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-1225812
|
mp-1225812
|
Eu(GaGe2)2
|
# generated using pymatgen
data_Eu(GaGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15495977
_cell_length_b 6.15495977
_cell_length_c 13.08936600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.96206101
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(GaGe2)2
_chemical_formula_sum 'Eu2 Ga4 Ge8'
_cell_volume 318.99144163
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79687400 0.20312600 0.25000000 1
Eu Eu1 1 0.20312600 0.79687400 0.75000000 1
Ga Ga2 1 0.25553500 0.74446500 0.04874900 1
Ga Ga3 1 0.74446500 0.25553500 0.95125100 1
Ga Ga4 1 0.25553500 0.74446500 0.45125100 1
Ga Ga5 1 0.74446500 0.25553500 0.54874900 1
Ge Ge6 1 0.46905600 0.53094400 0.09379100 1
Ge Ge7 1 0.53094400 0.46905600 0.90620900 1
Ge Ge8 1 0.46905600 0.53094400 0.40620900 1
Ge Ge9 1 0.53094400 0.46905600 0.59379100 1
Ge Ge10 1 0.07195700 0.92804300 0.15390500 1
Ge Ge11 1 0.92804300 0.07195700 0.84609500 1
Ge Ge12 1 0.07195700 0.92804300 0.34609500 1
Ge Ge13 1 0.92804300 0.07195700 0.65390500 1
|
# generated using pymatgen
data_Eu(GaGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21407000
_cell_length_b 11.56614599
_cell_length_c 13.08936600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(GaGe2)2
_chemical_formula_sum 'Eu4 Ga8 Ge16'
_cell_volume 637.98288252
_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 0.00000000 0.20312600 0.75000000 1.0
Eu Eu1 1 0.50000000 0.29687400 0.25000000 1.0
Eu Eu2 1 0.50000000 0.70312600 0.75000000 1.0
Eu Eu3 1 0.00000000 0.79687400 0.25000000 1.0
Ga Ga4 1 0.50000000 0.24446500 0.54874900 1.0
Ga Ga5 1 0.00000000 0.25553500 0.45125100 1.0
Ga Ga6 1 0.50000000 0.24446500 0.95125100 1.0
Ga Ga7 1 0.00000000 0.25553500 0.04874900 1.0
Ga Ga8 1 0.00000000 0.74446500 0.54874900 1.0
Ga Ga9 1 0.50000000 0.75553500 0.45125100 1.0
Ga Ga10 1 0.00000000 0.74446500 0.95125100 1.0
Ga Ga11 1 0.50000000 0.75553500 0.04874900 1.0
Ge Ge12 1 0.50000000 0.03094400 0.59379100 1.0
Ge Ge13 1 0.00000000 0.46905600 0.40620900 1.0
Ge Ge14 1 0.50000000 0.03094400 0.90620900 1.0
Ge Ge15 1 0.00000000 0.46905600 0.09379100 1.0
Ge Ge16 1 0.50000000 0.42804300 0.65390500 1.0
Ge Ge17 1 0.00000000 0.07195700 0.34609500 1.0
Ge Ge18 1 0.50000000 0.42804300 0.84609500 1.0
Ge Ge19 1 0.00000000 0.07195700 0.15390500 1.0
Ge Ge20 1 0.00000000 0.53094400 0.59379100 1.0
Ge Ge21 1 0.50000000 0.96905600 0.40620900 1.0
Ge Ge22 1 0.00000000 0.53094400 0.90620900 1.0
Ge Ge23 1 0.50000000 0.96905600 0.09379100 1.0
Ge Ge24 1 0.00000000 0.92804300 0.65390500 1.0
Ge Ge25 1 0.50000000 0.57195700 0.34609500 1.0
Ge Ge26 1 0.00000000 0.92804300 0.84609500 1.0
Ge Ge27 1 0.50000000 0.57195700 0.15390500 1.0
|
[
[
-1.114332894773981e-16,
2.3493849710210863,
9.8170245
],
[
2.1070349987918426,
3.4336880255945275,
3.2723415000000013
],
[
2.107034998791843,
2.827517880235272,
12.451272496866
],
[
-1.41701301476439e-15,
2.955555116380341,
0.6380935031339996
],
[
2.107034998791843,
2.827517880235272,
7.182776503134
],
[
-1.41701301476439e-15,
2.955555116380341,
5.906589496866
],
[
2.1070349987918444,
0.35790282161454684,
