mp-557752
|
CsHSO4
|
# generated using pymatgen
data_CsHSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94645800
_cell_length_b 5.60325200
_cell_length_c 7.29717488
_cell_angle_alpha 79.84401336
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsHSO4
_chemical_formula_sum 'Cs2 H2 S2 O8'
_cell_volume 239.32859000
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.98615000 0.71528500 1
Cs Cs1 1 0.75000000 0.01385000 0.28471500 1
H H2 1 0.50000000 0.50000000 0.00000000 1
H H3 1 0.00000000 0.50000000 0.00000000 1
S S4 1 0.75000000 0.45436300 0.75934100 1
S S5 1 0.25000000 0.54563700 0.24065900 1
O O6 1 0.45673600 0.62233500 0.11685000 1
O O7 1 0.54326400 0.37766500 0.88315000 1
O O8 1 0.75000000 0.31259800 0.61077800 1
O O9 1 0.04326400 0.62233500 0.11685000 1
O O10 1 0.95673600 0.37766500 0.88315000 1
O O11 1 0.25000000 0.28198500 0.29870800 1
O O12 1 0.25000000 0.68740200 0.38922200 1
O O13 1 0.75000000 0.71801500 0.70129200 1
|
# generated using pymatgen
data_CsHSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60325200
_cell_length_b 5.94645800
_cell_length_c 7.29717488
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.15598664
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsHSO4
_chemical_formula_sum 'Cs2 H2 S2 O8'
_cell_volume 239.32859007
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98615000 0.75000000 0.28471500 1.0
Cs Cs1 1 0.01385000 0.25000000 0.71528500 1.0
H H2 1 0.50000000 0.50000000 0.00000000 1.0
H H3 1 0.50000000 0.00000000 0.00000000 1.0
S S4 1 0.45436300 0.25000000 0.24065900 1.0
S S5 1 0.54563700 0.75000000 0.75934100 1.0
O O6 1 0.62233500 0.54326400 0.88315000 1.0
O O7 1 0.37766500 0.45673600 0.11685000 1.0
O O8 1 0.31259800 0.25000000 0.38922200 1.0
O O9 1 0.62233500 0.95673600 0.88315000 1.0
O O10 1 0.37766500 0.04326400 0.11685000 1.0
O O11 1 0.28198500 0.75000000 0.70129200 1.0
O O12 1 0.68740200 0.75000000 0.61077800 1.0
O O13 1 0.71801500 0.25000000 0.29870800 1.0
|
[
[
5.439067532558701,
1.4866145000000002,
1.1032852733735308
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[
0.07638907400084949,
4.4598435,
5.205875742015945
],
[
2.7577283032797753,
2.973229,
6.803167947694737
],
[
2.7577283032797753,
4.975214106051004e-33,
6.803167947694737
],
[
2.5060194101262168,
4.4598435,
1.3072138658798884
],
[
3.0094371964333337,
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[
3.432461687243237,
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5.829624386839609
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[
2.0829949193163126,
3.230496558912,
0.479536628549867
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[
1.7241207042973017,
4.4598435,
2.531369843093839
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[
3.432461687243237,
0.257267558912,
5.829624386839608
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[
2.082994919316312,
5.689190441088,
0.4795366285498663
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[
1.5552760312006948,
1.4866145,
4.838845276332761
],
[
3.7913359022622477,
1.4866145,
3.777791172295636
],
[
3.960180575358854,
4.4598435,
1.4703157390567143
]
] |
[
[
5.5154566065595505,
0,
-0.9880138646105256
],
[
-3.6411553779820856e-16,
5.946458,
3.6411553779820856e-16
],
[
0,
0,
7.29717488
]
] |
[
55,
55,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.025112
| 5.5644
| 0.00865
| 11
| 11
|
[
"Cs",
"H",
"O",
"S"
] |
mp-998358
|
mp-998358
|
MgAgF3
|
# generated using pymatgen
data_MgAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98821700
_cell_length_b 3.98821700
_cell_length_c 3.98821700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAgF3
_chemical_formula_sum 'Mg1 Ag1 F3'
_cell_volume 63.43608043
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.50000000 0.00000000 0.00000000 1
F F3 1 0.00000000 0.50000000 0.00000000 1
F F4 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_MgAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98821700
_cell_length_b 3.98821700
_cell_length_c 3.98821700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAgF3
_chemical_formula_sum 'Mg1 Ag1 F3'
_cell_volume 63.43608043
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag1 1 0.50000000 0.50000000 0.50000000 1.0
F F2 1 0.50000000 0.00000000 0.00000000 1.0
F F3 1 0.00000000 0.50000000 0.00000000 1.0
F F4 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.9941084999999998,
1.9941085,
1.9941085000000003
],
[
1.9941085,
0,
1.221039295838765e-16
],
[
-1.221039295838765e-16,
1.9941085,
1.221039295838765e-16
],
[
0,
0,
1.9941085
]
] |
[
[
3.988217,
0,
2.44207859167753e-16
],
[
-2.44207859167753e-16,
3.988217,
2.44207859167753e-16
],
[
0,
0,
3.988217
]
] |
[
12,
47,
9,
9,
9
] |
[
1,
1,
1
] | -2.758086
| 2.1161
| 0.033179
| 221
| 221
|
[
"Ag",
"F",
"Mg"
] |
mp-1102469
|
mp-1102469
|
LiH3C2O5
|
# generated using pymatgen
data_LiH3C2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60599551
_cell_length_b 5.19124539
_cell_length_c 6.16065859
_cell_angle_alpha 79.13632276
_cell_angle_beta 84.95054187
_cell_angle_gamma 77.60582557
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiH3C2O5
_chemical_formula_sum 'Li1 H3 C2 O5'
_cell_volume 110.48263630
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92986500 0.13439700 0.29883400 1
H H1 1 0.63286700 0.35291500 0.73085600 1
H H2 1 0.30951900 0.49636700 0.34911700 1
H H3 1 0.36468700 0.45355300 0.10295200 1
C C4 1 0.99233500 0.99668000 0.80353700 1
C C5 1 0.21060200 0.75990900 0.69154800 1
O O6 1 0.00750800 0.99765600 0.00202300 1
O O7 1 0.79791900 0.18615700 0.65892200 1
O O8 1 0.17528800 0.77555800 0.48863400 1
O O9 1 0.41241300 0.56751500 0.81869900 1
O O10 1 0.36620600 0.35315300 0.25700800 1
|
# generated using pymatgen
data_LiH3C2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60599551
_cell_length_b 5.19124539
_cell_length_c 6.16065859
_cell_angle_alpha 79.13632276
_cell_angle_beta 84.95054187
_cell_angle_gamma 77.60582557
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiH3C2O5
_chemical_formula_sum 'Li1 H3 C2 O5'
_cell_volume 110.48263629
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92986500 0.13439700 0.29883400 1.0
H H1 1 0.63286700 0.35291500 0.73085600 1.0
H H2 1 0.30951900 0.49636700 0.34911700 1.0
H H3 1 0.36468700 0.45355300 0.10295200 1.0
C C4 1 0.99233500 0.99668000 0.80353700 1.0
C C5 1 0.21060200 0.75990900 0.69154800 1.0
O O6 1 0.00750800 0.99765600 0.00202300 1.0
O O7 1 0.79791900 0.18615700 0.65892200 1.0
O O8 1 0.17528800 0.77555800 0.48863400 1.0
O O9 1 0.41241300 0.56751500 0.81869900 1.0
O O10 1 0.36620600 0.35315300 0.25700800 1.0
|
[
[
3.478789623833277,
0.670996129520491,
2.267633737599293
],
[
2.637508993880322,
1.761978310897744,
5.048711360047214
],
[
1.6241021286603305,
2.478182815254043,
2.7346769680456187
],
[
1.7780765159533025,
2.264427833451694,
1.1937582814576293
],
[
4.593160186325019,
4.976066596505004,
6.240429055701944
],
[
1.5407987491798196,
3.793953717626039,
5.070734650025404
],
[
1.0566679863067432,
4.9809394152614646,
0.9909615648489782
],
[
3.0582619177677666,
0.9294152881622808,
4.49477787295683
],
[
1.4301024494803627,
3.8720835749209654,
3.8247537979874053
],
[
2.067130646433687,
2.8333993202587964,
5.729880102150753
],
[
1.6799080651490754,
1.7631665597338482,
2.0450945414102386
]
] |
[
[
3.5920009785499136,
0,
0.31738397602371143
],
[
1.0321185287912773,
4.992642168504439,
0.978409024382575
],
[
0,
0,
6.16065859
]
] |
[
3,
1,
1,
1,
6,
6,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.570202
| 3.3495
| 0.050077
| 1
| 1
|
[
"C",
"H",
"Li",
"O"
] |
mp-28194
|
mp-28194
|
BiClF8
|
# generated using pymatgen
data_BiClF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39978700
_cell_length_b 5.92029775
_cell_length_c 10.77904754
_cell_angle_alpha 90.57691053
_cell_angle_beta 93.60526744
_cell_angle_gamma 93.71774299
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiClF8
_chemical_formula_sum 'Bi2 Cl2 F16'
_cell_volume 343.14803058
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.00000000 0.50000000 1
Bi Bi1 1 0.00000000 0.00000000 0.00000000 1
Cl Cl2 1 0.41045600 0.38470100 0.74864000 1
Cl Cl3 1 0.58954400 0.61529900 0.25136000 1
F F4 1 0.84879000 0.18527400 0.36133800 1
F F5 1 0.15121000 0.81472600 0.63866200 1
F F6 1 0.70887700 0.04929900 0.60477300 1
F F7 1 0.29112300 0.95070100 0.39522700 1
F F8 1 0.42469400 0.54705600 0.12359600 1
F F9 1 0.57530600 0.45294400 0.87640400 1
F F10 1 0.40192900 0.47849300 0.34051800 1
F F11 1 0.59807100 0.52150700 0.65948200 1
F F12 1 0.88872800 0.28027000 0.08390300 1
F F13 1 0.11127200 0.71973000 0.91609700 1
F F14 1 0.32741300 0.03690200 0.10318500 1
F F15 1 0.67258700 0.96309800 0.89681500 1
F F16 1 0.86249300 0.79256700 0.14270700 1
F F17 1 0.13750700 0.20743300 0.85729300 1
F F18 1 0.81626600 0.69972100 0.42172800 1
F F19 1 0.18373400 0.30027900 0.57827200 1
|
# generated using pymatgen
data_BiClF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39978700
_cell_length_b 5.92029775
_cell_length_c 10.77904754
_cell_angle_alpha 90.57691053
_cell_angle_beta 93.60526744
_cell_angle_gamma 93.71774299
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiClF8
_chemical_formula_sum 'Bi2 Cl2 F16'
_cell_volume 343.14803046
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi1 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl2 1 0.41045600 0.38470100 0.74864000 1.0
Cl Cl3 1 0.58954400 0.61529900 0.25136000 1.0
F F4 1 0.84879000 0.18527400 0.36133800 1.0
F F5 1 0.15121000 0.81472600 0.63866200 1.0
F F6 1 0.70887700 0.04929900 0.60477300 1.0
F F7 1 0.29112300 0.95070100 0.39522700 1.0
F F8 1 0.42469400 0.54705600 0.12359600 1.0
F F9 1 0.57530600 0.45294400 0.87640400 1.0
F F10 1 0.40192900 0.47849300 0.34051800 1.0
F F11 1 0.59807100 0.52150700 0.65948200 1.0
F F12 1 0.88872800 0.28027000 0.08390300 1.0
F F13 1 0.11127200 0.71973000 0.91609700 1.0
F F14 1 0.32741300 0.03690200 0.10318500 1.0
F F15 1 0.67258700 0.96309800 0.89681500 1.0
F F16 1 0.86249300 0.79256700 0.14270700 1.0
F F17 1 0.13750700 0.20743300 0.85729300 1.0
F F18 1 0.81626600 0.69972100 0.42172800 1.0
F F19 1 0.18373400 0.30027900 0.57827200 1.0
|
[
[
0,
0,
5.38952377
],
[
0,
0,
0
],
[
2.0625719092716133,
2.272522285611108,
7.907323275467145
],
[
2.9381315574258458,
3.6347207046881325,
2.472562988391909
],
[
4.502254781433926,
1.0944585377847014,
3.5956278353528868
],
[
0.49844868526353364,
4.8127844525145385,
6.784258428506168
],
[
3.801061849543414,
0.29122117217876226,
6.275238379121823
],
[
1.1996416171540456,
5.616021818120478,
4.104647884737233
],
[
2.0762437129224574,
3.231592721301141,
1.155431712840655
],
[
2.924459753775002,
2.675650268998099,
9.224454551018399
],
[
1.9801905085943114,
2.8265744201572542,
3.5054612069151023
],
[
3.020512958103148,
3.0806685701419863,
6.874425056943952
],
[
4.680588509309228,
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0.5859190485807333
],
[
0.32011495738823104,
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9.793967215278322
],
[
1.7501289521913153,
0.21798908082802254,
0.998862906754135
],
[
3.2505745145061447,
5.689253909471217,
9.38102335710492
],
[
4.340230790267119,
4.6818858550924976,
1.1981400476579713
],
[
0.6604726764303395,
1.2253571352067423,
9.181746216201084
],
[
4.127169955217138,
4.133421972415174,
4.22695167691903
],
[
0.8735335114803218,
1.7738210178840657,
6.152934586940025
]
] |
[
[
5.389100560265345,
0,
-0.3395508750051178
],
[
-0.3883970935678858,
5.90724299029924,
-0.05961040113582784
],
[
0,
0,
10.77904754
]
] |
[
83,
83,
17,
17,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.689953
| 2.1059
| 0.001207
| 2
| 2
|
[
"Bi",
"Cl",
"F"
] |
mp-1224847
|
mp-1224847
|
FeRh
|
# generated using pymatgen
data_FeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53939943
_cell_length_b 4.53939943
_cell_length_c 4.53939890
_cell_angle_alpha 34.63484798
_cell_angle_beta 34.63484798
_cell_angle_gamma 34.63484061
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeRh
_chemical_formula_sum 'Fe1 Rh1'
_cell_volume 26.96136204
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Rh Rh1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_FeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.70244220
_cell_length_b 2.70244220
_cell_length_c 12.78849982
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeRh
_chemical_formula_sum 'Fe3 Rh3'
_cell_volume 80.88408215
_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
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.66666667 0.33333333 0.33333333 1.0
Fe Fe2 1 0.33333333 0.66666667 0.66666667 1.0
Rh Rh3 1 0.66666667 0.33333333 0.83333333 1.0
Rh Rh4 1 0.33333333 0.66666667 0.16666667 1.0
Rh Rh5 1 1.00000000 1.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.8722519995093492,
1.151074919346213,
3.0741220484174274
]
] |
[
[
2.57994170703543,
0,
0.8044225984174275
],
[
1.1645622919832683,
2.3021498386924266,
0.8044225984174275
],
[
0,
0,
4.5393989
]
] |
[
26,
45
] |
[
1,
1,
1
] | 0.031029
| 0
| 0.072372
| 166
| 166
|
[
"Fe",
"Rh"
] |
mp-1308540
|
mp-1308540
|
CrO
|
# generated using pymatgen
data_CrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09930201
_cell_length_b 6.62094796
_cell_length_c 6.37632104
_cell_angle_alpha 61.40931254
_cell_angle_beta 88.41399618
_cell_angle_gamma 113.52460888
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrO
_chemical_formula_sum 'Cr4 O4'
_cell_volume 101.37982725
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60051000 0.50052200 0.89990300 1
Cr Cr1 1 0.09975400 0.49977300 0.40003300 1
Cr Cr2 1 0.10023000 0.00019100 0.90022500 1
Cr Cr3 1 0.59985200 0.00006900 0.39988600 1
O O4 1 0.99529600 0.39292000 0.14601000 1
O O5 1 0.49497600 0.89260400 0.14634900 1
O O6 1 0.70452400 0.10685700 0.65396900 1
O O7 1 0.20475700 0.60716800 0.65362600 1
|
# generated using pymatgen
data_CrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04390975
_cell_length_b 3.09930201
_cell_length_c 5.40118900
_cell_angle_alpha 90.54969813
_cell_angle_beta 93.86995741
_cell_angle_gamma 94.30132687
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrO
_chemical_formula_sum 'Cr2 O2'
_cell_volume 50.68991354
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr1 1 0.50000000 0.50000000 0.00000000 1.0
O O2 1 0.96907350 0.50236050 0.74611550 1.0
O O3 1 0.03092650 0.49763950 0.25388450 1.0
|
[
[
0.316966167425463,
0.5393515153273339,
2.7291547505412876
],
[
1.9019119843290153,
3.232795294528253,
7.224858778811464
],
[
0.3170982252859766,
0.537616486426014,
5.772158808887582
],
[
1.9013117202789314,
3.2335873729397258,
4.182203954483748
],
[
1.929479022210983,
4.601544507571555,
5.70908963523042
],
[
1.9294397490720543,
4.5997178777655074,
2.6644106668528886
],
[
1.8746021891441123,
1.8645148625856196,
5.6978467511230235
],
[
1.8743883528696659,
1.866363045545721,
2.6546430827476235
]
] |
[
[
3.090572506294849,
0,
0.23245329105955057
],
[
0.07938303511647393,
5.388288513415327,
2.6793718743635107
],
[
0,
0,
6.087819502695038
]
] |
[
24,
24,
24,
24,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.924841
| 1.5376
| 0.047316
| 2
| 2
|
[
"Cr",
"O"
] |
mp-20764
|
mp-20764
|
YbCeSe3
|
# generated using pymatgen
data_YbCeSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22466572
_cell_length_b 7.22466572
_cell_length_c 9.66128000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.56307421
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCeSe3
_chemical_formula_sum 'Yb2 Ce2 Se6'
_cell_volume 270.48011175
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Yb Yb1 1 0.00000000 0.00000000 0.50000000 1
Ce Ce2 1 0.24866000 0.75134000 0.75000000 1
Ce Ce3 1 0.75134000 0.24866000 0.25000000 1
Se Se4 1 0.10593900 0.89406100 0.25000000 1
Se Se5 1 0.89406100 0.10593900 0.75000000 1
Se Se6 1 0.64969100 0.35030900 0.57014100 1
Se Se7 1 0.35030900 0.64969100 0.42985900 1
Se Se8 1 0.64969100 0.35030900 0.92985900 1
Se Se9 1 0.35030900 0.64969100 0.07014100 1
|
# generated using pymatgen
data_YbCeSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03570600
_cell_length_b 13.87430201
_cell_length_c 9.66128000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCeSe3
_chemical_formula_sum 'Yb4 Ce4 Se12'
_cell_volume 540.96022385
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.00000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.50000000 0.00000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce4 1 0.50000000 0.25134000 0.25000000 1.0
Ce Ce5 1 0.00000000 0.24866000 0.75000000 1.0
Ce Ce6 1 0.00000000 0.75134000 0.25000000 1.0
Ce Ce7 1 0.50000000 0.74866000 0.75000000 1.0
Se Se8 1 0.50000000 0.39406100 0.75000000 1.0
Se Se9 1 0.00000000 0.10593900 0.25000000 1.0
Se Se10 1 0.00000000 0.35030900 0.42985900 1.0
Se Se11 1 0.50000000 0.14969100 0.57014100 1.0
Se Se12 1 0.00000000 0.35030900 0.07014100 1.0
Se Se13 1 0.50000000 0.14969100 0.92985900 1.0
Se Se14 1 0.00000000 0.89406100 0.75000000 1.0
Se Se15 1 0.50000000 0.60593900 0.25000000 1.0
Se Se16 1 0.50000000 0.85030900 0.42985900 1.0
Se Se17 1 0.00000000 0.64969100 0.57014100 1.0
Se Se18 1 0.50000000 0.85030900 0.07014100 1.0
Se Se19 1 0.00000000 0.64969100 0.92985900 1.0
|
[
[
0,
0,
0
],
[
0,
0,
4.83064
],
[
2.0178530005081465,
3.4871670660307785,
2.415320000000001
],
[
-1.5326793962967852e-16,
3.449983936656375,
7.24596
],
[
2.0178530005081465,
5.467321322539806,
7.245960000000001
],
[
-1.1072789013703038e-16,
1.4698296801473487,
2.41532
],
[
8.760215319117319e-17,
4.860292861200668,
4.15298815952
],
[
2.017853000508146,
2.0768581414864857,
5.508291840480001
],
[
8.760215319117319e-17,
4.860292861200668,
0.6776518404799997
],
[
2.017853000508146,
2.0768581414864857,
8.98362815952
]
] |
[
[
4.035706001016293,
0,
1.1432224664114593e-15
],
[
-2.017853000508147,
6.937151002687154,
4.4238318744538038e-16
],
[
0,
0,
9.66128
]
] |
[
70,
70,
58,
58,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -2.024135
| 0
| 0.055113
| 63
| 63
|
[
"Ce",
"Se",
"Yb"
] |
mp-23611
|
mp-23611
|
BaTa2Bi2O9
|
# generated using pymatgen
data_BaTa2Bi2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.93976145
_cell_length_b 12.93976145
_cell_length_c 12.93976145
_cell_angle_alpha 162.35730040
_cell_angle_beta 162.35730040
_cell_angle_gamma 25.05115198
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTa2Bi2O9
_chemical_formula_sum 'Ba1 Ta2 Bi2 O9'
_cell_volume 198.96095994
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Ta Ta1 1 0.41199700 0.41199700 0.00000000 1
Ta Ta2 1 0.58800300 0.58800300 0.00000000 1
Bi Bi3 1 0.20134300 0.20134300 0.00000000 1
Bi Bi4 1 0.79865700 0.79865700 0.00000000 1
O O5 1 0.08079400 0.58079400 0.50000000 1
O O6 1 0.58079400 0.08079400 0.50000000 1
O O7 1 0.91920600 0.41920600 0.50000000 1
O O8 1 0.41920600 0.91920600 0.50000000 1
O O9 1 0.75000000 0.25000000 0.50000000 1
O O10 1 0.50000000 0.50000000 0.00000000 1
O O11 1 0.33720400 0.33720400 0.00000000 1
O O12 1 0.66279600 0.66279600 0.00000000 1
O O13 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_BaTa2Bi2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96873000
_cell_length_b 3.96873000
_cell_length_c 25.26357199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTa2Bi2O9
_chemical_formula_sum 'Ba2 Ta4 Bi4 O18'
_cell_volume 397.92191977
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta2 1 0.00000000 0.00000000 0.58800300 1.0
Ta Ta3 1 0.50000000 0.50000000 0.91199700 1.0
Ta Ta4 1 0.50000000 0.50000000 0.08800300 1.0
Ta Ta5 1 0.00000000 0.00000000 0.41199700 1.0
Bi Bi6 1 0.00000000 0.00000000 0.79865700 1.0
Bi Bi7 1 0.50000000 0.50000000 0.70134300 1.0
Bi Bi8 1 0.50000000 0.50000000 0.29865700 1.0
Bi Bi9 1 0.00000000 0.00000000 0.20134300 1.0
O O10 1 0.00000000 0.50000000 0.91920600 1.0
O O11 1 0.50000000 0.00000000 0.91920600 1.0
O O12 1 0.50000000 0.00000000 0.58079400 1.0
O O13 1 0.00000000 0.50000000 0.58079400 1.0
O O14 1 0.50000000 0.00000000 0.75000000 1.0
O O15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.66279600 1.0
O O17 1 0.50000000 0.50000000 0.83720400 1.0
O O18 1 0.00000000 0.50000000 0.75000000 1.0
O O19 1 0.50000000 0.00000000 0.41920600 1.0
O O20 1 0.00000000 0.50000000 0.41920600 1.0
O O21 1 0.00000000 0.50000000 0.08079400 1.0
O O22 1 0.50000000 0.00000000 0.08079400 1.0
O O23 1 0.00000000 0.50000000 0.25000000 1.0
O O24 1 0.00000000 0.00000000 0.50000000 1.0
O O25 1 0.50000000 0.50000000 0.16279600 1.0
O O26 1 0.00000000 0.00000000 0.33720400 1.0
O O27 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.5768498718116257,
1.6152950342047154,
10.160785849139065
],
[
2.2504835112266632,
2.3053525292598622,
1.5617338561583438
],
[
0.7706067853410782,
0.7893949423706484,
4.965577674651046
],
[
3.0567265976972107,
3.131252621093928,
6.7569420306463615
],
[
0.26199971003572475,
2.2770885809748456,
1.688253907315316
],
[
2.27011812818181,
0.3167647992425569,
1.6882539076555858
],
[
3.5653336730025638,
1.6435589824897316,
10.034265797982092
],
[
1.557215254856478,
3.603882764222021,
10.034265797641822
],
[
2.9177259005921874,
0.9801618908661444,
5.861259852818839
],
[
1.913666691519144,
1.9603237817322885,
-0.6086208723512951
],
[
1.2905921260940432,
1.3220580409905092,
8.316219854690907
],
[
2.536741256944246,
2.5985895224740676,
3.4062998506065028
],
[
0.9096074824461013,
2.940485672598433,
5.861259852478569
]
] |
[
[
3.9217851096652296,
0,
-0.6086208720110252
],
[
-0.09445172662694147,
3.9206475634645774,
-0.6086208726915651
],
[
0,
0,
12.939761449999999
]
] |
[
56,
73,
73,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.783856
| 1.9121
| 0.029877
| 139
| 139
|
[
"Ba",
"Bi",
"O",
"Ta"
] |
mp-1068715
|
mp-1068715
|
EuGe3Ir
|
# generated using pymatgen
data_EuGe3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97319333
_cell_length_b 5.97319333
_cell_length_c 5.97319333
_cell_angle_alpha 136.02986797
_cell_angle_beta 136.02986797
_cell_angle_gamma 63.93416227
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuGe3Ir
_chemical_formula_sum 'Eu1 Ge3 Ir1'
_cell_volume 101.35525791
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00035100 0.00035100 0.00000000 1
Ge Ge1 1 0.24507600 0.74507600 0.50000000 1
Ge Ge2 1 0.74507600 0.24507600 0.50000000 1
Ge Ge3 1 0.58438100 0.58438100 0.00000000 1
Ir Ir4 1 0.34771600 0.34771600 0.00000000 1
|
# generated using pymatgen
data_EuGe3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47230800
_cell_length_b 4.47230800
_cell_length_c 10.13474600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuGe3Ir
_chemical_formula_sum 'Eu2 Ge6 Ir2'
_cell_volume 202.71051589
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00035100 1.0
Eu Eu1 1 0.50000000 0.50000000 0.50035100 1.0
Ge Ge2 1 0.00000000 0.50000000 0.24507600 1.0
Ge Ge3 1 0.50000000 0.00000000 0.24507600 1.0
Ge Ge4 1 0.50000000 0.50000000 0.08438100 1.0
Ge Ge5 1 0.50000000 0.00000000 0.74507600 1.0
Ge Ge6 1 0.00000000 0.50000000 0.74507600 1.0
Ge Ge7 1 0.00000000 0.00000000 0.58438100 1.0
Ir Ir8 1 0.00000000 0.00000000 0.34771600 1.0
Ir Ir9 1 0.50000000 0.50000000 0.84771600 1.0
|
[
[
0.0012183718237297881,
0.0014361623761279306,
0.003017840530670074
],
[
0.5127225276385955,
3.0485758363415782,
1.2699857243277513
],
[
2.9242384353519943,
1.0027604857319903,
1.2699857238034002
],
[
2.0284710675870006,
2.3910712408091626,
-0.9487811728674983
],
[
1.2069725842166015,
1.4227254609051267,
2.9896052363603287
]
] |
[
[
4.147088306188881,
0,
-1.6742751956666977
],
[
-0.6759435092379177,
4.0916307012191755,
-1.674275194617995
],
[
0,
0,
5.973193330000001
]
] |
[
63,
32,
32,
32,
77
] |
[
1,
1,
1
] | -0.59468
| 0
| 0
| 107
| 107
|
[
"Eu",
"Ge",
"Ir"
] |
mp-863717
|
mp-863717
|
Pm2NiRu
|
# generated using pymatgen
data_Pm2NiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93009980
_cell_length_b 4.93009980
_cell_length_c 4.93009980
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2NiRu
_chemical_formula_sum 'Pm2 Ni1 Ru1'
_cell_volume 84.73291246
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pm2NiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97221400
_cell_length_b 6.97221400
_cell_length_c 6.97221400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2NiRu
_chemical_formula_sum 'Pm8 Ni4 Ru4'
_cell_volume 338.93164999
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni8 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni9 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni10 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni11 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.26959166999258,
3.0190572227493497,
7.3951496999999975
],
[
1.42319722333086,
1.0063524075831165,
2.4650498999999995
],
[
2.84639444666172,
2.012704815166233,
4.930099799999999
],
[
0,
0,
0
]
] |
[
[
4.269591669992581,
0,
2.4650498999999995
],
[
1.4231972233308592,
4.025409630332466,
2.465049899999999
],
[
0,
0,
4.930099799999999
]
] |
[
61,
61,
28,
44
] |
[
1,
1,
1
] | -0.219654
| 0
| 0
| 225
| 225
|
[
"Pm",
"Ni",
"Ru"
] |
mp-1095176
|
mp-1095176
|
Rb3NaH4
|
# generated using pymatgen
data_Rb3NaH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84403100
_cell_length_b 5.84403100
_cell_length_c 5.84403100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3NaH4
_chemical_formula_sum 'Rb3 Na1 H4'
_cell_volume 199.58942777
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.50000000 1
Rb Rb1 1 0.00000000 0.50000000 0.00000000 1
Rb Rb2 1 0.50000000 0.00000000 0.00000000 1
Na Na3 1 0.50000000 0.50000000 0.50000000 1
H H4 1 0.50000000 0.50000000 0.00000000 1
H H5 1 0.50000000 0.00000000 0.50000000 1
H H6 1 0.00000000 0.50000000 0.50000000 1
H H7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Rb3NaH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84403100
_cell_length_b 5.84403100
_cell_length_c 5.84403100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3NaH4
_chemical_formula_sum 'Rb3 Na1 H4'
_cell_volume 199.58942777
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb1 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb2 1 0.50000000 0.00000000 0.00000000 1.0
Na Na3 1 0.50000000 0.50000000 0.50000000 1.0
H H4 1 0.50000000 0.50000000 0.00000000 1.0
H H5 1 0.50000000 0.00000000 0.50000000 1.0
H H6 1 0.00000000 0.50000000 0.50000000 1.0
H H7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
2.9220155
],
[
-1.7892184645669765e-16,
2.9220155,
1.7892184645669765e-16
],
[
2.9220155,
0,
1.7892184645669765e-16
],
[
2.9220155,
2.9220155,
2.9220155000000005
],
[
2.9220155,
2.9220155,
3.578436929133953e-16
],
[
2.9220155,
0,
2.9220155
],
[
-1.7892184645669765e-16,
2.9220155,
2.9220155
],
[
0,
0,
0
]
] |
[
[
5.844031,
0,
3.578436929133953e-16
],
[
-3.578436929133953e-16,
5.844031,
3.578436929133953e-16
],
[
0,
0,
5.844031
]
] |
[
37,
37,
37,
11,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.180826
| 2.103
| 0.065328
| 221
| 221
|
[
"H",
"Na",
"Rb"
] |
mp-1185300
|
mp-1185300
|
LiAg3
|
# generated using pymatgen
data_LiAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10153700
_cell_length_b 4.10153700
_cell_length_c 4.10153700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAg3
_chemical_formula_sum 'Li1 Ag3'
_cell_volume 68.99853997
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.00000000 0.50000000 0.50000000 1
Ag Ag2 1 0.50000000 0.00000000 0.50000000 1
Ag Ag3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_LiAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10153700
_cell_length_b 4.10153700
_cell_length_c 4.10153700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAg3
_chemical_formula_sum 'Li1 Ag3'
_cell_volume 68.99853997
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag1 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag2 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.2557335396586096e-16,
2.0507685,
2.0507685
],
[
2.0507685,
0,
2.0507685
],
[
2.0507685,
2.0507685,
2.5114670793172193e-16
]
] |
[
[
4.101537,
0,
2.5114670793172193e-16
],
[
-2.5114670793172193e-16,
4.101537,
2.5114670793172193e-16
],
[
0,
0,
4.101537
]
] |
[
3,
47,
47,
47
] |
[
1,
1,
1
] | -0.142409
| 0
| 0.005555
| 221
| 221
|
[
"Ag",
"Li"
] |
mp-1028930
|
mp-1028930
|
MoW3(SeS)4
|
# generated using pymatgen
data_MoW3(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25566287
_cell_length_b 3.25566287
_cell_length_c 36.94601700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001763
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW3(SeS)4
_chemical_formula_sum 'Mo1 W3 Se4 S4'
_cell_volume 339.13845139
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46963100 1
W W1 1 0.00000000 0.00000000 0.09391300 1
W W2 1 0.33333300 0.66666700 0.28178600 1
W W3 1 0.33333300 0.66666700 0.65758700 1
Se Se4 1 0.00000000 0.00000000 0.70382800 1
Se Se5 1 0.33333300 0.66666700 0.42367000 1
Se Se6 1 0.33333300 0.66666700 0.51560900 1
Se Se7 1 0.00000000 0.00000000 0.61132000 1
S S8 1 0.00000000 0.00000000 0.32375800 1
S S9 1 0.33333300 0.66666700 0.05193400 1
S S10 1 0.33333300 0.66666700 0.13589600 1
S S11 1 0.00000000 0.00000000 0.23981700 1
|
# generated using pymatgen
data_MoW3(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25566287
_cell_length_b 3.25566287
_cell_length_c 36.94601700
_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 339.13851213
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46963100 1.0
W W1 1 0.00000000 0.00000000 0.09391300 1.0
W W2 1 0.33333333 0.66666667 0.28178600 1.0
W W3 1 0.33333333 0.66666667 0.65758700 1.0
Se Se4 1 0.00000000 0.00000000 0.70382800 1.0
Se Se5 1 0.33333333 0.66666667 0.42367000 1.0
Se Se6 1 0.33333333 0.66666667 0.51560900 1.0
Se Se7 1 0.00000000 0.00000000 0.61132000 1.0
S S8 1 0.00000000 0.00000000 0.32375800 1.0
S S9 1 0.33333333 0.66666667 0.05193400 1.0
S S10 1 0.33333333 0.66666667 0.13589600 1.0
S S11 1 0.00000000 0.00000000 0.23981700 1.0
|
[
[
0,
0,
19.595022090272998
],
[
0,
0,
33.476305705479
],
[
1.6278310012197634,
0.9398290006736153,
26.535146653637995
],
[
1.6278310012197634,
0.9398290006736153,
12.650796519020995
],
[
0,
0,
10.942375746923998
],
[
1.6278310012197634,
0.9398290006736153,
21.29309797761
],
[
1.6278310012197634,
0.9398290006736153,
17.896318120647
],
[
0,
0,
14.36017788756
],
[
0,
0,
24.984448428114
],
[
1.6278310012197634,
0.9398290006736153,
35.027262553122
],
[
1.6278310012197634,
0.9398290006736153,
31.925201073767997
],
[
0,
0,
28.085734041110996
]
] |
[
[
3.255662002439526,
0,
9.222539856207823e-16
],
[
-1.627831001219763,
2.8194870020208467,
1.993518556424193e-16
],
[
0,
0,
36.946017
]
] |
[
42,
74,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.027413
| 0.811
| 0.076668
| 156
| 156
|
[
"Mo",
"S",
"Se",
"W"
] |
mp-982666
|
mp-982666
|
LiAl2Tc
|
# generated using pymatgen
data_LiAl2Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30673426
_cell_length_b 4.30673426
_cell_length_c 4.30673426
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAl2Tc
_chemical_formula_sum 'Li1 Al2 Tc1'
_cell_volume 56.48449205
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Al Al1 1 0.75000000 0.75000000 0.75000000 1
Al Al2 1 0.25000000 0.25000000 0.25000000 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiAl2Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09064200
_cell_length_b 6.09064200
_cell_length_c 6.09064200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAl2Tc
_chemical_formula_sum 'Li4 Al8 Tc4'
_cell_volume 225.93796821
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al4 1 0.75000000 0.25000000 0.25000000 1.0
Al Al5 1 0.75000000 0.25000000 0.75000000 1.0
Al Al6 1 0.75000000 0.75000000 0.75000000 1.0
Al Al7 1 0.75000000 0.75000000 0.25000000 1.0
Al Al8 1 0.25000000 0.25000000 0.75000000 1.0
Al Al9 1 0.25000000 0.25000000 0.25000000 1.0
Al Al10 1 0.25000000 0.75000000 0.25000000 1.0
Al Al11 1 0.25000000 0.75000000 0.75000000 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
|
[
[
2.4864941843391835,
1.7582168991271492,
4.30673426
],
[
1.243247092169592,
0.8791084495635753,
2.1533671300000012
],
[
3.729741276508775,
2.6373253486907244,
6.460101389999999
],
[
0,
0,
0
]
] |
[
[
3.7297412765087756,
0,
2.1533671299999995
],
[
1.2432470921695915,
3.5164337982542992,
2.15336713
],
[
0,
0,
4.306734259999999
]
] |
[
3,
13,
13,
43
] |
[
1,
1,
1
] | -0.281844
| 0
| 0.025031
| 225
| 225
|
[
"Li",
"Al",
"Tc"
] |
mp-865849
|
mp-865849
|
NaYbAu2
|
# generated using pymatgen
data_NaYbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02186529
_cell_length_b 5.02186529
_cell_length_c 5.02186529
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYbAu2
_chemical_formula_sum 'Na1 Yb1 Au2'
_cell_volume 89.55300801
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_NaYbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10199000
_cell_length_b 7.10199000
_cell_length_c 7.10199000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYbAu2
_chemical_formula_sum 'Na4 Yb4 Au8'
_cell_volume 358.21203229
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Yb Yb4 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb5 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb6 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb7 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
|
[
[
2.8993752770155385,
2.050167919582311,
5.02186529
],
[
0,
0,
0
],
[
4.349062915523307,
3.075251879373467,
7.5327979350000005
],
[
1.4496876385077686,
1.025083959791155,
2.5109326449999996
]
] |
[
[
4.349062915523307,
0,
2.5109326450000005
],
[
1.449687638507769,
4.100335839164623,
2.5109326450000005
],
[
0,
0,
5.02186529
]
] |
[
11,
70,
79,
79
] |
[
1,
1,
1
] | -0.659966
| 0
| 0
| 225
| 225
|
[
"Au",
"Na",
"Yb"
] |
mp-1298
|
mp-1298
|
KAu5
|
# generated using pymatgen
data_KAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79590031
_cell_length_b 5.79590031
_cell_length_c 4.59251100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000358
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAu5
_chemical_formula_sum 'K1 Au5'
_cell_volume 133.60497672
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Au Au1 1 0.66666700 0.33333300 0.00000000 1
Au Au2 1 0.50000000 0.00000000 0.50000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
Au Au4 1 0.00000000 0.50000000 0.50000000 1
Au Au5 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_KAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79590031
_cell_length_b 5.79590031
_cell_length_c 4.59251100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAu5
_chemical_formula_sum 'K1 Au5'
_cell_volume 133.60498137
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Au Au1 1 0.66666667 0.33333333 0.00000000 1.0
Au Au2 1 0.50000000 0.00000000 0.50000000 1.0
Au Au3 1 0.50000000 0.50000000 0.50000000 1.0
Au Au4 1 0.00000000 0.50000000 0.50000000 1.0
Au Au5 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.592511000000001,
1.6731322417300305,
2.8979502595419686
],
[
2.296255500000001,
2.5096983625950453,
1.4489752343129523
],
[
2.296255500000001,
2.5096983625950453,
4.346925389312952
],
[
2.2962555,
1.0817884045554326e-16,
2.897950155
],
[
4.592511000000001,
3.346264483460061,
2.0908393590931366e-7
]
] |
[
[
4.592511,
0,
2.812101948099505e-16
],
[
1.9217105189559214e-15,
5.019396725190091,
-2.8979498413740963
],
[
0,
0,
5.79590031
]
] |
[
19,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.226587
| 0
| 0
| 191
| 191
|
[
"Au",
"K"
] |
mp-1025227
|
mp-1025227
|
Rb2MgCl4
|
# generated using pymatgen
data_Rb2MgCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93944748
_cell_length_b 8.93944748
_cell_length_c 8.93944748
_cell_angle_alpha 147.12756460
_cell_angle_beta 147.12756460
_cell_angle_gamma 47.17493906
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MgCl4
_chemical_formula_sum 'Rb2 Mg1 Cl4'
_cell_volume 209.65902764
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35631700 0.35631700 0.00000000 1
Rb Rb1 1 0.64368300 0.64368300 0.00000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.15397100 0.15397100 0.00000000 1
Cl Cl4 1 0.84602900 0.84602900 0.00000000 1
Cl Cl5 1 0.50000000 0.00000000 0.50000000 1
Cl Cl6 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Rb2MgCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05879400
_cell_length_b 5.05879400
_cell_length_c 16.38511799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MgCl4
_chemical_formula_sum 'Rb4 Mg2 Cl8'
_cell_volume 419.31805468
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.64368300 1.0
Rb Rb1 1 0.50000000 0.50000000 0.85631700 1.0
Rb Rb2 1 0.50000000 0.50000000 0.14368300 1.0
Rb Rb3 1 0.00000000 0.00000000 0.35631700 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl6 1 0.00000000 0.00000000 0.84602900 1.0
Cl Cl7 1 0.50000000 0.50000000 0.65397100 1.0
Cl Cl8 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl9 1 0.00000000 0.50000000 0.00000000 1.0
Cl Cl10 1 0.50000000 0.50000000 0.34602900 1.0
Cl Cl11 1 0.00000000 0.00000000 0.15397100 1.0
Cl Cl12 1 0.00000000 0.50000000 0.50000000 1.0
Cl Cl13 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
1.5784159422006239,
1.7223148991988981,
5.35050798559167
],
[
2.8513921842727803,
3.1113441717937795,
0.7261902293700331
],
[
0,
0,
0
],
[
0.6820619870412366,
0.7442433208198134,
2.3120509687989483
],
[
3.747746139432168,
4.089415750172863,
3.7646472461627543
],
[
2.003774152351907,
4.833659070992677,
6.792385530985811
],
[
-0.21112991088479507,
2.4168295354963387,
8.22376016350496
]
] |
[
[
4.852067948242995,
0,
-1.4313746320482188
],
[
-0.42225982176959015,
4.833659070992677,
-1.4313746329900798
],
[
0,
0,
8.93944748
]
] |
[
37,
37,
12,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.27826
| 0.0009
| 0
| 139
| 139
|
[
"Cl",
"Mg",
"Rb"
] |
mp-20059
|
mp-20059
|
ZrMnGe
|
# generated using pymatgen
data_ZrMnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79978600
_cell_length_b 6.74313700
_cell_length_c 7.83990300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrMnGe
_chemical_formula_sum 'Zr4 Mn4 Ge4'
_cell_volume 200.87773876
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.53306900 0.67896900 1
Zr Zr1 1 0.25000000 0.03306900 0.82103100 1
Zr Zr2 1 0.75000000 0.96693100 0.17896900 1
Zr Zr3 1 0.75000000 0.46693100 0.32103100 1
Mn Mn4 1 0.75000000 0.86627500 0.56178100 1
Mn Mn5 1 0.25000000 0.13372500 0.43821900 1
Mn Mn6 1 0.75000000 0.36627500 0.93821900 1
Mn Mn7 1 0.25000000 0.63372500 0.06178100 1
Ge Ge8 1 0.75000000 0.73799200 0.87581900 1
Ge Ge9 1 0.25000000 0.76200800 0.37581900 1
Ge Ge10 1 0.25000000 0.26200800 0.12418100 1
Ge Ge11 1 0.75000000 0.23799200 0.62418100 1
|
# generated using pymatgen
data_ZrMnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79978600
_cell_length_b 6.74313700
_cell_length_c 7.83990300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrMnGe
_chemical_formula_sum 'Zr4 Mn4 Ge4'
_cell_volume 200.87773876
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.53306900 0.32103100 1.0
Zr Zr1 1 0.25000000 0.03306900 0.17896900 1.0
Zr Zr2 1 0.75000000 0.96693100 0.82103100 1.0
Zr Zr3 1 0.75000000 0.46693100 0.67896900 1.0
Mn Mn4 1 0.75000000 0.86627500 0.43821900 1.0
Mn Mn5 1 0.25000000 0.13372500 0.56178100 1.0
Mn Mn6 1 0.75000000 0.36627500 0.06178100 1.0
Mn Mn7 1 0.25000000 0.63372500 0.93821900 1.0
Ge Ge8 1 0.75000000 0.73799200 0.12418100 1.0
Ge Ge9 1 0.25000000 0.76200800 0.62418100 1.0
Ge Ge10 1 0.25000000 0.26200800 0.87581900 1.0
Ge Ge11 1 0.75000000 0.23799200 0.37581900 1.0
|
[
[
0.9499464999999998,
3.594557297453,
5.323051100007
],
[
0.9499465,
0.22298879745300001,
6.436803399992999
],
[
2.8498394999999994,
6.5201482025469994,
1.4030996000070004
],
[
2.8498395,
3.148579702547,
2.5168518999930005
],
[
2.8498394999999994,
5.841411004675,
4.404308547243
],
[
0.9499465,
0.9017259953250001,
3.435594452757
],
[
2.8498395,
2.469842504675,
7.355545952757
],
[
0.9499464999999998,
4.273294495325,
0.4843570472430003
],
[
2.8498394999999994,
4.976381160903999,
6.866336005557001
],
[
0.9499464999999997,
5.138324339096,
2.9463845055570004
],
[
0.9499464999999999,
1.766755839096,
0.9735669944430001
],
[
2.8498395,
1.604812660904,
4.893518494443
]
] |
[
[
3.799786,
0,
2.326697881172462e-16
],
[
-4.128980571631043e-16,
6.743137,
4.128980571631043e-16
],
[
0,
0,
7.839903
]
] |
[
40,
40,
40,
40,
25,
25,
25,
25,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.570863
| 0
| 0
| 62
| 62
|
[
"Zr",
"Mn",
"Ge"
] |
mp-971751
|
mp-971751
|
VRh
|
# generated using pymatgen
data_VRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44838293
_cell_length_b 4.44838293
_cell_length_c 2.79638600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 97.95994905
_symmetry_Int_Tables_number 1
_chemical_formula_structural VRh
_chemical_formula_sum 'V2 Rh2'
_cell_volume 54.80204739
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29640400 0.29640400 0.00000000 1
V V1 1 0.70359600 0.70359600 0.00000000 1
Rh Rh2 1 0.21429800 0.78570200 0.50000000 1
Rh Rh3 1 0.78570200 0.21429800 0.50000000 1
|
# generated using pymatgen
data_VRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83914999
_cell_length_b 6.71243399
_cell_length_c 2.79638600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VRh
_chemical_formula_sum 'V4 Rh4'
_cell_volume 109.60409455
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29640400 0.00000000 0.00000000 1.0
V V1 1 0.70359600 0.00000000 0.00000000 1.0
V V2 1 0.79640400 0.50000000 0.00000000 1.0
V V3 1 0.20359600 0.50000000 0.00000000 1.0
Rh Rh4 1 0.50000000 0.28570200 0.50000000 1.0
Rh Rh5 1 0.50000000 0.71429800 0.50000000 1.0
Rh Rh6 1 0.00000000 0.78570200 0.50000000 1.0
Rh Rh7 1 0.00000000 0.21429800 0.50000000 1.0
|
[
[
-7.995809058599738e-17,
1.3058147155844009,
1.1359289336569378
],
[
2.796386,
3.0997085418088894,
2.696438151999591
],
[
1.3981929999999998,
3.4614284343804225,
0.4692746842007863
],
[
1.398193,
0.9440948230128673,
3.3630924014557437
]
] |
[
[
2.796386,
0,
1.7122925820402353e-16
],
[
-2.697604977867957e-16,
4.40552325739329,
-0.616015844343471
],
[
0,
0,
4.44838293
]
] |
[
23,
23,
45,
45
] |
[
1,
1,
1
] | -0.386162
| 0
| 0
| 65
| 65
|
[
"Rh",
"V"
] |
mp-1025675
|
mp-1025675
|
Te4Mo2WSe2
|
# generated using pymatgen
data_Te4Mo2WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47532994
_cell_length_b 3.47532994
_cell_length_c 32.04541800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999890
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te4Mo2WSe2
_chemical_formula_sum 'Te4 Mo2 W1 Se2'
_cell_volume 335.18815396
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.66666700 0.33333300 0.71119100 1
Te Te1 1 0.66666700 0.33333300 0.17384000 1
Te Te2 1 0.66666700 0.33333300 0.82616000 1
Te Te3 1 0.66666700 0.33333300 0.28880900 1
Mo Mo4 1 0.33333300 0.66666700 0.76866600 1
Mo Mo5 1 0.33333300 0.66666700 0.23133400 1
W W6 1 0.66666700 0.33333300 0.00000000 1
Se Se7 1 0.33333300 0.66666700 0.05090300 1
Se Se8 1 0.33333300 0.66666700 0.94909700 1
|
# generated using pymatgen
data_Te4Mo2WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47532994
_cell_length_b 3.47532994
_cell_length_c 32.04541800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te4Mo2WSe2
_chemical_formula_sum 'Te4 Mo2 W1 Se2'
_cell_volume 335.18814980
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.66666667 0.33333333 0.71119100 1.0
Te Te1 1 0.66666667 0.33333333 0.17384000 1.0
Te Te2 1 0.66666667 0.33333333 0.82616000 1.0
Te Te3 1 0.66666667 0.33333333 0.28880900 1.0
Mo Mo4 1 0.33333333 0.66666667 0.76866600 1.0
Mo Mo5 1 0.33333333 0.66666667 0.23133400 1.0
W W6 1 0.66666667 0.33333333 0.00000000 1.0
Se Se7 1 0.33333333 0.66666667 0.05090300 1.0
Se Se8 1 0.33333333 0.66666667 0.94909700 1.0
|
[
[
4.92630936249391e-16,
2.0064826652615086,
9.255005127161999
],
[
4.92630936249391e-16,
2.0064826652615086,
26.474642534879997
],
[
4.92630936249391e-16,
2.0064826652615086,
5.57077546512
],
[
4.92630936249391e-16,
2.0064826652615086,
22.790412872838
],
[
1.7376649988912767,
1.003241332630754,
7.413194727612002
],
[
1.7376649988912767,
1.003241332630754,
24.632223272387996
],
[
4.92630936249391e-16,
2.0064826652615086,
32.045418
],
[
1.7376649988912767,
1.003241332630754,
30.414210087546
],
[
1.7376649988912767,
1.003241332630754,
1.6312079124540015
]
] |
[
[
3.4753299977825534,
0,
9.84480864229996e-16
],
[
-1.737664998891277,
3.0097239978922623,
2.1280258435009816e-16
],
[
0,
0,
32.045418
]
] |
[
52,
52,
52,
52,
42,
42,
74,
34,
34
] |
[
1,
1,
1
] | -0.635113
| 0.8862
| 0.059172
| 187
| 187
|
[
"Mo",
"Se",
"Te",
"W"
] |
mp-1520553
|
mp-1520553
|
KBaEuWO6
|
# generated using pymatgen
data_KBaEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03876843
_cell_length_b 6.03876843
_cell_length_c 6.03876843
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBaEuWO6
_chemical_formula_sum 'K1 Ba1 Eu1 W1 O6'
_cell_volume 155.71488557
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Eu Eu2 1 -0.00000000 0.00000000 0.00000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.72874196 0.27125804 0.27125804 1
O O5 1 0.27125804 0.72874196 0.72874196 1
O O6 1 0.72874196 0.27125804 0.72874196 1
O O7 1 0.27125804 0.72874196 0.27125804 1
O O8 1 0.72874196 0.72874196 0.27125804 1
O O9 1 0.27125804 0.27125804 0.72874196 1
|
# generated using pymatgen
data_KBaEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54010821
_cell_length_b 8.54010821
_cell_length_c 8.54010821
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBaEuWO6
_chemical_formula_sum 'K4 Ba4 Eu4 W4 O24'
_cell_volume 622.85954090
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.25000000 0.75000000 0.75000000 1.0
K K3 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba4 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Eu Eu8 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu9 1 0.00000000 0.50000000 0.50000000 1.0
Eu Eu10 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu11 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 0.27125804 1.0
O O17 1 0.00000000 0.00000000 0.72874196 1.0
O O18 1 0.00000000 0.77125804 0.50000000 1.0
O O19 1 0.00000000 0.22874196 0.50000000 1.0
O O20 1 0.72874196 0.00000000 0.00000000 1.0
O O21 1 0.77125804 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.77125804 1.0
O O23 1 0.00000000 0.50000000 0.22874196 1.0
O O24 1 0.00000000 0.27125804 0.00000000 1.0
O O25 1 0.00000000 0.72874196 0.00000000 1.0
O O26 1 0.72874196 0.50000000 0.50000000 1.0
O O27 1 0.77125804 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.77125804 1.0
O O29 1 0.50000000 0.00000000 0.22874196 1.0
O O30 1 0.50000000 0.77125804 0.00000000 1.0
O O31 1 0.50000000 0.22874196 0.00000000 1.0
O O32 1 0.22874196 0.00000000 0.50000000 1.0
O O33 1 0.27125804 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.27125804 1.0
O O35 1 0.50000000 0.50000000 0.72874196 1.0
O O36 1 0.50000000 0.27125804 0.50000000 1.0
O O37 1 0.50000000 0.72874196 0.50000000 1.0
O O38 1 0.22874196 0.50000000 0.00000000 1.0
O O39 1 0.27125804 0.50000000 0.50000000 1.0
|
[
[
1.7432422893171584,
1.2326584440273218,
3.0193842150000014
],
[
5.22972686795147,
3.6979753320819686,
9.058152645000002
],
[
0,
0,
0
],
[
3.486484578634314,
2.4653168880546454,
6.038768430000001
],
[
2.6889792626077256,
3.5931597220440867,
4.657448703335677
],
[
4.283989894660901,
1.3374740540652046,
7.420088156664325
],
[
4.283989894660901,
1.3374740540652046,
4.657448703335679
],
[
2.688979262607727,
3.5931597220440867,
7.420088156664325
],
[
5.081495210687488,
3.5931597220440867,
6.038768430000003
],
[
1.89147394658114,
1.3374740540652046,
6.038768430000001
]
] |
[
[
5.22972686795147,
0,
3.019384215000001
],
[
1.7432422893171557,
4.930633776109292,
3.0193842150000005
],
[
0,
0,
6.038768429999999
]
] |
[
19,
56,
63,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.730373
| 0
| 0.001941
| 216
| 216
|
[
"Ba",
"Eu",
"K",
"O",
"W"
] |
mp-1080594
|
mp-1080594
|
DyInCu
|
# generated using pymatgen
data_DyInCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49845070
_cell_length_b 7.49845070
_cell_length_c 3.90908300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000620
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyInCu
_chemical_formula_sum 'Dy3 In3 Cu3'
_cell_volume 190.34811374
_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 0.41054600 0.00000000 0.50000000 1
Dy Dy1 1 0.00000000 0.41054600 0.50000000 1
Dy Dy2 1 0.58945400 0.58945400 0.50000000 1
In In3 1 0.74669800 0.00000000 0.00000000 1
In In4 1 0.00000000 0.74669800 0.00000000 1
In In5 1 0.25330200 0.25330200 0.00000000 1
Cu Cu6 1 0.00000000 0.00000000 0.50000000 1
Cu Cu7 1 0.33333300 0.66666700 0.00000000 1
Cu Cu8 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_DyInCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49845070
_cell_length_b 7.49845070
_cell_length_c 3.90908300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyInCu
_chemical_formula_sum 'Dy3 In3 Cu3'
_cell_volume 190.34812550
_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 0.41054600 0.00000000 0.50000000 1.0
Dy Dy1 1 0.00000000 0.41054600 0.50000000 1.0
Dy Dy2 1 0.58945400 0.58945400 0.50000000 1.0
In In3 1 0.74669800 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.74669800 0.00000000 1.0
In In5 1 0.25330200 0.25330200 0.00000000 1.0
Cu Cu6 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu7 1 0.33333333 0.66666667 0.00000000 1.0
Cu Cu8 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
1.9545415000000015,
3.827824908596088,
2.209996293669431
],
[
1.9545415,
6.471284707243276e-17,
3.0784589410822
],
[
1.954541500000001,
2.666023480923854,
5.9592215179504135
],
[
3.9090830000000003,
1.6449047847621807,
0.9496864576015337
],
[
2.486214467969323e-15,
6.493848389519942,
1.8498534934906445
],
[
3.9090830000000016,
4.848943604757761,
4.698912154311913
],
[
1.9545415,
0,
1.1968114958878332e-16
],
[
3.9090830000000016,
4.329232259679962,
4.6846802944285885e-7
],
[
3.9090830000000008,
2.164616129839981,
3.7492255842340154
]
] |
[
[
3.909083,
0,
2.3936229917756664e-16
],
[
2.486214467969323e-15,
6.493848389519942,
-3.7492246472979547
],
[
0,
0,
7.498450699999999
]
] |
[
66,
66,
66,
49,
49,
49,
29,
29,
29
] |
[
1,
1,
1
] | -0.413759
| 0
| 0
| 189
| 189
|
[
"Cu",
"Dy",
"In"
] |
mp-571336
|
mp-571336
|
La4Pb3
|
# generated using pymatgen
data_La4Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59491069
_cell_length_b 8.59491069
_cell_length_c 8.59491069
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Pb3
_chemical_formula_sum 'La8 Pb6'
_cell_volume 488.76738029
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.00000000 0.35742700 1
La La1 1 0.50000000 0.00000000 0.85742700 1
La La2 1 0.64257300 0.64257300 0.64257300 1
La La3 1 0.00000000 0.35742700 0.50000000 1
La La4 1 0.14257300 0.14257300 0.14257300 1
La La5 1 0.85742700 0.50000000 0.00000000 1
La La6 1 0.00000000 0.85742700 0.50000000 1
La La7 1 0.35742700 0.50000000 0.00000000 1
Pb Pb8 1 0.12500000 0.75000000 0.87500000 1
Pb Pb9 1 0.87500000 0.12500000 0.75000000 1
Pb Pb10 1 0.62500000 0.37500000 0.25000000 1
Pb Pb11 1 0.37500000 0.25000000 0.62500000 1
Pb Pb12 1 0.75000000 0.87500000 0.12500000 1
Pb Pb13 1 0.25000000 0.62500000 0.37500000 1
|
# generated using pymatgen
data_La4Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.92454800
_cell_length_b 9.92454800
_cell_length_c 9.92454800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Pb3
_chemical_formula_sum 'La16 Pb12'
_cell_volume 977.53476106
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.42871350 0.07128650 0.92871350 1.0
La La1 1 0.67871350 0.82128650 0.17871350 1.0
La La2 1 0.32128650 0.32128650 0.32128650 1.0
La La3 1 0.07128650 0.92871350 0.42871350 1.0
La La4 1 0.07128650 0.07128650 0.07128650 1.0
La La5 1 0.17871350 0.67871350 0.82128650 1.0
La La6 1 0.82128650 0.17871350 0.67871350 1.0
La La7 1 0.92871350 0.42871350 0.07128650 1.0
La La8 1 0.92871350 0.57128650 0.42871350 1.0
La La9 1 0.17871350 0.32128650 0.67871350 1.0
La La10 1 0.82128650 0.82128650 0.82128650 1.0
La La11 1 0.57128650 0.42871350 0.92871350 1.0
La La12 1 0.57128650 0.57128650 0.57128650 1.0
La La13 1 0.67871350 0.17871350 0.32128650 1.0
La La14 1 0.32128650 0.67871350 0.17871350 1.0
La La15 1 0.42871350 0.92871350 0.57128650 1.0
Pb Pb16 1 0.12500000 0.00000000 0.75000000 1.0
Pb Pb17 1 0.75000000 0.12500000 0.00000000 1.0
Pb Pb18 1 0.25000000 0.37500000 0.00000000 1.0
Pb Pb19 1 0.37500000 0.00000000 0.25000000 1.0
Pb Pb20 1 0.00000000 0.75000000 0.12500000 1.0
Pb Pb21 1 0.00000000 0.25000000 0.37500000 1.0
Pb Pb22 1 0.62500000 0.50000000 0.25000000 1.0
Pb Pb23 1 0.25000000 0.62500000 0.50000000 1.0
Pb Pb24 1 0.75000000 0.87500000 0.50000000 1.0
Pb Pb25 1 0.87500000 0.50000000 0.75000000 1.0
Pb Pb26 1 0.50000000 0.25000000 0.62500000 1.0
Pb Pb27 1 0.50000000 0.75000000 0.87500000 1.0
|
[
[
2.6035000157539288,
4.509394303792516,
-2.4565028298063214
],
[
0.5776601378303853,
1.0005367080076648,
4.70592274551124
],
[
-1.1553202756607739,
7.017715191569698,
4.7059227457828925
],
[
0.5776601378303851,
6.017178483562032,
0.40846740051123825
],
[
2.8963594801863106,
7.017715191569699,
3.2734376301477726
],
[
-2.0258398779235427,
3.5088575957848493,
5.93702337351219
],
[
2.603500015753928,
2.508320887777183,
1.8409525151936785
],
[
-2.0258398779235427,
3.5088575957848493,
1.6395680285121903
],
[
-2.532299847404429,
6.1405007926234845,
-0.7162425571030516
],
[
0.5064599694808853,
2.6316431968386356,
-0.7162425575793905
],
[
5.571059664289742,
0.8772143989462119,
0.7162425566267105
],
[
0.5064599694808849,
4.3860719947310605,
3.5812127874206103
],
[
4.0516797558470845,
5.263286393677274,
0.71624255686488
],
[
4.051679755847085,
1.7544287978924245,
5.013697901864881
]
] |
[
[
8.10335951169417,
0,
-2.8649702312702394
],
[
-4.051679755847086,
7.017715191569699,
-2.864970229364881
],
[
0,
0,
8.59491069
]
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
82,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.626475
| 0.0534
| 0
| 220
| 220
|
[
"La",
"Pb"
] |
mp-1187865
|
mp-1187865
|
YTmRu2
|
# generated using pymatgen
data_YTmRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78225650
_cell_length_b 4.78225650
_cell_length_c 4.78225650
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTmRu2
_chemical_formula_sum 'Y1 Tm1 Ru2'
_cell_volume 77.33633740
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Tm Tm1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_YTmRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76313200
_cell_length_b 6.76313200
_cell_length_c 6.76313200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTmRu2
_chemical_formula_sum 'Y4 Tm4 Ru8'
_cell_volume 309.34534976
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.50000000 0.50000000 1.0
Y Y2 1 0.50000000 0.00000000 0.50000000 1.0
Y Y3 1 0.50000000 0.50000000 0.00000000 1.0
Tm Tm4 1 0.00000000 0.50000000 0.00000000 1.0
Tm Tm5 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm6 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.7610370776088375,
1.952348040684696,
4.7822565
],
[
4.141555616413256,
2.928522061027045,
7.17338475
],
[
1.3805185388044183,
0.976174020342348,
2.3911282499999995
]
] |
[
[
4.141555616413256,
0,
2.3911282500000004
],
[
1.3805185388044179,
3.904696081369394,
2.3911282500000004
],
[
0,
0,
4.782256499999999
]
] |
[
39,
69,
44,
44
] |
[
1,
1,
1
] | -0.34499
| 0
| 0.021396
| 225
| 225
|
[
"Ru",
"Tm",
"Y"
] |
mp-1542774
|
mp-1542774
|
Mn3Zn2O8
|
# generated using pymatgen
data_Mn3Zn2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77342412
_cell_length_b 5.77342412
_cell_length_c 4.97342217
_cell_angle_alpha 78.00816305
_cell_angle_beta 78.00816305
_cell_angle_gamma 60.08612260
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3Zn2O8
_chemical_formula_sum 'Mn3 Zn2 O8'
_cell_volume 139.49050767
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.74407900 0.25592100 0.50000000 1
Mn Mn2 1 0.25592100 0.74407900 0.50000000 1
Zn Zn3 1 0.28821800 0.28821800 0.11910800 1
Zn Zn4 1 0.71178200 0.71178200 0.88089200 1
O O5 1 0.60725100 0.60725100 0.58883400 1
O O6 1 0.39274900 0.39274900 0.41116600 1
O O7 1 0.10076800 0.10076800 0.61990000 1
O O8 1 0.89923200 0.89923200 0.38010000 1
O O9 1 0.11192700 0.65843000 0.87557500 1
O O10 1 0.65843000 0.11192700 0.87557500 1
O O11 1 0.34157000 0.88807300 0.12442500 1
O O12 1 0.88807300 0.34157000 0.12442500 1
|
# generated using pymatgen
data_Mn3Zn2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99552200
_cell_length_b 5.78093800
_cell_length_c 4.97342217
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.88766393
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3Zn2O8
_chemical_formula_sum 'Mn6 Zn4 O16'
_cell_volume 278.98101520
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.75592100 0.50000000 1.0
Mn Mn2 1 0.50000000 0.24407900 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn4 1 0.00000000 0.25592100 0.50000000 1.0
Mn Mn5 1 0.00000000 0.74407900 0.50000000 1.0
Zn Zn6 1 0.71178200 0.00000000 0.11910800 1.0
Zn Zn7 1 0.28821800 0.00000000 0.88089200 1.0
Zn Zn8 1 0.21178200 0.50000000 0.11910800 1.0
Zn Zn9 1 0.78821800 0.50000000 0.88089200 1.0
O O10 1 0.39274900 0.00000000 0.58883400 1.0
O O11 1 0.60725100 0.00000000 0.41116600 1.0
O O12 1 0.89923200 0.00000000 0.61990000 1.0
O O13 1 0.10076800 0.00000000 0.38010000 1.0
O O14 1 0.61482150 0.27325150 0.87557500 1.0
O O15 1 0.61482150 0.72674850 0.87557500 1.0
O O16 1 0.38517850 0.27325150 0.12442500 1.0
O O17 1 0.38517850 0.72674850 0.12442500 1.0
O O18 1 0.89274900 0.50000000 0.58883400 1.0
O O19 1 0.10725100 0.50000000 0.41116600 1.0
O O20 1 0.39923200 0.50000000 0.61990000 1.0
O O21 1 0.60076800 0.50000000 0.38010000 1.0
O O22 1 0.11482150 0.77325150 0.87557500 1.0
O O23 1 0.11482150 0.22674850 0.87557500 1.0
O O24 1 0.88517850 0.77325150 0.12442500 1.0
O O25 1 0.88517850 0.22674850 0.12442500 1.0
|
[
[
0,
0,
0
],
[
2.8898717347533722,
3.6953652695172985,
4.136557493859035
],
[
2.5897732896709416,
1.2709961914529726,
5.549399427676968
],
[
4.723013944101882,
3.534966693412342,
7.069037834426875
],
[
0.7566310803224319,
1.4313947675579297,
2.61691908710913
],
[
2.241721750311409,
1.9505334974346134,
3.8231809087718776
],
[
3.2379232741129043,
3.0158279635356586,
5.862776012764127
],
[
2.4019529956789123,
4.46591114927122,
8.173482806837697
],
[
3.077692028745401,
0.5004503116990522,
1.5124741146983072
],
[
0.8152961953239238,
1.696360084223616,
6.2392413991724585
],
[
1.1512626253176625,
4.410491521728252,
4.657535567541509
],
[
4.328382399106651,
0.5558699392420196,
5.028421353994497
],
[
4.6643488291003905,
3.2700013767466563,
3.446715522363547
]
] |
[
[
4.864888234445597,
0,
1.0333395121644742
],
[
0.6147567899787169,
4.966361460970272,
2.8791932893715315
],
[
0,
0,
5.77342412
]
] |
[
25,
25,
25,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.823836
| 1.2929
| 0
| 12
| 12
|
[
"Mn",
"O",
"Zn"
] |
mp-1103634
|
mp-1103634
|
MnNiAs
|
# generated using pymatgen
data_MnNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16658400
_cell_length_b 3.77855900
_cell_length_c 6.98659000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNiAs
_chemical_formula_sum 'Mn4 Ni4 As4'
_cell_volume 162.79314656
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.02311900 0.25000000 0.32093100 1
Mn Mn1 1 0.52311900 0.25000000 0.17906900 1
Mn Mn2 1 0.97688100 0.75000000 0.67906900 1
Mn Mn3 1 0.47688100 0.75000000 0.82093100 1
Ni Ni4 1 0.14231500 0.25000000 0.94158100 1
Ni Ni5 1 0.64231500 0.25000000 0.55841900 1
Ni Ni6 1 0.85768500 0.75000000 0.05841900 1
Ni Ni7 1 0.35768500 0.75000000 0.44158100 1
As As8 1 0.25827900 0.25000000 0.62334600 1
As As9 1 0.75827900 0.25000000 0.87665400 1
As As10 1 0.74172100 0.75000000 0.37665400 1
As As11 1 0.24172100 0.75000000 0.12334600 1
|
# generated using pymatgen
data_MnNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77855900
_cell_length_b 6.16658400
_cell_length_c 6.98659000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNiAs
_chemical_formula_sum 'Mn4 Ni4 As4'
_cell_volume 162.79314656
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.25000000 0.02311900 0.32093100 1.0
Mn Mn1 1 0.25000000 0.52311900 0.17906900 1.0
Mn Mn2 1 0.75000000 0.97688100 0.67906900 1.0
Mn Mn3 1 0.75000000 0.47688100 0.82093100 1.0
Ni Ni4 1 0.25000000 0.14231500 0.94158100 1.0
Ni Ni5 1 0.25000000 0.64231500 0.55841900 1.0
Ni Ni6 1 0.75000000 0.85768500 0.05841900 1.0
Ni Ni7 1 0.75000000 0.35768500 0.44158100 1.0
As As8 1 0.25000000 0.25827900 0.62334600 1.0
As As9 1 0.25000000 0.75827900 0.87665400 1.0
As As10 1 0.75000000 0.74172100 0.37665400 1.0
As As11 1 0.75000000 0.24172100 0.12334600 1.0
|
[
[
2.8339192499999997,
6.0240187445040005,
4.744376684710001
],
[
2.83391925,
2.940726744504,
5.735508315290001
],
[
0.9446397499999996,
0.14256525549599933,
2.24221331529
],
[
0.9446397499999993,
3.2258572554959994,
1.2510816847100013
],
[
2.8339192499999997,
5.28898659804,
0.40814960121000127
],
[
2.83391925,
2.2056945980400005,
3.08514539879
],
[
0.9446397499999996,
0.8775974019599998,
6.57844039879
],
[
0.9446397499999993,
3.96088940196,
3.90144460121
],
[
2.8339192499999997,
4.573884851064001,
2.6315270698600006
],
[
2.83391925,
1.4905928510639999,
0.8617679301400006
],
[
0.9446397499999994,
1.5926991489360003,
4.355062930140001
],
[
0.9446397499999992,
4.675991148936,
6.12482206986
]
] |
[
[
3.778559,
0,
2.313700092369712e-16
],
[
-3.7759436786366413e-16,
6.166584,
3.7759436786366413e-16
],
[
0,
0,
6.98659
]
] |
[
25,
25,
25,
25,
28,
28,
28,
28,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.249027
| 0
| 0.007515
| 62
| 62
|
[
"As",
"Mn",
"Ni"
] |
mp-27931
|
mp-27931
|
Rb2SnO2
|
# generated using pymatgen
data_Rb2SnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88714300
_cell_length_b 7.64196100
_cell_length_c 11.43767100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2SnO2
_chemical_formula_sum 'Rb8 Sn4 O8'
_cell_volume 514.57300873
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00107900 0.64698800 0.74155500 1
Rb Rb1 1 0.49892100 0.35301200 0.24155500 1
Rb Rb2 1 0.00288300 0.60860300 0.41768600 1
Rb Rb3 1 0.49711700 0.39139700 0.91768600 1
Rb Rb4 1 0.99711700 0.10860300 0.08231400 1
Rb Rb5 1 0.50288300 0.89139700 0.58231400 1
Rb Rb6 1 0.50107900 0.85301200 0.25844500 1
Rb Rb7 1 0.99892100 0.14698800 0.75844500 1
Sn Sn8 1 0.49561700 0.88937500 0.94339400 1
Sn Sn9 1 0.50438300 0.38937500 0.55660600 1
Sn Sn10 1 0.00438300 0.11062500 0.44339400 1
Sn Sn11 1 0.99561700 0.61062500 0.05660600 1
O O12 1 0.33767800 0.69469900 0.04764900 1
O O13 1 0.49639300 0.58305400 0.43486200 1
O O14 1 0.99639300 0.91694600 0.56513800 1
O O15 1 0.16232200 0.30530100 0.54764900 1
O O16 1 0.50360700 0.08305400 0.06513800 1
O O17 1 0.66232200 0.19469900 0.45235100 1
O O18 1 0.83767800 0.80530100 0.95235100 1
O O19 1 0.00360700 0.41694600 0.93486200 1
|
# generated using pymatgen
data_Rb2SnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88714300
_cell_length_b 7.64196100
_cell_length_c 11.43767100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2SnO2
_chemical_formula_sum 'Rb8 Sn4 O8'
_cell_volume 514.57300873
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00107900 0.64698800 0.74155500 1.0
Rb Rb1 1 0.49892100 0.35301200 0.24155500 1.0
Rb Rb2 1 0.00288300 0.60860300 0.41768600 1.0
Rb Rb3 1 0.49711700 0.39139700 0.91768600 1.0
Rb Rb4 1 0.99711700 0.10860300 0.08231400 1.0
Rb Rb5 1 0.50288300 0.89139700 0.58231400 1.0
Rb Rb6 1 0.50107900 0.85301200 0.25844500 1.0
Rb Rb7 1 0.99892100 0.14698800 0.75844500 1.0
Sn Sn8 1 0.49561700 0.88937500 0.94339400 1.0
Sn Sn9 1 0.50438300 0.38937500 0.55660600 1.0
Sn Sn10 1 0.00438300 0.11062500 0.44339400 1.0
Sn Sn11 1 0.99561700 0.61062500 0.05660600 1.0
O O12 1 0.33767800 0.69469900 0.04764900 1.0
O O13 1 0.49639300 0.58305400 0.43486200 1.0
O O14 1 0.99639300 0.91694600 0.56513800 1.0
O O15 1 0.16232200 0.30530100 0.54764900 1.0
O O16 1 0.50360700 0.08305400 0.06513800 1.0
O O17 1 0.66232200 0.19469900 0.45235100 1.0
O O18 1 0.83767800 0.80530100 0.95235100 1.0
O O19 1 0.00360700 0.41694600 0.93486200 1.0
|
[
[
0.006352227296999698,
4.944257063468,
8.481662118405
],
[
2.937219272703,
2.697703936532,
2.762826618405
],
[
0.016972633268999716,
4.650920390483,
4.777355049306
],
[
2.9265988667309997,
2.991040609517,
10.496190549306
],
[
5.870170366731,
0.8299398904830001,
0.9414804506940004
],
[
2.9605441332689995,
6.8120211095170005,
6.660315950694001
],
[
2.949923727297,
6.518684436532,
2.9560088815950003
],
[
5.8807907727029995,
1.1232765634680002,
8.674844381595001
],
[
2.9177681522309995,
6.796569064375,
10.790230195374
],
[
2.969374847769,
2.975588564375,
6.366276304626001
],
[
0.025803347768999948,
0.845391935625,
5.071394695374
],
[
5.861339652231,
4.666372435625,
0.6474408046260006
],
[
1.9879586739539996,
5.308862664739,
0.5449935854790005
],
[
2.9223365751989996,
4.455675928894,
4.9738084864020005
],
[
5.865908075199,
7.007265571106,
6.463862513598001
],
[
0.9556128260459998,
2.333098335261,
6.263829085479001
],
[
2.964806424801,
0.634695428894,
0.7450270135980003
],
[
3.899184326046,
1.4878821647390001,
5.173841914521001
],
[
4.931530173954,
6.154078835261,
10.892677414521
],
[
0.021234924800999807,
3.186285071106,
10.692643986402
]
] |
[
[
5.887143,
0,
3.6048354155363734e-16
],
[
-4.679351538929453e-16,
7.641961,
4.679351538929453e-16
],
[
0,
0,
11.437671
]
] |
[
37,
37,
37,
37,
37,
37,
37,
37,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.644155
| 2.2261
| 0
| 19
| 19
|
[
"O",
"Rb",
"Sn"
] |
mp-1087547
|
mp-1087547
|
EuCu
|
# generated using pymatgen
data_EuCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40918500
_cell_length_b 5.93129200
_cell_length_c 7.76431800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCu
_chemical_formula_sum 'Eu4 Cu4'
_cell_volume 203.05371549
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.36953900 0.68125600 1
Eu Eu1 1 0.25000000 0.13046100 0.18125600 1
Eu Eu2 1 0.75000000 0.63046100 0.31874400 1
Eu Eu3 1 0.75000000 0.86953900 0.81874400 1
Cu Cu4 1 0.25000000 0.89573400 0.52969800 1
Cu Cu5 1 0.25000000 0.60426600 0.02969800 1
Cu Cu6 1 0.75000000 0.10426600 0.47030200 1
Cu Cu7 1 0.75000000 0.39573400 0.97030200 1
|
# generated using pymatgen
data_EuCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40918500
_cell_length_b 5.93129200
_cell_length_c 7.76431800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCu
_chemical_formula_sum 'Eu4 Cu4'
_cell_volume 203.05371549
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.36953900 0.68125600 1.0
Eu Eu1 1 0.25000000 0.13046100 0.18125600 1.0
Eu Eu2 1 0.75000000 0.63046100 0.31874400 1.0
Eu Eu3 1 0.75000000 0.86953900 0.81874400 1.0
Cu Cu4 1 0.25000000 0.89573400 0.52969800 1.0