11.861701273494
],
[
-2.344146968086102e-15,
5.425170175001066,
1.2276647265060003
],
[
2.1070349987918444,
0.35790282161454684,
7.772347726506
],
[
-2.344146968086102e-15,
5.425170175001066,
5.317018273494002
],
[
2.107034998791842,
4.950807829380673,
11.074847125770003
],
[
-1.5474955650998388e-16,
0.8322651672349393,
2.0145188742299998
],
[
2.107034998791842,
4.950807829380673,
8.55920187423
],
[
-1.5474955650998388e-16,
0.8322651672349393,
4.530164125769999
]
] |
[
[
4.214069997583689,
0,
1.1937488744360859e-15
],
[
-2.107034998791847,
5.783072996615613,
3.768825890605614e-16
],
[
0,
0,
13.089366
]
] |
[
63,
63,
31,
31,
31,
31,
32,
32,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.222708
| 0
| 0.056397
| 63
| 63
|
[
"Eu",
"Ga",
"Ge"
] |
mp-7475
|
mp-7475
|
La2S3
|
# generated using pymatgen
data_La2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16067400
_cell_length_b 7.61656600
_cell_length_c 15.88406400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2S3
_chemical_formula_sum 'La8 S12'
_cell_volume 503.36675259
_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 0.25000000 0.14662600 0.79498400 1
La La1 1 0.75000000 0.85337400 0.20501600 1
La La2 1 0.25000000 0.64662600 0.70501600 1
La La3 1 0.75000000 0.35337400 0.29498400 1
La La4 1 0.25000000 0.76397600 0.45606800 1
La La5 1 0.75000000 0.23602400 0.54393200 1
La La6 1 0.25000000 0.26397600 0.04393200 1
La La7 1 0.75000000 0.73602400 0.95606800 1
S S8 1 0.25000000 0.37122700 0.43263900 1
S S9 1 0.75000000 0.62877300 0.56736100 1
S S10 1 0.25000000 0.87122700 0.06736100 1
S S11 1 0.75000000 0.12877300 0.93263900 1
S S12 1 0.25000000 0.14522900 0.21959200 1
S S13 1 0.75000000 0.85477100 0.78040800 1
S S14 1 0.25000000 0.64522900 0.28040800 1
S S15 1 0.75000000 0.35477100 0.71959200 1
S S16 1 0.75000000 0.48812700 0.10944600 1
S S17 1 0.25000000 0.51187300 0.89055400 1
S S18 1 0.75000000 0.98812700 0.39055400 1
S S19 1 0.25000000 0.01187300 0.60944600 1
|
# generated using pymatgen
data_La2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16067400
_cell_length_b 7.61656600
_cell_length_c 15.88406400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2S3
_chemical_formula_sum 'La8 S12'
_cell_volume 503.36675259
_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 0.25000000 0.64662600 0.29498400 1.0
La La1 1 0.75000000 0.35337400 0.70501600 1.0
La La2 1 0.25000000 0.14662600 0.20501600 1.0
La La3 1 0.75000000 0.85337400 0.79498400 1.0
La La4 1 0.25000000 0.26397600 0.95606800 1.0
La La5 1 0.75000000 0.73602400 0.04393200 1.0
La La6 1 0.25000000 0.76397600 0.54393200 1.0
La La7 1 0.75000000 0.23602400 0.45606800 1.0
S S8 1 0.25000000 0.87122700 0.93263900 1.0
S S9 1 0.75000000 0.12877300 0.06736100 1.0
S S10 1 0.25000000 0.37122700 0.56736100 1.0
S S11 1 0.75000000 0.62877300 0.43263900 1.0
S S12 1 0.25000000 0.64522900 0.71959200 1.0
S S13 1 0.75000000 0.35477100 0.28040800 1.0
S S14 1 0.25000000 0.14522900 0.78040800 1.0
S S15 1 0.75000000 0.85477100 0.21959200 1.0
S S16 1 0.75000000 0.98812700 0.60944600 1.0
S S17 1 0.25000000 0.01187300 0.39055400 1.0
S S18 1 0.75000000 0.48812700 0.89055400 1.0
S S19 1 0.25000000 0.51187300 0.10944600 1.0
|
[
[
1.0401685,
1.116786606316,
12.627576734976001
],
[
3.1205054999999997,
6.499779393683999,
3.256487265024001
],
[
1.0401684999999998,
4.925069606316,
11.198519265024
],
[
3.1205055,
2.691496393684,
4.685544734976001
],
[
1.0401684999999996,
5.818873626416,
7.244213300352
],
[
3.1205055,
1.797692373584,
8.639850699648001
],
[
1.0401684999999998,
2.010590626416,
0.6978186996480001
],
[
3.1205054999999997,
5.605975373584,
15.186245300352
],
[
1.0401684999999998,
2.8274749464819995,
6.872065564896
],
[
3.1205054999999997,
4.789091053518,
9.011998435104001
],
[
1.0401684999999996,
6.635757946481999,
1.0699664351040006
],
[
3.1205055,
0.9808080535179999,
14.814097564896
],
[
1.0401685,
1.106146263614,
3.4880133818880004
],
[
3.1205054999999997,
6.510419736385999,
12.396050618112001
],
[
1.0401684999999998,
4.914429263614,
4.454018618112
],
[
3.1205055,
2.702136736386,
11.430045381888
],
[
3.1205054999999997,
3.717851511882,
1.7384472685440004
],
[
1.0401684999999998,
3.898714488118,
14.145616731456
],
[
3.1205054999999997,
7.526134511882,
6.203584731456001
],
[
1.0401685,
0.09043148811799999,
9.680479268544001
]
] |
[
[
4.160674,
0,
2.5476780481978073e-16
],
[
-4.66380158619728e-16,
7.616566,
4.66380158619728e-16
],
[
0,
0,
15.884064
]
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.494365
| 1.0358
| 0
| 62
| 62
|
[
"La",
"S"
] |
mp-677191
|
mp-677191
|
BaLaZnRuO6
|
# generated using pymatgen
data_BaLaZnRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74025396
_cell_length_b 5.74025396
_cell_length_c 5.74025396
_cell_angle_alpha 120.94999924
_cell_angle_beta 120.94999924
_cell_angle_gamma 88.36228106
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLaZnRuO6
_chemical_formula_sum 'Ba1 La1 Zn1 Ru1 O6'
_cell_volume 131.76633715
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1
La La1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.75000000 0.25000000 0.50000000 1
Ru Ru3 1 0.25000000 0.75000000 0.50000000 1
O O4 1 0.00739900 0.50739900 0.50000000 1
O O5 1 0.97634700 0.96079500 0.39713500 1
O O6 1 0.03920500 0.43634000 0.01555200 1
O O7 1 0.49260100 0.99260100 0.50000000 1
O O8 1 0.42078800 0.02365300 0.98444800 1
O O9 1 0.56366000 0.57921200 0.60286500 1
|
# generated using pymatgen
data_BaLaZnRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65763200
_cell_length_b 5.65763200
_cell_length_c 8.23313200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLaZnRuO6
_chemical_formula_sum 'Ba2 La2 Zn2 Ru2 O12'
_cell_volume 263.53267389
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.50000000 1.0
La La2 1 0.00000000 0.00000000 0.00000000 1.0
La La3 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn4 1 0.00000000 0.50000000 0.25000000 1.0
Zn Zn5 1 0.50000000 0.00000000 0.75000000 1.0
Ru Ru6 1 0.50000000 0.00000000 0.25000000 1.0
Ru Ru7 1 0.00000000 0.50000000 0.75000000 1.0
O O8 1 0.50000000 0.00000000 0.00739900 1.0
O O9 1 0.69079150 0.70634350 0.27000350 1.0
O O10 1 0.20634350 0.80920850 0.22999650 1.0
O O11 1 0.50000000 0.00000000 0.49260100 1.0
O O12 1 0.79365650 0.19079150 0.22999650 1.0