Cu Cu5 1 0.25000000 0.60426600 0.02969800 1.0
Cu Cu6 1 0.75000000 0.10426600 0.47030200 1.0
Cu Cu7 1 0.75000000 0.39573400 0.97030200 1.0
|
[
[
1.1022962499999998,
2.191843714388,
5.289488223408
],
[
1.10229625,
0.7738022856119999,
1.4073292234080002
],
[
3.3068887499999993,
3.739448285612,
2.4748297765920007
],
[
3.3068887499999993,
5.157489714387999,
6.356988776592001
],
[
1.1022962499999998,
5.312859908328,
4.112743715964
],
[
1.1022962499999998,
3.5840780916719996,
0.2305847159640003
],
[
3.3068887499999997,
0.618432091672,
3.651574284036
],
[
3.3068887499999997,
2.347213908328,
7.533733284036001
]
] |
[
[
4.409185,
0,
2.699847148549261e-16
],
[
-3.6318688813041514e-16,
5.931292,
3.6318688813041514e-16
],
[
0,
0,
7.764318
]
] |
[
63,
63,
63,
63,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.134172
| 0
| 0
| 62
| 62
|
[
"Cu",
"Eu"
] |
mp-1543154
|
mp-1543154
|
MgMnF6
|
# generated using pymatgen
data_MgMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36269891
_cell_length_b 5.36269891
_cell_length_c 5.36269890
_cell_angle_alpha 58.25307265
_cell_angle_beta 58.25307265
_cell_angle_gamma 58.25306938
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMnF6
_chemical_formula_sum 'Mg1 Mn1 F6'
_cell_volume 104.68841460
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.67512100 0.84800400 0.23712000 1
F F3 1 0.84800400 0.23712000 0.67512100 1
F F4 1 0.76288000 0.32487900 0.15199600 1
F F5 1 0.15199600 0.76288000 0.32487900 1
F F6 1 0.32487900 0.15199600 0.76288000 1
F F7 1 0.23712000 0.67512100 0.84800400 1
|
# generated using pymatgen
data_MgMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22048013
_cell_length_b 5.22048013
_cell_length_c 13.30663805
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMnF6
_chemical_formula_sum 'Mg3 Mn3 F18'
_cell_volume 314.06523863
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.33333333 0.66666667 0.16666667 1.0
Mg Mg1 1 1.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.66666667 0.33333333 0.83333333 1.0
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn4 1 0.66666667 0.33333333 0.33333333 1.0
Mn Mn5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.07207767 0.31703833 0.07991833 1.0
F F7 1 0.68296167 0.75503933 0.07991833 1.0
F F8 1 0.42170600 0.40541100 0.25341500 1.0
F F9 1 0.98370500 0.57829400 0.25341500 1.0
F F10 1 0.59458900 0.01629500 0.25341500 1.0
F F11 1 0.24496067 0.92792233 0.07991833 1.0
F F12 1 0.73874433 0.65037167 0.41325167 1.0
F F13 1 0.34962833 0.08837267 0.41325167 1.0
F F14 1 0.08837267 0.73874433 0.58674833 1.0
F F15 1 0.65037167 0.91162733 0.58674833 1.0
F F16 1 0.26125567 0.34962833 0.58674833 1.0
F F17 1 0.91162733 0.26125567 0.41325167 1.0
F F18 1 0.40541100 0.98370500 0.74658500 1.0
F F19 1 0.01629500 0.42170600 0.74658500 1.0
F F20 1 0.75503933 0.07207767 0.92008167 1.0
F F21 1 0.31703833 0.24496067 0.92008167 1.0
F F22 1 0.92792233 0.68296167 0.92008167 1.0
F F23 1 0.57829400 0.59458900 0.74658500 1.0
|
[
[
3.0662874709348396,
2.140368427109942,
5.2223660721124885
],
[
0,
0,
0
],
[
4.928634398216214,
2.890015345757783,
5.156019817324585
],
[
2.4146128362671715,
3.630081975325879,
4.043051995822692
],
[
2.680987797801671,
3.2656885313472657,
6.840978725082958
],
[
3.7179621056025085,
0.6506548788940056,
6.401680148402285
],
[
1.2039405436534651,
1.3907215084621019,
5.288712326900393
],
[
3.451587144068008,
1.015048322872619,
3.6037534191420195
]
] |
[
[
4.560334277437426,
0,
2.5410166221124886
],
[
1.5722406644322535,
4.280736854219884,
2.541016622112488
],
[
0,
0,
5.3626989
]
] |
[
12,
25,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.019225
| 2.8029
| 0
| 148
| 148
|
[
"F",
"Mg",
"Mn"
] |
mp-1206894
|
mp-1206894
|
Lu3AlC
|
# generated using pymatgen
data_Lu3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74756700
_cell_length_b 4.74756700
_cell_length_c 4.74756700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3AlC
_chemical_formula_sum 'Lu3 Al1 C1'
_cell_volume 107.00727565
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.50000000 0.00000000 0.00000000 1
Lu Lu1 1 0.00000000 0.50000000 0.00000000 1
Lu Lu2 1 0.00000000 0.00000000 0.50000000 1
Al Al3 1 0.50000000 0.50000000 0.50000000 1
C C4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Lu3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74756700
_cell_length_b 4.74756700
_cell_length_c 4.74756700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3AlC
_chemical_formula_sum 'Lu3 Al1 C1'
_cell_volume 107.00727565
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu2 1 0.00000000 0.00000000 0.50000000 1.0
Al Al3 1 0.50000000 0.50000000 0.50000000 1.0
C C4 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.3737835,
0,
1.4535231825719005e-16
],
[
-1.4535231825719005e-16,
2.3737835,
1.4535231825719005e-16
],
[
0,
0,
2.3737835
],
[
2.3737835,
2.3737835,
2.3737835000000005
],
[
0,
0,
0
]
] |
[
[
4.747567,
0,
2.907046365143801e-16
],
[
-2.907046365143801e-16,
4.747567,
2.907046365143801e-16
],
[
0,
0,
4.747567
]
] |
[
71,
71,
71,
13,
6
] |
[
1,
1,
1
] | -0.48238
| 0.0653
| 0
| 221
| 221
|
[
"Al",
"C",
"Lu"
] |
mp-998601
|
mp-998601
|
KCaCl3
|
# generated using pymatgen
data_KCaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40737222
_cell_length_b 5.40737222
_cell_length_c 5.40651703
_cell_angle_alpha 89.99604413
_cell_angle_beta 89.99604413
_cell_angle_gamma 90.02171300
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCaCl3
_chemical_formula_sum 'K1 Ca1 Cl3'
_cell_volume 158.08478525
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99804700 0.99804700 0.00001500 1
Ca Ca1 1 0.49789400 0.49789400 0.51478700 1
Cl Cl2 1 0.99942100 0.49552300 0.51722400 1
Cl Cl3 1 0.50728900 0.50728900 0.01485900 1
Cl Cl4 1 0.49552300 0.99942100 0.51722400 1
|
# generated using pymatgen
data_KCaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64572999
_cell_length_b 7.64862799
_cell_length_c 5.40651703
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00559551
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCaCl3
_chemical_formula_sum 'K2 Ca2 Cl6'
_cell_volume 316.16957018
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00195300 0.00000000 0.00001500 1.0
K K1 1 0.50195300 0.50000000 0.00001500 1.0
Ca Ca2 1 0.50210600 0.00000000 0.51478700 1.0
Ca Ca3 1 0.00210600 0.50000000 0.51478700 1.0
Cl Cl4 1 0.25252800 0.74805100 0.51722400 1.0
Cl Cl5 1 0.49271100 0.00000000 0.01485900 1.0
Cl Cl6 1 0.25252800 0.25194900 0.51722400 1.0
Cl Cl7 1 0.75252800 0.24805100 0.51722400 1.0
Cl Cl8 1 0.99271100 0.50000000 0.01485900 1.0
Cl Cl9 1 0.75252800 0.75194900 0.51722400 1.0
|
[
[
5.406436648769718,
0.010560597162149313,
5.396442347814313
],
[
2.623499869202305,
2.7150738344588787,
2.6931459763667744
],
[
2.610136875700448,
0.0031308682830943645,
2.679298279503872
],
[
5.326365599666363,
2.6642715762210947,
2.7437423720962
],
[
2.6103250727584806,
2.727894713041294,
5.4050949120779705
]
] |
[
[
5.406517017113757,
0,
-0.00037328191863706956
],
[
0.00037348244690907053,
5.407371818816901,
0.0020491957906919344
],
[
0,
0,
5.407372220000001
]
] |
[
19,
20,
17,
17,
17
] |
[
1,
1,
1
] | -2.56531
| 4.799
| 0.045666
| 8
| 8
|
[
"Ca",
"Cl",
"K"
] |
mp-1225553
|
mp-1225553
|
Dy2CoGe4
|
# generated using pymatgen
data_Dy2CoGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13637500
_cell_length_b 4.14090200
_cell_length_c 8.17734164
_cell_angle_alpha 75.33342308
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2CoGe4
_chemical_formula_sum 'Dy2 Co1 Ge4'
_cell_volume 135.50024892
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.25000000 0.89316900 0.21366100 1
Dy Dy1 1 0.75000000 0.10007800 0.79984400 1
Co Co2 1 0.25000000 0.68927200 0.62145600 1
Ge Ge3 1 0.25000000 0.25641100 0.48717700 1
Ge Ge4 1 0.75000000 0.75466800 0.49066300 1
Ge Ge5 1 0.25000000 0.54431400 0.91137200 1
Ge Ge6 1 0.75000000 0.44108700 0.11782600 1
|
# generated using pymatgen
data_Dy2CoGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14090200
_cell_length_b 15.82177600
_cell_length_c 4.13637500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2CoGe4
_chemical_formula_sum 'Dy4 Co2 Ge8'
_cell_volume 271.00049785
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39316950 0.50000000 1.0
Dy Dy1 1 0.00000000 0.10007800 0.00000000 1.0
Dy Dy2 1 0.00000000 0.89316950 0.50000000 1.0
Dy Dy3 1 0.50000000 0.60007800 0.00000000 1.0
Co Co4 1 0.50000000 0.18927200 0.50000000 1.0
Co Co5 1 0.00000000 0.68927200 0.50000000 1.0
Ge Ge6 1 0.00000000 0.25641150 0.50000000 1.0
Ge Ge7 1 0.50000000 0.25466850 0.00000000 1.0
Ge Ge8 1 0.50000000 0.04431400 0.50000000 1.0
Ge Ge9 1 0.00000000 0.44108700 0.00000000 1.0
Ge Ge10 1 0.50000000 0.75641150 0.50000000 1.0
Ge Ge11 1 0.00000000 0.75466850 0.00000000 1.0
Ge Ge12 1 0.00000000 0.54431400 0.50000000 1.0
Ge Ge13 1 0.50000000 0.94108700 0.00000000 1.0
|
[
[
1.03409375,
0.42795812329311644,
1.6351730676270206
],
[
3.1022812499999994,
3.605063467473444,
5.59707433288526
],
[
1.0340937499999998,
1.2447680589218708,
4.756075222583505
],
[
1.0340937499999998,
2.978793643950968,
3.20419785275358
],
[
3.1022812499999994,
0.982789425682145,
3.7551016688571575
],
[
1.0340937499999996,
1.8254659306463261,
6.974836171436712
],
[
3.1022812499999994,
2.238990532286115,
0.3775110634728531
]
] |
[
[
4.136375,
0,
2.532799201911567e-16
],
[
-2.45295116474784e-16,
4.005973259319634,
-1.0484501033525742
],
[
0,
0,
8.177341640112965
]
] |
[
66,
66,
27,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.64733
| 0
| 0
| 38
| 38
|
[
"Co",
"Dy",
"Ge"
] |
mp-1212041
|
mp-1212041
|
In2CuS4
|
# generated using pymatgen
data_In2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49846295
_cell_length_b 7.49846295
_cell_length_c 7.49846295
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2CuS4
_chemical_formula_sum 'In4 Cu2 S8'
_cell_volume 298.12730346
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12500000 0.12500000 0.12500000 1
In In1 1 0.12500000 0.12500000 0.62500000 1
In In2 1 0.12500000 0.62500000 0.12500000 1
In In3 1 0.62500000 0.12500000 0.12500000 1
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1
Cu Cu5 1 0.75000000 0.75000000 0.75000000 1
S S6 1 0.37357200 0.37357200 0.37357200 1
S S7 1 0.37357200 0.37357200 0.87928500 1
S S8 1 0.37357200 0.87928500 0.37357200 1
S S9 1 0.87928500 0.37357200 0.37357200 1
S S10 1 0.87642800 0.87642800 0.87642800 1
S S11 1 0.87642800 0.87642800 0.37071500 1
S S12 1 0.87642800 0.37071500 0.87642800 1
S S13 1 0.37071500 0.87642800 0.87642800 1
|
# generated using pymatgen
data_In2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.60442800
_cell_length_b 10.60442800
_cell_length_c 10.60442800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2CuS4
_chemical_formula_sum 'In16 Cu8 S32'
_cell_volume 1192.50921412
_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
In In0 1 0.12500000 0.12500000 0.62500000 1.0
In In1 1 0.12500000 0.37500000 0.87500000 1.0
In In2 1 0.37500000 0.37500000 0.62500000 1.0
In In3 1 0.37500000 0.12500000 0.87500000 1.0
In In4 1 0.12500000 0.62500000 0.12500000 1.0
In In5 1 0.12500000 0.87500000 0.37500000 1.0
In In6 1 0.37500000 0.87500000 0.12500000 1.0
In In7 1 0.37500000 0.62500000 0.37500000 1.0
In In8 1 0.62500000 0.12500000 0.12500000 1.0
In In9 1 0.62500000 0.37500000 0.37500000 1.0
In In10 1 0.87500000 0.37500000 0.12500000 1.0
In In11 1 0.87500000 0.12500000 0.37500000 1.0
In In12 1 0.62500000 0.62500000 0.62500000 1.0
In In13 1 0.62500000 0.87500000 0.87500000 1.0
In In14 1 0.87500000 0.87500000 0.62500000 1.0
In In15 1 0.87500000 0.62500000 0.87500000 1.0
Cu Cu16 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu17 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu18 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu19 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu20 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu21 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu22 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu23 1 0.75000000 0.75000000 0.25000000 1.0
S S24 1 0.37357200 0.37357200 0.87357200 1.0
S S25 1 0.37357200 0.62642800 0.12642800 1.0
S S26 1 0.12642800 0.12642800 0.87357200 1.0
S S27 1 0.12642800 0.87357200 0.12642800 1.0
S S28 1 0.37642800 0.37642800 0.37642800 1.0
S S29 1 0.37642800 0.12357200 0.12357200 1.0
S S30 1 0.12357200 0.12357200 0.37642800 1.0
S S31 1 0.12357200 0.37642800 0.12357200 1.0
S S32 1 0.37357200 0.87357200 0.37357200 1.0
S S33 1 0.37357200 0.12642800 0.62642800 1.0
S S34 1 0.12642800 0.62642800 0.37357200 1.0
S S35 1 0.12642800 0.37357200 0.62642800 1.0
S S36 1 0.37642800 0.87642800 0.87642800 1.0
S S37 1 0.37642800 0.62357200 0.62357200 1.0
S S38 1 0.12357200 0.62357200 0.87642800 1.0
S S39 1 0.12357200 0.87642800 0.62357200 1.0
S S40 1 0.87357200 0.37357200 0.37357200 1.0
S S41 1 0.87357200 0.62642800 0.62642800 1.0
S S42 1 0.62642800 0.12642800 0.37357200 1.0
S S43 1 0.62642800 0.87357200 0.62642800 1.0
S S44 1 0.87642800 0.37642800 0.87642800 1.0
S S45 1 0.87642800 0.12357200 0.62357200 1.0
S S46 1 0.62357200 0.12357200 0.87642800 1.0
S S47 1 0.62357200 0.37642800 0.62357200 1.0
S S48 1 0.87357200 0.87357200 0.87357200 1.0
S S49 1 0.87357200 0.12642800 0.12642800 1.0
S S50 1 0.62642800 0.62642800 0.87357200 1.0
S S51 1 0.62642800 0.37357200 0.12642800 1.0
S S52 1 0.87642800 0.87642800 0.37642800 1.0
S S53 1 0.87642800 0.62357200 0.12357200 1.0
S S54 1 0.62357200 0.62357200 0.37642800 1.0
S S55 1 0.62357200 0.87642800 0.12357200 1.0
|
[
[
4.329239602690934,
5.357160690777201,
11.247694425
],
[
6.493859404036403,
2.295926010333086,
11.247694425
],
[
7.576169304709136,
5.357160690777201,
13.122310162500002
],
[
7.576169304709136,
5.357160690777201,
9.373078687500001
],
[
4.329239602690935,
3.061234680444115,
7.49846295
],
[
2.164619801345467,
1.5306173402220569,
3.749231475
],
[
2.1398911847348963,
3.8352862368024923,
7.49846295
],
[
4.329243931930538,
0.7390738888996221,
7.49846295
],
[
5.423920305528358,
3.8352862368024927,
9.394498046916677
],
[
5.423920305528358,
3.8352862368024914,
5.602427853083326
],
[
4.353968219301504,
0.7565657838636805,
3.7492314749999993
],
[
2.164615472105862,
3.8527781317665504,
3.7492314749999993
],
[
1.069939098508045,
0.7565657838636805,
1.8531963780833256
],
[
1.069939098508045,
0.7565657838636805,
5.645266571916675
]
] |
[
[
6.493859404036403,
0,
3.749231475000001
],
[
2.164619801345466,
6.12246936088823,
3.7492314750000006
],
[
0,
0,
7.4984629499999995
]
] |
[
49,
49,
49,
49,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.679689
| 0
| 0.057785
| 227
| 227
|
[
"Cu",
"In",
"S"
] |
mp-38593
|
mp-38593
|
Sm2AsSe
|
# generated using pymatgen
data_Sm2AsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27622474
_cell_length_b 7.27622474
_cell_length_c 7.27622474
_cell_angle_alpha 131.90705072
_cell_angle_beta 131.90705072
_cell_angle_gamma 70.37586984
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2AsSe
_chemical_formula_sum 'Sm4 As2 Se2'
_cell_volume 209.09766426
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74466000 0.74466000 0.00000000 1
Sm Sm1 1 0.49466000 0.99466000 0.50000000 1
Sm Sm2 1 0.25534000 0.25534000 0.00000000 1
Sm Sm3 1 0.00534000 0.50534000 0.50000000 1
As As4 1 0.50000000 0.50000000 0.00000000 1
As As5 1 0.25000000 0.75000000 0.50000000 1
Se Se6 1 0.00000000 0.00000000 0.00000000 1
Se Se7 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_Sm2AsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92979600
_cell_length_b 5.92979600
_cell_length_c 11.89322600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2AsSe
_chemical_formula_sum 'Sm8 As4 Se4'
_cell_volume 418.19532845
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.75534000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.50534000 1.0
Sm Sm2 1 0.00000000 0.00000000 0.74466000 1.0
Sm Sm3 1 0.00000000 0.50000000 0.99466000 1.0
Sm Sm4 1 0.00000000 0.00000000 0.25534000 1.0
Sm Sm5 1 0.50000000 0.00000000 0.00534000 1.0
Sm Sm6 1 0.50000000 0.50000000 0.24466000 1.0
Sm Sm7 1 0.50000000 0.00000000 0.49466000 1.0
As As8 1 0.50000000 0.50000000 0.00000000 1.0
As As9 1 0.00000000 0.50000000 0.75000000 1.0
As As10 1 0.00000000 0.00000000 0.50000000 1.0
As As11 1 0.50000000 0.00000000 0.25000000 1.0
Se Se12 1 0.00000000 0.00000000 0.00000000 1.0
Se Se13 1 0.50000000 0.00000000 0.75000000 1.0
Se Se14 1 0.50000000 0.50000000 0.50000000 1.0
Se Se15 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
3.229622570687511,
3.9517385191636465,
-0.03817990629379928
],
[
1.6062933300569657,
5.278430740836507,
3.5999324637790107
],
[
1.1074206043017607,
1.3550303675277922,
2.4818875296625857
],
[
-0.5159086363287846,
2.681722589200652,
-1.156224840264604
],
[
2.168521587494636,
2.6533844433457197,
4.859966181684394
],
[
0.5451923468640906,
3.9800766650185797,
1.2218538117572035
],
[
0,
0,
0
],
[
3.791850828125182,
1.3266922216728598,
1.221853811611584
]
] |
[
[
5.415180068755727,
0,
-2.4162585584612244
],
[
-1.078136893766455,
5.30676888669144,
-2.416258558169987
],
[
0,
0,
7.27622474
]
] |
[
62,
62,
62,
62,
33,
33,
34,
34
] |
[
1,
1,
1
] | -1.842043
| 0
| 0.009886
| 141
| 141
|
[
"As",
"Se",
"Sm"
] |
mp-4755
|
mp-4755
|
Sc3Fe2Si3
|
# generated using pymatgen
data_Sc3Fe2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34184456
_cell_length_b 5.34184456
_cell_length_c 12.89573800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.63570786
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3Fe2Si3
_chemical_formula_sum 'Sc6 Fe4 Si6'
_cell_volume 252.67039176
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63887600 0.36112400 0.75000000 1
Sc Sc1 1 0.91948900 0.08051100 0.61269000 1
Sc Sc2 1 0.91948900 0.08051100 0.88731000 1
Sc Sc3 1 0.08051100 0.91948900 0.11269000 1
Sc Sc4 1 0.36112400 0.63887600 0.25000000 1
Sc Sc5 1 0.08051100 0.91948900 0.38731000 1
Fe Fe6 1 0.78569700 0.21430300 0.08214200 1
Fe Fe7 1 0.21430300 0.78569700 0.58214200 1
Fe Fe8 1 0.78569700 0.21430300 0.41785800 1
Fe Fe9 1 0.21430300 0.78569700 0.91785800 1
Si Si10 1 0.67141800 0.32858200 0.25000000 1
Si Si11 1 0.38313100 0.61686900 0.45940100 1
Si Si12 1 0.38313100 0.61686900 0.04059900 1
Si Si13 1 0.61686900 0.38313100 0.54059900 1
Si Si14 1 0.32858200 0.67141800 0.75000000 1
Si Si15 1 0.61686900 0.38313100 0.95940100 1
|
# generated using pymatgen
data_Sc3Fe2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94716600
_cell_length_b 9.92779400
_cell_length_c 12.89573800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3Fe2Si3
_chemical_formula_sum 'Sc12 Fe8 Si12'
_cell_volume 505.34078381
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.36112400 0.25000000 1.0
Sc Sc1 1 0.00000000 0.08051100 0.11269000 1.0
Sc Sc2 1 0.00000000 0.08051100 0.38731000 1.0
Sc Sc3 1 0.50000000 0.41948900 0.61269000 1.0
Sc Sc4 1 0.50000000 0.13887600 0.75000000 1.0
Sc Sc5 1 0.50000000 0.41948900 0.88731000 1.0
Sc Sc6 1 0.50000000 0.86112400 0.25000000 1.0
Sc Sc7 1 0.50000000 0.58051100 0.11269000 1.0
Sc Sc8 1 0.50000000 0.58051100 0.38731000 1.0
Sc Sc9 1 0.00000000 0.91948900 0.61269000 1.0
Sc Sc10 1 0.00000000 0.63887600 0.75000000 1.0
Sc Sc11 1 0.00000000 0.91948900 0.88731000 1.0
Fe Fe12 1 0.00000000 0.21430300 0.58214200 1.0
Fe Fe13 1 0.50000000 0.28569700 0.08214200 1.0
Fe Fe14 1 0.00000000 0.21430300 0.91785800 1.0
Fe Fe15 1 0.50000000 0.28569700 0.41785800 1.0
Fe Fe16 1 0.50000000 0.71430300 0.58214200 1.0
Fe Fe17 1 0.00000000 0.78569700 0.08214200 1.0
Fe Fe18 1 0.50000000 0.71430300 0.91785800 1.0
Fe Fe19 1 0.00000000 0.78569700 0.41785800 1.0
Si Si20 1 0.00000000 0.32858200 0.75000000 1.0
Si Si21 1 0.50000000 0.11686900 0.95940100 1.0
Si Si22 1 0.50000000 0.11686900 0.54059900 1.0
Si Si23 1 0.00000000 0.38313100 0.04059900 1.0
Si Si24 1 0.50000000 0.17141800 0.25000000 1.0
Si Si25 1 0.00000000 0.38313100 0.45940100 1.0
Si Si26 1 0.50000000 0.82858200 0.75000000 1.0
Si Si27 1 0.00000000 0.61686900 0.95940100 1.0
Si Si28 1 0.00000000 0.61686900 0.54059900 1.0
Si Si29 1 0.50000000 0.88313100 0.04059900 1.0
Si Si30 1 0.00000000 0.67141800 0.25000000 1.0
Si Si31 1 0.50000000 0.88313100 0.45940100 1.0
|
[
[
-6.266545645472353e-17,
3.5851646816731724,
3.223934500000002
],
[
-2.105218095417205e-17,
0.7992966230053632,
4.99464828478
],
[
-2.105218095417205e-17,
0.7992966230053632,
1.4532207152199996
],
[
1.9735830004997823,
4.164600378679892,
11.442517284780001
],
[
1.9735830004997825,
1.3787323200120831,
9.671803500000001
],
[
1.9735830004997823,
4.164600378679892,
7.90108971522
],
[
2.7409660040832193e-16,
2.1275560383043115,
11.836456289204
],
[
1.9735830004997823,
2.836340963380944,
5.3885872892040005
],
[
2.7409660040832193e-16,
2.1275560383043115,
7.507150710795999
],
[
1.9735830004997823,
2.836340963380944,
1.0592817107960018
],
[
4.0312187225833127e-17,
3.2620944092154898,
9.671803500000001
],
[
1.9735830004997823,
1.160251357379908,
6.971423067062001
],
[
1.9735830004997823,
1.160251357379908,
12.372183932938
],
[
4.302013780808022e-16,
3.8036456443053472,
5.924314932938
],
[
1.9735830004997825,
1.701802592469766,
3.223934500000002
],
[
4.302013780808022e-16,
3.8036456443053472,
0.5235540670620028
]
] |
[
[
3.947166000999565,
0,
1.118141125706833e-15
],
[
-1.9735830004997825,
4.963897001685256,
3.2709364209733506e-16
],
[
0,
0,
12.895738
]
] |
[
21,
21,
21,
21,
21,
21,
26,
26,
26,
26,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.725485
| 0
| 0
| 63
| 63
|
[
"Fe",
"Sc",
"Si"
] |
mvc-14582
|
mvc-14582
|
WF4
|
# generated using pymatgen
data_WF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20143300
_cell_length_b 5.64252305
_cell_length_c 6.33419683
_cell_angle_alpha 106.39978907
_cell_angle_beta 111.32367361
_cell_angle_gamma 90.43289138
_symmetry_Int_Tables_number 1
_chemical_formula_structural WF4
_chemical_formula_sum 'W2 F8'
_cell_volume 164.86263711
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99840200 0.49590400 0.99896400 1
W W1 1 0.50204600 0.99851300 0.00285500 1
F F2 1 0.15530700 0.16462100 0.86107100 1
F F3 1 0.33154300 0.50634500 0.26860200 1
F F4 1 0.84428600 0.82874600 0.14158900 1
F F5 1 0.77988400 0.33440000 0.14623200 1
F F6 1 0.67702200 0.50262000 0.72615800 1
F F7 1 0.59524600 0.00897400 0.73671800 1
F F8 1 0.22800000 0.66217000 0.86122700 1
F F9 1 0.40361700 0.00287700 0.26911400 1
|
# generated using pymatgen
data_WF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20143300
_cell_length_b 5.64252305
_cell_length_c 6.33419683
_cell_angle_alpha 106.39978907
_cell_angle_beta 111.32367361
_cell_angle_gamma 90.43289138
_symmetry_Int_Tables_number 1
_chemical_formula_structural WF4
_chemical_formula_sum 'W2 F8'
_cell_volume 164.86263705
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99840200 0.49590400 0.99896400 1.0
W W1 1 0.50204600 0.99851300 0.00285500 1.0
F F2 1 0.15530700 0.16462100 0.86107100 1.0
F F3 1 0.33154300 0.50634500 0.26860200 1.0
F F4 1 0.84428600 0.82874600 0.14158900 1.0
F F5 1 0.77988400 0.33440000 0.14623200 1.0
F F6 1 0.67702200 0.50262000 0.72615800 1.0
F F7 1 0.59524600 0.00897400 0.73671800 1.0
F F8 1 0.22800000 0.66217000 0.86122700 1.0
F F9 1 0.40361700 0.00287700 0.26911400 1.0
|
[
[
4.506517501493663,
2.663810267604564,
3.649204199077481
],
[
1.7659351488027983,
5.363637280071619,
-2.522229601619805
],
[
0.6426080672017588,
0.8842822604038905,
4.898183590396625
],
[
1.268382423397856,
2.719895403042188,
0.2676305211180943
],
[
3.5375513479713065,
4.451712638002944,
-2.020328327061524
],
[
3.5555490654535182,
1.7962713619712003,
-1.0815650856190242
],
[
2.94483552432167,
2.6998861003408035,
2.5183655387529305
],
[
2.8781828068124256,
0.048204961729454404,
3.526354743450437
],
[
0.6626446650502199,
3.556928850946381,
3.9690336270783892
],
[
1.9537441714123547,
0.015454164797820405,
0.9366247582452737
]
] |
[
[
4.84534840529839,
0,
-1.8914291117462863
],
[
-0.6676454254312533,
5.371624886277513,
-1.5930982508326668
],
[
0,
0,
6.33419683
]
] |
[
74,
74,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.62783
| 1.165
| 0
| 1
| 1
|
[
"F",
"W"
] |
mp-867878
|
mp-867878
|
AlFe2Si
|
# generated using pymatgen
data_AlFe2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96358100
_cell_length_b 3.96358100
_cell_length_c 3.96358100
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlFe2Si
_chemical_formula_sum 'Al1 Fe2 Si1'
_cell_volume 44.02995225
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.50000000 0.50000000 1
Fe Fe1 1 0.25000000 0.25000000 0.25000000 1
Fe Fe2 1 0.75000000 0.75000000 0.75000000 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_AlFe2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60535001
_cell_length_b 5.60535001
_cell_length_c 5.60535001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlFe2Si
_chemical_formula_sum 'Al4 Fe8 Si4'
_cell_volume 176.11980955
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.50000000 0.00000000 1.0
Al Al1 1 0.00000000 0.00000000 0.50000000 1.0
Al Al2 1 0.50000000 0.50000000 0.50000000 1.0
Al Al3 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe5 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe6 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe7 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe8 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe9 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe10 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe11 1 0.25000000 0.75000000 0.25000000 1.0
Si Si12 1 0.00000000 0.00000000 0.00000000 1.0
Si Si13 1 0.00000000 0.50000000 0.50000000 1.0
Si Si14 1 0.50000000 0.00000000 0.50000000 1.0
Si Si15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.288374557304886,
1.6181251673650487,
3.963580999999999
],
[
3.4325618359573284,
2.427187751047573,
5.9453714999999985
],
[
1.1441872786524414,
0.8090625836825247,
1.9817904999999993
],
[
0,
0,
0
]
] |
[
[
3.4325618359573293,
0,
1.9817904999999996
],
[
1.1441872786524423,
3.2362503347300975,
1.9817904999999993
],
[
0,
0,
3.9635809999999996
]
] |
[
13,
26,
26,
14
] |
[
1,
1,
1
] | -0.444779
| 0
| 0
| 225
| 225
|
[
"Al",
"Fe",
"Si"
] |
mp-1079832
|
mp-1079832
|
ScTe
|
# generated using pymatgen
data_ScTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11726604
_cell_length_b 4.11726604
_cell_length_c 13.84352200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000069
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTe
_chemical_formula_sum 'Sc4 Te4'
_cell_volume 203.23340097
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.88268300 1
Sc Sc1 1 0.66666700 0.33333300 0.11731700 1
Sc Sc2 1 0.66666700 0.33333300 0.38268300 1
Sc Sc3 1 0.33333300 0.66666700 0.61731700 1
Te Te4 1 0.33333300 0.66666700 0.25000000 1
Te Te5 1 0.66666700 0.33333300 0.75000000 1
Te Te6 1 0.00000000 0.00000000 0.50000000 1
Te Te7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_ScTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11726604
_cell_length_b 4.11726604
_cell_length_c 13.84352200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTe
_chemical_formula_sum 'Sc4 Te4'
_cell_volume 203.23340208
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.88268300 1.0
Sc Sc1 1 0.66666667 0.33333333 0.11731700 1.0
Sc Sc2 1 0.66666667 0.33333333 0.38268300 1.0
Sc Sc3 1 0.33333333 0.66666667 0.61731700 1.0
Te Te4 1 0.33333333 0.66666667 0.25000000 1.0
Te Te5 1 0.66666667 0.33333333 0.75000000 1.0
Te Te6 1 0.00000000 0.00000000 0.50000000 1.0
Te Te7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.058632998529803,
1.1885523323915932,
1.6240804704740008
],
[
8.903482765324785e-16,
2.377104664783187,
12.219441529526
],
[
8.903482765324785e-16,
2.377104664783187,
8.545841470473999
],
[
2.058632998529803,
1.1885523323915932,
5.2976805295260005
],
[
2.058632998529803,
1.1885523323915932,
10.3826415
],
[
8.903482765324785e-16,
2.377104664783187,
3.4608805000000005
],
[
0,
0,
6.921761
],
[
0,
0,
0
]
] |
[
[
4.117265997059605,
0,
1.1663265329152294e-15
],
[
-2.058632998529802,
3.5656569971747807,
2.521098338562049e-16
],
[
0,
0,
13.843522
]
] |
[
21,
21,
21,
21,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.367794
| 0
| 0.02082
| 194
| 194
|
[
"Sc",
"Te"
] |
mp-1218538
|
mp-1218538
|
Sr4Zn(IrO4)3
|
# generated using pymatgen
data_Sr4Zn(IrO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64313300
_cell_length_b 5.67401333
_cell_length_c 7.96440588
_cell_angle_alpha 89.56944717
_cell_angle_beta 89.90874432
_cell_angle_gamma 89.94804615
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Zn(IrO4)3
_chemical_formula_sum 'Sr4 Zn1 Ir3 O12'
_cell_volume 255.00637386
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49723300 0.53422700 0.75782100 1
Sr Sr1 1 0.00964000 0.03844100 0.75846800 1
Sr Sr2 1 0.50276700 0.46577300 0.24217900 1
Sr Sr3 1 0.99036000 0.96155900 0.24153200 1
Zn Zn4 1 0.00000000 0.50000000 0.00000000 1
Ir Ir5 1 0.50000000 0.00000000 0.50000000 1
Ir Ir6 1 0.00000000 0.50000000 0.50000000 1
Ir Ir7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.22510900 0.79020200 0.97037400 1
O O9 1 0.29801000 0.29904600 0.53803900 1
O O10 1 0.79837500 0.20292100 0.46345800 1
O O11 1 0.70744100 0.72392400 0.03246000 1
O O12 1 0.77489100 0.20979800 0.02962600 1
O O13 1 0.70199000 0.70095400 0.46196100 1
O O14 1 0.20162500 0.79707900 0.53654200 1
O O15 1 0.29255900 0.27607600 0.96754000 1
O O16 1 0.57379200 0.98736400 0.75105400 1
O O17 1 0.94010000 0.49302400 0.74058000 1
O O18 1 0.42620800 0.01263600 0.24894600 1
O O19 1 0.05990000 0.50697600 0.25942000 1
|
# generated using pymatgen
data_Sr4Zn(IrO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64313300
_cell_length_b 5.67401333
_cell_length_c 7.96440588
_cell_angle_alpha 89.56944717
_cell_angle_beta 89.90874432
_cell_angle_gamma 89.94804615
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Zn(IrO4)3
_chemical_formula_sum 'Sr4 Zn1 Ir3 O12'
_cell_volume 255.00637360
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49723300 0.53422700 0.75782100 1.0
Sr Sr1 1 0.00964000 0.03844100 0.75846800 1.0
Sr Sr2 1 0.50276700 0.46577300 0.24217900 1.0
Sr Sr3 1 0.99036000 0.96155900 0.24153200 1.0
Zn Zn4 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir5 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir6 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.22510900 0.79020200 0.97037400 1.0
O O9 1 0.29801000 0.29904600 0.53803900 1.0
O O10 1 0.79837500 0.20292100 0.46345800 1.0
O O11 1 0.70744100 0.72392400 0.03246000 1.0
O O12 1 0.77489100 0.20979800 0.02962600 1.0
O O13 1 0.70199000 0.70095400 0.46196100 1.0
O O14 1 0.20162500 0.79707900 0.53654200 1.0
O O15 1 0.29255900 0.27607600 0.96754000 1.0
O O16 1 0.57379200 0.98736400 0.75105400 1.0
O O17 1 0.94010000 0.49302400 0.74058000 1.0
O O18 1 0.42620800 0.01263600 0.24894600 1.0
O O19 1 0.05990000 0.50697600 0.25942000 1.0
|
[
[
2.8086607146705247,
3.0311243218787505,
6.062841117112869
],
[
0.05459490183251698,
0.21810850080086003,
6.04247266407896
],
[
2.8395422254390237,
2.6427265353013443,
1.9531899829574981
],
[
5.593608038277032,
5.455742356379235,
1.9735584359914082
],
[
0.002538548832695638,
2.8369254285900474,
0.02131866889414961
],
[
2.8215629212220787,
0,
3.986696881141034
],
[
0.002538548832695638,
2.8369254285900474,
4.003521608894149
],
[
2.8215629212220787,
0,
0.0044939411410340946
],
[
1.2743303479961494,
4.483488295045425,
7.764167754186744
],
[
1.683226218055228,
1.6967424034362786,
4.300589979384439
],
[
4.5063608441967125,
1.151343489789842,
3.7069953320713256
],
[
3.995854021954858,
4.107436807933243,
0.29574920341536537
],
[
4.3738725921134,
1.1903625621346696,
0.2518633458836237
],
[
3.964976722054321,
3.9771084537438157,
3.7154411206859286
],
[
1.1418420959128357,
4.5225073673902525,
4.309035767999042
],
[
1.6523489181546909,
1.5664140492468517,
7.720281896655002
],
[
3.242993406847009,
5.602156077748767,
6.028954641135919
],
[
5.307605735481134,
2.797344645010359,
5.927750445569511
],
[
2.405209533262539,
0.07169477943132768,
1.9870764589344487
],
[
0.3405972046284144,
2.8765062121697356,
2.0882806545008568
]
] |
[
[
5.6431258424441575,
0,
0.008987882282068189
],
[
0.005077097665391276,
5.673850857180095,
0.04263733778829922
],
[
0,
0,
7.96440588
]
] |
[
38,
38,
38,
38,
30,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.094699
| 0
| 0
| 2
| 2
|
[
"Ir",
"O",
"Sr",
"Zn"
] |
mp-1220405
|
mp-1220405
|
Nd2Fe3CoSi4
|
# generated using pymatgen
data_Nd2Fe3CoSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99548300
_cell_length_b 3.99548300
_cell_length_c 9.77032000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Fe3CoSi4
_chemical_formula_sum 'Nd2 Fe3 Co1 Si4'
_cell_volume 155.97225906
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.00000000 0.74948400 1
Nd Nd1 1 0.00000000 0.50000000 0.25051600 1
Fe Fe2 1 0.00000000 0.00000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
Fe Fe4 1 0.50000000 0.50000000 0.50000000 1
Co Co5 1 0.50000000 0.50000000 0.00000000 1
Si Si6 1 0.00000000 0.50000000 0.88660700 1
Si Si7 1 0.50000000 0.00000000 0.38819300 1
Si Si8 1 0.50000000 0.00000000 0.11339300 1
Si Si9 1 0.00000000 0.50000000 0.61180700 1
|
# generated using pymatgen
data_Nd2Fe3CoSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99548300
_cell_length_b 3.99548300
_cell_length_c 9.77032000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Fe3CoSi4
_chemical_formula_sum 'Nd2 Fe3 Co1 Si4'
_cell_volume 155.97225906
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.00000000 0.74948400 1.0
Nd Nd1 1 0.00000000 0.50000000 0.25051600 1.0
Fe Fe2 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe4 1 0.50000000 0.50000000 0.50000000 1.0
Co Co5 1 0.50000000 0.50000000 0.00000000 1.0
Si Si6 1 0.00000000 0.50000000 0.88660700 1.0
Si Si7 1 0.50000000 0.00000000 0.38819300 1.0
Si Si8 1 0.50000000 0.00000000 0.11339300 1.0
Si Si9 1 0.00000000 0.50000000 0.61180700 1.0
|
[
[
1.9977415,
0,
7.322698514880001
],
[
-1.2232638667494161e-16,
1.9977415,
2.4476214851200004
],
[
0,
0,
4.88516
],
[
0,
0,
0
],
[
1.9977414999999998,
1.9977415,
4.88516
],
[
1.9977414999999998,
1.9977415,
2.4465277334988323e-16
],
[
-1.2232638667494161e-16,
1.9977415,
8.66243410424
],
[
1.9977415,
0,
3.7927698317600003
],
[
1.9977415,
0,
1.10788589576
],
[
-1.2232638667494161e-16,
1.9977415,
5.97755016824
]
] |
[
[
3.995483,
0,
2.4465277334988323e-16
],
[
-2.4465277334988323e-16,
3.995483,
2.4465277334988323e-16
],
[
0,
0,
9.77032
]
] |
[
60,
60,
26,
26,
26,
27,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.634844
| 0
| 0.00195
| 115
| 115
|
[
"Co",
"Fe",
"Nd",
"Si"
] |
mp-1209378
|
mp-1209378
|
Pr4OsI5
|
# generated using pymatgen
data_Pr4OsI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.27047420
_cell_length_b 10.27047420
_cell_length_c 9.37729425
_cell_angle_alpha 77.28762021
_cell_angle_beta 77.28762021
_cell_angle_gamma 24.21572396
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr4OsI5
_chemical_formula_sum 'Pr4 Os1 I5'
_cell_volume 395.31045900
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86052800 0.86052800 0.07219000 1
Pr Pr1 1 0.13947200 0.13947200 0.92781000 1
Pr Pr2 1 0.50026800 0.50026800 0.20894900 1
Pr Pr3 1 0.49973200 0.49973200 0.79105100 1
Os Os4 1 0.00000000 0.00000000 0.00000000 1
I I5 1 0.67173000 0.67173000 0.16848000 1
I I6 1 0.32827000 0.32827000 0.83152000 1
I I7 1 0.66570100 0.66570100 0.66312300 1
I I8 1 0.33429900 0.33429900 0.33687700 1
I I9 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Pr4OsI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 20.08400400
_cell_length_b 4.30852000
_cell_length_c 9.37729425
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.00662059
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr4OsI5
_chemical_formula_sum 'Pr8 Os2 I10'
_cell_volume 790.62091776
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63947200 0.50000000 0.07219000 1.0
Pr Pr1 1 0.86052800 0.00000000 0.92781000 1.0
Pr Pr2 1 0.99973200 0.50000000 0.20894900 1.0
Pr Pr3 1 0.50026800 0.00000000 0.79105100 1.0
Pr Pr4 1 0.13947200 0.00000000 0.07219000 1.0
Pr Pr5 1 0.36052800 0.50000000 0.92781000 1.0
Pr Pr6 1 0.49973200 0.00000000 0.20894900 1.0
Pr Pr7 1 0.00026800 0.50000000 0.79105100 1.0
Os Os8 1 0.00000000 0.00000000 0.00000000 1.0
Os Os9 1 0.50000000 0.50000000 0.00000000 1.0
I I10 1 0.82827000 0.50000000 0.16848000 1.0
I I11 1 0.67173000 0.00000000 0.83152000 1.0
I I12 1 0.83429900 0.50000000 0.66312300 1.0
I I13 1 0.66570100 0.00000000 0.33687700 1.0
I I14 1 0.00000000 0.00000000 0.50000000 1.0
I I15 1 0.32827000 0.00000000 0.16848000 1.0
I I16 1 0.17173000 0.50000000 0.83152000 1.0
I I17 1 0.33429900 0.00000000 0.66312300 1.0
I I18 1 0.16570100 0.50000000 0.33687700 1.0
I I19 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0.55559304691709,
0.6595791669149341,
2.589876099992413
],
[
3.214400998415969,
8.477131830659996,
4.7133352047126795
],
[
2.01271066277848,
1.909106626232284,
9.382175084181267
],
[
1.7572833825545793,
7.227604371342647,
-2.078963779476171
],
[
0,
0,
0
],
[
1.3083118814162364,
1.5393530688714239,
6.098646647609428
],
[
2.4616821639168225,
7.597357928703505,
1.2045646570956672
],
[
1.1147412274066655,
6.058763206844881,
5.196324321473295
],
[
2.6552528179263937,
3.07794779073005,
2.106886983231798
],
[
-0.22134030964000634,
4.568355498787464,
-1.0317695318226645
]
] |
[
[
4.212674664613072,
0,
-0.9037238316495761
],
[
-0.44268061928001273,
9.13671099757493,
-2.0635390636453295
],
[
0,
0,
10.2704742
]
] |
[
59,
59,
59,
59,
76,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.26278
| 0
| 0.009242
| 12
| 12
|
[
"I",
"Os",
"Pr"
] |
mp-556369
|
mp-556369
|
CdHg2SeO6
|
# generated using pymatgen
data_CdHg2SeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02288500
_cell_length_b 7.35483560
_cell_length_c 7.69477917
_cell_angle_alpha 74.42970602
_cell_angle_beta 68.54983371
_cell_angle_gamma 64.29397634
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdHg2SeO6
_chemical_formula_sum 'Cd2 Hg4 Se2 O12'
_cell_volume 330.44289350
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33393900 0.13670000 0.21224700 1
Cd Cd1 1 0.66606100 0.86330000 0.78775300 1
Hg Hg2 1 0.84446000 0.64350300 0.20941100 1
Hg Hg3 1 0.15554000 0.35649700 0.79058900 1
Hg Hg4 1 0.65753600 0.35853000 0.79196900 1
Hg Hg5 1 0.34246400 0.64147000 0.20803100 1
Se Se6 1 0.79749000 0.13397800 0.31305200 1
Se Se7 1 0.20251000 0.86602200 0.68694800 1
O O8 1 0.63636200 0.20610800 0.17017500 1
O O9 1 0.44970600 0.19688300 0.86185400 1
O O10 1 0.94189900 0.92056400 0.83051600 1
O O11 1 0.77860700 0.92070300 0.45525000 1
O O12 1 0.27805300 0.67426200 0.57005700 1
O O13 1 0.15287500 0.47705500 0.24348500 1
O O14 1 0.22139300 0.07929700 0.54475000 1
O O15 1 0.55029400 0.80311700 0.13814600 1
O O16 1 0.36363800 0.79389200 0.82982500 1
O O17 1 0.84712500 0.52294500 0.75651500 1
O O18 1 0.72194700 0.32573800 0.42994300 1
O O19 1 0.05810100 0.07943600 0.16948400 1
|
# generated using pymatgen
data_CdHg2SeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02288500
_cell_length_b 7.35483560
_cell_length_c 7.69477917
_cell_angle_alpha 74.42970602
_cell_angle_beta 68.54983371
_cell_angle_gamma 64.29397634
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdHg2SeO6
_chemical_formula_sum 'Cd2 Hg4 Se2 O12'
_cell_volume 330.44289343
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33393900 0.13670000 0.21224700 1.0
Cd Cd1 1 0.66606100 0.86330000 0.78775300 1.0
Hg Hg2 1 0.84446000 0.64350300 0.20941100 1.0
Hg Hg3 1 0.15554000 0.35649700 0.79058900 1.0
Hg Hg4 1 0.65753600 0.35853000 0.79196900 1.0
Hg Hg5 1 0.34246400 0.64147000 0.20803100 1.0
Se Se6 1 0.79749000 0.13397800 0.31305200 1.0
Se Se7 1 0.20251000 0.86602200 0.68694800 1.0
O O8 1 0.63636200 0.20610800 0.17017500 1.0
O O9 1 0.44970600 0.19688300 0.86185400 1.0
O O10 1 0.94189900 0.92056400 0.83051600 1.0
O O11 1 0.77860700 0.92070300 0.45525000 1.0
O O12 1 0.27805300 0.67426200 0.57005700 1.0
O O13 1 0.15287500 0.47705500 0.24348500 1.0
O O14 1 0.22139300 0.07929700 0.54475000 1.0
O O15 1 0.55029400 0.80311700 0.13814600 1.0
O O16 1 0.36363800 0.79389200 0.82982500 1.0
O O17 1 0.84712500 0.52294500 0.75651500 1.0
O O18 1 0.72194700 0.32573800 0.42994300 1.0
O O19 1 0.05810100 0.07943600 0.16948400 1.0
|
[
[
2.5452945424745144,
0.8981041598547024,
2.760691371747758
],
[
6.643083864940461,
5.671787280194327,
9.47648760744062
],
[
7.226294812234818,
4.2277448513458715,
5.050519439916931
],
[
1.9620835951801574,
2.342146588703159,
7.186659539271447
],
[
5.248747613684034,
2.355503178000779,
8.490523899657642
],
[
3.9396307937309416,
4.214388262048251,
3.746655079530735
],
[
5.5680547609189555,
0.8802209153548891,
4.721486985139844
],
[
3.620323646496021,
5.689670524694141,
7.5156919940485345
],
[
4.706132824318863,
1.3541071849256257,
3.35066737645278
],
[
3.461600856343018,
1.2934999363911732,
8.175400515347127
],
[
8.597945579137031,
6.048005543617296,
10.62699975343034
],
[
7.530963911597917,
6.048918758527463,
7.3203167275266265
],
[
3.605573375333919,
4.429828142150339,
6.431681688190512
],
[
2.2643749205688377,
3.1341995609325903,
3.2079749522386645
],
[
1.6574144958170591,
0.520972681521568,
4.91686225166175
],
[
5.726777551071957,
5.276391503657857,
4.061778463841251
],
[
4.482245583096113,
5.215784255123405,
8.886511602735597
],
[
6.9240034868461375,
3.43569187911644,
9.029204026949714
],
[
5.5828050320810565,
2.140063297898691,
5.805497290997866
],
[
0.5904328282779455,
0.5218858964317348,
1.6101792257580376
]
] |
[
[
6.536451787835504,
0,
2.568211780310775
],
[
2.6519266195794717,
6.56989144004903,
1.9741880288776024
],
[
0,
0,
7.69477917
]
] |
[
48,
48,
80,
80,
80,
80,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.075387
| 1.1781
| 0
| 2
| 2
|
[
"Cd",
"Hg",
"O",
"Se"
] |
mp-9853
|
mp-9853
|
LuP5
|
# generated using pymatgen
data_LuP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32544200
_cell_length_b 4.90548100
_cell_length_c 5.29574069
_cell_angle_alpha 77.57211178
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuP5
_chemical_formula_sum 'Lu2 P10'
_cell_volume 236.58110988
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.99817600 0.34692200 1
Lu Lu1 1 0.75000000 0.00182400 0.65307800 1
P P2 1 0.25000000 0.73081700 0.88989500 1
P P3 1 0.75000000 0.26918300 0.11010500 1
P P4 1 0.40619500 0.38302300 0.95757600 1
P P5 1 0.90619500 0.61697700 0.04242400 1
P P6 1 0.59380500 0.61697700 0.04242400 1
P P7 1 0.09380500 0.38302300 0.95757600 1
P P8 1 0.47181800 0.28212800 0.59432700 1
P P9 1 0.97181800 0.71787200 0.40567300 1
P P10 1 0.52818200 0.71787200 0.40567300 1
P P11 1 0.02818200 0.28212800 0.59432700 1
|
# generated using pymatgen
data_LuP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90548100
_cell_length_b 9.32544200
_cell_length_c 5.29574069
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.42788822
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuP5
_chemical_formula_sum 'Lu2 P10'
_cell_volume 236.58110983
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00182400 0.75000000 0.34692200 1.0
Lu Lu1 1 0.99817600 0.25000000 0.65307800 1.0
P P2 1 0.26918300 0.75000000 0.88989500 1.0
P P3 1 0.73081700 0.25000000 0.11010500 1.0
P P4 1 0.61697700 0.59380500 0.95757600 1.0
P P5 1 0.38302300 0.09380500 0.04242400 1.0
P P6 1 0.38302300 0.40619500 0.04242400 1.0
P P7 1 0.61697700 0.90619500 0.95757600 1.0
P P8 1 0.71787200 0.52818200 0.59432700 1.0
P P9 1 0.28212800 0.02818200 0.40567300 1.0
P P10 1 0.28212800 0.47181800 0.40567300 1.0
P P11 1 0.71787200 0.97181800 0.59432700 1.0
|
[
[
-0.3864394058911019,
1.7941588139622329,
6.994081500000001
],
[
4.152220406366419,
3.3774901848393215,
2.3313605000000006
],
[
0.30625876094598214,
4.602224585788509,
6.994081500000001
],
[
3.4595222395293352,
0.569424413013045,
2.3313605000000006
],
[
1.9352195841921527,
4.952246961676397,
5.5374940868100015
],
[
1.830561416283165,
0.2194020371251571,
0.8747730868100004
],
[
1.830561416283165,
0.2194020371251571,
3.78794791319
],
[
1.9352195841921527,
4.952246961676397,
8.45066891319
],
[
2.844152974814494,
3.0736506345107317,
4.925530606444
],
[
0.921628025660824,
2.097998364290823,
0.2628096064439996
],
[
0.921628025660824,
2.097998364290823,
4.399911393556001
],
[
2.8441529748144943,
3.0736506345107313,
9.062632393556001
]
] |
[
[
4.905481,
0,
3.0037408024640785e-16
],
[
-1.1396999995246828,
5.171648998801554,
3.242705942561448e-16
],
[
0,
0,
9.325442
]
] |
[
71,
71,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.50514
| 0.1902
| 0.023543
| 11
| 11
|
[
"Lu",
"P"
] |
mp-555769
|
mp-555769
|
ScBiO3
|
# generated using pymatgen
data_ScBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79552263
_cell_length_b 5.79552263
_cell_length_c 10.14259118
_cell_angle_alpha 73.79084707
_cell_angle_beta 73.79084707
_cell_angle_gamma 61.12308309
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScBiO3
_chemical_formula_sum 'Sc4 Bi4 O12'
_cell_volume 282.20099549
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.50000000 0.00000000 1
Sc Sc1 1 0.25045300 0.74954700 0.25000000 1
Sc Sc2 1 0.50000000 0.00000000 0.50000000 1
Sc Sc3 1 0.74954700 0.25045300 0.75000000 1
Bi Bi4 1 0.95351200 0.31345900 0.36665500 1
Bi Bi5 1 0.31345900 0.95351200 0.86665500 1
Bi Bi6 1 0.04648800 0.68654100 0.63334500 1
Bi Bi7 1 0.68654100 0.04648800 0.13334500 1
O O8 1 0.11710000 0.17522800 0.16352900 1
O O9 1 0.10672800 0.73140300 0.08129200 1
O O10 1 0.68746000 0.62838100 0.63604700 1
O O11 1 0.82477200 0.88290000 0.33647100 1
O O12 1 0.37161900 0.31254000 0.86395300 1
O O13 1 0.31254000 0.37161900 0.36395300 1
O O14 1 0.73140300 0.10672800 0.58129200 1
O O15 1 0.26859700 0.89327200 0.41870800 1
O O16 1 0.88290000 0.82477200 0.83647100 1
O O17 1 0.62838100 0.68746000 0.13604700 1
O O18 1 0.89327200 0.26859700 0.91870800 1
O O19 1 0.17522800 0.11710000 0.66352900 1
|
# generated using pymatgen
data_ScBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98085800
_cell_length_b 5.89362400
_cell_length_c 10.14259118
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.91579422
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScBiO3
_chemical_formula_sum 'Sc8 Bi8 O24'
_cell_volume 564.40199108
_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
Sc Sc0 1 0.25000000 0.75000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.74954700 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.50000000 1.0
Sc Sc3 1 0.00000000 0.25045300 0.75000000 1.0
Sc Sc4 1 0.75000000 0.25000000 0.00000000 1.0
Sc Sc5 1 0.50000000 0.24954700 0.25000000 1.0
Sc Sc6 1 0.25000000 0.25000000 0.50000000 1.0
Sc Sc7 1 0.50000000 0.75045300 0.75000000 1.0
Bi Bi8 1 0.86651450 0.17997350 0.36665500 1.0
Bi Bi9 1 0.86651450 0.82002650 0.86665500 1.0
Bi Bi10 1 0.13348550 0.82002650 0.63334500 1.0
Bi Bi11 1 0.13348550 0.17997350 0.13334500 1.0
Bi Bi12 1 0.36651450 0.67997350 0.36665500 1.0
Bi Bi13 1 0.36651450 0.32002650 0.86665500 1.0
Bi Bi14 1 0.63348550 0.32002650 0.63334500 1.0
Bi Bi15 1 0.63348550 0.67997350 0.13334500 1.0
O O16 1 0.35383600 0.52906400 0.16352900 1.0
O O17 1 0.08093450 0.81233750 0.08129200 1.0
O O18 1 0.84207950 0.47046050 0.63604700 1.0
O O19 1 0.64616400 0.52906400 0.33647100 1.0
O O20 1 0.15792050 0.47046050 0.86395300 1.0
O O21 1 0.15792050 0.52953950 0.36395300 1.0
O O22 1 0.08093450 0.18766250 0.58129200 1.0
O O23 1 0.91906550 0.81233750 0.41870800 1.0
O O24 1 0.64616400 0.47093600 0.83647100 1.0
O O25 1 0.84207950 0.52953950 0.13604700 1.0
O O26 1 0.91906550 0.18766250 0.91870800 1.0
O O27 1 0.35383600 0.47093600 0.66352900 1.0
O O28 1 0.85383600 0.02906400 0.16352900 1.0
O O29 1 0.58093450 0.31233750 0.08129200 1.0
O O30 1 0.34207950 0.97046050 0.63604700 1.0
O O31 1 0.14616400 0.02906400 0.33647100 1.0
O O32 1 0.65792050 0.97046050 0.86395300 1.0
O O33 1 0.65792050 0.02953950 0.36395300 1.0
O O34 1 0.58093450 0.68766250 0.58129200 1.0
O O35 1 0.41906550 0.31233750 0.41870800 1.0
O O36 1 0.14616400 0.97093600 0.83647100 1.0
O O37 1 0.34207950 0.02953950 0.13604700 1.0
O O38 1 0.41906550 0.68766250 0.91870800 1.0
O O39 1 0.85383600 0.97093600 0.66352900 1.0
|
[
[
2.7825727090567436,
3.820710744897415e-17,
0.8088941571819785
],
[
3.226000071328928,
3.747416581905912,
9.224731699363957
],
[
1.2222000127584736,
2.499787592976766,
5.880189747181978
],
[
4.783545372301506,
1.2521586040476196,
4.153436109363957
],
[
3.934335768883283,
0.23242025124460766,
7.6096451611869975
],
[
1.9368933181156895,
3.432413347739724,
2.5383495711869988
],
[
4.075209674747151,
4.767154934708924,
5.768522647540917
],
[
6.072652125514744,
1.5671618382138084,
10.839818237540918
],
[
6.74813689931721,
4.414124931678374,
11.246635193292308
],
[
3.678295463462602,
4.465980525507083,
11.197737748817175
],
[
2.832086559108983,
1.562567228617917,
4.79825092310147
],
[
1.0800058561323729,
0.8760655606842668,
7.2028282054356065
],
[
5.361829401570663,
3.1416380549246665,
3.508621295626444
],
[
5.177458884521451,
3.4370079573356147,
8.579916885626444
],
[
5.627747091582846,
1.34287089622156,
6.126442158817176
],
[
2.3817983520475874,
3.6567042897319713,
7.251725649910737
],
[
1.2614085443132248,
0.5854502542751585,
2.131532615435606
],
[
2.647716042059772,
1.8579371310288657,
9.86954651310147
],
[
4.331249980167832,
0.5335946604464493,
2.18043005991074
],
[
6.929539587498061,
4.123509625269267,
6.175339603292307
]
] |
[
[
5.565145418113487,
0,
1.617788314363957
],
[
2.444400025516947,
4.999575185953532,
1.617788314363957
],
[
0,
0,
10.14259118
]
] |
[
21,
21,
21,
21,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.770748
| 2.8091
| 0.034482
| 15
| 15
|
[
"Bi",
"O",
"Sc"
] |
mp-1217785
|
mp-1217785
|
Ta2(SiMo)3
|
# generated using pymatgen
data_Ta2(SiMo)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04131700
_cell_length_b 7.37326317
_cell_length_c 7.37326317
_cell_angle_alpha 97.27097239
_cell_angle_beta 109.99051913
_cell_angle_gamma 70.00948087
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2(SiMo)3
_chemical_formula_sum 'Ta4 Si6 Mo6'
_cell_volume 242.02557543
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.42111900 0.85244500 0.69468200 1
Ta Ta1 1 0.57888100 0.14755500 0.30531800 1
Ta Ta2 1 0.92111900 0.30531800 0.14755500 1
Ta Ta3 1 0.07888100 0.69468200 0.85244500 1
Si Si4 1 0.25000000 0.00000000 0.00000000 1
Si Si5 1 0.75000000 0.00000000 0.00000000 1
Si Si6 1 0.33471200 0.50153900 0.17096400 1
Si Si7 1 0.66528800 0.49846100 0.82903600 1
Si Si8 1 0.83471200 0.82903600 0.49846100 1
Si Si9 1 0.16528800 0.17096400 0.50153900 1
Mo Mo10 1 0.71894500 0.70530700 0.14319600 1
Mo Mo11 1 0.28105500 0.29469300 0.85680400 1
Mo Mo12 1 0.78105500 0.14319600 0.70530700 1
Mo Mo13 1 0.21894500 0.85680400 0.29469300 1
Mo Mo14 1 0.25000000 0.50000000 0.50000000 1
Mo Mo15 1 0.75000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ta2(SiMo)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04131700
_cell_length_b 9.74520000
_cell_length_c 9.85272800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2(SiMo)3
_chemical_formula_sum 'Ta8 Si12 Mo12'
_cell_volume 484.05115089
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.50000000 0.77356400 0.92111900 1.0
Ta Ta1 1 0.50000000 0.22643600 0.07888100 1.0
Ta Ta2 1 0.00000000 0.22643600 0.92111900 1.0
Ta Ta3 1 0.00000000 0.77356400 0.07888100 1.0
Ta Ta4 1 0.00000000 0.27356400 0.42111900 1.0
Ta Ta5 1 0.00000000 0.72643600 0.57888100 1.0
Ta Ta6 1 0.50000000 0.72643600 0.42111900 1.0
Ta Ta7 1 0.50000000 0.27356400 0.57888100 1.0
Si Si8 1 0.25000000 0.00000000 0.00000000 1.0
Si Si9 1 0.75000000 0.00000000 0.00000000 1.0
Si Si10 1 0.50000000 0.33625200 0.83471300 1.0
Si Si11 1 0.50000000 0.66374800 0.16528700 1.0
Si Si12 1 0.00000000 0.66374800 0.83471300 1.0
Si Si13 1 0.00000000 0.33625200 0.16528700 1.0
Si Si14 1 0.75000000 0.50000000 0.50000000 1.0
Si Si15 1 0.25000000 0.50000000 0.50000000 1.0
Si Si16 1 0.00000000 0.83625200 0.33471300 1.0
Si Si17 1 0.00000000 0.16374800 0.66528700 1.0
Si Si18 1 0.50000000 0.16374800 0.33471300 1.0
Si Si19 1 0.50000000 0.83625200 0.66528700 1.0
Mo Mo20 1 0.00000000 0.42425200 0.71894500 1.0
Mo Mo21 1 0.00000000 0.57574800 0.28105500 1.0
Mo Mo22 1 0.50000000 0.42425200 0.28105500 1.0
Mo Mo23 1 0.50000000 0.57574800 0.71894500 1.0
Mo Mo24 1 0.25000000 0.50000000 0.00000000 1.0
Mo Mo25 1 0.75000000 0.50000000 0.00000000 1.0
Mo Mo26 1 0.50000000 0.92425200 0.21894500 1.0
Mo Mo27 1 0.50000000 0.07574800 0.78105500 1.0
Mo Mo28 1 0.00000000 0.92425200 0.78105500 1.0
Mo Mo29 1 0.00000000 0.07574800 0.21894500 1.0
Mo Mo30 1 0.75000000 0.00000000 0.50000000 1.0
Mo Mo31 1 0.25000000 0.00000000 0.50000000 1.0
|
[
[
3.088182252980385,
1.0223497231674639,
6.257439240427219
],
[
3.992184855117179,
5.906251294537554,
3.7724474384963305
],
[
2.001201003300988,
4.813174412181357,
1.8721693475629337
],
[
5.079166104796576,
2.1154266055236604,
8.157717331360617
],
[
3.5531802239113497,
0,
8.665849206616269
],
[
1.18439340797045,
0,
7.804125182205423
],
[
4.319642065355365,
3.4536373918862604,
2.872303443118198
],
[
2.7607250427421985,
3.4749636258187566,
7.157583235805353
],
[
1.1835974143342305,
1.1845413443909198,
4.119688823435864
],
[
5.896769693763333,
5.744059673314097,
5.910197855487687
],
[
2.021923594994992,
2.0418102197105448,
1.8152057601166975
],
[
5.0584435131025725,
4.886790797994472,
8.214680918806854
],
[
3.044582880427932,
5.93645306637373,
6.377302926609569
],
[
4.035784227669632,
0.9921479513312869,
3.6525837523139817
],
[
4.724576962019232,
3.4643005088525087,
5.4458053516671985
],
[
2.355790146078332,
3.4643005088525087,
4.584081327256352
]
] |
[
[
4.7375736318818,
0,
1.723448048821691
],
[
2.342793476215764,
6.9286010177050175,
0.9331754601018587
],
[
0,
0,
7.37326317
]
] |
[
73,
73,
73,
73,
14,
14,
14,
14,
14,
14,
42,
42,
42,
42,
42,
42
] |
[
1,
1,
1
] | -0.458993
| 0
| 0.001852
| 72
| 72
|
[
"Mo",
"Si",
"Ta"
] |
mp-1176576
|
mp-1176576
|
LiTiCoO4
|
# generated using pymatgen
data_LiTiCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96829117
_cell_length_b 5.96829117
_cell_length_c 5.96829117
_cell_angle_alpha 120.38451795
_cell_angle_beta 119.83655029
_cell_angle_gamma 89.80931295
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiCoO4
_chemical_formula_sum 'Li2 Ti2 Co2 O8'
_cell_volume 150.06995254
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62636400 0.87636400 0.75000000 1
Li Li1 1 0.37363600 0.12363600 0.25000000 1
Ti Ti2 1 0.00000000 0.00000000 0.50000000 1
Ti Ti3 1 0.00000000 0.50000000 0.00000000 1
Co Co4 1 0.00000000 0.50000000 0.50000000 1
Co Co5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.78426100 0.25356300 0.53069900 1
O O7 1 0.22286400 0.25356300 0.96930100 1
O O8 1 0.23376300 0.70721200 0.97344900 1
O O9 1 0.23376300 0.26031400 0.52655100 1
O O10 1 0.76623700 0.73968600 0.47344900 1
O O11 1 0.76623700 0.29278800 0.02655100 1
O O12 1 0.77713600 0.74643700 0.03069900 1
O O13 1 0.21573900 0.74643700 0.46930100 1
|
# generated using pymatgen
data_LiTiCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93357001
_cell_length_b 5.98303000
_cell_length_c 8.45447201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiCoO4
_chemical_formula_sum 'Li4 Ti4 Co4 O16'
_cell_volume 300.13990581
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.62363600 1.0
Li Li1 1 0.50000000 0.25000000 0.37636400 1.0
Li Li2 1 0.00000000 0.25000000 0.12363600 1.0
Li Li3 1 0.00000000 0.75000000 0.87636400 1.0
Ti Ti4 1 0.25000000 0.75000000 0.25000000 1.0
Ti Ti5 1 0.75000000 0.75000000 0.25000000 1.0
Ti Ti6 1 0.75000000 0.25000000 0.75000000 1.0
Ti Ti7 1 0.25000000 0.25000000 0.75000000 1.0
Co Co8 1 0.50000000 0.00000000 0.00000000 1.0
Co Co9 1 0.00000000 0.00000000 0.50000000 1.0
Co Co10 1 0.00000000 0.50000000 0.50000000 1.0
Co Co11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.50000000 0.96930150 0.24643750 1.0
O O13 1 0.00000000 0.03069850 0.74643750 1.0
O O14 1 0.22344900 0.25000000 0.51623700 1.0
O O15 1 0.77655100 0.25000000 0.51623700 1.0
O O16 1 0.22344900 0.75000000 0.48376300 1.0
O O17 1 0.77655100 0.75000000 0.48376300 1.0
O O18 1 0.00000000 0.96930150 0.25356250 1.0
O O19 1 0.50000000 0.03069850 0.75356250 1.0
O O20 1 0.00000000 0.46930150 0.74643750 1.0
O O21 1 0.50000000 0.53069850 0.24643750 1.0
O O22 1 0.72344900 0.75000000 0.01623700 1.0
O O23 1 0.27655100 0.75000000 0.01623700 1.0
O O24 1 0.72344900 0.25000000 0.98376300 1.0
O O25 1 0.27655100 0.25000000 0.98376300 1.0
O O26 1 0.50000000 0.46930150 0.75356250 1.0
O O27 1 0.00000000 0.53069850 0.25356250 1.0
|
[
[
6.012931869720982,
4.266673866142514,
7.408991068167499
],
[
0.8536425721572619,
0.6171380030370001,
4.478214069470069
],
[
3.433287220939122,
2.441905934589757,
8.927748153613745
],
[
0.8590129144434476,
2.441905934589757,
1.4846942755697867
],
[
2.574274306495675,
3.6617609272430563e-16,
1.4747627084540367
],
[
3.433287220939123,
2.441905934589757,
5.943602568818784
],
[
1.7816030895217103,
1.353480086176934,
2.858405197906821
],
[
2.5351378026717732,
3.495529739622807,
7.51136866247343
],
[
1.7976413262475899,
1.3002514206147473,
6.131489379979828
],
[
4.0985174042961985,
1.3002514206147464,
7.4496263897452115
],
[
2.7680570375820457,
3.5835604485647683,
4.437578747892355
],
[
5.068933115630654,
3.583560448564768,
5.755715757657739
],
[
4.331436639206471,
1.388282129556707,
4.375836475164136
],
[
5.084971352356534,
3.5303317830025804,
9.028799939730746
]
] |
[
[
5.14854861299135,
0,
2.9495254169080725
],
[
1.7180258288868946,
4.883811869179514,
2.969388551139572
],
[
0,
0,
5.968291169589922
]
] |
[
3,
3,
22,
22,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.442809
| 1.8995
| 0.058989
| 74
| 74
|
[
"Co",
"Li",
"O",
"Ti"
] |
mp-1217344
|
mp-1217344
|
Th2SiGe
|
# generated using pymatgen
data_Th2SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26016300
_cell_length_b 5.94508400
_cell_length_c 7.92924900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2SiGe
_chemical_formula_sum 'Th4 Si2 Ge2'
_cell_volume 200.82430263
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11934300 0.68138400 1
Th Th1 1 0.00000000 0.88065700 0.18138400 1
Th Th2 1 0.50000000 0.37563000 0.32032900 1
Th Th3 1 0.50000000 0.62437000 0.82032900 1
Si Si4 1 0.50000000 0.89301100 0.45675200 1
Si Si5 1 0.50000000 0.10698900 0.95675200 1
Ge Ge6 1 0.00000000 0.60997600 0.54153500 1
Ge Ge7 1 0.00000000 0.39002400 0.04153500 1
|
# generated using pymatgen
data_Th2SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26016300
_cell_length_b 5.94508400
_cell_length_c 7.92924900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2SiGe
_chemical_formula_sum 'Th4 Si2 Ge2'
_cell_volume 200.82430263
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11934300 0.68138400 1.0
Th Th1 1 0.00000000 0.88065700 0.18138400 1.0
Th Th2 1 0.50000000 0.37563000 0.32032900 1.0
Th Th3 1 0.50000000 0.62437000 0.82032900 1.0
Si Si4 1 0.50000000 0.89301100 0.45675200 1.0
Si Si5 1 0.50000000 0.10698900 0.95675200 1.0
Ge Ge6 1 0.00000000 0.60997600 0.54153500 1.0
Ge Ge7 1 0.00000000 0.39002400 0.04153500 1.0
|
[
[
-4.34445999147749e-17,
0.709504159812,
5.402863400616
],
[
-3.2058680464833225e-16,
5.235579840188,
1.4382389006160003
],
[
2.1300815,
2.23315190292,
2.539968402921
],
[
2.1300814999999997,
3.7119320970799996,
6.504592902921001
],
[
2.1300814999999997,
5.309025407924,
3.6217003392480005
],
[
2.1300815,
0.6360585920759999,
7.586324839248001
],
[
-2.220504200297858e-16,
3.6263585579839996,
4.293965857215
],
[
-1.419809845333213e-16,
2.318725442016,
0.3293413572150002
]
] |
[
[
4.260163,
0,
2.6085974908979933e-16
],
[
-3.6403140456310715e-16,
5.945084,
3.6403140456310715e-16
],
[
0,
0,
7.929249
]
] |
[
90,
90,
90,
90,
14,
14,
32,
32
] |
[
1,
1,
1
] | -0.708894
| 0
| 0.003723
| 26
| 26
|
[
"Ge",
"Si",
"Th"
] |
mp-760539
|
mp-760539
|
Li2Ti3O6
|
# generated using pymatgen
data_Li2Ti3O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09515321
_cell_length_b 5.09515321
_cell_length_c 5.27457118
_cell_angle_alpha 80.81778652
_cell_angle_beta 80.81778652
_cell_angle_gamma 119.90632139
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Ti3O6
_chemical_formula_sum 'Li2 Ti3 O6'
_cell_volume 112.50813537
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83262700 0.16737300 0.50000000 1
Li Li1 1 0.16737300 0.83262700 0.50000000 1
Ti Ti2 1 0.66252600 0.33747400 0.00000000 1
Ti Ti3 1 0.33747400 0.66252600 0.00000000 1
Ti Ti4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.24831900 0.24831900 0.22656400 1
O O6 1 0.93559000 0.59289000 0.22122500 1
O O7 1 0.59289000 0.93559000 0.22122500 1
O O8 1 0.40711000 0.06441000 0.77877500 1
O O9 1 0.06441000 0.40711000 0.77877500 1
O O10 1 0.75168100 0.75168100 0.77343600 1
|
# generated using pymatgen
data_Li2Ti3O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10236600
_cell_length_b 8.82089600
_cell_length_c 5.27457118
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.58422336
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Ti3O6
_chemical_formula_sum 'Li4 Ti6 O12'
_cell_volume 225.01627051
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66737300 0.50000000 1.0
Li Li1 1 0.50000000 0.33262700 0.50000000 1.0
Li Li2 1 0.00000000 0.16737300 0.50000000 1.0
Li Li3 1 0.00000000 0.83262700 0.50000000 1.0
Ti Ti4 1 0.50000000 0.83747400 0.00000000 1.0
Ti Ti5 1 0.50000000 0.16252600 0.00000000 1.0
Ti Ti6 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti7 1 0.00000000 0.33747400 0.00000000 1.0
Ti Ti8 1 0.00000000 0.66252600 0.00000000 1.0
Ti Ti9 1 0.50000000 0.50000000 0.00000000 1.0
O O10 1 0.75168100 0.00000000 0.22656400 1.0
O O11 1 0.23576000 0.82865000 0.22122500 1.0
O O12 1 0.23576000 0.17135000 0.22122500 1.0
O O13 1 0.76424000 0.82865000 0.77877500 1.0
O O14 1 0.76424000 0.17135000 0.77877500 1.0
O O15 1 0.24831900 0.00000000 0.77343600 1.0
O O16 1 0.25168100 0.50000000 0.22656400 1.0
O O17 1 0.73576000 0.32865000 0.22122500 1.0
O O18 1 0.73576000 0.67135000 0.22122500 1.0
O O19 1 0.26424000 0.32865000 0.77877500 1.0
O O20 1 0.26424000 0.67135000 0.77877500 1.0
O O21 1 0.74831900 0.50000000 0.77343600 1.0
|
[
[
-1.4101940928433665,
3.5309461126253705,
1.8242278413118929
],
[
3.735295835477228,
0.7097836650846611,
1.8242278413118929
],
[
-0.09452672023491661,
2.809593736707116,
-0.8130577486881068
],
[
2.4196284628687783,
1.4311360410029155,
-0.8130577486881067
],
[
0,
0,
0
],
[
1.7477348030047641,
3.1876760000388544,
-0.02729217835772944
],
[
-0.7771619318429379,
1.7264434998035307,
0.7834940196340838
],
[
1.873493905529656,
0.273145404982303,
0.7834940196340838
],
[
0.4516078371042047,
3.9675843727277287,
2.8649616629897023
],
[
3.1022636744768,
2.5142862779065003,
2.8649616629897023
],
[
0.5773669396290978,
1.053053777671177,
3.675747860981516
]
] |
[
[
5.029863152280739,
0,
-0.8130577486881067
],
[
-2.7047614096468773,
4.2407297777100315,
-0.8130577486881068
],
[
0,
0,
5.27457118
]
] |
[
3,
3,
22,
22,
22,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.084738
| 0
| 0.064422
| 12
| 12
|
[
"Li",
"Ti",
"O"
] |
mp-680690
|
mp-680690
|
LaCu3(RuO3)4
|
# generated using pymatgen
data_LaCu3(RuO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53453233
_cell_length_b 6.53453233
_cell_length_c 6.53453233
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCu3(RuO3)4
_chemical_formula_sum 'La1 Cu3 Ru4 O12'
_cell_volume 214.79375104
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.00000000 0.50000000 0.50000000 1
Cu Cu2 1 0.50000000 0.50000000 0.00000000 1
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1
Ru Ru4 1 0.50000000 0.50000000 0.50000000 1
Ru Ru5 1 0.50000000 0.00000000 0.00000000 1
Ru Ru6 1 0.00000000 0.00000000 0.50000000 1
Ru Ru7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.17272900 0.30614000 0.47886900 1
O O9 1 0.86658900 0.17272900 0.69386000 1
O O10 1 0.30614000 0.13341100 0.82727100 1
O O11 1 0.69386000 0.86658900 0.17272900 1
O O12 1 0.13341100 0.82727100 0.30614000 1
O O13 1 0.82727100 0.30614000 0.13341100 1
O O14 1 0.82727100 0.69386000 0.52113100 1
O O15 1 0.30614000 0.47886900 0.17272900 1
O O16 1 0.17272900 0.69386000 0.86658900 1
O O17 1 0.47886900 0.17272900 0.30614000 1
O O18 1 0.69386000 0.52113100 0.82727100 1
O O19 1 0.52113100 0.82727100 0.69386000 1
|
# generated using pymatgen
data_LaCu3(RuO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54542800
_cell_length_b 7.54542800
_cell_length_c 7.54542800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCu3(RuO3)4
_chemical_formula_sum 'La2 Cu6 Ru8 O24'
_cell_volume 429.58750206
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu6 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu7 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru8 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru9 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru10 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru12 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru13 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru14 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.75000000 1.0
O O16 1 0.17272900 0.00000000 0.30614000 1.0
O O17 1 0.69386000 0.17272900 0.00000000 1.0
O O18 1 0.50000000 0.80614000 0.32727100 1.0
O O19 1 0.00000000 0.69386000 0.17272900 1.0
O O20 1 0.80614000 0.32727100 0.50000000 1.0
O O21 1 0.32727100 0.50000000 0.80614000 1.0
O O22 1 0.32727100 0.50000000 0.19386000 1.0
O O23 1 0.00000000 0.30614000 0.17272900 1.0
O O24 1 0.17272900 0.00000000 0.69386000 1.0
O O25 1 0.30614000 0.17272900 0.00000000 1.0
O O26 1 0.50000000 0.19386000 0.32727100 1.0
O O27 1 0.19386000 0.32727100 0.50000000 1.0
O O28 1 0.67272900 0.50000000 0.80614000 1.0
O O29 1 0.19386000 0.67272900 0.50000000 1.0
O O30 1 0.00000000 0.30614000 0.82727100 1.0
O O31 1 0.50000000 0.19386000 0.67272900 1.0
O O32 1 0.30614000 0.82727100 0.00000000 1.0
O O33 1 0.82727100 0.00000000 0.30614000 1.0
O O34 1 0.82727100 0.00000000 0.69386000 1.0
O O35 1 0.50000000 0.80614000 0.67272900 1.0
O O36 1 0.67272900 0.50000000 0.19386000 1.0
O O37 1 0.80614000 0.67272900 0.50000000 1.0
O O38 1 0.00000000 0.69386000 0.82727100 1.0
O O39 1 0.69386000 0.82727100 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.080408082214672,
1.6491794485910698e-16,
2.1781774428504654
],
[
-1.540204041107336,
2.6677116526294196,
2.1781774435747674
],
[
1.5402040411073359,
2.6677116526294196,
4.356354886425232
],
[
3.080408082214672,
2.903100414976759e-16,
5.445443607850465
],
[
3.0804080822146718,
5.335423305258839,
-1.089088722149536
],
[
1.5402040411073359,
2.6677116526294196,
1.0890887214252323
],
[
-1.540204041107336,
2.6677116526294196,
-1.0890887214252325
],
[
0.6622600140034139,