O O13 1 0.30920850 0.29365650 0.27000350 1.0
O O14 1 0.00000000 0.50000000 0.50739900 1.0
O O15 1 0.19079150 0.20634350 0.77000350 1.0
O O16 1 0.70634350 0.30920850 0.72999650 1.0
O O17 1 0.00000000 0.50000000 0.99260100 1.0
O O18 1 0.29365650 0.69079150 0.72999650 1.0
O O19 1 0.80920850 0.79365650 0.77000350 1.0
|
[
[
1.6719494523366265,
2.331412752623207,
-2.7880996244346203
],
[
0,
0,
0
],
[
3.2974427989604544,
1.1657063763116038,
0.08202735524884863
],
[
0.046456105712798346,
3.497119128934811,
0.08202735588191112
],
[
-0.7647771124598375,
2.3659129985365253,
-1.3503638320430822
],
[
3.8918966185502186,
2.7007644865447857,
-1.237276143759585
],
[
0.15565474372836324,
0.11028981167559351,
2.465222273619723
],
[
0.857689323885434,
4.628325259333097,
1.5144185438069044
],
[
1.3825153451290007,
2.03457728095922,
0.25071838493972853
],
[
1.2577311019389241,
4.480019431313229,
-1.150555092538348
]
] |
[
[
4.922936145584283,
0,
-2.788099625067683
],
[
-1.5790372409110303,
4.662825505246414,
-2.788099623801558
],
[
0,
0,
5.74025396
]
] |
[
56,
57,
30,
44,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.468308
| 0.4875
| 0.04395
| 82
| 82
|
[
"Ba",
"La",
"O",
"Ru",
"Zn"
] |
mp-1187730
|
mp-1187730
|
Y2ZnRh
|
# generated using pymatgen
data_Y2ZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95482449
_cell_length_b 4.95482449
_cell_length_c 4.95482449
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2ZnRh
_chemical_formula_sum 'Y2 Zn1 Rh1'
_cell_volume 86.01413574
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Y Y1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Rh Rh3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Y2ZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00717999
_cell_length_b 7.00717999
_cell_length_c 7.00717999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2ZnRh
_chemical_formula_sum 'Y8 Zn4 Rh4'
_cell_volume 344.05654193
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.75000000 0.25000000 0.75000000 1.0
Y Y1 1 0.75000000 0.25000000 0.25000000 1.0
Y Y2 1 0.75000000 0.75000000 0.25000000 1.0
Y Y3 1 0.75000000 0.75000000 0.75000000 1.0
Y Y4 1 0.25000000 0.25000000 0.25000000 1.0
Y Y5 1 0.25000000 0.25000000 0.75000000 1.0
Y Y6 1 0.25000000 0.75000000 0.75000000 1.0
Y Y7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.50000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.291003879633275,
3.0341979413864726,
7.432236735000003
],
[
1.4303346265444248,
1.0113993137954904,
2.477412245000001
],
[
0,
0,
0
],
[
2.86066925308885,
2.022798627590982,
4.954824490000002
]
] |
[
[
4.291003879633275,
0,
2.477412245000002
],
[
1.430334626544425,
4.0455972551819634,
2.477412245000002
],
[
0,
0,
4.95482449
]
] |
[
39,
39,
30,
45
] |
[
1,
1,
1
] | -0.598445
| 0
| 0.011048
| 225
| 225
|
[
"Rh",
"Y",
"Zn"
] |
mp-685608
|
mp-685608
|
K2UF6
|
# generated using pymatgen
data_K2UF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29681069
_cell_length_b 7.29681069
_cell_length_c 7.31219005
_cell_angle_alpha 81.53615177
_cell_angle_beta 81.53615177
_cell_angle_gamma 120.20294680
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2UF6
_chemical_formula_sum 'K4 U2 F12'