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1.5969917814444348
],
[
0.41096032265634125,
2.554968822765995,
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],
[
0.12111548497651697,
1.6333864906719415,
2.086123308204195
],
[
2.959292597238156,
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],
[
2.6694477595583295,
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2.759363104699972
],
[
4.8068197114838025,
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],
[
2.4181480682112575,
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],
[
4.153628418874429,
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],
[
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4.413840973164786,
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],
[
1.6052961442926135,
4.6236191466809515,
-2.2702315786951246
],
[
-1.0732203366597564,
3.7020368145868985,
3.7751692250498126
],
[
1.4751119379220576,
0.711804158577887,
4.448409021545589
]
] |
[
[
6.160816164429344,
0,
-2.17817744429907
],
[
-3.0804080822146727,
5.335423305258839,
-2.1781774428504654
],
[
0,
0,
6.53453233
]
] |
[
57,
29,
29,
29,
44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.569325
| 0
| 0.032241
| 204
| 204
|
[
"Cu",
"La",
"O",
"Ru"
] |
mp-981
|
mp-981
|
SrF2
|
# generated using pymatgen
data_SrF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14781625
_cell_length_b 4.14781625
_cell_length_c 4.14781625
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrF2
_chemical_formula_sum 'Sr1 F2'
_cell_volume 50.45956816
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
F F1 1 0.75000000 0.75000000 0.75000000 1
F F2 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_SrF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86589799
_cell_length_b 5.86589799
_cell_length_c 5.86589799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrF2
_chemical_formula_sum 'Sr4 F8'
_cell_volume 201.83827211
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr3 1 0.50000000 0.50000000 0.00000000 1.0
F F4 1 0.75000000 0.25000000 0.25000000 1.0
F F5 1 0.75000000 0.25000000 0.75000000 1.0
F F6 1 0.75000000 0.75000000 0.75000000 1.0
F F7 1 0.75000000 0.75000000 0.25000000 1.0
F F8 1 0.25000000 0.25000000 0.75000000 1.0
F F9 1 0.25000000 0.25000000 0.25000000 1.0
F F10 1 0.25000000 0.75000000 0.25000000 1.0
F F11 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
1.1973714142433018,
0.8466694466103654,
2.0739081249999995
],
[
3.592114242729906,
2.540008339831097,
6.221724374999999
]
] |
[
[
3.5921142427299064,
0,
2.0739081249999995
],
[
1.1973714142433014,
3.386677786441463,
2.0739081249999995
],
[
0,
0,
4.14781625
]
] |
[
38,
9,
9
] |
[
1,
1,
1
] | -4.232558
| 6.7761
| 0
| 225
| 225
|
[
"Sr",
"F"
] |
mp-1068348
|
mp-1068348
|
TmAu4
|
# generated using pymatgen
data_TmAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22479174
_cell_length_b 5.22479174
_cell_length_c 5.22479174
_cell_angle_alpha 99.32207115
_cell_angle_beta 99.32207115
_cell_angle_gamma 132.53434852
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAu4
_chemical_formula_sum 'Tm1 Au4'
_cell_volume 96.21112354
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Au Au1 1 0.40016600 0.20007200 0.60023900 1
Au Au2 1 0.59983400 0.79992800 0.39976100 1
Au Au3 1 0.79992800 0.40016600 0.20009400 1
Au Au4 1 0.20007200 0.59983400 0.79990600 1
|
# generated using pymatgen
data_TmAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76410200
_cell_length_b 6.76410200
_cell_length_c 4.20566800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAu4
_chemical_formula_sum 'Tm2 Au8'
_cell_volume 192.42224666
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.50000000 0.50000000 0.50000000 1.0
Au Au2 1 0.70007250 0.90016650 0.50000000 1.0
Au Au3 1 0.29992750 0.09983350 0.50000000 1.0
Au Au4 1 0.40016650 0.79992750 0.00000000 1.0
Au Au5 1 0.59983350 0.20007250 0.00000000 1.0
Au Au6 1 0.20007250 0.40016650 0.00000000 1.0
Au Au7 1 0.79992750 0.59983350 0.00000000 1.0
Au Au8 1 0.90016650 0.29992750 0.50000000 1.0
Au Au9 1 0.09983350 0.70007250 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.464820490541865,
2.8709085568428336,
2.5687674975296217
],
[
2.310185118990755,
1.91203383251013,
5.195021610286057
],
[
1.1554592723515429,
0.9570380744551918,
2.596674096253527
],
[
4.6195463371810765,
3.825904314897772,
5.167115011562151
]
] |
[
[
3.8500037398651683,
0,
1.692664911954831
],
[
1.925001869667451,
4.782942389352964,
0.8463324558608477
],
[
0,
0,
5.22479174
]
] |
[
69,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.60418
| 0
| 0
| 87
| 87
|
[
"Au",
"Tm"
] |
mp-24423
|
mp-24423
|
SrHBr
|
# generated using pymatgen
data_SrHBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22589600
_cell_length_b 4.22589600
_cell_length_c 7.53346600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHBr
_chemical_formula_sum 'Sr2 H2 Br2'
_cell_volume 134.53411994
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.00000000 0.81821800 1
Sr Sr1 1 0.00000000 0.50000000 0.18178200 1
H H2 1 0.50000000 0.50000000 0.00000000 1
H H3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.00000000 0.50000000 0.65847500 1
Br Br5 1 0.50000000 0.00000000 0.34152500 1
|
# generated using pymatgen
data_SrHBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22589600
_cell_length_b 4.22589600
_cell_length_c 7.53346600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHBr
_chemical_formula_sum 'Sr2 H2 Br2'
_cell_volume 134.53411994
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.00000000 0.81821800 1.0
Sr Sr1 1 0.00000000 0.50000000 0.18178200 1.0
H H2 1 0.50000000 0.50000000 0.00000000 1.0
H H3 1 0.00000000 0.00000000 0.00000000 1.0
Br Br4 1 0.00000000 0.50000000 0.65847500 1.0
Br Br5 1 0.50000000 0.00000000 0.34152500 1.0
|
[
[
2.112948,
0,
6.164017483588
],
[
-1.2938075024824006e-16,
2.112948,
1.369448516412
],
[
2.112948,
2.112948,
2.5876150049648013e-16
],
[
0,
0,
0
],
[
-1.2938075024824006e-16,
2.112948,
4.96059902435
],
[
2.112948,
0,
2.57286697565
]
] |
[
[
4.225896,
0,
2.5876150049648013e-16
],
[
-2.5876150049648013e-16,
4.225896,
2.5876150049648013e-16
],
[
0,
0,
7.533466
]
] |
[
38,
38,
1,
1,
35,
35
] |
[
1,
1,
1
] | -1.627069
| 4.0775
| 0
| 129
| 129
|
[
"Br",
"H",
"Sr"
] |
mp-765675
|
mp-765675
|
Na2Ni3O5
|
# generated using pymatgen
data_Na2Ni3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17042358
_cell_length_b 6.11480149
_cell_length_c 6.92372807
_cell_angle_alpha 104.76177032
_cell_angle_beta 98.73178707
_cell_angle_gamma 106.17567982
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Ni3O5
_chemical_formula_sum 'Na4 Ni6 O10'
_cell_volume 197.35996129
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80053800 0.09918000 0.60540500 1
Na Na1 1 0.59946200 0.70082000 0.19459500 1
Na Na2 1 0.40670700 0.30320100 0.80613700 1
Na Na3 1 0.99329300 0.49679900 0.99386300 1
Ni Ni4 1 0.80052500 0.60238800 0.59349700 1
Ni Ni5 1 0.59947500 0.19761200 0.20650300 1
Ni Ni6 1 0.40278400 0.80037400 0.79373100 1
Ni Ni7 1 0.20000000 0.40000000 0.40000000 1
Ni Ni8 1 0.20000000 0.90000000 0.40000000 1
Ni Ni9 1 0.99721600 0.99962600 0.00626900 1
O O10 1 0.93428200 0.08478600 0.30898400 1
O O11 1 0.92278300 0.53301700 0.31901200 1
O O12 1 0.69407000 0.10873600 0.91961800 1
O O13 1 0.70593000 0.69126400 0.88038200 1
O O14 1 0.47721700 0.26698300 0.48098800 1
O O15 1 0.46571800 0.71521400 0.49101600 1
O O16 1 0.27092300 0.31825600 0.12798200 1
O O17 1 0.27658900 0.87530600 0.10058600 1
O O18 1 0.12907700 0.48174400 0.67201800 1
O O19 1 0.12341100 0.92469400 0.69941400 1
|
# generated using pymatgen
data_Na2Ni3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17042358
_cell_length_b 6.11480149
_cell_length_c 6.92372807
_cell_angle_alpha 104.76177032
_cell_angle_beta 98.73178707
_cell_angle_gamma 106.17567982
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Ni3O5
_chemical_formula_sum 'Na4 Ni6 O10'
_cell_volume 197.35996108
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60053800 0.69918000 0.20540500 1.0
Na Na1 1 0.39946200 0.30082000 0.79459500 1.0
Na Na2 1 0.20670700 0.90320100 0.40613700 1.0
Na Na3 1 0.79329300 0.09679900 0.59386300 1.0
Ni Ni4 1 0.60052500 0.20238800 0.19349700 1.0
Ni Ni5 1 0.39947500 0.79761200 0.80650300 1.0
Ni Ni6 1 0.20278400 0.40037400 0.39373100 1.0
Ni Ni7 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni8 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni9 1 0.79721600 0.59962600 0.60626900 1.0
O O10 1 0.73428200 0.68478600 0.90898400 1.0
O O11 1 0.72278300 0.13301700 0.91901200 1.0
O O12 1 0.49407000 0.70873600 0.51961800 1.0
O O13 1 0.50593000 0.29126400 0.48038200 1.0
O O14 1 0.27721700 0.86698300 0.08098800 1.0
O O15 1 0.26571800 0.31521400 0.09101600 1.0
O O16 1 0.07092300 0.91825600 0.72798200 1.0
O O17 1 0.07658900 0.47530600 0.70058600 1.0
O O18 1 0.92907700 0.08174400 0.27201800 1.0
O O19 1 0.92341100 0.52469400 0.29941400 1.0
|
[
[
3.8964810047638414,
0.5531972066860621,
3.4087750961191388
],
[
1.6880086385071205,
3.9089702196987903,
-0.2151217623921004
],
[
1.483364754724844,
1.6911670323091421,
4.789837910713051
],
[
4.101124888546118,
2.7710003940757106,
5.327543493013988
],
[
2.908738820523195,
3.3599451395563986,
2.5423117492357368
],
[
2.6757508227477675,
1.1022222868284544,
0.6513415844913022
],
[
0.48748577272726074,
4.464253489656688,
3.9323984387655884
],
[
0.23699610977761437,
2.2310837131924264,
1.9892856070135903
],
[
-0.7443831089293009,
5.019938354682959,
1.2102580508556136
],
[
3.134245433129871,
5.575623219709231,
-2.296800217354504
],
[
4.608231317149413,
0.47291165926683265,
1.2738852861854824
],
[
3.6696965301136677,
2.9730138688867185,
0.6539736009285217
],
[
3.3336204454277483,
0.6064977965942292,
5.6529803264045535
],
[
2.250869197843213,
3.8556696297906234,
4.464401077322486
],
[
1.9147931131572942,
1.489153557498134,
2.539679732798517
],
[
0.9762583261215486,
3.98925576711802,
1.9197680475415564
],
[
0.7598916442677617,
1.775139445564422,
0.1775998711449586
],
[
-0.30450686489083956,
4.882202401649025,
-0.884444528086144
],
[
-0.2858994247125327,
2.6870279808204307,
3.800971342882222
],
[
-1.1842593529677623,
5.157674307716894,
3.3049606297973706
]
] |
[
[
5.110497423715733,
0,
-0.7849178803001419
],
[
-1.9627584374138305,
5.577709282981066,
-1.5580551123159536
],
[
0,
0,
6.92372807
]
] |
[
11,
11,
11,
11,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.286845
| 0
| 0.027116
| 2
| 2
|
[
"Na",
"Ni",
"O"
] |
mp-1227856
|
mp-1227856
|
Ca3Ti4PbO12
|
# generated using pymatgen
data_Ca3Ti4PbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78879100
_cell_length_b 5.47798200
_cell_length_c 5.52976820
_cell_angle_alpha 89.78703263
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Ti4PbO12
_chemical_formula_sum 'Ca3 Ti4 Pb1 O12'
_cell_volume 235.93619860
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99654800 0.53409700 1
Ca Ca1 1 0.00000000 0.49584800 0.95597600 1
Ca Ca2 1 0.00000000 0.00152600 0.46644700 1
Ti Ti3 1 0.24692800 0.50129100 0.49149500 1
Ti Ti4 1 0.75454100 0.99945800 0.99700100 1
Ti Ti5 1 0.75307200 0.50129100 0.49149500 1
Ti Ti6 1 0.24545900 0.99945800 0.99700100 1
Pb Pb7 1 0.50000000 0.50423000 0.01340700 1
O O8 1 0.50000000 0.43195800 0.50179800 1
O O9 1 0.50000000 0.04647000 0.97753700 1
O O10 1 0.00000000 0.56685600 0.51134600 1
O O11 1 0.00000000 0.92841900 0.02851900 1
O O12 1 0.26861900 0.71599700 0.78738200 1
O O13 1 0.71721000 0.79628600 0.29969000 1
O O14 1 0.78974400 0.28960100 0.21426600 1
O O15 1 0.21023800 0.21143800 0.71560400 1
O O16 1 0.21025600 0.28960100 0.21426600 1
O O17 1 0.78976200 0.21143800 0.71560400 1
O O18 1 0.73138100 0.71599700 0.78738200 1
O O19 1 0.28279000 0.79628600 0.29969000 1
|
# generated using pymatgen
data_Ca3Ti4PbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47798200
_cell_length_b 7.78879100
_cell_length_c 5.52976820
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.21296737
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Ti4PbO12
_chemical_formula_sum 'Ca3 Ti4 Pb1 O12'
_cell_volume 235.93619863
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00345200 0.50000000 0.53409700 1.0
Ca Ca1 1 0.50415200 0.00000000 0.95597600 1.0
Ca Ca2 1 0.99847400 0.00000000 0.46644700 1.0
Ti Ti3 1 0.49870900 0.75307200 0.49149500 1.0
Ti Ti4 1 0.00054200 0.24545900 0.99700100 1.0
Ti Ti5 1 0.49870900 0.24692800 0.49149500 1.0
Ti Ti6 1 0.00054200 0.75454100 0.99700100 1.0
Pb Pb7 1 0.49577000 0.50000000 0.01340700 1.0
O O8 1 0.56804200 0.50000000 0.50179800 1.0
O O9 1 0.95353000 0.50000000 0.97753700 1.0
O O10 1 0.43314400 0.00000000 0.51134600 1.0
O O11 1 0.07158100 0.00000000 0.02851900 1.0
O O12 1 0.28400300 0.73138100 0.78738200 1.0
O O13 1 0.20371400 0.28279000 0.29969000 1.0
O O14 1 0.71039900 0.21025600 0.21426600 1.0
O O15 1 0.78856200 0.78976200 0.71560400 1.0
O O16 1 0.71039900 0.78974400 0.21426600 1.0
O O17 1 0.78856200 0.21023800 0.71560400 1.0
O O18 1 0.28400300 0.26861900 0.78738200 1.0
O O19 1 0.20371400 0.71721000 0.29969000 1.0
|
[
[
5.47004983612013,
2.953412204094752,
3.8943955000000003
],
[
2.7358955498805457,
5.2862891669896745,
4.900162155748098e-16
],
[
0.017946752384954166,
2.5793259695586843,
1.5845112132356876e-16
],
[
2.756165263218497,
2.7178346466120384,
1.9232705840480004
],
[
5.495505292769451,
5.513146340261547,
5.876962149931001
],
[
2.756165263218497,
2.7178346466120384,
5.865520415952
],
[
5.495505292769451,
5.513146340261548,
1.9118288500690006
],
[
2.762438431344178,
0.07413709011714788,
3.8943955
],
[
2.376572105079245,
2.774807454807531,
3.8943955000000003
],
[
0.27465411948848123,
5.40551567553117,
3.8943955000000003
],
[
3.115737170511645,
2.8276053168526216,
3.632823992276115e-16
],
[
5.086448749997143,
0.15770236988520475,
3.210758177227894e-16
],
[
3.938402528044852,
4.35400986727979,
2.0922172496290004
],
[
4.368200203250107,
1.6572047838597785,
5.58619879311
],
[
1.5908330886447408,
1.184833128294235,
6.151150959504
],
[
1.172962083061774,
3.9570969073015214,
1.6374998422580003
],
[
1.5908330886447408,
1.184833128294235,
1.637640040496
],
[
1.172962083061774,
3.9570969073015214,
6.1512911577419995
],
[
3.938402528044852,
4.35400986727979,
5.696573750371001
],
[
4.368200203250107,
1.6572047838597785,
2.2025922068900003
]
] |
[
[
5.477982,
0,
3.354296561043408e-16
],
[
0.02055400046083299,
5.529730000533146,
3.3860064630784106e-16
],
[
0,
0,
7.788791
]
] |
[
20,
20,
20,
22,
22,
22,
22,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.328509
| 1.6973
| 0.021203
| 6
| 6
|
[
"Ca",
"O",
"Pb",
"Ti"
] |
mp-7667
|
mp-7667
|
K2S3
|
# generated using pymatgen
data_K2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29597694
_cell_length_b 6.29597694
_cell_length_c 7.58762700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.64217488
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2S3
_chemical_formula_sum 'K4 S6'
_cell_volume 284.98811259
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.41748100 0.58251900 0.15702100 1
K K1 1 0.58251900 0.41748100 0.65702100 1
K K2 1 0.89431900 0.10568100 0.88694400 1
K K3 1 0.10568100 0.89431900 0.38694400 1
S S4 1 0.38710900 0.07263800 0.00038400 1
S S5 1 0.61289100 0.92736200 0.50038400 1
S S6 1 0.92736200 0.61289100 0.00038400 1
S S7 1 0.07263800 0.38710900 0.50038400 1
S S8 1 0.80019000 0.19981000 0.34596600 1
S S9 1 0.19981000 0.80019000 0.84596600 1
|
# generated using pymatgen
data_K2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34416000
_cell_length_b 10.22842199
_cell_length_c 7.58762700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2S3
_chemical_formula_sum 'K8 S12'
_cell_volume 569.97622447
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.91748100 0.84297900 1.0
K K1 1 0.50000000 0.08251900 0.34297900 1.0
K K2 1 0.50000000 0.39431900 0.11305600 1.0
K K3 1 0.50000000 0.60568100 0.61305600 1.0
K K4 1 0.00000000 0.41748100 0.84297900 1.0
K K5 1 0.00000000 0.58251900 0.34297900 1.0
K K6 1 0.00000000 0.89431900 0.11305600 1.0
K K7 1 0.00000000 0.10568100 0.61305600 1.0
S S8 1 0.22987350 0.15723550 0.99961600 1.0
S S9 1 0.77012650 0.84276450 0.49961600 1.0
S S10 1 0.77012650 0.15723550 0.99961600 1.0
S S11 1 0.22987350 0.84276450 0.49961600 1.0
S S12 1 0.50000000 0.30019000 0.65403400 1.0
S S13 1 0.50000000 0.69981000 0.15403400 1.0
S S14 1 0.72987350 0.65723550 0.99961600 1.0
S S15 1 0.27012650 0.34276450 0.49961600 1.0
S S16 1 0.27012650 0.65723550 0.99961600 1.0
S S17 1 0.72987350 0.34276450 0.49961600 1.0
S S18 1 0.00000000 0.80019000 0.65403400 1.0
S S19 1 0.00000000 0.19981000 0.15403400 1.0
|
[
[
2.827323861856248,
2.4905447968755885,
6.396210220833001
],
[
1.4561008200634744,
3.475103452686879,
2.6023967208330006
],
[
-1.1344985838979564,
5.335192576900456,
0.8578267581120008
],
[
5.417923265817679,
0.6304556726620113,
4.651640258112001
],
[
-0.3217499191054786,
2.309356128239877,
7.584713351232
],
[
4.605174601025201,
3.65629212132259,
3.7908998512320005
],
[
1.9923831155756968,
5.53231549201075,
7.584713351232001
],
[
2.291041566344025,
0.4333327575517186,
3.790899851232
],
[
-0.3524250390118582,
4.773652072817391,
4.962566037318001
],
[
4.63584972093158,
1.1919961767450766,
1.1687525373179997
]
] |
[
[
6.295976940000001,
0,
3.855174003538274e-16
],
[
-2.012552258080279,
5.965648249562467,
3.8551740035382736e-16
],
[
0,
0,
7.587627
]
] |
[
19,
19,
19,
19,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.092076
| 1.3186
| 0
| 36
| 36
|
[
"K",
"S"
] |
mp-1224331
|
mp-1224331
|
Hf4AgPd
|
# generated using pymatgen
data_Hf4AgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24401000
_cell_length_b 3.24401000
_cell_length_c 11.48672300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf4AgPd
_chemical_formula_sum 'Hf4 Ag1 Pd1'
_cell_volume 120.88168827
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.50000000 0.17061900 1
Hf Hf1 1 0.00000000 0.00000000 0.65393300 1
Hf Hf2 1 0.00000000 0.00000000 0.34606700 1
Hf Hf3 1 0.50000000 0.50000000 0.82938100 1
Ag Ag4 1 0.00000000 0.00000000 0.00000000 1
Pd Pd5 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Hf4AgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24401000
_cell_length_b 3.24401000
_cell_length_c 11.48672300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf4AgPd
_chemical_formula_sum 'Hf4 Ag1 Pd1'
_cell_volume 120.88168827
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.50000000 0.17061900 1.0
Hf Hf1 1 0.00000000 0.00000000 0.65393300 1.0
Hf Hf2 1 0.00000000 0.00000000 0.34606700 1.0
Hf Hf3 1 0.50000000 0.50000000 0.82938100 1.0
Ag Ag4 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd5 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.622005,
1.622005,
1.959853191537
],
[
0,
0,
7.511547231559
],
[
0,
0,
3.975175768441
],
[
1.622005,
1.622005,
9.526869808463001
],
[
0,
0,
0
],
[
1.622005,
1.622005,
5.7433615
]
] |
[
[
3.24401,
0,
1.9863832314510027e-16
],
[
-1.9863832314510027e-16,
3.24401,
1.9863832314510027e-16
],
[
0,
0,
11.486723
]
] |
[
72,
72,
72,
72,
47,
46
] |
[
1,
1,
1
] | -0.321415
| 0
| 0.0003
| 123
| 123
|
[
"Ag",
"Hf",
"Pd"
] |
mp-1229015
|
mp-1229015
|
AgPt
|
# generated using pymatgen
data_AgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02839070
_cell_length_b 5.02839070
_cell_length_c 5.02839053
_cell_angle_alpha 32.69292178
_cell_angle_beta 32.69292178
_cell_angle_gamma 32.69292155
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgPt
_chemical_formula_sum 'Ag1 Pt1'
_cell_volume 32.99337391
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_AgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83042999
_cell_length_b 2.83042999
_cell_length_c 14.26633837
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgPt
_chemical_formula_sum 'Ag3 Pt3'
_cell_volume 98.98012215
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag1 1 0.66666667 0.33333333 0.33333333 1.0
Ag Ag2 1 0.33333333 0.66666667 0.66666667 1.0
Pt Pt3 1 0.33333333 0.66666667 0.16666667 1.0
Pt Pt4 1 1.00000000 1.00000000 0.50000000 1.0
Pt Pt5 1 0.66666667 0.33333333 0.83333333 1.0
|
[
[
0,
0,
0
],
[
1.9786008682419693,
1.207912033551846,
3.31080524089874
]
] |
[
[
2.716016637242291,
0,
0.7966099758987398
],
[
1.2411850992416475,
2.415824067103692,
0.7966099758987398
],
[
0,
0,
5.02839053
]
] |
[
47,
78
] |
[
1,
1,
1
] | -0.035347
| 0
| 0
| 166
| 166
|
[
"Ag",
"Pt"
] |
mp-28522
|
mp-28522
|
Gd2CBr
|
# generated using pymatgen
data_Gd2CBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73060551
_cell_length_b 3.73060551
_cell_length_c 14.39714700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999128
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2CBr
_chemical_formula_sum 'Gd4 C2 Br2'
_cell_volume 173.52648239
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.09016800 1
Gd Gd1 1 0.66666700 0.33333300 0.59016800 1
Gd Gd2 1 0.66666700 0.33333300 0.90983200 1
Gd Gd3 1 0.33333300 0.66666700 0.40983200 1
C C4 1 0.00000000 0.00000000 0.00000000 1
C C5 1 0.00000000 0.00000000 0.50000000 1
Br Br6 1 0.33333300 0.66666700 0.75000000 1
Br Br7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Gd2CBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73060551
_cell_length_b 3.73060551
_cell_length_c 14.39714700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2CBr
_chemical_formula_sum 'Gd4 C2 Br2'
_cell_volume 173.52646728
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.09016800 1.0
Gd Gd1 1 0.66666667 0.33333333 0.59016800 1.0
Gd Gd2 1 0.66666667 0.33333333 0.90983200 1.0
Gd Gd3 1 0.33333333 0.66666667 0.40983200 1.0
C C4 1 0.00000000 0.00000000 0.00000000 1.0
C C5 1 0.00000000 0.00000000 0.50000000 1.0
Br Br6 1 0.33333333 0.66666667 0.75000000 1.0
Br Br7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
1.8653030008520337,
1.07693300040515,
13.098985049304
],
[
-1.1002534439716909e-15,
2.1538660008103006,
5.900411549304001
],
[
-1.1002534439716909e-15,
2.1538660008103006,
1.298161950696001
],
[
1.8653030008520337,
1.07693300040515,
8.496735450696
],
[
0,
0,
0
],
[
0,
0,
7.1985735
],
[
1.8653030008520337,
1.07693300040515,
3.599286749999999
],
[
-1.1002534439716909e-15,
2.1538660008103006,
10.797860250000001
]
] |
[
[
3.7306060017040683,
0,
1.0567946707226703e-15
],
[
-1.8653030008520357,
3.23079900121545,
2.2843370483514895e-16
],
[
0,
0,
14.397147
]
] |
[
64,
64,
64,
64,
6,
6,
35,
35
] |
[
1,
1,
1
] | -1.08968
| 0
| 0
| 194
| 194
|
[
"Br",
"C",
"Gd"
] |
mp-1103295
|
mp-1103295
|
AlF3
|
# generated using pymatgen
data_AlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11945381
_cell_length_b 5.11945381
_cell_length_c 6.34950900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999757
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlF3
_chemical_formula_sum 'Al3 F9'
_cell_volume 144.11793930
_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
Al Al0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.66666700 0.33333300 0.33349400 1
Al Al2 1 0.33333300 0.66666700 0.66650600 1
F F3 1 0.00000000 0.47648300 0.50000000 1
F F4 1 0.47648300 0.00000000 0.50000000 1
F F5 1 0.52351700 0.52351700 0.50000000 1
F F6 1 0.17479600 0.33347600 0.83334400 1
F F7 1 0.15868000 0.82520400 0.83334400 1
F F8 1 0.66652400 0.84132000 0.83334400 1
F F9 1 0.82520400 0.15868000 0.16665600 1
F F10 1 0.33347600 0.17479600 0.16665600 1
F F11 1 0.84132000 0.66652400 0.16665600 1
|
# generated using pymatgen
data_AlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11945381
_cell_length_b 5.11945381
_cell_length_c 6.34950900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlF3
_chemical_formula_sum 'Al3 F9'
_cell_volume 144.11793567
_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
Al Al0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.66666667 0.33333333 0.33349400 1.0
Al Al2 1 0.33333333 0.66666667 0.66650600 1.0
F F3 1 0.00000000 0.47648300 0.50000000 1.0
F F4 1 0.47648300 0.00000000 0.50000000 1.0
F F5 1 0.52351700 0.52351700 0.50000000 1.0
F F6 1 0.17479600 0.33347600 0.83334400 1.0
F F7 1 0.15868000 0.82520400 0.83334400 1.0
F F8 1 0.66652400 0.84132000 0.83334400 1.0
F F9 1 0.82520400 0.15868000 0.16665600 1.0
F F10 1 0.33347600 0.17479600 0.16665600 1.0
F F11 1 0.84132000 0.66652400 0.16665600 1.0
|
[
[
0,
0,
0
],
[
3.9078840160216484e-16,
2.9557179991200684,
4.231985845554
],
[
2.5597269990173284,
1.4778589995600342,
2.1175231544460003
],
[
-1.2196663996727735,
2.1125240690620917,
3.1747545
],
[
1.3400605993445545,
2.3210529296180114,
3.174754500000001
],
[
-0.12039419967178072,
4.433576998680102,
3.174754500000001
],
[
3.818416436790121,
0.7035199981505587,
1.0581837719040008
],
[
2.6009795593334912,
2.955085475468257,
1.0581837719040017
],
[
1.2597850009283722,
0.7749715250612871,
1.0581837719040008
],
[
0.04125256031616302,
1.478491523211845,
5.291325228096
],
[
1.2586894377727926,
3.7300570005295444,
5.291325228096001
],
[
-1.2999419980889557,
3.6586054736188154,
5.291325228096
]
] |
[
[
5.119453998034656,
0,
1.4502232880292404e-15
],
[
-2.559726999017328,
4.433576998680103,
3.1347613608996115e-16
],
[
0,
0,
6.349509
]
] |
[
13,
13,
13,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.867466
| 7.4257
| 0.002904
| 150
| 150
|
[
"Al",
"F"
] |
mp-214
|
mp-214
|
ZrRu
|
# generated using pymatgen
data_ZrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28235600
_cell_length_b 3.28235600
_cell_length_c 3.28235600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrRu
_chemical_formula_sum 'Zr1 Ru1'
_cell_volume 35.36364700
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.50000000 1
Ru Ru1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_ZrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28235600
_cell_length_b 3.28235600
_cell_length_c 3.28235600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrRu
_chemical_formula_sum 'Zr1 Ru1'
_cell_volume 35.36364700
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.641178,
1.641178,
1.6411780000000002
],
[
0,
0,
0
]
] |
[
[
3.282356,
0,
2.009863384531055e-16
],
[
-2.009863384531055e-16,
3.282356,
2.009863384531055e-16
],
[
0,
0,
3.282356
]
] |
[
40,
44
] |
[
1,
1,
1
] | -0.657459
| 0
| 0
| 221
| 221
|
[
"Zr",
"Ru"
] |
mp-11170
|
mp-11170
|
KCeSiS4
|
# generated using pymatgen
data_KCeSiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60657300
_cell_length_b 6.57774400
_cell_length_c 8.83689193
_cell_angle_alpha 73.03354528
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCeSiS4
_chemical_formula_sum 'K2 Ce2 Si2 S8'
_cell_volume 367.30489922
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27382300 0.93392100 1
K K1 1 0.25000000 0.72617700 0.06607900 1
Ce Ce2 1 0.75000000 0.23210300 0.44891300 1
Ce Ce3 1 0.25000000 0.76789700 0.55108700 1
Si Si4 1 0.75000000 0.78363500 0.31844000 1
Si Si5 1 0.25000000 0.21636500 0.68156000 1
S S6 1 0.50142200 0.00379800 0.72088200 1
S S7 1 0.00142200 0.99620200 0.27911800 1
S S8 1 0.49857800 0.99620200 0.27911800 1
S S9 1 0.99857800 0.00379800 0.72088200 1
S S10 1 0.75000000 0.58577400 0.16832900 1
S S11 1 0.25000000 0.41422600 0.83167100 1
S S12 1 0.75000000 0.60210900 0.56269600 1
S S13 1 0.25000000 0.39789100 0.43730400 1
|
# generated using pymatgen
data_KCeSiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57774400
_cell_length_b 6.60657300
_cell_length_c 8.83689193
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.96645472
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCeSiS4
_chemical_formula_sum 'K2 Ce2 Si2 S8'
_cell_volume 367.30489924
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27382300 0.25000000 0.06607900 1.0
K K1 1 0.72617700 0.75000000 0.93392100 1.0
Ce Ce2 1 0.23210300 0.25000000 0.55108700 1.0
Ce Ce3 1 0.76789700 0.75000000 0.44891300 1.0
Si Si4 1 0.78363500 0.25000000 0.68156000 1.0
Si Si5 1 0.21636500 0.75000000 0.31844000 1.0
S S6 1 0.00379800 0.49857800 0.27911800 1.0
S S7 1 0.99620200 0.99857800 0.72088200 1.0
S S8 1 0.99620200 0.50142200 0.72088200 1.0
S S9 1 0.00379800 0.00142200 0.27911800 1.0
S S10 1 0.58577400 0.25000000 0.83167100 1.0
S S11 1 0.41422600 0.75000000 0.16832900 1.0
S S12 1 0.60210900 0.25000000 0.43730400 1.0
S S13 1 0.39789100 0.75000000 0.56269600 1.0
|
[
[
1.7227444657333368,
4.95492975,
0.05833984734445152
],
[
4.568708281966225,
1.65164325,
6.859089018931834
],
[
1.4602650570993114,
4.95492975,
4.424383127548446
],
[
4.8311876906002515,
1.65164325,
2.493045738727841
],
[
4.930202573943547,
4.95492975,
4.518713625869666
],
[
1.361250173756016,
1.65164325,
2.398715240406618
],
[
0.02389493753576274,
3.3126810468060004,
2.4592454810017172
],
[
6.2675578101638,
0.009394546806000001,
4.458183385274568
],
[
6.2675578101638,
3.293891953194,
4.458183385274568
],
[
0.02389493753576254,
6.597178453194,
2.4592454810017177
],
[
3.6853694418309635,
4.95492975,
6.225015191625334
],
[
2.6060833058685993,
1.65164325,
0.692413674650951
],
[
3.7881403224646357,
4.95492975,
2.708682202721098
],
[
2.503312425234927,
1.65164325,
4.2087466635551865
]
] |
[
[
6.291452747699563,
0,
-1.9194630637237153
],
[
-4.0453592388916636e-16,
6.606573,
4.0453592388916636e-16
],
[
0,
0,
8.83689193
]
] |
[
19,
19,
58,
58,
14,
14,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.684827
| 0.0482
| 0.00457
| 11
| 11
|
[
"Ce",
"K",
"S",
"Si"
] |
mp-865374
|
mp-865374
|
Tm2OsPd
|
# generated using pymatgen
data_Tm2OsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81775326
_cell_length_b 4.81775326
_cell_length_c 4.81775326
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2OsPd
_chemical_formula_sum 'Tm2 Os1 Pd1'
_cell_volume 79.07126084
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.75000000 0.75000000 0.75000000 1
Tm Tm1 1 0.25000000 0.25000000 0.25000000 1
Os Os2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tm2OsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81333200
_cell_length_b 6.81333200
_cell_length_c 6.81333200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2OsPd
_chemical_formula_sum 'Tm8 Os4 Pd4'
_cell_volume 316.28504341
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.75000000 0.25000000 0.25000000 1.0
Tm Tm1 1 0.75000000 0.25000000 0.75000000 1.0
Tm Tm2 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm3 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm4 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm5 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm6 1 0.25000000 0.75000000 0.25000000 1.0
Tm Tm7 1 0.25000000 0.75000000 0.75000000 1.0
Os Os8 1 0.00000000 0.50000000 0.00000000 1.0
Os Os9 1 0.00000000 0.00000000 0.50000000 1.0
Os Os10 1 0.50000000 0.50000000 0.50000000 1.0
Os Os11 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.390765570775098,
0.983419766135851,
2.4088766299999995
],
[
4.172296712325294,
2.9502592984075546,
7.22662989
],
[
2.7815311415501967,
1.9668395322717034,
4.81775326
],
[
0,
0,
0
]
] |
[
[
4.172296712325295,
0,
2.4088766300000004
],
[
1.3907655707750977,
3.933679064543406,
2.40887663
],
[
0,
0,
4.817753259999999
]
] |
[
69,
69,
76,
46
] |
[
1,
1,
1
] | -0.634575
| 0
| 0.01253
| 225
| 225
|
[
"Os",
"Pd",
"Tm"
] |
mp-3179
|
mp-3179
|
Tb3(CuSi)4
|
# generated using pymatgen
data_Tb3(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90366653
_cell_length_b 7.90366653
_cell_length_c 7.90366653
_cell_angle_alpha 149.49242607
_cell_angle_beta 130.97712063
_cell_angle_gamma 58.84736880
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3(CuSi)4
_chemical_formula_sum 'Tb3 Cu4 Si4'
_cell_volume 187.75828312
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87002600 0.87002600 0.00000000 1
Tb Tb1 1 0.12997400 0.12997400 0.00000000 1
Tb Tb2 1 0.50000000 0.00000000 0.50000000 1
Cu Cu3 1 0.52207600 0.33196900 0.19010700 1
Cu Cu4 1 0.85813900 0.66803100 0.19010700 1
Cu Cu5 1 0.14186100 0.33196900 0.80989300 1
Cu Cu6 1 0.47792400 0.66803100 0.80989300 1
Si Si7 1 0.81589700 0.50000000 0.31589700 1
Si Si8 1 0.18410300 0.50000000 0.68410300 1
Si Si9 1 0.28409100 0.78409100 0.50000000 1
Si Si10 1 0.71590900 0.21590900 0.50000000 1
|
# generated using pymatgen
data_Tb3(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15883000
_cell_length_b 6.55806600
_cell_length_c 13.76835800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3(CuSi)4
_chemical_formula_sum 'Tb6 Cu8 Si8'
_cell_volume 375.51656589
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12997400 1.0
Tb Tb1 1 0.50000000 0.50000000 0.37002600 1.0
Tb Tb2 1 0.00000000 0.50000000 0.00000000 1.0
Tb Tb3 1 0.50000000 0.50000000 0.62997400 1.0
Tb Tb4 1 0.00000000 0.00000000 0.87002600 1.0
Tb Tb5 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.69010700 0.16803100 1.0
Cu Cu7 1 0.00000000 0.19010700 0.33196900 1.0
Cu Cu8 1 0.50000000 0.30989300 0.16803100 1.0
Cu Cu9 1 0.00000000 0.80989300 0.33196900 1.0
Cu Cu10 1 0.00000000 0.19010700 0.66803100 1.0
Cu Cu11 1 0.50000000 0.69010700 0.83196900 1.0
Cu Cu12 1 0.00000000 0.80989300 0.66803100 1.0
Cu Cu13 1 0.50000000 0.30989300 0.83196900 1.0
Si Si14 1 0.50000000 0.81589700 0.00000000 1.0
Si Si15 1 0.50000000 0.18410300 0.00000000 1.0
Si Si16 1 0.00000000 0.50000000 0.21590900 1.0
Si Si17 1 0.50000000 0.00000000 0.28409100 1.0
Si Si18 1 0.00000000 0.31589700 0.50000000 1.0
Si Si19 1 0.00000000 0.68410300 0.50000000 1.0
Si Si20 1 0.50000000 0.00000000 0.71590900 1.0
Si Si21 1 0.00000000 0.50000000 0.78409100 1.0
|
[
[
0.4250607285004448,
0.7695415105406329,
1.558698724927788
],
[
2.8452912534378245,
5.151192717386747,
2.530023414558319
],
[
3.641333068412915,
2.9603671139636902,
5.449110683882512
],
[
2.325748707659075,
2.8296609851479655,
0.6248596352846078
],
[
1.2267044095529533,
0.8399212783080062,
4.498335955517627
],
[
2.043647572385315,
5.080812949619374,
-0.4096138160315217
],
[
0.944603274279194,
3.091073242779415,
3.463862504201498
],
[
1.8695596155172964,
1.0900249335641146,
6.855679654761434
],
[
1.4007923664209727,
4.830709294363266,
-2.7669575152753283
],
[
0.33511733959366424,
4.238706920381262,
1.2288761008436706
],
[
2.935234642344605,
1.6820273075461174,
2.8598460386424356
]
] |
[
[
4.0123141548875605,
0,
-1.0941673017210836
],
[
-0.7419621729492913,
5.9207342279273805,
-2.7207770887928096
],
[
0,
0,
7.90366653
]
] |
[
65,
65,
65,
29,
29,
29,
29,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.607758
| 0
| 0.00413
| 71
| 71
|
[
"Cu",
"Si",
"Tb"
] |
mp-1205542
|
mp-1205542
|
Rb2NaTbF6
|
# generated using pymatgen
data_Rb2NaTbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36741313
_cell_length_b 6.36741313
_cell_length_c 6.36741313
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaTbF6
_chemical_formula_sum 'Rb2 Na1 Tb1 F6'
_cell_volume 182.54674241
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tb Tb3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.75654500 0.75654500 0.24345500 1
F F5 1 0.24345500 0.24345500 0.75654500 1
F F6 1 0.75654500 0.24345500 0.75654500 1
F F7 1 0.24345500 0.75654500 0.24345500 1
F F8 1 0.24345500 0.75654500 0.75654500 1
F F9 1 0.75654500 0.24345500 0.24345500 1
|
# generated using pymatgen
data_Rb2NaTbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00488201
_cell_length_b 9.00488201
_cell_length_c 9.00488201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaTbF6
_chemical_formula_sum 'Rb8 Na4 Tb4 F24'
_cell_volume 730.18697101
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tb Tb12 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb13 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb14 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.75654500 0.00000000 0.00000000 1.0
F F17 1 0.74345500 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.50000000 0.25654500 1.0
F F19 1 0.00000000 0.50000000 0.74345500 1.0
F F20 1 0.00000000 0.75654500 0.00000000 1.0
F F21 1 0.00000000 0.24345500 0.00000000 1.0
F F22 1 0.75654500 0.50000000 0.50000000 1.0
F F23 1 0.74345500 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.00000000 0.75654500 1.0
F F25 1 0.00000000 0.00000000 0.24345500 1.0
F F26 1 0.00000000 0.25654500 0.50000000 1.0
F F27 1 0.00000000 0.74345500 0.50000000 1.0
F F28 1 0.25654500 0.00000000 0.50000000 1.0
F F29 1 0.24345500 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.50000000 0.75654500 1.0
F F31 1 0.50000000 0.50000000 0.24345500 1.0
F F32 1 0.50000000 0.75654500 0.50000000 1.0
F F33 1 0.50000000 0.24345500 0.50000000 1.0
F F34 1 0.25654500 0.50000000 0.00000000 1.0
F F35 1 0.24345500 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.00000000 0.25654500 1.0
F F37 1 0.50000000 0.00000000 0.74345500 1.0
F F38 1 0.50000000 0.25654500 0.00000000 1.0
F F39 1 0.50000000 0.74345500 0.00000000 1.0
|
[
[
1.8381138423235295,
1.2997427624998297,
3.183706565000002
],
[
5.514341526970586,
3.899228287499483,
9.551119695
],
[
3.6762276846470576,
2.5994855249996562,
6.36741313
],
[
0,
0,
0
],
[
5.562463347362615,
3.9332555530217292,
6.36741313
],
[
1.7899920219315,
1.2657154969775823,
6.36741313
],
[
4.619345516004838,
1.2657154969775823,
4.73388512856415
],
[
2.7331098532892786,
3.9332555530217284,
8.00094113143585
],
[
4.619345516004838,
1.2657154969775823,
8.00094113143585
],
[
2.7331098532892786,
3.9332555530217284,
4.73388512856415
]
] |
[
[
5.514341526970587,
0,
3.183706564999999
],
[
1.8381138423235275,
5.19897104999931,
3.1837065650000005
],
[
0,
0,
6.367413129999999
]
] |
[
37,
37,
11,
65,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.581422
| 6.4622
| 0
| 225
| 225
|
[
"F",
"Na",
"Rb",
"Tb"
] |
mp-20202
|
mp-20202
|
MgSn4Ru
|
# generated using pymatgen
data_MgSn4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47260432
_cell_length_b 7.47260432
_cell_length_c 7.47260432
_cell_angle_alpha 125.49725040
_cell_angle_beta 125.49725040
_cell_angle_gamma 80.71602674
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn4Ru
_chemical_formula_sum 'Mg2 Sn8 Ru2'
_cell_volume 266.66783216
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.00000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Sn Sn2 1 0.70504100 0.51524600 0.50000000 1
Sn Sn3 1 0.51524600 0.01524600 0.81020500 1
Sn Sn4 1 0.20504100 0.70504100 0.18979500 1
Sn Sn5 1 0.79495900 0.29495900 0.81020500 1
Sn Sn6 1 0.48475400 0.98475400 0.18979500 1
Sn Sn7 1 0.29495900 0.48475400 0.50000000 1
Sn Sn8 1 0.98475400 0.79495900 0.50000000 1
Sn Sn9 1 0.01524600 0.20504100 0.50000000 1
Ru Ru10 1 0.75000000 0.75000000 0.00000000 1
Ru Ru11 1 0.25000000 0.25000000 0.00000000 1
|
# generated using pymatgen
data_MgSn4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84334000
_cell_length_b 6.84334000
_cell_length_c 11.38844400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn4Ru
_chemical_formula_sum 'Mg4 Sn16 Ru4'
_cell_volume 533.33566384
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg3 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn4 1 0.34489750 0.15510250 0.13985650 1.0
Sn Sn5 1 0.15510250 0.65510250 0.13985650 1.0
Sn Sn6 1 0.84489750 0.34489750 0.13985650 1.0
Sn Sn7 1 0.65510250 0.15510250 0.36014350 1.0
Sn Sn8 1 0.34489750 0.84489750 0.36014350 1.0
Sn Sn9 1 0.15510250 0.34489750 0.36014350 1.0
Sn Sn10 1 0.84489750 0.65510250 0.36014350 1.0
Sn Sn11 1 0.65510250 0.84489750 0.13985650 1.0
Sn Sn12 1 0.84489750 0.65510250 0.63985650 1.0
Sn Sn13 1 0.65510250 0.15510250 0.63985650 1.0
Sn Sn14 1 0.34489750 0.84489750 0.63985650 1.0
Sn Sn15 1 0.15510250 0.65510250 0.86014350 1.0
Sn Sn16 1 0.84489750 0.34489750 0.86014350 1.0
Sn Sn17 1 0.65510250 0.84489750 0.86014350 1.0
Sn Sn18 1 0.34489750 0.15510250 0.86014350 1.0
Sn Sn19 1 0.15510250 0.34489750 0.63985650 1.0
Ru Ru20 1 0.50000000 0.50000000 0.25000000 1.0
Ru Ru21 1 0.00000000 0.00000000 0.25000000 1.0
Ru Ru22 1 0.00000000 0.00000000 0.75000000 1.0
Ru Ru23 1 0.50000000 0.50000000 0.75000000 1.0
|
[
[
2.2349003860209526,
2.9328899164885622,
-3.133532856581367
],
[
0,
0,
0
],
[
3.958378108694286,
1.2027253627334629,
2.53064789892207
],
[
1.9967234175877837,
4.135615279222025,
1.5586103387799484
],
[
1.2228159711039637,
0.08942967933356928,
4.6921431955628865
],
[
3.246984800937942,
5.776350153643554,
-3.48660458872562
],
[
2.473077354454121,
1.7301645537550998,
-0.3530717319426806
],
[
0.5114226633476188,
4.663054470243661,
-1.3251092920848024
],
[
5.208639492044445,
2.8434602371549933,
-2.514567028583498
],
[
-0.7388387200025388,
3.0223195958221303,
3.7201056354207642
],
[
3.3523505790314294,
4.399334874732842,
-0.9639971248720479
],
[
1.1174501930104763,
1.4664449582442811,
2.169535731709317
]
] |
[
[
6.083771377188086,
0,
-3.13353285605034
],
[
-1.61397060514618,
5.865779832977124,
-3.1335328571123933
],
[
0,
0,
7.47260432
]
] |
[
12,
12,
50,
50,
50,
50,
50,
50,
50,
50,
44,
44
] |
[
1,
1,
1
] | -0.206764
| 0
| 0
| 140
| 140
|
[
"Mg",
"Sn",
"Ru"
] |
mp-1102518
|
mp-1102518
|
Tm3(CuSi)4
|
# generated using pymatgen
data_Tm3(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77399020
_cell_length_b 7.77399020
_cell_length_c 7.77399020
_cell_angle_alpha 149.50175829
_cell_angle_beta 130.65487501
_cell_angle_gamma 59.12639891
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3(CuSi)4
_chemical_formula_sum 'Tm3 Cu4 Si4'
_cell_volume 179.46753739
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37127900 0.87127900 0.50000000 1
Tm Tm1 1 0.62872100 0.12872100 0.50000000 1
Tm Tm2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.63926100 0.33083800 0.30842300 1
Cu Cu4 1 0.36073900 0.66916200 0.69157700 1
Cu Cu5 1 0.02241400 0.33083800 0.69157700 1
Cu Cu6 1 0.97758600 0.66916200 0.30842300 1
Si Si7 1 0.21608300 0.21608300 0.00000000 1
Si Si8 1 0.78391700 0.78391700 0.00000000 1
Si Si9 1 0.68565600 0.50000000 0.18565600 1
Si Si10 1 0.31434400 0.50000000 0.81434400 1
|
# generated using pymatgen
data_Tm3(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08937400
_cell_length_b 6.49022400
_cell_length_c 13.52382000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3(CuSi)4
_chemical_formula_sum 'Tm6 Cu8 Si8'
_cell_volume 358.93507452
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12872100 1.0
Tm Tm1 1 0.50000000 0.00000000 0.37127900 1.0
Tm Tm2 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm3 1 0.50000000 0.00000000 0.62872100 1.0
Tm Tm4 1 0.00000000 0.50000000 0.87127900 1.0
Tm Tm5 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.80842300 0.16916200 1.0
Cu Cu7 1 0.00000000 0.69157700 0.33083800 1.0
Cu Cu8 1 0.50000000 0.19157700 0.16916200 1.0
Cu Cu9 1 0.00000000 0.30842300 0.33083800 1.0
Cu Cu10 1 0.00000000 0.30842300 0.66916200 1.0
Cu Cu11 1 0.50000000 0.19157700 0.83083800 1.0
Cu Cu12 1 0.00000000 0.69157700 0.66916200 1.0
Cu Cu13 1 0.50000000 0.80842300 0.83083800 1.0
Si Si14 1 0.50000000 0.50000000 0.28391700 1.0
Si Si15 1 0.00000000 0.00000000 0.21608300 1.0
Si Si16 1 0.50000000 0.68565600 0.00000000 1.0
Si Si17 1 0.50000000 0.31434400 0.00000000 1.0
Si Si18 1 0.00000000 0.00000000 0.78391700 1.0
Si Si19 1 0.50000000 0.50000000 0.71608300 1.0
Si Si20 1 0.00000000 0.18565600 0.50000000 1.0
Si Si21 1 0.00000000 0.81434400 0.50000000 1.0
|
[
[
0.04349703879003476,
3.678829362749449,
0.15955494322410213
],
[
3.163320276451618,
2.1724613731245705,
3.8296358344446277
],
[
0,
0,
0
],
[
2.3736739244825165,
2.110788768768458,
0.9330714132268281
],
[
0.833143390759136,
3.740501967105562,
3.056119364441901
],
[
1.9180898589382676,
5.720139905320139,
-0.738100405278526
],
[
1.2887274563033855,
0.1311508305538799,
4.727291182947257
],
[
2.513878609312291,
4.586926279794154,
1.4473673424711373
],
[
0.6929387059293629,
1.264364456079866,
2.541823435197594
],
[
1.740529609426558,
1.839318135077582,
-1.3894154723870211
],
[
1.4662877058150943,
4.011972600796438,
5.37860625005575
]
] |
[
[
3.9453927009320253,
0,
-1.0755724715264812
],
[
-0.7385753856903731,
5.85129073587402,
-2.70922695080479
],
[
0,
0,
7.7739902
]
] |
[
69,
69,
69,
29,
29,
29,
29,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.610615
| 0
| 0
| 71
| 71
|
[
"Cu",
"Si",
"Tm"
] |
mp-1214050
|
mp-1214050
|
Ca4ErB3O10
|
# generated using pymatgen
data_Ca4ErB3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01849768
_cell_length_b 9.01849768
_cell_length_c 3.54499334
_cell_angle_alpha 84.99084610
_cell_angle_beta 84.99084610
_cell_angle_gamma 126.41076246
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4ErB3O10
_chemical_formula_sum 'Ca4 Er1 B3 O10'
_cell_volume 227.64541931
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32840700 0.55237800 0.27728500 1
Ca Ca1 1 0.55237800 0.32840700 0.27728500 1
Ca Ca2 1 0.87805400 0.24242400 0.94910400 1
Ca Ca3 1 0.24242400 0.87805400 0.94910400 1
Er Er4 1 0.80209300 0.80209300 0.60271400 1
B B5 1 0.17038900 0.17038900 0.90495900 1
B B6 1 0.94024400 0.55281700 0.52434000 1
B B7 1 0.55281700 0.94024400 0.52434000 1
O O8 1 0.02249000 0.74219700 0.52601000 1
O O9 1 0.74219700 0.02249000 0.52601000 1
O O10 1 0.63349200 0.63349200 0.18039200 1
O O11 1 0.18233700 0.33125300 0.85768600 1
O O12 1 0.33125300 0.18233700 0.85768600 1
O O13 1 0.99562300 0.99562300 0.99934900 1
O O14 1 0.03602700 0.49888000 0.33005100 1
O O15 1 0.49888000 0.03602700 0.33005100 1
O O16 1 0.76116300 0.41623000 0.72136600 1
O O17 1 0.41623000 0.76116300 0.72136600 1
|
# generated using pymatgen
data_Ca4ErB3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13096400
_cell_length_b 16.10033000
_cell_length_c 3.54499334
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.16829351
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4ErB3O10
_chemical_formula_sum 'Ca8 Er2 B6 O20'
_cell_volume 455.29083812
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.94039250 0.61198550 0.72271500 1.0
Ca Ca1 1 0.44039250 0.88801450 0.72271500 1.0
Ca Ca2 1 0.56023900 0.68218500 0.05089600 1.0
Ca Ca3 1 0.06023900 0.81781500 0.05089600 1.0
Ca Ca4 1 0.44039250 0.11198550 0.72271500 1.0
Ca Ca5 1 0.94039250 0.38801450 0.72271500 1.0
Ca Ca6 1 0.06023900 0.18218500 0.05089600 1.0
Ca Ca7 1 0.56023900 0.31781500 0.05089600 1.0
Er Er8 1 0.80209300 0.00000000 0.39728600 1.0
Er Er9 1 0.30209300 0.50000000 0.39728600 1.0
B B10 1 0.17038900 0.00000000 0.09504100 1.0
B B11 1 0.74653050 0.80628650 0.47566000 1.0
B B12 1 0.24653050 0.69371350 0.47566000 1.0
B B13 1 0.67038900 0.50000000 0.09504100 1.0
B B14 1 0.24653050 0.30628650 0.47566000 1.0
B B15 1 0.74653050 0.19371350 0.47566000 1.0
O O16 1 0.88234350 0.85985350 0.47399000 1.0
O O17 1 0.38234350 0.64014650 0.47399000 1.0
O O18 1 0.63349200 0.00000000 0.81960800 1.0
O O19 1 0.75679500 0.57445800 0.14231400 1.0
O O20 1 0.25679500 0.92554200 0.14231400 1.0
O O21 1 0.99562300 0.00000000 0.00065100 1.0
O O22 1 0.76745350 0.73142650 0.66994900 1.0
O O23 1 0.26745350 0.76857350 0.66994900 1.0
O O24 1 0.58869650 0.82753350 0.27863400 1.0
O O25 1 0.08869650 0.67246650 0.27863400 1.0
O O26 1 0.38234350 0.35985350 0.47399000 1.0
O O27 1 0.88234350 0.14014650 0.47399000 1.0
O O28 1 0.13349200 0.50000000 0.81960800 1.0
O O29 1 0.25679500 0.07445800 0.14231400 1.0
O O30 1 0.75679500 0.42554200 0.14231400 1.0
O O31 1 0.49562300 0.50000000 0.00065100 1.0
O O32 1 0.26745350 0.23142650 0.66994900 1.0
O O33 1 0.76745350 0.26857350 0.66994900 1.0
O O34 1 0.08869650 0.32753350 0.27863400 1.0
O O35 1 0.58869650 0.17246650 0.27863400 1.0
|
[
[
3.1160893199399142,
3.199503335194228,
3.884292489845826
],
[
3.398218078927002,
4.800398647504138,
9.683966763826879
],
[
1.1340299768617779,
5.41498616838114,
6.07863340230191
],
[
0.3333481784371511,
0.8716431134162202,
6.195160888809283
],
[
1.6522941106136402,
1.4145955885954764,
0.8483780528001427
],
[
1.3806660950542562,
5.929876461420169,
12.088761498498982
],
[
2.243072918179837,
3.1963654600134945,
7.310818504050135
],
[
1.755044116647093,
0.4271227091114074,
3.8602697804940598
],
[
1.9986197536100796,
1.8427189868305793,
7.582338252026922
],
[
2.9052105298459288,
6.987025895031321,
6.257489083213113
],
[
3.3560859220716766,
2.619718352483493,
1.597087673930293
],
[
1.3449735406352052,
4.780056067175283,
3.838265986538748
],
[
1.5325580327048083,
5.844474792492144,
10.716601295826836
],
[
0.00781253679982202,
0.031285830674419535,
0.01624490516705579
],
[
2.9971382464082845,
3.58189524047641,
6.218407449002234
],
[
3.58017865111894,
6.890266404549342,
8.58496327069876
],
[
1.7193386944677385,
4.172659212429985,
8.133709210565392
],
[
1.2848381599177616,
1.7071542016875483,
4.0724533784311125
]
] |
[
[
3.531454162755983,
0,
0.3095307367577478
],
[
1.2596664701550064,
7.147779454973679,
3.6653874017422514
],
[
0,
0,
9.01849768
]
] |
[
20,
20,
20,
20,
68,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.393813
| 4.4289
| 0
| 8
| 8
|
[
"B",
"Ca",
"Er",
"O"
] |
mp-567789
|
mp-567789
|
InI3
|
# generated using pymatgen
data_InI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65067300
_cell_length_b 10.32269700
_cell_length_c 12.91039665
_cell_angle_alpha 72.41319072
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InI3
_chemical_formula_sum 'In4 I12'
_cell_volume 844.90882465
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00048700 0.20121200 0.95095900 1
In In1 1 0.99951300 0.79878800 0.04904100 1
In In2 1 0.49951300 0.20121200 0.45095900 1
In In3 1 0.50048700 0.79878800 0.54904100 1
I I4 1 0.75268100 0.67079000 0.71049300 1
I I5 1 0.27714800 0.00032900 0.61617200 1
I I6 1 0.75182100 0.33158800 0.54861700 1
I I7 1 0.25268100 0.32921000 0.78950700 1
I I8 1 0.74731900 0.67079000 0.21049300 1
I I9 1 0.72285200 0.99967100 0.38382800 1
I I10 1 0.25182100 0.66841200 0.95138300 1
I I11 1 0.77714800 0.99967100 0.88382800 1
I I12 1 0.74817900 0.33158800 0.04861700 1
I I13 1 0.24731900 0.32921000 0.28950700 1
I I14 1 0.24817900 0.66841200 0.45138300 1
I I15 1 0.22285200 0.00032900 0.11617200 1
|
# generated using pymatgen
data_InI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32269700
_cell_length_b 6.65067300
_cell_length_c 12.91039665
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.58680928
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InI3
_chemical_formula_sum 'In4 I12'
_cell_volume 844.90882447
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79878800 0.99951300 0.95095900 1.0
In In1 1 0.20121200 0.00048700 0.04904100 1.0
In In2 1 0.79878800 0.50048700 0.45095900 1.0
In In3 1 0.20121200 0.49951300 0.54904100 1.0
I I4 1 0.32921000 0.24731900 0.71049300 1.0
I I5 1 0.99967100 0.72285200 0.61617200 1.0
I I6 1 0.66841200 0.24817900 0.54861700 1.0
I I7 1 0.67079000 0.74731900 0.78950700 1.0
I I8 1 0.32921000 0.25268100 0.21049300 1.0
I I9 1 0.00032900 0.27714800 0.38382800 1.0
I I10 1 0.33158800 0.74817900 0.95138300 1.0
I I11 1 0.00032900 0.22285200 0.88382800 1.0
I I12 1 0.66841200 0.25182100 0.04861700 1.0
I I13 1 0.67079000 0.75268100 0.28950700 1.0
I I14 1 0.33158800 0.75182100 0.45138300 1.0
I I15 1 0.99967100 0.77714800 0.11617200 1.0
|
[
[
6.647434122248999,
7.8602470734128085,
9.785832190954373
],
[
0.00323887775099998,
1.979969696760013,
0.005557041642040101
],
[
3.328575377750999,
7.8602470734128085,
3.330633865954375
],
[
3.322097622249,
1.979969696760013,
6.46075536664204
],
[
1.6448377956869988,
3.2394977629085946,
8.145938015165017
],
[
4.807452279395999,
9.836979338855434,
4.837043660660543
],
[
1.650557374467,
6.577318971784756,
4.998081093051486
],
[
4.970174295687,
6.600719007264227,
8.100649542431398
],
[
1.6804987043129986,
3.2394977629085946,
1.6907396901650162
],
[
1.8432207206040006,
0.0032374313173870917,
4.954345571935873
],
[
4.975893874466999,
3.2628977983880656,
11.24850646454493
],
[
1.4821157793960005,
0.0032374313173870917,
11.409543896935872
],
[
1.6747791255329993,
6.577318971784756,
-1.4571172319485146
],
[
5.005835204313,
6.600719007264227,
1.6454512174314002
],
[
5.000115625533,
3.2628977983880656,
4.793308139544929
],
[
5.168557220603999,
9.836979338855434,
-1.618154664339458
]
] |
[
[
6.650673,
0,
4.0723627008128627e-16
],
[
-6.025394985254126e-16,
9.840216770172821,
-3.119007417403584
],
[
0,
0,
12.91039665
]
] |
[
49,
49,
49,
49,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.782886
| 2.3375
| 0
| 14
| 14
|
[
"In",
"I"
] |
mp-1209314
|
mp-1209314
|
Rb3TmV2O8
|
# generated using pymatgen
data_Rb3TmV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03389941
_cell_length_b 6.03389941
_cell_length_c 7.88732600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999351
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3TmV2O8
_chemical_formula_sum 'Rb3 Tm1 V2 O8'
_cell_volume 248.68900402
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.30686200 1
Rb Rb1 1 0.33333300 0.66666700 0.69313800 1
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1
Tm Tm3 1 0.00000000 0.00000000 0.50000000 1
V V4 1 0.66666700 0.33333300 0.74380100 1
V V5 1 0.33333300 0.66666700 0.25619900 1
O O6 1 0.66666700 0.33333300 0.95734900 1
O O7 1 0.33333300 0.66666700 0.04265100 1
O O8 1 0.82585000 0.65169900 0.66684600 1
O O9 1 0.17415000 0.34830100 0.33315400 1
O O10 1 0.82585000 0.17415000 0.66684600 1
O O11 1 0.17415000 0.82585000 0.33315400 1
O O12 1 0.34830100 0.17415000 0.66684600 1
O O13 1 0.65169900 0.82585000 0.33315400 1
|
# generated using pymatgen
data_Rb3TmV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03389941
_cell_length_b 6.03389941
_cell_length_c 7.88732600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3TmV2O8
_chemical_formula_sum 'Rb3 Tm1 V2 O8'
_cell_volume 248.68898793
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.30686200 1.0
Rb Rb1 1 0.33333333 0.66666667 0.69313800 1.0
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm3 1 0.00000000 0.00000000 0.50000000 1.0
V V4 1 0.66666667 0.33333333 0.74380100 1.0
V V5 1 0.33333333 0.66666667 0.25619900 1.0
O O6 1 0.66666667 0.33333333 0.95734900 1.0
O O7 1 0.33333333 0.66666667 0.04265100 1.0
O O8 1 0.82584950 0.65169900 0.66684600 1.0
O O9 1 0.17415050 0.34830100 0.33315400 1.0
O O10 1 0.82584950 0.17415050 0.66684600 1.0
O O11 1 0.17415050 0.82584950 0.33315400 1.0
O O12 1 0.34830100 0.17415050 0.66684600 1.0
O O13 1 0.65169900 0.82584950 0.33315400 1.0
|
[
[
-7.526942039660617e-17,
3.483673334714775,
5.467005368988001
],
[
3.016950000951647,
1.7418366673573868,
2.420320631012001
],
[
0,
0,
0
],
[
0,
0,
3.943663
],
[
-7.526942039660617e-17,
3.483673334714775,
2.0207250338740006
],
[
3.016950000951647,
1.7418366673573868,
5.866600966126001
],
[
-7.526942039660617e-17,
3.483673334714775,
0.33640234122600077
],
[
3.016950000951647,
1.7418366673573868,
7.550923658774001
],
[
-1.440741456004458,
4.315482209701293,
2.627694206204
],
[
4.457691456956103,
0.9100277923708692,
5.259631793796002
],
[
4.873163561055626e-16,
1.8200451337217343,
2.627694206204
],
[
3.0169500009516463,
3.405464868350428,
5.259631793796002
],
[
1.4407414560044571,
4.315482209701293,
2.627694206204001
],
[
1.5762085449471892,
0.9100277923708687,
5.259631793796001
]
] |
[
[
6.033900001903292,
0,
1.709264758265066e-15
],
[
-3.0169500009516463,
5.225510002072162,
3.6946977994168016e-16
],
[
0,
0,
7.887326
]
] |
[
37,
37,
37,
69,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.729613
| 3.3826
| 0
| 164
| 164
|
[
"O",
"Rb",
"Tm",
"V"
] |
mp-861604
|
mp-861604
|
Ca2TlPb
|
# generated using pymatgen
data_Ca2TlPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55721018
_cell_length_b 5.55721018
_cell_length_c 5.55721018
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2TlPb
_chemical_formula_sum 'Ca2 Tl1 Pb1'
_cell_volume 121.35438371
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Pb Pb3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ca2TlPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85908201
_cell_length_b 7.85908201
_cell_length_c 7.85908201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2TlPb
_chemical_formula_sum 'Ca8 Tl4 Pb4'
_cell_volume 485.41753587
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb12 1 0.00000000 0.50000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.6042283966831643,
1.1343607778666884,
2.7786050899999992
],
[
4.812685190049493,
3.4030823336000644,
8.33581527
],
[
0,
0,
0
],
[
3.2084567933663277,
2.268721555733377,
5.557210179999999
]
] |
[
[
4.812685190049493,
0,
2.7786050900000006
],
[
1.604228396683164,
4.537443111466752,
2.77860509
],
[
0,
0,
5.557210179999999
]
] |
[
20,
20,
81,
82
] |
[
1,
1,
1
] | -0.497386
| 0
| 0
| 225
| 225
|
[
"Ca",
"Pb",
"Tl"
] |
mp-972626
|
mp-972626
|
SmGaAu2
|
# generated using pymatgen
data_SmGaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92790211
_cell_length_b 4.92790211
_cell_length_c 4.92790211
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGaAu2
_chemical_formula_sum 'Sm1 Ga1 Au2'
_cell_volume 84.61964893
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_SmGaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96910600
_cell_length_b 6.96910600
_cell_length_c 6.96910600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGaAu2
_chemical_formula_sum 'Sm4 Ga4 Au8'
_cell_volume 338.47859545
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.8451256097486235,
2.011807611980763,
4.927902109999998
],
[
1.422562804874312,
1.005903805990381,
2.463951054999999
],
[
4.267688414622936,
3.0177114179711446,
7.391853164999999
]
] |
[
[
4.2676884146229375,
0,
2.4639510549999994
],
[
1.422562804874311,
4.023615223961526,
2.463951055
],
[
0,
0,
4.927902109999999
]
] |
[
62,
31,
79,
79
] |
[
1,
1,
1
] | -0.634731
| 0
| 0.0271
| 225
| 225
|
[
"Sm",
"Ga",
"Au"
] |
mp-1226751
|
mp-1226751
|
CeCoGe2Ru
|
# generated using pymatgen
data_CeCoGe2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89288264
_cell_length_b 5.89288264
_cell_length_c 5.89288264
_cell_angle_alpha 138.82736949
_cell_angle_beta 138.82736949
_cell_angle_gamma 59.63817731
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCoGe2Ru
_chemical_formula_sum 'Ce1 Co1 Ge2 Ru1'
_cell_volume 87.80215806
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Ge Ge2 1 0.62967300 0.62967300 0.00000000 1
Ge Ge3 1 0.37032700 0.37032700 0.00000000 1
Ru Ru4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_CeCoGe2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14408800
_cell_length_b 4.14408800
_cell_length_c 10.22532799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCoGe2Ru
_chemical_formula_sum 'Ce2 Co2 Ge4 Ru2'
_cell_volume 175.60431581
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.75000000 1.0
Co Co3 1 0.00000000 0.50000000 0.25000000 1.0
Ge Ge4 1 0.50000000 0.50000000 0.87032700 1.0
Ge Ge5 1 0.00000000 0.00000000 0.62967300 1.0
Ge Ge6 1 0.00000000 0.00000000 0.37032700 1.0
Ge Ge7 1 0.50000000 0.50000000 0.12967300 1.0
Ru Ru8 1 0.00000000 0.50000000 0.75000000 1.0
Ru Ru9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.772769836693021,
0.9601652647877741,
1.4893051122455851
],
[
2.09816922829838,
2.4183605710988485,
-0.3067431137689332
],
[
1.2339876663094242,
1.4223004880522483,
3.285353337892164
],
[
0.5593870579147822,
2.8804957943633225,
1.4893051118776452
]
] |
[
[
3.8794612260821406,
0,
-1.4571362075704453
],
[
-0.5473043314743377,
3.840661059151097,
-1.4571362083063248
],
[
0,
0,
5.892882640000001
]
] |
[
58,
27,
32,
32,
44
] |
[
1,
1,
1
] | -0.604744
| 0
| 0.010516
| 119
| 119
|
[
"Ce",
"Co",
"Ge",
"Ru"
] |
mp-754145
|
mp-754145
|
TbLuO3
|
# generated using pymatgen
data_TbLuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61601800
_cell_length_b 5.88403800
_cell_length_c 8.26636500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbLuO3
_chemical_formula_sum 'Tb4 Lu4 O12'
_cell_volume 273.16090158
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01709600 0.94510000 0.75000000 1
Tb Tb1 1 0.48290400 0.44510000 0.75000000 1
Tb Tb2 1 0.51709600 0.55490000 0.25000000 1
Tb Tb3 1 0.98290400 0.05490000 0.25000000 1
Lu Lu4 1 0.00000000 0.50000000 0.00000000 1
Lu Lu5 1 0.00000000 0.50000000 0.50000000 1
Lu Lu6 1 0.50000000 0.00000000 0.00000000 1
Lu Lu7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.14033900 0.43150400 0.25000000 1
O O9 1 0.18486800 0.18780900 0.57362800 1
O O10 1 0.18486800 0.18780900 0.92637200 1
O O11 1 0.31513200 0.68780900 0.92637200 1
O O12 1 0.31513200 0.68780900 0.57362800 1
O O13 1 0.35966100 0.93150400 0.25000000 1
O O14 1 0.64033900 0.06849600 0.75000000 1
O O15 1 0.68486800 0.31219100 0.07362800 1
O O16 1 0.68486800 0.31219100 0.42637200 1
O O17 1 0.81513200 0.81219100 0.07362800 1
O O18 1 0.81513200 0.81219100 0.42637200 1
O O19 1 0.85966100 0.56849600 0.75000000 1
|
# generated using pymatgen
data_TbLuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61601800
_cell_length_b 5.88403800
_cell_length_c 8.26636500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbLuO3
_chemical_formula_sum 'Tb4 Lu4 O12'
_cell_volume 273.16090158
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01709600 0.94510000 0.75000000 1.0
Tb Tb1 1 0.48290400 0.44510000 0.75000000 1.0
Tb Tb2 1 0.51709600 0.55490000 0.25000000 1.0
Tb Tb3 1 0.98290400 0.05490000 0.25000000 1.0
Lu Lu4 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.14033900 0.43150400 0.25000000 1.0
O O9 1 0.18486800 0.18780900 0.57362800 1.0
O O10 1 0.18486800 0.18780900 0.92637200 1.0
O O11 1 0.31513200 0.68780900 0.92637200 1.0
O O12 1 0.31513200 0.68780900 0.57362800 1.0
O O13 1 0.35966100 0.93150400 0.25000000 1.0
O O14 1 0.64033900 0.06849600 0.75000000 1.0
O O15 1 0.68486800 0.31219100 0.07362800 1.0
O O16 1 0.68486800 0.31219100 0.42637200 1.0
O O17 1 0.81513200 0.81219100 0.07362800 1.0
O O18 1 0.81513200 0.81219100 0.42637200 1.0
O O19 1 0.85966100 0.56849600 0.75000000 1.0
|
[
[
0.09601144372799966,
5.561004313800001,
6.19977375
],
[
2.7119975562720002,
2.6189853138,
6.19977375
],
[
2.904020443728,
3.2650526861999998,
2.0665912500000005
],
[
5.520006556272,
0.3230336862,
2.0665912500000005
],
[
-1.8014670756903485e-16,
2.942019,
1.8014670756903485e-16
],
[
-1.8014670756903485e-16,
2.942019,
4.1331825
],
[
2.808009,
0,
1.7194096169134802e-16
],
[
2.808009,
0,
4.1331825
],
[
0.7881463501019998,
2.538985933152,
2.06659125
],
[
1.038222015624,
1.105075292742,
4.741818422220001
],
[
1.038222015624,
1.105075292742,
7.65772907778
],
[
1.7697869843760001,
4.047094292742,
7.657729077780001
],
[
1.7697869843760001,
4.047094292742,
4.741818422220001
],
[
2.0198626498979997,
5.4810049331520005,
2.0665912500000005
],
[
3.5961553501020003,
0.40303306684800005,
6.19977375
],
[
3.8462310156240003,
1.8369437072580002,
0.6086359222200004
],
[
3.8462310156240003,
1.8369437072580002,
3.5245465777800002
],
[
4.577795984376,
4.7789627072580005,
0.6086359222200006
],
[
4.577795984376,
4.7789627072580005,
3.5245465777800007
],
[
4.827871649898,
3.3450520668480004,
6.199773750000001
]
] |
[
[
5.616018,
0,
3.4388192338269604e-16
],
[
-3.602934151380697e-16,
5.884038,
3.602934151380697e-16
],
[
0,
0,
8.266365
]
] |
[
65,
65,
65,
65,
71,
71,
71,
71,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.987567
| 4.6812
| 0.066262
| 62
| 62
|
[
"Lu",
"O",
"Tb"
] |
mp-1221395
|
mp-1221395
|
Na(NbS2)2
|
# generated using pymatgen
data_Na(NbS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40984218
_cell_length_b 3.40984218
_cell_length_c 14.32019000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000345
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(NbS2)2
_chemical_formula_sum 'Na1 Nb2 S4'
_cell_volume 144.19425372
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.00060800 1
Nb Nb1 1 0.00000000 0.00000000 0.25165900 1
Nb Nb2 1 0.33333300 0.66666700 0.74822400 1
S S3 1 0.66666700 0.33333300 0.14119700 1
S S4 1 0.66666700 0.33333300 0.85866800 1
S S5 1 0.66666700 0.33333300 0.64188900 1
S S6 1 0.66666700 0.33333300 0.35795400 1
|
# generated using pymatgen
data_Na(NbS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40984218
_cell_length_b 3.40984218
_cell_length_c 14.32019000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(NbS2)2
_chemical_formula_sum 'Na1 Nb2 S4'
_cell_volume 144.19425892
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.00060800 1.0
Nb Nb1 1 0.00000000 0.00000000 0.25165900 1.0
Nb Nb2 1 0.33333333 0.66666667 0.74822400 1.0
S S3 1 0.66666667 0.33333333 0.14119700 1.0
S S4 1 0.66666667 0.33333333 0.85866800 1.0
S S5 1 0.66666667 0.33333333 0.64188900 1.0
S S6 1 0.66666667 0.33333333 0.35795400 1.0
|
[
[
1.704921001093938,
0.9843366673685493,
14.31148332448
],
[
0,
0,
10.716385304789998
],
[
1.704921001093938,
0.9843366673685493,
3.6054801574400006
],
[
2.4388483816962147e-16,
1.9686733347370993,
12.29822213257
],
[
2.4388483816962147e-16,
1.9686733347370993,
2.023901093079999
],
[
2.4388483816962147e-16,
1.9686733347370993,
5.128217561089999
],
[
2.4388483816962147e-16,
1.9686733347370993,
9.19422070874
]
] |
[
[
3.4098420021878746,
0,
9.659296249114635e-16
],
[
-1.704921001093937,
2.9530100021056485,
2.0879261556673169e-16
],
[
0,
0,
14.32019
]
] |
[
11,
41,
41,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.413707
| 0
| 0.041698
| 156
| 156
|
[
"Na",
"Nb",
"S"
] |
mp-30820
|
mp-30820
|
Li2AlRh
|
# generated using pymatgen
data_Li2AlRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24896222
_cell_length_b 4.24896222
_cell_length_c 4.24896222
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AlRh
_chemical_formula_sum 'Li2 Al1 Rh1'
_cell_volume 54.24173983
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_Li2AlRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00894000
_cell_length_b 6.00894000
_cell_length_c 6.00894000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AlRh
_chemical_formula_sum 'Li8 Al4 Rh4'
_cell_volume 216.96695907
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.25000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.75000000 0.75000000 0.75000000 1.0
Li Li3 1 0.00000000 0.50000000 0.00000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.50000000 0.00000000 0.00000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.50000000 0.50000000 0.50000000 1.0
Al Al8 1 0.00000000 0.00000000 0.00000000 1.0
Al Al9 1 0.00000000 0.50000000 0.50000000 1.0
Al Al10 1 0.50000000 0.00000000 0.50000000 1.0
Al Al11 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh12 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh13 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.25000000 0.25000000 1.0
|
[
[
3.679709222240325,
2.601947343840811,
6.37344333
],
[
2.4531394814935505,
1.7346315625605406,
4.24896222
],
[
0,
0,
0
],
[
1.226569740746775,
0.8673157812802711,
2.1244811100000005
]
] |
[
[
3.679709222240325,
0,
2.1244811099999996
],
[
1.2265697407467744,
3.4692631251210813,
2.1244811099999996
],
[
0,
0,
4.24896222
]
] |
[
3,
3,
13,
45
] |
[
1,
1,
1
] | -0.490767
| 0
| 0.053719
| 216
| 216
|
[
"Li",
"Al",
"Rh"
] |
mp-997034
|
mp-997034
|
BaCuO2
|
# generated using pymatgen
data_BaCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56241291
_cell_length_b 8.56241291