_cell_volume 321.47191611
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.91172200 0.08827800 0.75000000 1
K K1 1 0.24403400 0.75596600 0.75000000 1
K K2 1 0.08827800 0.91172200 0.25000000 1
K K3 1 0.75596600 0.24403400 0.25000000 1
U U4 1 0.58019300 0.41980700 0.75000000 1
U U5 1 0.41980700 0.58019300 0.25000000 1
F F6 1 0.89375800 0.74037000 0.63261300 1
F F7 1 0.10624200 0.25963000 0.36738700 1
F F8 1 0.62332400 0.17847500 0.62360200 1
F F9 1 0.47301200 0.33666000 0.11011600 1
F F10 1 0.66334000 0.52698800 0.38988400 1
F F11 1 0.33666000 0.47301200 0.61011600 1
F F12 1 0.52698800 0.66334000 0.88988400 1
F F13 1 0.17847500 0.62332400 0.12360200 1
F F14 1 0.37667600 0.82152500 0.37639800 1
F F15 1 0.25963000 0.10624200 0.86738700 1
F F16 1 0.74037000 0.89375800 0.13261300 1
F F17 1 0.82152500 0.37667600 0.87639800 1
|
# generated using pymatgen
data_K2UF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27441600
_cell_length_b 12.65135000
_cell_length_c 7.31219005
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.17414382
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2UF6
_chemical_formula_sum 'K8 U4 F24'
_cell_volume 642.94383268
_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 0.58827800 0.25000000 1.0
K K1 1 0.00000000 0.75596600 0.25000000 1.0
K K2 1 0.00000000 0.91172200 0.75000000 1.0
K K3 1 0.50000000 0.74403400 0.75000000 1.0
K K4 1 0.00000000 0.08827800 0.25000000 1.0
K K5 1 0.50000000 0.25596600 0.25000000 1.0
K K6 1 0.50000000 0.41172200 0.75000000 1.0
K K7 1 0.00000000 0.24403400 0.75000000 1.0
U U8 1 0.50000000 0.91980700 0.25000000 1.0
U U9 1 0.00000000 0.58019300 0.75000000 1.0
U U10 1 0.00000000 0.41980700 0.25000000 1.0
U U11 1 0.50000000 0.08019300 0.75000000 1.0
F F12 1 0.81706400 0.92330600 0.36738700 1.0
F F13 1 0.68293600 0.57669400 0.63261300 1.0
F F14 1 0.40089950 0.77757550 0.37639800 1.0
F F15 1 0.40483600 0.93182400 0.88988400 1.0
F F16 1 0.59516400 0.93182400 0.61011600 1.0
F F17 1 0.90483600 0.56817600 0.38988400 1.0
F F18 1 0.09516400 0.56817600 0.11011600 1.0
F F19 1 0.90089950 0.72242450 0.87639800 1.0
F F20 1 0.09910050 0.72242450 0.62360200 1.0
F F21 1 0.18293600 0.92330600 0.13261300 1.0
F F22 1 0.31706400 0.57669400 0.86738700 1.0
F F23 1 0.59910050 0.77757550 0.12360200 1.0
F F24 1 0.31706400 0.42330600 0.36738700 1.0
F F25 1 0.18293600 0.07669400 0.63261300 1.0
F F26 1 0.90089950 0.27757550 0.37639800 1.0
F F27 1 0.90483600 0.43182400 0.88988400 1.0
F F28 1 0.09516400 0.43182400 0.61011600 1.0
F F29 1 0.40483600 0.06817600 0.38988400 1.0
F F30 1 0.59516400 0.06817600 0.11011600 1.0
F F31 1 0.40089950 0.22242450 0.87639800 1.0
F F32 1 0.59910050 0.22242450 0.62360200 1.0
F F33 1 0.68293600 0.42330600 0.13261300 1.0
F F34 1 0.81706400 0.07669400 0.86738700 1.0
F F35 1 0.09910050 0.27757550 0.12360200 1.0
|
[
[
6.950062235249994,
1.1168358753233953,
3.976014709581775
],
[
3.4750311176249964,
3.2383154541678354,
2.902031111040887
],
[
3.4750311176249955,
5.2088391248091135,
6.558126136040887
],
[
6.950062235249993,
3.087359545964673,
7.632109734581775
],
[
6.950062235249993,
5.3111252895612555,
3.9760147095817744
],
[