_cell_length_c 4.09571100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.84104224
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCuO2
_chemical_formula_sum 'Ba2 Cu2 O4'
_cell_volume 137.06451442
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66362300 0.33637700 0.25000000 1
Ba Ba1 1 0.33637700 0.66362300 0.75000000 1
Cu Cu2 1 0.93842600 0.06157400 0.25000000 1
Cu Cu3 1 0.06157400 0.93842600 0.75000000 1
O O4 1 0.17569400 0.82430600 0.75000000 1
O O5 1 0.05181400 0.94818600 0.25000000 1
O O6 1 0.82430600 0.17569400 0.25000000 1
O O7 1 0.94818600 0.05181400 0.75000000 1
|
# generated using pymatgen
data_BaCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02080600
_cell_length_b 16.64610400
_cell_length_c 4.09571100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCuO2
_chemical_formula_sum 'Ba4 Cu4 O8'
_cell_volume 274.12902893
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83637700 0.25000000 1.0
Ba Ba1 1 0.00000000 0.66362300 0.75000000 1.0
Ba Ba2 1 0.00000000 0.33637700 0.25000000 1.0
Ba Ba3 1 0.50000000 0.16362300 0.75000000 1.0
Cu Cu4 1 0.50000000 0.56157400 0.25000000 1.0
Cu Cu5 1 0.00000000 0.93842600 0.75000000 1.0
Cu Cu6 1 0.00000000 0.06157400 0.25000000 1.0
Cu Cu7 1 0.50000000 0.43842600 0.75000000 1.0
O O8 1 0.00000000 0.82430600 0.75000000 1.0
O O9 1 0.00000000 0.94818600 0.25000000 1.0
O O10 1 0.50000000 0.67569400 0.25000000 1.0
O O11 1 0.50000000 0.55181400 0.75000000 1.0
O O12 1 0.50000000 0.32430600 0.75000000 1.0
O O13 1 0.50000000 0.44818600 0.25000000 1.0
O O14 1 0.00000000 0.17569400 0.25000000 1.0
O O15 1 0.00000000 0.05181400 0.75000000 1.0
|
[
[
2.5937074514858676,
1.02392775,
2.175514754734022
],
[
1.3146975487716097,
3.0717832499999997,
5.442837113964159
],
[
3.667748870771623,
1.02392775,
6.622037458214618
],
[
0.2406561294858544,
3.0717832499999997,
0.9963144104835623
],
[
0.6866833081152375,
3.0717832499999997,
2.8428632870285986
],
[
0.20251009668334075,
1.02392775,
0.8383901462434681
],
[
3.2217216921422396,
1.02392775,
4.775488581669582
],
[
3.7058949035741358,
3.0717832499999997,
6.779961722454711
]
] |
[
[
3.9084050002574773,
0,
-0.9440610413018212
],
[
6.586405625629746e-16,
4.095711,
2.507899683191302e-16
],
[
0,
0,
8.56241291
]
] |
[
56,
56,
29,
29,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.991966
| 0
| 0
| 63
| 63
|
[
"Ba",
"Cu",
"O"
] |
mp-1224448
|
mp-1224448
|
GeTe4Pb3
|
# generated using pymatgen
data_GeTe4Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56376300
_cell_length_b 4.56376300
_cell_length_c 12.91662400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeTe4Pb3
_chemical_formula_sum 'Ge1 Te4 Pb3'
_cell_volume 269.02657564
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.00000000 0.00000000 1
Te Te1 1 0.00000000 0.00000000 0.23734000 1
Te Te2 1 0.50000000 0.50000000 0.00000000 1
Te Te3 1 0.00000000 0.00000000 0.76266000 1
Te Te4 1 0.50000000 0.50000000 0.50000000 1
Pb Pb5 1 0.50000000 0.50000000 0.75304600 1
Pb Pb6 1 0.00000000 0.00000000 0.50000000 1
Pb Pb7 1 0.50000000 0.50000000 0.24695400 1
|
# generated using pymatgen
data_GeTe4Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56376300
_cell_length_b 4.56376300
_cell_length_c 12.91662400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeTe4Pb3
_chemical_formula_sum 'Ge1 Te4 Pb3'
_cell_volume 269.02657564
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.00000000 0.00000000 1.0
Te Te1 1 0.00000000 0.00000000 0.23734000 1.0
Te Te2 1 0.50000000 0.50000000 0.00000000 1.0
Te Te3 1 0.00000000 0.00000000 0.76266000 1.0
Te Te4 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb5 1 0.50000000 0.50000000 0.75304600 1.0
Pb Pb6 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb7 1 0.50000000 0.50000000 0.24695400 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.06563154016
],
[
2.2818815,
2.2818815,
2.794498875008561e-16
],
[
0,
0,
9.85099245984
],
[
2.2818815,
2.2818815,
6.458312
],
[
2.2818815,
2.2818815,
9.726812036704
],
[
0,
0,
6.458312
],
[
2.2818815,
2.2818815,
3.1898119632960005
]
] |
[
[
4.563763,
0,
2.794498875008561e-16
],
[
-2.794498875008561e-16,
4.563763,
2.794498875008561e-16
],
[
0,
0,
12.916624
]
] |
[
32,
52,
52,
52,
52,
82,
82,
82
] |
[
1,
1,
1
] | -0.496362
| 1.1756
| 0.042003
| 123
| 123
|
[
"Ge",
"Pb",
"Te"
] |
mp-11820
|
mp-11820
|
BaNa2
|
# generated using pymatgen
data_BaNa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31183984
_cell_length_b 7.31183984
_cell_length_c 11.85739500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999852
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNa2
_chemical_formula_sum 'Ba4 Na8'
_cell_volume 549.00116401
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.43862800 1
Ba Ba1 1 0.66666700 0.33333300 0.93862800 1
Ba Ba2 1 0.66666700 0.33333300 0.56137200 1
Ba Ba3 1 0.33333300 0.66666700 0.06137200 1
Na Na4 1 0.16908300 0.33816700 0.75000000 1
Na Na5 1 0.83091700 0.16908300 0.25000000 1
Na Na6 1 0.33816700 0.16908300 0.25000000 1
Na Na7 1 0.66183300 0.83091700 0.75000000 1
Na Na8 1 0.00000000 0.00000000 0.00000000 1
Na Na9 1 0.00000000 0.00000000 0.50000000 1
Na Na10 1 0.83091700 0.66183300 0.25000000 1
Na Na11 1 0.16908300 0.83091700 0.75000000 1
|
# generated using pymatgen
data_BaNa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31183984
_cell_length_b 7.31183984
_cell_length_c 11.85739500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNa2
_chemical_formula_sum 'Ba4 Na8'
_cell_volume 549.00115632
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.43862800 1.0
Ba Ba1 1 0.66666667 0.33333333 0.93862800 1.0
Ba Ba2 1 0.66666667 0.33333333 0.56137200 1.0
Ba Ba3 1 0.33333333 0.66666667 0.06137200 1.0
Na Na4 1 0.16908350 0.33816700 0.75000000 1.0
Na Na5 1 0.83091650 0.16908350 0.25000000 1.0
Na Na6 1 0.33816700 0.16908350 0.25000000 1.0
Na Na7 1 0.66183300 0.83091650 0.75000000 1.0
Na Na8 1 0.00000000 0.00000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.83091650 0.66183300 0.25000000 1.0
Na Na11 1 0.16908350 0.83091650 0.75000000 1.0
|
[
[
3.65592000178363,
2.110746334208448,
6.656409545940002
],
[
7.656157188389576e-16,
4.2214926684168965,
0.7277120459400008
],
[
7.656157188389576e-16,
4.2214926684168965,
5.200985454060001
],
[
3.65592000178363,
2.110746334208448,
11.129682954060002
],
[
5.4573745826625135,
1.0706802995199034,
2.964348750000002
],
[
3.8813672040575034e-16,
2.141347934561802,
8.893046250000001
],
[
1.8014545808788833,
5.2615587031054405,
8.893046250000001
],
[
1.8544654209047464,
1.0706802995199036,
2.964348750000001
],
[
0,
0,
0
],
[
0,
0,
5.9286975
],
[
-1.8014545808788838,
5.2615587031054405,
8.893046250000001
],
[
3.65592000178363,
4.190891068063541,
2.9643487500000023
]
] |
[
[
7.3118400035672595,
0,
2.0712756976794426e-15
],
[
-3.655920001783629,
6.332239002625344,
4.477210627967048e-16
],
[
0,
0,
11.857395
]
] |
[
56,
56,
56,
56,
11,
11,
11,
11,
11,
11,
11,
11
] |
[
1,
1,
1
] | -0.010782
| 0
| 0.003218
| 194
| 194
|
[
"Ba",
"Na"
] |
mp-672254
|
mp-672254
|
CaPdPb
|
# generated using pymatgen
data_CaPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03831749
_cell_length_b 8.03831749
_cell_length_c 3.86695000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999578
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPdPb
_chemical_formula_sum 'Ca3 Pd3 Pb3'
_cell_volume 216.38617877
_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
Ca Ca0 1 0.39903100 0.39903100 0.50000000 1
Ca Ca1 1 0.00000000 0.60096900 0.50000000 1
Ca Ca2 1 0.60096900 0.00000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.50000000 1
Pd Pd4 1 0.66666700 0.33333300 0.00000000 1
Pd Pd5 1 0.33333300 0.66666700 0.00000000 1
Pb Pb6 1 0.27043000 0.00000000 0.00000000 1
Pb Pb7 1 0.72957000 0.72957000 0.00000000 1
Pb Pb8 1 0.00000000 0.27043000 0.00000000 1
|
# generated using pymatgen
data_CaPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03831749
_cell_length_b 8.03831749
_cell_length_c 3.86695000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPdPb
_chemical_formula_sum 'Ca3 Pd3 Pb3'
_cell_volume 216.38616971
_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
Ca Ca0 1 0.39903100 0.39903100 0.50000000 1.0
Ca Ca1 1 0.00000000 0.60096900 0.50000000 1.0
Ca Ca2 1 0.60096900 0.00000000 0.50000000 1.0
Pd Pd3 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd4 1 0.66666667 0.33333333 0.00000000 1.0
Pd Pd5 1 0.33333333 0.66666667 0.00000000 1.0
Pb Pb6 1 0.27043000 0.00000000 0.00000000 1.0
Pb Pb7 1 0.72957000 0.72957000 0.00000000 1.0
Pb Pb8 1 0.00000000 0.27043000 0.00000000 1.0
|
[
[
1.9334750000000012,
4.183578052063671,
5.622927370043471
],
[
1.9334750000000027,
6.961387446047419,
0.8116203659214907
],
[
1.9334750000000012,
2.7778093939837483,
1.6037687285823978
],
[
1.933475,
0,
1.1839119849907145e-16
],
[
3.866950000000001,
2.3204624820158077,
4.019158574091227
],
[
1.7768100051360112e-15,
4.640924964031613,
-3.4181754671039093e-7
],
[
3.866950000000002,
5.0788194390128165,
2.932257271519908
],
[
3.866950000000001,
1.8825680070346025,
6.951416251933073
],
[
2.665215007704017e-15,
6.96138744604742,
-1.8453570589056207
]
] |
[
[
3.86695,
0,
2.367823969981429e-16
],
[
2.665215007704017e-15,
6.96138744604742,
-4.019159257726321
],
[
0,
0,
8.03831749
]
] |
[
20,
20,
20,
46,
46,
46,
82,
82,
82
] |
[
1,
1,
1
] | -0.622545
| 0
| 0
| 189
| 189
|
[
"Ca",
"Pd",
"Pb"
] |
mp-27714
|
mp-27714
|
H3OF
|
# generated using pymatgen
data_H3OF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18265400
_cell_length_b 6.28316100
_cell_length_c 6.43374500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H3OF
_chemical_formula_sum 'H12 O4 F4'
_cell_volume 169.08067467
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.75000000 0.54507500 0.20414100 1
H H1 1 0.25000000 0.45492500 0.79585900 1
H H2 1 0.75000000 0.95492500 0.70414100 1
H H3 1 0.25000000 0.04507500 0.29585900 1
H H4 1 0.45475900 0.23970800 0.88200100 1
H H5 1 0.95475900 0.76029200 0.11799900 1
H H6 1 0.04524100 0.26029200 0.38200100 1
H H7 1 0.54524100 0.73970800 0.61799900 1
H H8 1 0.45475900 0.26029200 0.38200100 1
H H9 1 0.95475900 0.73970800 0.61799900 1
H H10 1 0.04524100 0.23970800 0.88200100 1
H H11 1 0.54524100 0.76029200 0.11799900 1
O O12 1 0.25000000 0.16941100 0.40249800 1
O O13 1 0.75000000 0.83058900 0.59750200 1
O O14 1 0.25000000 0.33058900 0.90249800 1
O O15 1 0.75000000 0.66941100 0.09750200 1
F F16 1 0.75000000 0.37404600 0.35165200 1
F F17 1 0.25000000 0.62595400 0.64834800 1
F F18 1 0.75000000 0.12595400 0.85165200 1
F F19 1 0.25000000 0.87404600 0.14834800 1
|
# generated using pymatgen
data_H3OF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18265400
_cell_length_b 6.28316100
_cell_length_c 6.43374500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H3OF
_chemical_formula_sum 'H12 O4 F4'
_cell_volume 169.08067467
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.75000000 0.54507500 0.20414100 1.0
H H1 1 0.25000000 0.45492500 0.79585900 1.0
H H2 1 0.75000000 0.95492500 0.70414100 1.0
H H3 1 0.25000000 0.04507500 0.29585900 1.0
H H4 1 0.45475900 0.23970800 0.88200100 1.0
H H5 1 0.95475900 0.76029200 0.11799900 1.0
H H6 1 0.04524100 0.26029200 0.38200100 1.0
H H7 1 0.54524100 0.73970800 0.61799900 1.0
H H8 1 0.45475900 0.26029200 0.38200100 1.0
H H9 1 0.95475900 0.73970800 0.61799900 1.0
H H10 1 0.04524100 0.23970800 0.88200100 1.0
H H11 1 0.54524100 0.76029200 0.11799900 1.0
O O12 1 0.25000000 0.16941100 0.40249800 1.0
O O13 1 0.75000000 0.83058900 0.59750200 1.0
O O14 1 0.25000000 0.33058900 0.90249800 1.0
O O15 1 0.75000000 0.66941100 0.09750200 1.0
F F16 1 0.75000000 0.37404600 0.35165200 1.0
F F17 1 0.25000000 0.62595400 0.64834800 1.0
F F18 1 0.75000000 0.12595400 0.85165200 1.0
F F19 1 0.25000000 0.87404600 0.14834800 1.0
|
[
[
3.1369905000000005,
3.4247939820749997,
1.3133911380450003
],
[
1.0456634999999999,
2.858367017925,
5.120353861955
],
[
3.1369905,
5.999947517925,
4.5302636380450005
],
[
1.0456635,
0.28321348207499997,
1.903481361955
],
[
1.9020995503860003,
1.506123956988,
5.674569523745
],
[
3.993426550386,
4.777037043011999,
0.7591754762550006
],
[
0.18922744961399993,
1.635456543012,
2.457697023745
],
[
2.280554449614,
4.647704456988,
3.9760479762550003
],
[
1.9020995503860003,
1.635456543012,
2.457697023745
],
[
3.993426550386,
4.647704456988,
3.9760479762550003
],
[
0.18922744961399995,
1.506123956988,
5.674569523745
],
[
2.280554449614,
4.777037043011999,
0.7591754762550005
],
[
1.0456635,
1.064436588171,
2.58956949501
],
[
3.1369905,
5.218724411829,
3.8441755049900004
],
[
1.0456634999999999,
2.0771439118290003,
5.80644199501
],
[
3.1369905,
4.2060170881709995,
0.6273030049900005
],
[
3.1369905000000005,
2.350191239406,
2.2624392967400007
],
[
1.0456634999999999,
3.9329697605939997,
4.171305703260001
],
[
3.1369905000000005,
0.791389260594,
5.47931179674
],
[
1.0456634999999996,
5.4917717394059995,
0.9544332032600005
]
] |
[
[
4.182654,
0,
2.561136916520437e-16
],
[
-3.8473265035887413e-16,
6.283161,
3.8473265035887413e-16
],
[
0,
0,
6.433745
]
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.538309
| 7.0664
| 0
| 62
| 62
|
[
"F",
"H",
"O"
] |
mp-1206319
|
mp-1206319
|
RbCoBr3
|
# generated using pymatgen
data_RbCoBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49246473
_cell_length_b 7.49246473
_cell_length_c 6.21832700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000642
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCoBr3
_chemical_formula_sum 'Rb2 Co2 Br6'
_cell_volume 302.31073837
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.33333300 0.66666700 0.75000000 1
Rb Rb1 1 0.66666700 0.33333300 0.25000000 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.00000000 0.00000000 0.50000000 1
Br Br4 1 0.16009500 0.32019100 0.25000000 1
Br Br5 1 0.83990500 0.67980900 0.75000000 1
Br Br6 1 0.67980900 0.83990500 0.25000000 1
Br Br7 1 0.32019100 0.16009500 0.75000000 1
Br Br8 1 0.16009500 0.83990500 0.25000000 1
Br Br9 1 0.83990500 0.16009500 0.75000000 1
|
# generated using pymatgen
data_RbCoBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49246473
_cell_length_b 7.49246473
_cell_length_c 6.21832700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCoBr3
_chemical_formula_sum 'Rb2 Co2 Br6'
_cell_volume 302.31075819
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.33333333 0.66666667 0.75000000 1.0
Rb Rb1 1 0.66666667 0.33333333 0.25000000 1.0
Co Co2 1 0.00000000 0.00000000 0.00000000 1.0
Co Co3 1 0.00000000 0.00000000 0.50000000 1.0
Br Br4 1 0.16009550 0.32019100 0.25000000 1.0
Br Br5 1 0.83990450 0.67980900 0.75000000 1.0
Br Br6 1 0.67980900 0.83990450 0.25000000 1.0
Br Br7 1 0.32019100 0.16009550 0.75000000 1.0
Br Br8 1 0.16009550 0.83990450 0.25000000 1.0
Br Br9 1 0.83990450 0.16009550 0.75000000 1.0
|
[
[
1.5545817500000016,
4.325776248915346,
4.847038384086609e-7
],
[
4.663745250000001,
2.162888124457673,
3.74623260735192
],
[
0,
0,
0
],
[
3.1091635,
0,
1.903813564150391e-16
],
[
4.663745250000002,
5.449861650517866,
-1.9469650504534786
],
[
1.5545817500000005,
1.0388027228551533,
5.693198142509237
],
[
4.663745250000001,
2.077611934374681,
0.000003979029075114582
],
[
1.5545817500000019,
4.411052438998339,
3.7462291130266827
],
[
4.663745250000002,
5.449861650517866,
1.9469737642337415
],
[
1.5545817500000005,
1.0388027228551526,
1.7992593278220161
]
] |
[
[
6.218327,
0,
3.807627128300782e-16
],
[
2.4842297317738387e-15,
6.488664373373019,
-3.746231637944242
],
[
0,
0,
7.49246473
]
] |
[
37,
37,
27,
27,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.233262
| 0
| 0.016215
| 194
| 194
|
[
"Br",
"Co",
"Rb"
] |
mp-771777
|
mp-771777
|
Li4Mn3O8
|
# generated using pymatgen
data_Li4Mn3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07721717
_cell_length_b 6.07721717
_cell_length_c 6.07721757
_cell_angle_alpha 56.46020757
_cell_angle_beta 56.46020757
_cell_angle_gamma 56.46020210
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mn3O8
_chemical_formula_sum 'Li4 Mn3 O8'
_cell_volume 145.72066510
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Li Li1 1 0.35796500 0.35796500 0.35796500 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Li Li3 1 0.64203500 0.64203500 0.64203500 1
Mn Mn4 1 0.50000000 0.00000000 0.00000000 1
Mn Mn5 1 0.00000000 0.00000000 0.50000000 1
Mn Mn6 1 0.00000000 0.50000000 0.00000000 1
O O7 1 0.23297800 0.23297800 0.23297800 1
O O8 1 0.21922900 0.74411900 0.74411900 1
O O9 1 0.74411900 0.74411900 0.21922900 1
O O10 1 0.74411900 0.21922900 0.74411900 1
O O11 1 0.76702200 0.76702200 0.76702200 1
O O12 1 0.78077100 0.25588100 0.25588100 1
O O13 1 0.25588100 0.25588100 0.78077100 1
O O14 1 0.25588100 0.78077100 0.25588100 1
|
# generated using pymatgen
data_Li4Mn3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74921435
_cell_length_b 5.74921435
_cell_length_c 15.27195896
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mn3O8
_chemical_formula_sum 'Li12 Mn9 O24'
_cell_volume 437.16197739
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.66666667 0.33333333 0.69129833 1.0
Li Li2 1 0.66666667 0.33333333 0.83333333 1.0
Li Li3 1 0.66666667 0.33333333 0.97536833 1.0
Li Li4 1 0.66666667 0.33333333 0.33333333 1.0
Li Li5 1 0.33333333 0.66666667 0.02463167 1.0
Li Li6 1 0.33333333 0.66666667 0.16666667 1.0
Li Li7 1 0.33333333 0.66666667 0.30870167 1.0
Li Li8 1 0.33333333 0.66666667 0.66666667 1.0
Li Li9 1 0.00000000 0.00000000 0.35796500 1.0
Li Li10 1 1.00000000 1.00000000 0.50000000 1.0
Li Li11 1 0.00000000 0.00000000 0.64203500 1.0
Mn Mn12 1 0.66666667 0.83333333 0.83333333 1.0
Mn Mn13 1 0.16666667 0.33333333 0.83333333 1.0
Mn Mn14 1 0.16666667 0.83333333 0.83333333 1.0
Mn Mn15 1 0.33333333 0.16666667 0.16666667 1.0
Mn Mn16 1 0.83333333 0.66666667 0.16666667 1.0
Mn Mn17 1 0.83333333 0.16666667 0.16666667 1.0
Mn Mn18 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn19 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn20 1 0.50000000 0.50000000 0.50000000 1.0
O O21 1 0.33333333 0.66666667 0.89964467 1.0
O O22 1 0.31674000 0.15837000 0.90248900 1.0
O O23 1 0.84163000 0.68326000 0.90248900 1.0
O O24 1 0.84163000 0.15837000 0.90248900 1.0
O O25 1 0.00000000 0.00000000 0.76702200 1.0
O O26 1 0.01659333 0.50829667 0.76417767 1.0
O O27 1 0.49170333 0.98340667 0.76417767 1.0
O O28 1 0.49170333 0.50829667 0.76417767 1.0
O O29 1 0.00000000 0.00000000 0.23297800 1.0
O O30 1 0.98340667 0.49170333 0.23582233 1.0
O O31 1 0.50829667 0.01659333 0.23582233 1.0
O O32 1 0.50829667 0.49170333 0.23582233 1.0
O O33 1 0.66666667 0.33333333 0.10035533 1.0
O O34 1 0.68326000 0.84163000 0.09751100 1.0
O O35 1 0.15837000 0.31674000 0.09751100 1.0
O O36 1 0.15837000 0.84163000 0.09751100 1.0
O O37 1 0.66666667 0.33333333 0.56631133 1.0
O O38 1 0.65007333 0.82503667 0.56915567 1.0
O O39 1 0.17496333 0.34992667 0.56915567 1.0
O O40 1 0.17496333 0.82503667 0.56915567 1.0
O O41 1 0.33333333 0.66666667 0.43368867 1.0
O O42 1 0.34992667 0.17496333 0.43084433 1.0
O O43 1 0.82503667 0.65007333 0.43084433 1.0
O O44 1 0.82503667 0.17496333 0.43084433 1.0
|
[
[
0,
0,
0
],
[
2.458525830528317,
1.6945148099014848,
7.575083064021084
],
[
3.434031023323952,
2.3668721940713264,
5.758066673838622
],
[
4.409536216119586,
3.0392295782411685,
3.9410502836561565
],
[
0.9013437916019882,
2.3668721940713264,
4.3983377294193104
],
[
0,
0,
3.038608785
],
[
4.335374814925941,
4.733744388142654,
7.117795618257932
],
[
1.6001073595039352,
1.102858300060699,
3.0967913049813087
],
[
4.164442776541656,
1.0377740484681255,
4.397571005701718
],
[
5.110655462089592,
3.5224691403603234,
5.8249872569742225
],
[
2.4518910599725086,
3.5224691403603234,
4.397571005701717
],
[
5.267954687143969,
3.6308860880819545,
8.419342042695932
],
[
2.703619270106248,
3.695970339674527,
7.118562341975523
],
[
1.7574065845583124,
1.2112752477823303,
5.691146090703019
],
[
4.416170986675396,
1.2112752477823305,
7.118562341975524
]
] |
[
[
5.065374463443928,
0,
2.719457888838621
],
[
1.8026875832039766,
4.733744388142654,
2.719457888838621
],
[
0,
0,
6.07721757
]
] |
[
3,
3,
3,
3,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.082677
| 1.0202
| 0.038543
| 166
| 166
|
[
"Li",
"Mn",
"O"
] |
mp-1039119
|
mp-1039119
|
MgAl3
|
# generated using pymatgen
data_MgAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81844819
_cell_length_b 5.81844819
_cell_length_c 4.88193900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000218
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAl3
_chemical_formula_sum 'Mg2 Al6'
_cell_volume 143.13218927
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.66666700 0.33333300 0.25000000 1
Mg Mg1 1 0.33333300 0.66666700 0.75000000 1
Al Al2 1 0.16193000 0.32386000 0.25000000 1
Al Al3 1 0.67614000 0.83807000 0.25000000 1
Al Al4 1 0.16193000 0.83807000 0.25000000 1
Al Al5 1 0.32386000 0.16193000 0.75000000 1
Al Al6 1 0.83807000 0.16193000 0.75000000 1
Al Al7 1 0.83807000 0.67614000 0.75000000 1
|
# generated using pymatgen
data_MgAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81844819
_cell_length_b 5.81844819
_cell_length_c 4.88193900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAl3
_chemical_formula_sum 'Mg2 Al6'
_cell_volume 143.13219233
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.66666667 0.33333333 0.25000000 1.0
Mg Mg1 1 0.33333333 0.66666667 0.75000000 1.0
Al Al2 1 0.16193000 0.32386000 0.25000000 1.0
Al Al3 1 0.67614000 0.83807000 0.25000000 1.0
Al Al4 1 0.16193000 0.83807000 0.25000000 1.0
Al Al5 1 0.32386000 0.16193000 0.75000000 1.0
Al Al6 1 0.83807000 0.16193000 0.75000000 1.0
Al Al7 1 0.83807000 0.67614000 0.75000000 1.0
|
[
[
3.6614542500000007,
1.6796412774843033,
2.9092241589072914
],
[
1.2204847500000013,
3.3592825549686056,
1.2781458246674345e-7
],
[
3.661454250000002,
4.222970896263809,
-1.4959519612135999
],
[
3.6614542500000007,
1.6319058723781987,
6.209104715988726e-8
],
[
3.661454250000002,
4.222970896263809,
1.495952282566301
],
[
1.2204847500000013,
3.4070179600747097,
2.9092242246308277
],
[
1.2204847500000002,
0.8159529361890996,
1.4132720041555737
],
[
1.2204847500000002,
0.8159529361891001,
4.405176247935473
]
] |
[
[
4.881939,
0,
2.9893254849913153e-16
],
[
1.929186606120623e-15,
5.038923832452909,
-2.909223903278127
],
[
0,
0,
5.81844819
]
] |
[
12,
12,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | 0.017864
| 0
| 0.03433
| 194
| 194
|
[
"Mg",
"Al"
] |
mp-11121
|
mp-11121
|
CsTbCdSe3
|
# generated using pymatgen
data_CsTbCdSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47331189
_cell_length_b 8.47331189
_cell_length_c 11.23763900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.45998401
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTbCdSe3
_chemical_formula_sum 'Cs2 Tb2 Cd2 Se6'
_cell_volume 397.79191998
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74442200 0.25557800 0.25000000 1
Cs Cs1 1 0.25557800 0.74442200 0.75000000 1
Tb Tb2 1 0.00000000 0.00000000 0.50000000 1
Tb Tb3 1 0.00000000 0.00000000 0.00000000 1
Cd Cd4 1 0.53895500 0.46104500 0.75000000 1
Cd Cd5 1 0.46104500 0.53895500 0.25000000 1
Se Se6 1 0.06064100 0.93935900 0.25000000 1
Se Se7 1 0.93935900 0.06064100 0.75000000 1
Se Se8 1 0.61694600 0.38305400 0.54596400 1
Se Se9 1 0.61694600 0.38305400 0.95403600 1
Se Se10 1 0.38305400 0.61694600 0.04596400 1
Se Se11 1 0.38305400 0.61694600 0.45403600 1
|
# generated using pymatgen
data_CsTbCdSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32036600
_cell_length_b 16.38665601
_cell_length_c 11.23763900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTbCdSe3
_chemical_formula_sum 'Cs4 Tb4 Cd4 Se12'
_cell_volume 795.58384071
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25557800 0.75000000 1.0
Cs Cs1 1 0.50000000 0.24442200 0.25000000 1.0
Cs Cs2 1 0.50000000 0.75557800 0.75000000 1.0
Cs Cs3 1 0.00000000 0.74442200 0.25000000 1.0
Tb Tb4 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb5 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb6 1 0.50000000 0.50000000 0.50000000 1.0
Tb Tb7 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd8 1 0.00000000 0.46104500 0.25000000 1.0
Cd Cd9 1 0.50000000 0.03895500 0.75000000 1.0
Cd Cd10 1 0.50000000 0.96104500 0.25000000 1.0
Cd Cd11 1 0.00000000 0.53895500 0.75000000 1.0
Se Se12 1 0.50000000 0.43935900 0.75000000 1.0
Se Se13 1 0.00000000 0.06064100 0.25000000 1.0
Se Se14 1 0.00000000 0.38305400 0.45403600 1.0
Se Se15 1 0.00000000 0.38305400 0.04596400 1.0
Se Se16 1 0.50000000 0.11694600 0.95403600 1.0
Se Se17 1 0.50000000 0.11694600 0.54596400 1.0
Se Se18 1 0.00000000 0.93935900 0.75000000 1.0
Se Se19 1 0.50000000 0.56064100 0.25000000 1.0
Se Se20 1 0.50000000 0.88305400 0.45403600 1.0
Se Se21 1 0.50000000 0.88305400 0.04596400 1.0
Se Se22 1 0.00000000 0.61694600 0.95403600 1.0
Se Se23 1 0.00000000 0.61694600 0.54596400 1.0
|
[
[
-9.735978067410049e-17,
4.188068769422271,
8.428229250000001
],
[
2.1601830008968794,
4.005259234987872,
2.80940975
],
[
0,
0,
5.6188195
],
[
0,
0,
0
],
[
4.3257832089961197e-16,
7.554985819586551,
2.80940975
],
[
2.1601830008968803,
0.6383421848235941,
8.428229250000001
],
[
2.16018300089688,
7.199624797379274,
8.428229250000001
],
[
-2.2748319570891125e-16,
0.9937032070308711,
2.8094097499999986
],
[
7.685266887297727e-17,
6.276974130802647,
5.102292661004
],
[
7.685266887297727e-17,
6.276974130802647,
0.5165268389959997
],
[
2.16018300089688,
1.9163538736074976,
10.721112161004001
],
[
2.16018300089688,
1.9163538736074976,
6.135346338996
]
] |
[
[
4.32036600179376,
0,
1.2238600817619213e-15
],
[
-2.16018300089688,
8.193328004410144,
5.188407142132855e-16
],
[
0,
0,
11.237639
]
] |
[
55,
55,
65,
65,
48,
48,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.593607
| 2.0651
| 0
| 63
| 63
|
[
"Cd",
"Cs",
"Se",
"Tb"
] |
mp-754165
|
mp-754165
|
ScGaO3
|
# generated using pymatgen
data_ScGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32558021
_cell_length_b 3.32558021
_cell_length_c 11.86469000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000409
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGaO3
_chemical_formula_sum 'Sc2 Ga2 O6'
_cell_volume 113.63755013
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1
Ga Ga2 1 0.33333300 0.66666700 0.25000000 1
Ga Ga3 1 0.66666700 0.33333300 0.75000000 1
O O4 1 0.33333300 0.66666700 0.08355500 1
O O5 1 0.00000000 0.00000000 0.25000000 1
O O6 1 0.33333300 0.66666700 0.41644500 1
O O7 1 0.00000000 0.00000000 0.75000000 1
O O8 1 0.66666700 0.33333300 0.58355500 1
O O9 1 0.66666700 0.33333300 0.91644500 1
|
# generated using pymatgen
data_ScGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32558021
_cell_length_b 3.32558021
_cell_length_c 11.86469000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGaO3
_chemical_formula_sum 'Sc2 Ga2 O6'
_cell_volume 113.63755510
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga2 1 0.33333333 0.66666667 0.25000000 1.0
Ga Ga3 1 0.66666667 0.33333333 0.75000000 1.0
O O4 1 0.33333333 0.66666667 0.08355500 1.0
O O5 1 0.00000000 0.00000000 0.25000000 1.0
O O6 1 0.33333333 0.66666667 0.41644500 1.0
O O7 1 0.00000000 0.00000000 0.75000000 1.0
O O8 1 0.66666667 0.33333333 0.58355500 1.0
O O9 1 0.66666667 0.33333333 0.91644500 1.0
|
[
[
0,
0,
0
],
[
0,
0,
5.932345
],
[
1.6627900022057687,
0.9600123345103544,
8.8985175
],
[
-4.905631472934683e-17,
1.920024669020709,
2.9661725000000003
],
[
1.6627900022057687,
0.9600123345103544,
10.87333582705
],
[
0,
0,
8.8985175
],
[
1.6627900022057687,
0.9600123345103544,
6.923699172950001
],
[
0,
0,
2.9661725
],
[
-4.905631472934683e-17,
1.920024669020709,
4.940990827049999
],
[
-4.905631472934683e-17,
1.920024669020709,
0.991354172950001
]
] |
[
[
3.3255800044115364,
0,
9.420601436116949e-16
],
[
-1.6627900022057684,
2.880037003531063,
2.0363305797421413e-16
],
[
0,
0,
11.86469
]
] |
[
21,
21,
31,
31,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.101253
| 2.7057
| 0.017611
| 194
| 194
|
[
"Sc",
"Ga",
"O"
] |
mp-1206884
|
mp-1206884
|
KN2
|
# generated using pymatgen
data_KN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16381900
_cell_length_b 4.45195062
_cell_length_c 4.45195062
_cell_angle_alpha 70.84967340
_cell_angle_beta 62.11879018
_cell_angle_gamma 62.11879018
_symmetry_Int_Tables_number 1
_chemical_formula_structural KN2
_chemical_formula_sum 'K1 N2'
_cell_volume 63.84413199
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
N N1 1 0.50000000 0.38494300 0.61505700 1
N N2 1 0.50000000 0.61505700 0.38494300 1
|
# generated using pymatgen
data_KN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16381900
_cell_length_b 5.16100800
_cell_length_c 5.94189000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KN2
_chemical_formula_sum 'K2 N4'
_cell_volume 127.68826390
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
K K1 1 0.50000000 0.50000000 0.50000000 1.0
N N2 1 0.50000000 0.38494300 0.00000000 1.0
N N3 1 0.50000000 0.61505700 0.00000000 1.0
N N4 1 0.00000000 0.88494300 0.50000000 1.0
N N5 1 0.00000000 0.11505700 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.4494736547033553,
1.4999015117195527,
4.273978440909955
],
[
2.8136660685915014,
2.3965234439740244,
3.5855928492018205
]
] |
[
[
3.680478894800519,
0,
1.9471681410933546
],
[
1.582660828494338,
3.8964249556935773,
1.460452529018422
],
[
0,
0,
4.45195062
]
] |
[
19,
7,
7
] |
[
1,
1,
1
] | -0.330864
| 0
| 0.040549
| 71
| 71
|
[
"K",
"N"
] |
mp-1185341
|
mp-1185341
|
LiEu2Cd
|
# generated using pymatgen
data_LiEu2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64116638
_cell_length_b 5.64116638
_cell_length_c 5.64116638
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiEu2Cd
_chemical_formula_sum 'Li1 Eu2 Cd1'
_cell_volume 126.93802258
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 0.25000000 0.25000000 0.25000000 1
Eu Eu2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiEu2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97781400
_cell_length_b 7.97781400
_cell_length_c 7.97781400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiEu2Cd
_chemical_formula_sum 'Li4 Eu8 Cd4'
_cell_volume 507.75209075
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Eu Eu4 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu5 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu6 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu7 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu8 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu9 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu10 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu11 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd12 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd13 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd14 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.885393392054699,
3.454494796285829,
8.46174957
],
[
1.6284644640182337,
1.1514982654286112,
2.8205831900000025
],
[
3.2569289280364657,
2.3029965308572207,
5.641166380000001
]
] |
[
[
4.8853933920546995,
0,
2.8205831900000002
],
[
1.6284644640182322,
4.605993061714437,
2.8205831900000002
],
[
0,
0,
5.64116638
]
] |
[
3,
63,
63,
48
] |
[
1,
1,
1
] | -0.149992
| 0
| 0.022103
| 225
| 225
|
[
"Cd",
"Eu",
"Li"
] |
mp-1216137
|
mp-1216137
|
Y2Co17C
|
# generated using pymatgen
data_Y2Co17C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33219161
_cell_length_b 6.27876128
_cell_length_c 6.33219161
_cell_angle_alpha 83.43587556
_cell_angle_beta 83.44971913
_cell_angle_gamma 83.43587556
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Co17C
_chemical_formula_sum 'Y2 Co17 C1'
_cell_volume 247.16264503
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66005400 0.64569300 0.66005400 1
Y Y1 1 0.33994600 0.35430700 0.33994600 1
Co Co2 1 0.90434600 0.90211500 0.90434600 1
Co Co3 1 0.09565400 0.09788500 0.09565400 1
Co Co4 1 0.34581200 0.85326900 0.34581200 1
Co Co5 1 0.85765700 0.34955200 0.34494000 1
Co Co6 1 0.34494000 0.34955200 0.85765700 1
Co Co7 1 0.65418800 0.14673100 0.65418800 1
Co Co8 1 0.14234300 0.65044800 0.65506000 1
Co Co9 1 0.65506000 0.65044800 0.14234300 1
Co Co10 1 0.71824800 0.00000000 0.28175200 1
Co Co11 1 0.99887800 0.28708600 0.71450200 1
Co Co12 1 0.28549800 0.71291400 0.00112200 1
Co Co13 1 0.00112200 0.71291400 0.28549800 1
Co Co14 1 0.71450200 0.28708600 0.99887800 1
Co Co15 1 0.28175200 0.00000000 0.71824800 1
Co Co16 1 0.00000000 0.50000000 0.00000000 1
Co Co17 1 0.50000000 0.00000000 0.00000000 1
Co Co18 1 0.00000000 0.00000000 0.50000000 1
C C19 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Y2Co17C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.45205584
_cell_length_b 8.42883400
_cell_length_c 6.27876128
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.81042758
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Co17C
_chemical_formula_sum 'Y4 Co34 C2'
_cell_volume 494.32529059
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83994600 0.50000000 0.64569300 1.0
Y Y1 1 0.16005400 0.50000000 0.35430700 1.0
Y Y2 1 0.33994600 0.00000000 0.64569300 1.0
Y Y3 1 0.66005400 0.00000000 0.35430700 1.0
Co Co4 1 0.59565400 0.50000000 0.90211500 1.0
Co Co5 1 0.40434600 0.50000000 0.09788500 1.0
Co Co6 1 0.15418800 0.50000000 0.85326900 1.0
Co Co7 1 0.89870150 0.75635850 0.34955200 1.0
Co Co8 1 0.89870150 0.24364150 0.34955200 1.0
Co Co9 1 0.84581200 0.50000000 0.14673100 1.0
Co Co10 1 0.10129850 0.24364150 0.65044800 1.0
Co Co11 1 0.10129850 0.75635850 0.65044800 1.0
Co Co12 1 0.00000000 0.71824800 0.00000000 1.0
Co Co13 1 0.64331000 0.64218800 0.28708600 1.0
Co Co14 1 0.35669000 0.64218800 0.71291400 1.0
Co Co15 1 0.35669000 0.35781200 0.71291400 1.0
Co Co16 1 0.64331000 0.35781200 0.28708600 1.0
Co Co17 1 0.00000000 0.28175200 0.00000000 1.0
Co Co18 1 0.00000000 0.00000000 0.50000000 1.0
Co Co19 1 0.75000000 0.25000000 0.00000000 1.0
Co Co20 1 0.25000000 0.25000000 0.00000000 1.0
Co Co21 1 0.09565400 0.00000000 0.90211500 1.0
Co Co22 1 0.90434600 0.00000000 0.09788500 1.0
Co Co23 1 0.65418800 0.00000000 0.85326900 1.0
Co Co24 1 0.39870150 0.25635850 0.34955200 1.0
Co Co25 1 0.39870150 0.74364150 0.34955200 1.0
Co Co26 1 0.34581200 0.00000000 0.14673100 1.0
Co Co27 1 0.60129850 0.74364150 0.65044800 1.0
Co Co28 1 0.60129850 0.25635850 0.65044800 1.0
Co Co29 1 0.50000000 0.21824800 0.00000000 1.0
Co Co30 1 0.14331000 0.14218800 0.28708600 1.0
Co Co31 1 0.85669000 0.14218800 0.71291400 1.0
Co Co32 1 0.85669000 0.85781200 0.71291400 1.0
Co Co33 1 0.14331000 0.85781200 0.28708600 1.0
Co Co34 1 0.50000000 0.78175200 0.00000000 1.0
Co Co35 1 0.50000000 0.50000000 0.50000000 1.0
Co Co36 1 0.25000000 0.75000000 0.00000000 1.0
Co Co37 1 0.75000000 0.75000000 0.00000000 1.0
C C38 1 0.00000000 0.50000000 0.00000000 1.0
C C39 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
2.42946835630671,
2.127262695277967,
2.6524681036107216
],
[
4.453654748215057,
4.1303861527095584,
5.119826288231421
],
[
0.67231434549711,
0.598569142905399,
0.7450523645570829
],
[
6.2108087590246575,
5.659079705082127,
7.02724202728506
],
[
1.3375421953966398,
4.093678784567263,
4.720310697485935
],
[
4.149120699684883,
0.8907325099690877,
4.717650119253787
],
[
4.480090804568453,
4.099135454362709,
1.8413865814033972
],
[
5.5455809091251265,
2.163970063420262,
3.0519836943562066
],
[
2.7340024048368843,
5.366916338018438,
3.0546442725883565
],
[
2.4030322999533147,
2.1585133936248173,
5.930907810438746
],
[
0.1818771154285024,
1.7631050782181807,
4.75160621042007
],
[
4.447597427278507,
0.007021082007441731,
2.3203378237480714
],
[
2.251954712078521,
4.471102617184784,
7.047262204224223
],
[
2.4355256772432607,
6.250627765980084,
5.451956568094071
],
[
4.6311683924432465,
1.7865462308027429,
0.7250321876179199
],
[
0.46364488771079193,
4.494543769769344,
2.3029307633068585
],
[
3.7643225538305303,
6.257648847987526,
7.413415682784536
],
[
0.3227610015696472,
3.128824423993763,
0.3611726818634646
],
[
0,
0,
3.166095805
],
[
0.3227610015696472,
3.128824423993763,
3.5272684868634645
]
] |
[
[
6.237601101382472,
0,
0.7177574181152143
],
[
0.6455220031392944,
6.257648847987526,
0.7223453637269291
],
[
0,
0,
6.33219161
]
] |
[
39,
39,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
6
] |
[
1,
1,
1
] | -0.069611
| 0
| 0.031261
| 12
| 12
|
[
"C",
"Co",
"Y"
] |
mp-1215503
|
mp-1215503
|
ZnSnAs2
|
# generated using pymatgen
data_ZnSnAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27257114
_cell_length_b 7.27257114
_cell_length_c 7.27257119
_cell_angle_alpha 33.64292982
_cell_angle_beta 33.64292982
_cell_angle_gamma 33.64293939
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSnAs2
_chemical_formula_sum 'Zn1 Sn1 As2'
_cell_volume 105.17486268
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63488700 0.63488700 0.63488700 1
Sn Sn1 1 0.11695400 0.11695400 0.11695400 1
As As2 1 0.99038000 0.99038000 0.99038000 1
As As3 1 0.50778000 0.50778000 0.50778000 1
|
# generated using pymatgen
data_ZnSnAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20922543
_cell_length_b 4.20922543
_cell_length_c 20.56355732
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSnAs2
_chemical_formula_sum 'Zn3 Sn3 As6'
_cell_volume 315.52461726
_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
Zn Zn0 1 0.33333333 0.66666667 0.30155367 1.0
Zn Zn1 1 0.00000000 0.00000000 0.63488700 1.0
Zn Zn2 1 0.66666667 0.33333333 0.96822033 1.0
Sn Sn3 1 0.00000000 0.00000000 0.11695400 1.0
Sn Sn4 1 0.66666667 0.33333333 0.45028733 1.0
Sn Sn5 1 0.33333333 0.66666667 0.78362067 1.0
As As6 1 0.66666667 0.33333333 0.32371333 1.0
As As7 1 0.33333333 0.66666667 0.17444667 1.0
As As8 1 0.33333333 0.66666667 0.65704667 1.0
As As9 1 0.00000000 0.00000000 0.50778000 1.0
As As10 1 0.00000000 0.00000000 0.99038000 1.0
As As11 1 0.66666667 0.33333333 0.84111333 1.0
|
[
[
3.7201462543707207,
2.278822687314208,
2.2400833053008506
],
[
0.6852967300223084,
0.4197871882274263,
5.005827849811329
],
[
5.803171977696307,
3.5548064664455974,
2.6226687724209885
],
[
2.975357607014106,
1.8225929719216312,
4.70360696196382
]
] |
[
[
4.029116947343346,
0,
1.2181093963315037
],
[
1.83042381246229,
3.589335877587994,
1.2181093963315035
],
[
0,
0,
7.27257119
]
] |
[
30,
50,
33,
33
] |
[
1,
1,
1
] | -0.154018
| 0
| 0.038199
| 160
| 160
|
[
"As",
"Sn",
"Zn"
] |
mp-11329
|
mp-11329
|
P2W
|
# generated using pymatgen
data_P2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55047631
_cell_length_b 4.55047631
_cell_length_c 7.54112814
_cell_angle_alpha 62.67054082
_cell_angle_beta 62.67054082
_cell_angle_gamma 40.95047147
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2W
_chemical_formula_sum 'P4 W2'
_cell_volume 89.21135323
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86209700 0.86209700 0.02424800 1
P P1 1 0.13790300 0.13790300 0.97575200 1
P P2 1 0.60052400 0.60052400 0.60052900 1
P P3 1 0.39947600 0.39947600 0.39947100 1
W W4 1 0.15804400 0.15804400 0.29275300 1
W W5 1 0.84195600 0.84195600 0.70724700 1
|
# generated using pymatgen
data_P2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52598599
_cell_length_b 3.18353600
_cell_length_c 7.54112814
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.34499371
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2W
_chemical_formula_sum 'P8 W4'
_cell_volume 178.42270613
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86209700 0.00000000 0.97575200 1.0
P P1 1 0.13790300 0.00000000 0.02424800 1.0
P P2 1 0.60052400 0.00000000 0.39947100 1.0
P P3 1 0.39947600 0.00000000 0.60052900 1.0
P P4 1 0.36209700 0.50000000 0.97575200 1.0
P P5 1 0.63790300 0.50000000 0.02424800 1.0
P P6 1 0.10052400 0.50000000 0.39947100 1.0
P P7 1 0.89947600 0.50000000 0.60052900 1.0
W W8 1 0.65804400 0.50000000 0.70724700 1.0
W W9 1 0.34195600 0.50000000 0.29275300 1.0
W W10 1 0.15804400 0.00000000 0.70724700 1.0
W W11 1 0.84195600 0.00000000 0.29275300 1.0
|
[
[
3.0356013810211575,
1.0684181598402627,
0.9917809321892155
],
[
1.5205530011677437,
3.1787859037962067,
7.271698826054053
],
[
2.148447052129341,
0.8427429719189392,
4.6690604294726015
],
[
2.4077073300595604,
3.40446109171753,
3.594419328770667
],
[
1.0607486319032902,
1.661332094327978,
2.3903840277809874
],
[
3.4954057502856113,
2.5858719693084917,
5.873095730462281
]
] |
[
[
3.0947479144599805,
0,
0.7466168974021048
],
[
1.4614064677289207,
4.247204063636469,
0.7296460962556719
],
[
0,
0,
6.787216764585493
]
] |
[
15,
15,
15,
15,
74,
74
] |
[
1,
1,
1
] | -0.362678
| 0
| 0.014421
| 12
| 12
|
[
"P",
"W"
] |
mp-11269
|
mp-11269
|
BaSn3Pd
|
# generated using pymatgen
data_BaSn3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68174249
_cell_length_b 6.68174249
_cell_length_c 6.68174249
_cell_angle_alpha 136.35458104
_cell_angle_beta 136.35458104
_cell_angle_gamma 63.43262122
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSn3Pd
_chemical_formula_sum 'Ba1 Sn3 Pd1'
_cell_volume 140.26676433
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00026500 0.00026500 0.00000000 1
Sn Sn1 1 0.25003200 0.75003200 0.50000000 1
Sn Sn2 1 0.41253900 0.41253900 0.00000000 1
Sn Sn3 1 0.75003200 0.25003200 0.50000000 1
Pd Pd4 1 0.64913300 0.64913300 0.00000000 1
|
# generated using pymatgen
data_BaSn3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96768600
_cell_length_b 4.96768600
_cell_length_c 11.36780200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSn3Pd
_chemical_formula_sum 'Ba2 Sn6 Pd2'
_cell_volume 280.53352886
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00026500 1.0
Ba Ba1 1 0.50000000 0.50000000 0.50026500 1.0
Sn Sn2 1 0.00000000 0.50000000 0.25003200 1.0
Sn Sn3 1 0.00000000 0.00000000 0.41253900 1.0
Sn Sn4 1 0.50000000 0.00000000 0.25003200 1.0
Sn Sn5 1 0.50000000 0.00000000 0.75003200 1.0
Sn Sn6 1 0.50000000 0.50000000 0.91253900 1.0
Sn Sn7 1 0.00000000 0.50000000 0.75003200 1.0
Pd Pd8 1 0.50000000 0.50000000 0.14913300 1.0
Pd Pd9 1 0.00000000 0.00000000 0.64913300 1.0
|
[
[
0.00102614128892823,
0.0012062862896333754,
0.0025625901091306364
],
[
0.5984501354832144,
3.414163465608678,
1.4945138776575047
],
[
1.5974464195968419,
1.877887319392691,
3.989314569926958
],
[
3.274028966293094,
1.1381515983758952,
1.4945138772391784
],
[
2.513593106814523,
2.954868822824837,
-0.40452813033850094
]
] |
[
[
4.611694470297105,
0,
-1.8466668128133517
],
[
-0.7394631913226521,
4.552023734465568,
-1.8466668119767
],
[
0,
0,
6.68174249
]
] |
[
56,
50,
50,
50,
46
] |
[
1,
1,
1
] | -0.646896
| 0
| 0
| 107
| 107
|
[
"Ba",
"Sn",
"Pd"
] |
mp-12955
|
mp-12955
|
HoAgSe2
|
# generated using pymatgen
data_HoAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26458600
_cell_length_b 6.82360700
_cell_length_c 13.78351300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAgSe2
_chemical_formula_sum 'Ho4 Ag4 Se8'
_cell_volume 401.09828319
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72049600 0.29356400 0.37262300 1
Ho Ho1 1 0.22049600 0.20643600 0.62737700 1
Ho Ho2 1 0.27950400 0.79356400 0.12737700 1
Ho Ho3 1 0.77950400 0.70643600 0.87262300 1
Ag Ag4 1 0.00738600 0.70681500 0.62715000 1
Ag Ag5 1 0.99261400 0.20681500 0.87285000 1
Ag Ag6 1 0.50738600 0.79318500 0.37285000 1
Ag Ag7 1 0.49261400 0.29318500 0.12715000 1
Se Se8 1 0.22827700 0.48956500 0.47330900 1
Se Se9 1 0.72827700 0.01043500 0.52669100 1
Se Se10 1 0.77172300 0.98956500 0.02669100 1
Se Se11 1 0.27172300 0.51043500 0.97330900 1
Se Se12 1 0.22280500 0.08837000 0.27434200 1
Se Se13 1 0.27719500 0.91163000 0.77434200 1
Se Se14 1 0.77719500 0.58837000 0.22565800 1
Se Se15 1 0.72280500 0.41163000 0.72565800 1
|
# generated using pymatgen
data_HoAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26458600
_cell_length_b 6.82360700
_cell_length_c 13.78351300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAgSe2
_chemical_formula_sum 'Ho4 Ag4 Se8'
_cell_volume 401.09828319
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72049600 0.29356400 0.37262300 1.0
Ho Ho1 1 0.22049600 0.20643600 0.62737700 1.0
Ho Ho2 1 0.27950400 0.79356400 0.12737700 1.0
Ho Ho3 1 0.77950400 0.70643600 0.87262300 1.0
Ag Ag4 1 0.00738600 0.70681500 0.62715000 1.0
Ag Ag5 1 0.99261400 0.20681500 0.87285000 1.0
Ag Ag6 1 0.50738600 0.79318500 0.37285000 1.0
Ag Ag7 1 0.49261400 0.29318500 0.12715000 1.0
Se Se8 1 0.22827700 0.48956500 0.47330900 1.0
Se Se9 1 0.72827700 0.01043500 0.52669100 1.0
Se Se10 1 0.77172300 0.98956500 0.02669100 1.0
Se Se11 1 0.27172300 0.51043500 0.97330900 1.0
Se Se12 1 0.22280500 0.08837000 0.27434200 1.0
Se Se13 1 0.27719500 0.91163000 0.77434200 1.0
Se Se14 1 0.77719500 0.58837000 0.22565800 1.0
Se Se15 1 0.72280500 0.41163000 0.72565800 1.0
|
[
[
3.0726171546560006,
2.003165365348,
5.136053964599
],
[
0.9403241546559999,
1.408638134652,
8.647459035400999
],
[
1.1919688453439998,
5.414968865348,
1.755702535401
],
[
3.3242618453439996,
4.820441634652,
12.027810464599
],
[
0.031498232195999704,
4.823027781705,
8.64433017795
],
[
4.233087767804,
1.411224281705,
12.03093932205
],
[
2.163791232196,
5.412382718295,
5.13918282205
],
[
2.100794767804,
2.000579218295,
1.7525736779500003
],
[
0.9735068983219999,
3.3405991609549996,
6.523860754517
],
[
3.105799898322,
0.071204339045,
7.259652245483
],
[
3.291079101678,
6.752402660955,
0.3678957454830006
],
[
1.158786101678,
3.483007839045,
13.415617254516999
],
[
0.9501710837300001,
0.6030021505900001,
3.7813965234459994
],
[
1.1821219162699999,
6.22060484941,
10.673153023446
],
[
3.3144149162699996,
4.01480565059,
3.110359976554
],
[
3.0824640837300006,
2.80880134941,
10.002116476554
]
] |
[
[
4.264586,
0,
2.6113057972943073e-16
],
[
-4.178254235594737e-16,
6.823607,
4.178254235594737e-16
],
[
0,
0,
13.783513
]
] |
[
67,
67,
67,
67,
47,
47,
47,
47,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.439221
| 1.6778
| 0
| 19
| 19
|
[
"Ag",
"Ho",
"Se"
] |
mp-1518111
|
mp-1518111
|
BaSrGdBiO6
|
# generated using pymatgen
data_BaSrGdBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16467271
_cell_length_b 6.16467271
_cell_length_c 6.16467271
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrGdBiO6
_chemical_formula_sum 'Ba1 Sr1 Gd1 Bi1 O6'
_cell_volume 165.65901549
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Gd Gd2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 -0.00000000 0.00000000 0.00000000 1
O O4 1 0.75698131 0.24301869 0.24301869 1
O O5 1 0.24301869 0.75698131 0.75698131 1
O O6 1 0.75698131 0.24301869 0.75698131 1
O O7 1 0.24301869 0.75698131 0.24301869 1
O O8 1 0.75698131 0.75698131 0.24301869 1
O O9 1 0.24301869 0.24301869 0.75698131 1
|
# generated using pymatgen
data_BaSrGdBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71816375
_cell_length_b 8.71816375
_cell_length_c 8.71816375
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrGdBiO6
_chemical_formula_sum 'Ba4 Sr4 Gd4 Bi4 O24'
_cell_volume 662.63606059
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr4 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr5 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.25000000 0.25000000 1.0
Gd Gd8 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd9 1 0.00000000 0.50000000 0.00000000 1.0
Gd Gd10 1 0.50000000 0.00000000 0.00000000 1.0
Gd Gd11 1 0.50000000 0.50000000 0.50000000 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
O O16 1 0.00000000 0.00000000 0.24301869 1.0
O O17 1 0.00000000 0.00000000 0.75698131 1.0
O O18 1 0.00000000 0.74301869 0.50000000 1.0
O O19 1 0.00000000 0.25698131 0.50000000 1.0
O O20 1 0.75698131 0.00000000 0.00000000 1.0
O O21 1 0.74301869 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.74301869 1.0
O O23 1 0.00000000 0.50000000 0.25698131 1.0
O O24 1 0.00000000 0.24301869 0.00000000 1.0
O O25 1 0.00000000 0.75698131 0.00000000 1.0
O O26 1 0.75698131 0.50000000 0.50000000 1.0
O O27 1 0.74301869 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.74301869 1.0
O O29 1 0.50000000 0.00000000 0.25698131 1.0
O O30 1 0.50000000 0.74301869 0.00000000 1.0
O O31 1 0.50000000 0.25698131 0.00000000 1.0
O O32 1 0.25698131 0.00000000 0.50000000 1.0
O O33 1 0.24301869 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.24301869 1.0
O O35 1 0.50000000 0.50000000 0.75698131 1.0
O O36 1 0.50000000 0.24301869 0.50000000 1.0
O O37 1 0.50000000 0.75698131 0.50000000 1.0
O O38 1 0.25698131 0.50000000 0.00000000 1.0
O O39 1 0.24301869 0.50000000 0.50000000 1.0
|
[
[
5.338763172876659,
3.7750756426900933,
9.247009064999999
],
[
1.7795877242922202,
1.2583585475633663,
3.0823363550000007
],
[
3.559175448584439,
2.5167170951267295,
6.16467271
],
[
0,
0,
0
],
[
2.644533879287372,
3.8102156071368527,
4.58046704126295
],
[
4.473817017881506,
1.223218583116606,
7.748878378737048
],
[
4.473817017881506,
1.2232185831166067,
4.580467041262949
],
[
2.644533879287372,
3.810215607136852,
7.748878378737049
],
[
5.388458587178572,
3.810215607136852,
6.164672709999999
],
[
1.7298923099903054,
1.223218583116606,
6.164672709999999
]
] |
[
[
5.33876317287666,
0,
3.082336354999999
],
[
1.7795877242922185,
5.033434190253458,
3.0823363550000002
],
[
0,
0,
6.164672709999999
]
] |
[
56,
38,
64,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.75183
| 1.6993
| 0.060379
| 216
| 216
|
[
"Ba",
"Bi",
"Gd",
"O",
"Sr"
] |
mp-1102692
|
mp-1102692
|
YbIn4Ni
|
# generated using pymatgen
data_YbIn4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45399160
_cell_length_b 7.40475525
_cell_length_c 8.51335445
_cell_angle_alpha 89.92590825
_cell_angle_beta 104.52853577
_cell_angle_gamma 89.94079883
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbIn4Ni
_chemical_formula_sum 'Yb2 In8 Ni2'
_cell_volume 271.79760306
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87686229 0.25320899 0.74560031 1
Yb Yb1 1 0.12588646 0.75259534 0.25493595 1
In In2 1 0.06977924 0.24866913 0.14056418 1
In In3 1 0.68314107 0.45466498 0.37162823 1
In In4 1 0.93064342 0.75166407 0.85863814 1
In In5 1 0.68476916 0.05059332 0.37313933 1
In In6 1 0.31398039 0.55035288 0.62600910 1
In In7 1 0.50165144 0.00197495 0.99866654 1
In In8 1 0.49955754 0.50328188 0.99978881 1
In In9 1 0.31370415 0.95489151 0.62671355 1
Ni Ni10 1 0.22538672 0.25294872 0.45585779 1
Ni Ni11 1 0.77089611 0.75197621 0.54311609 1
|
# generated using pymatgen
data_YbIn4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45399160
_cell_length_b 16.48325460
_cell_length_c 7.40475525
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbIn4Ni
_chemical_formula_sum 'Yb4 In16 Ni4'
_cell_volume 543.62956642
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.36984427 0.25000000 1.0
Yb Yb1 1 0.00000000 0.13015573 0.75000000 1.0
Yb Yb2 1 0.00000000 0.86984427 0.25000000 1.0
Yb Yb3 1 0.50000000 0.63015573 0.75000000 1.0
In In4 1 0.00000000 0.06732620 0.25000000 1.0
In In5 1 0.50000000 0.18285822 0.04823719 1.0
In In6 1 0.50000000 0.43267380 0.75000000 1.0
In In7 1 0.50000000 0.18285822 0.45176281 1.0
In In8 1 0.00000000 0.31714178 0.95176281 1.0
In In9 1 0.00000000 0.50000000 0.50000000 1.0
In In10 1 0.00000000 0.50000000 0.00000000 1.0
In In11 1 0.00000000 0.31714178 0.54823719 1.0
In In12 1 0.50000000 0.56732620 0.25000000 1.0
In In13 1 0.00000000 0.68285822 0.04823719 1.0
In In14 1 0.00000000 0.93267380 0.75000000 1.0
In In15 1 0.00000000 0.68285822 0.45176281 1.0
In In16 1 0.50000000 0.81714178 0.95176281 1.0
In In17 1 0.50000000 0.00000000 0.50000000 1.0
In In18 1 0.50000000 0.00000000 0.00000000 1.0
In In19 1 0.50000000 0.81714178 0.54823719 1.0
Ni Ni20 1 0.00000000 0.22497300 0.25000000 1.0
Ni Ni21 1 0.50000000 0.27502700 0.75000000 1.0
Ni Ni22 1 0.50000000 0.72497300 0.25000000 1.0
Ni Ni23 1 0.00000000 0.77502700 0.75000000 1.0
|
[
[
3.7832788329834606,
1.8749471863476543,
5.37023281300544
],
[
0.5505835732294628,
5.572774154627591,
2.0369088052139097
],
[
0.30344024347695253,
1.8413306953478192,
1.1210868077292273
],
[
2.9501292632722,
3.3666767715546455,
2.404857031985571
],
[
4.020336254532217,
5.565878340753724,
6.277245146650411
],
[
2.952952514432289,
0.374630470197707,
2.4120332795677206
],
[
1.3594625458122593,
4.075220962155918,
4.983885021336017
],
[
2.1629235570370073,
0.014623994770791116,
7.941506967325093
],
[
2.1591017433996775,
3.72667236201115,
7.958201067623135
],
[
1.3624727340644198,
7.070725055780062,
4.99406453437341
],
[
0.9743965317583668,
1.8730199542055779,
3.631467906467178
],
[
3.3315785040456203,
5.568189656851729,
3.7695888139998255
]
] |
[
[
4.311565510075457,
0,
-1.1173379189834756
],
[
0.010385201306148355,
7.404741776141733,
0.009575419455864405
],
[
0,
0,
8.51335445
]
] |
[
70,
70,
49,
49,
49,
49,
49,
49,
49,
49,
28,
28
] |
[
1,
1,
1
] | -0.316943
| 0
| 0
| 63
| 63
|
[
"In",
"Ni",
"Yb"
] |
mp-1184111
|
mp-1184111
|
Dy2MgCd
|
# generated using pymatgen
data_Dy2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33015819
_cell_length_b 5.33015819
_cell_length_c 5.33015819
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2MgCd
_chemical_formula_sum 'Dy2 Mg1 Cd1'
_cell_volume 107.07924413
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.75000000 0.75000000 1
Dy Dy1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Dy2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53798200
_cell_length_b 7.53798200
_cell_length_c 7.53798200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2MgCd
_chemical_formula_sum 'Dy8 Mg4 Cd4'
_cell_volume 428.31697684
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.25000000 0.25000000 1.0
Dy Dy1 1 0.75000000 0.25000000 0.75000000 1.0
Dy Dy2 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy3 1 0.75000000 0.75000000 0.25000000 1.0
Dy Dy4 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy5 1 0.25000000 0.25000000 0.25000000 1.0
Dy Dy6 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy7 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd12 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd13 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd14 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.5386841329098937,
1.0880139844847285,
2.665079095
],
[
4.616052398729682,
3.264041953454187,
7.995237284999998
],
[
0,
0,
0
],
[
3.0773682658197887,
2.1760279689694575,
5.330158189999999
]
] |
[
[
4.616052398729683,
0,
2.6650790949999994
],
[
1.5386841329098928,
4.352055937938916,
2.665079095
],
[
0,
0,
5.330158189999999
]
] |
[
66,
66,
12,
48
] |
[
1,
1,
1
] | -0.190697
| 0
| 0.008192
| 225
| 225
|
[
"Cd",
"Dy",
"Mg"
] |
mp-611517
|
mp-611517
|
Xe
|
# generated using pymatgen
data_Xe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71037485
_cell_length_b 4.71037485
_cell_length_c 4.71037485
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Xe
_chemical_formula_sum Xe1
_cell_volume 73.90118653
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Xe Xe0 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Xe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66147600
_cell_length_b 6.66147600
_cell_length_c 6.66147600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Xe
_chemical_formula_sum Xe4
_cell_volume 295.60474569
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Xe Xe0 1 0.00000000 0.00000000 0.00000000 1.0
Xe Xe1 1 0.00000000 0.50000000 0.50000000 1.0
Xe Xe2 1 0.50000000 0.00000000 0.50000000 1.0
Xe Xe3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
]
] |
[
[
4.079304281447315,
0,
2.3551874250000004
],
[
1.3597680938157717,
3.8460049599129507,
2.3551874250000004
],
[
0,
0,
4.71037485
]
] |
[
54
] |
[
1,
1,
1
] | 0.005781
| 6.3661
| 0.005781
| 225
| 225
|
[
"Xe"
] |
mp-1520081
|
mp-1520081
|
Sr2PrSbO6
|
# generated using pymatgen
data_Sr2PrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08206249
_cell_length_b 6.08206249
_cell_length_c 6.08206249
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2PrSbO6
_chemical_formula_sum 'Sr2 Pr1 Sb1 O6'
_cell_volume 159.08807837
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pr Pr2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73207153 0.26792847 0.26792847 1
O O5 1 0.26792847 0.73207153 0.73207153 1
O O6 1 0.73207153 0.26792847 0.73207153 1
O O7 1 0.26792847 0.73207153 0.26792847 1
O O8 1 0.73207153 0.73207153 0.26792847 1
O O9 1 0.26792847 0.26792847 0.73207153 1
|
# generated using pymatgen
data_Sr2PrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60133526
_cell_length_b 8.60133526
_cell_length_c 8.60133526
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2PrSbO6
_chemical_formula_sum 'Sr8 Pr4 Sb4 O24'
_cell_volume 636.35231361
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pr Pr8 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr9 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr10 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr11 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.26792847 0.00000000 1.0
O O17 1 0.00000000 0.73207153 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.23207153 1.0
O O19 1 0.00000000 0.50000000 0.76792847 1.0
O O20 1 0.73207153 0.00000000 0.00000000 1.0
O O21 1 0.76792847 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.76792847 0.50000000 1.0
O O23 1 0.00000000 0.23207153 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.73207153 1.0
O O25 1 0.00000000 0.00000000 0.26792847 1.0
O O26 1 0.73207153 0.50000000 0.50000000 1.0
O O27 1 0.76792847 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.26792847 0.50000000 1.0
O O29 1 0.50000000 0.73207153 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.73207153 1.0
O O31 1 0.50000000 0.50000000 0.26792847 1.0
O O32 1 0.23207153 0.00000000 0.50000000 1.0
O O33 1 0.26792847 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.76792847 0.00000000 1.0
O O35 1 0.50000000 0.23207153 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.23207153 1.0
O O37 1 0.50000000 0.00000000 0.76792847 1.0
O O38 1 0.23207153 0.50000000 0.00000000 1.0
O O39 1 0.26792847 0.00000000 0.00000000 1.0
|
[
[
5.267220623744439,
3.7244874210553283,
9.123093735000001
],
[
1.7557402079148128,
1.2414958070184428,
3.0410312450000014
],
[
0,
0,
0
],
[
3.511480415829627,
2.482991614036885,
6.082062490000001
],
[
2.696565783163008,
3.6354549397303044,
4.670588942390091
],
[
4.326395048496244,
1.330528288343466,
7.493536037609911
],
[
4.326395048496244,
1.330528288343466,
4.670588942390092
],
[
2.696565783163008,
3.6354549397303044,
7.4935360376099105
],
[
5.14130968116286,
3.6354549397303044,
6.082062490000001
],
[
1.8816511504963913,
1.330528288343466,
6.082062490000001
]
] |
[
[
5.267220623744438,
0,
3.041031245000001
],
[
1.7557402079148128,
4.965983228073771,
3.0410312450000005
],
[
0,
0,
6.08206249
]
] |
[
38,
38,
59,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.922046
| 3.3198
| 0.058838
| 225
| 225
|
[
"O",
"Pr",
"Sb",
"Sr"
] |
mp-549237
|
mp-549237
|
Sr2Fe2S2OF2
|
# generated using pymatgen
data_Sr2Fe2S2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09511821
_cell_length_b 4.09624526
_cell_length_c 18.22180288
_cell_angle_alpha 90.00234300
_cell_angle_beta 90.00367972
_cell_angle_gamma 89.99348081
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Fe2S2OF2
_chemical_formula_sum 'Sr4 Fe4 S4 O2 F4'
_cell_volume 305.66360767
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00001400 0.00000200 0.32831800 1
Sr Sr1 1 0.50001400 0.50000200 0.82831800 1
Sr Sr2 1 0.49997200 0.49997800 0.17168500 1
Sr Sr3 1 0.99997200 0.99997800 0.67168500 1
Fe Fe4 1 0.00003400 0.50001300 0.99999100 1
Fe Fe5 1 0.99996300 0.50001900 0.49998700 1
Fe Fe6 1 0.50003300 0.00001800 0.49998900 1
Fe Fe7 1 0.49996300 0.00001900 0.99998800 1
S S8 1 0.99997600 0.99998100 0.09459400 1
S S9 1 0.49997600 0.49998200 0.59459500 1
S S10 1 0.50002100 0.50001100 0.40540500 1
S S11 1 0.00002100 0.00001200 0.90540600 1
O O12 1 0.50003800 0.50001500 0.99999900 1
O O13 1 0.00003800 0.00001500 0.49999900 1
F F14 1 0.49999400 0.99998900 0.25001600 1
F F15 1 0.99999400 0.49998900 0.75001600 1
F F16 1 0.99998800 0.49998800 0.25000400 1
F F17 1 0.49998800 0.99998800 0.75000400 1
|
# generated using pymatgen
data_Sr2Fe2S2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09568173
_cell_length_b 4.09568173
_cell_length_c 18.22180288
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Fe2S2OF2
_chemical_formula_sum 'Sr4 Fe4 S4 O2 F4'
_cell_volume 305.66361630
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32835600 1.0
Sr Sr1 1 0.50000000 0.50000000 0.17164400 1.0
Sr Sr2 1 0.50000000 0.50000000 0.82835600 1.0
Sr Sr3 1 0.00000000 0.00000000 0.67164400 1.0
Fe Fe4 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe5 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe7 1 0.50000000 0.00000000 0.00000000 1.0
S S8 1 0.00000000 0.00000000 0.09463250 1.0
S S9 1 0.50000000 0.50000000 0.40536750 1.0
S S10 1 0.50000000 0.50000000 0.59463250 1.0
S S11 1 0.00000000 0.00000000 0.90536750 1.0
O O12 1 0.00000000 0.00000000 0.50000000 1.0
O O13 1 0.50000000 0.50000000 0.00000000 1.0
F F14 1 0.50000000 0.00000000 0.25000000 1.0
F F15 1 0.00000000 0.50000000 0.25000000 1.0
F F16 1 0.00000000 0.50000000 0.75000000 1.0
F F17 1 0.50000000 0.00000000 0.75000000 1.0
|
[
[
0.000057332586952716254,
0.000008192490460121757,
5.9825458739387996
],
[
2.047849466102246,
2.048130807520899,
15.093232059069937
],
[
2.047677459952209,
2.048032497635378,
3.1281949836331626
],
[
4.095469593467502,
4.0961551126658176,
12.2388811687643
],
[
0.00037227281570218596,
2.0481758662184304,
18.221555118643884
],
[
4.095199723774376,
2.0482004436898102,
9.11031780738378
],
[
2.047694248067125,
0.00007373241414109581,
9.11056948761579
],
[
2.047407590259082,
0.0000778286593711567,
18.22145272405552
],
[
4.095485975338505,
4.096167401401507,
1.7232427213876897
],
[
2.047693842289277,
2.048048882616298,
10.834377637891922
],
[
2.047878136124246,
2.0481676737279697,
7.386994734331913
],
[
0.00008600307501835834,
0.00004915494276073054,
16.498129650836148
],
[
2.047947754997934,
2.04818405870889,
18.22156939082157
],
[
0.0001556214826412144,
0.00006144367845091318,
9.110883205690435
],
[
2.0480005904173617,
4.096200171363348,
4.555443263387285
],
[
4.095326658456659,
2.0480775563329088,
13.666296956539487
],
[
4.095302087281383,
2.0480734600876787,
4.555176856650445
],
[
2.0479760192420873,
4.096196075118118,
13.666126043498242
]
] |
[
[
4.09511820155459,
0,
-0.00026300171665970495
],
[
0.0004660654759962839,
4.0962452300608785,
-0.00016750802106395133
],
[
0,
0,
18.22180288
]
] |
[
38,
38,
38,
38,
26,
26,
26,
26,
16,
16,
16,
16,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.40252
| 1.5547
| 0.041535
| 139
| 139
|
[
"F",
"Fe",
"O",
"S",
"Sr"
] |
mp-1222842
|
mp-1222842
|
LaGa3Pd
|
# generated using pymatgen
data_LaGa3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16281473
_cell_length_b 6.16281473
_cell_length_c 6.16281473
_cell_angle_alpha 138.77085581
_cell_angle_beta 138.77085581
_cell_angle_gamma 59.72442453
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGa3Pd
_chemical_formula_sum 'La1 Ga3 Pd1'
_cell_volume 100.64941727
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 0.61868200 0.61868200 0.00000000 1
Ga Ga2 1 0.38131800 0.38131800 0.00000000 1
Ga Ga3 1 0.75000000 0.25000000 0.50000000 1
Pd Pd4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_LaGa3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33960400
_cell_length_b 4.33960400
_cell_length_c 10.68909799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGa3Pd
_chemical_formula_sum 'La2 Ga6 Pd2'
_cell_volume 201.29883409
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.50000000 0.88131800 1.0
Ga Ga3 1 0.00000000 0.00000000 0.61868200 1.0
Ga Ga4 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.38131800 1.0
Ga Ga6 1 0.50000000 0.50000000 0.11868200 1.0
Ga Ga7 1 0.00000000 0.50000000 0.25000000 1.0
Pd Pd8 1 0.00000000 0.50000000 0.75000000 1.0
Pd Pd9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.1573447116002478,
2.4876403557211186,
-0.42772139497539513
],
[
1.329656221997704,
1.533230391643632,
3.53476312600805
],
[
2.902619855802801,
1.0052176868411877,
1.5535208654686905
],
[
0.5843810777951507,
3.0156530605235634,
1.5535208655639645
]
] |
[
[
4.061739244806627,
0,
-1.5278864995789465
],
[
-0.5747383112086747,
4.020870747364751,
-1.5278864993883985
],
[
0,
0,
6.16281473
]
] |
[
57,
31,
31,
31,
46
] |
[
1,
1,
1
] | -0.708061
| 0
| 0
| 119
| 119
|
[
"Ga",
"La",
"Pd"
] |
mp-30681
|
mp-30681
|
YGa6
|
# generated using pymatgen
data_YGa6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98257700
_cell_length_b 5.98257700
_cell_length_c 7.61682100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGa6
_chemical_formula_sum 'Y2 Ga12'
_cell_volume 272.61537370
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.50000000 0.00000000 1
Y Y1 1 0.50000000 0.00000000 0.00000000 1
Ga Ga2 1 0.00000000 0.00000000 0.16025900 1
Ga Ga3 1 0.00000000 0.00000000 0.83974100 1
Ga Ga4 1 0.50000000 0.50000000 0.83974100 1
Ga Ga5 1 0.50000000 0.50000000 0.16025900 1
Ga Ga6 1 0.68301200 0.18301200 0.34954800 1
Ga Ga7 1 0.81698800 0.68301200 0.34954800 1
Ga Ga8 1 0.18301200 0.31698800 0.34954800 1
Ga Ga9 1 0.68301200 0.81698800 0.65045200 1
Ga Ga10 1 0.31698800 0.18301200 0.65045200 1
Ga Ga11 1 0.31698800 0.81698800 0.34954800 1
Ga Ga12 1 0.18301200 0.68301200 0.65045200 1
Ga Ga13 1 0.81698800 0.31698800 0.65045200 1
|
# generated using pymatgen
data_YGa6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98257700
_cell_length_b 5.98257700
_cell_length_c 7.61682100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGa6
_chemical_formula_sum 'Y2 Ga12'
_cell_volume 272.61537370
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.50000000 0.00000000 1.0
Y Y1 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga2 1 0.00000000 0.00000000 0.16025900 1.0
Ga Ga3 1 0.00000000 0.00000000 0.83974100 1.0
Ga Ga4 1 0.50000000 0.50000000 0.83974100 1.0
Ga Ga5 1 0.50000000 0.50000000 0.16025900 1.0
Ga Ga6 1 0.68301200 0.18301200 0.34954800 1.0
Ga Ga7 1 0.81698800 0.68301200 0.34954800 1.0
Ga Ga8 1 0.18301200 0.31698800 0.34954800 1.0
Ga Ga9 1 0.68301200 0.81698800 0.65045200 1.0
Ga Ga10 1 0.31698800 0.18301200 0.65045200 1.0
Ga Ga11 1 0.31698800 0.81698800 0.34954800 1.0
Ga Ga12 1 0.18301200 0.68301200 0.65045200 1.0
Ga Ga13 1 0.81698800 0.31698800 0.65045200 1.0
|
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[
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[
[
5.982577,
0,
3.6632718868512876e-16
],
[
-3.6632718868512876e-16,
5.982577,
3.6632718868512876e-16
],
[
0,
0,
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[
39,
39,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.3105
| 0
| 0
| 125
| 125
|
[
"Ga",
"Y"
] |
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