3.475031117624996,
1.0145497105712524,
6.558126136040887
],
[
4.74644770269269,
5.355392363212183,
4.153327691605588
],
[
5.6786456501823,
0.9702826369203252,
6.380813154017073
],
[
7.638816877794385,
3.511704801998563,
5.1131255307360775
],
[
7.611457957805323,
5.463156562514441,
8.859377277879064
],
[
6.288666512694662,
5.46315656251444,
6.404842191284485
],
[
4.136426840180326,
0.8625184376180676,
4.129298654338178
],
[
2.813635395069666,
0.862518437618068,
1.6747635677435972
],
[
4.163785760169388,
2.813970198133946,
7.695236957195189
],
[
2.7862764750806037,
2.8139701981339456,
5.421015314886584
],
[
9.153676767807298,
5.355392363212182,
3.7987017275579595
],
[
1.271416585067692,
0.9702826369203258,
6.7354391180647015
],
[
6.261307592705601,
3.511704801998562,
2.838903888427472
]
] |
[
[
6.950062235249993,
0,
2.147967197081775
],
[
3.4750311176249964,
6.325675000132508,
1.073983598540887
],
[
0,
0,
7.31219005
]
] |
[
19,
19,
19,
19,
92,
92,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.627526
| 0.345
| 0.01119
| 15
| 15
|
[
"F",
"K",
"U"
] |
mp-20622
|
mp-20622
|
SiPd3
|
# generated using pymatgen
data_SiPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34204300
_cell_length_b 5.85991300
_cell_length_c 7.63112400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiPd3
_chemical_formula_sum 'Si4 Pd12'
_cell_volume 238.88399770
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.53028700 0.10405200 0.75000000 1
Si Si1 1 0.03028700 0.39594800 0.25000000 1
Si Si2 1 0.96971300 0.60405200 0.75000000 1
Si Si3 1 0.46971300 0.89594800 0.25000000 1
Pd Pd4 1 0.67809400 0.82035000 0.94823700 1
Pd Pd5 1 0.17809400 0.67965000 0.05176300 1
Pd Pd6 1 0.82190600 0.32035000 0.55176300 1
Pd Pd7 1 0.32190600 0.17965000 0.44823700 1
Pd Pd8 1 0.90257300 0.00673100 0.25000000 1
Pd Pd9 1 0.40257300 0.49326900 0.75000000 1
Pd Pd10 1 0.59742700 0.50673100 0.25000000 1
Pd Pd11 1 0.09742700 0.99326900 0.75000000 1
Pd Pd12 1 0.67809400 0.82035000 0.55176300 1
Pd Pd13 1 0.17809400 0.67965000 0.44823700 1
Pd Pd14 1 0.82190600 0.32035000 0.94823700 1
Pd Pd15 1 0.32190600 0.17965000 0.05176300 1
|
# generated using pymatgen
data_SiPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34204300
_cell_length_b 5.85991300
_cell_length_c 7.63112400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiPd3
_chemical_formula_sum 'Si4 Pd12'
_cell_volume 238.88399770
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.53028700 0.10405200 0.75000000 1.0
Si Si1 1 0.03028700 0.39594800 0.25000000 1.0
Si Si2 1 0.96971300 0.60405200 0.75000000 1.0
Si Si3 1 0.46971300 0.89594800 0.25000000 1.0
Pd Pd4 1 0.67809400 0.82035000 0.94823700 1.0
Pd Pd5 1 0.17809400 0.67965000 0.05176300 1.0
Pd Pd6 1 0.82190600 0.32035000 0.55176300 1.0
Pd Pd7 1 0.32190600 0.17965000 0.44823700 1.0
Pd Pd8 1 0.90257300 0.00673100 0.25000000 1.0
Pd Pd9 1 0.40257300 0.49326900 0.75000000 1.0
Pd Pd10 1 0.59742700 0.50673100 0.25000000 1.0
Pd Pd11 1 0.09742700 0.99326900 0.75000000 1.0
Pd Pd12 1 0.67809400 0.82035000 0.55176300 1.0
Pd Pd13 1 0.17809400 0.67965000 0.44823700 1.0
Pd Pd14 1 0.82190600 0.32035000 0.94823700 1.0
Pd Pd15 1 0.32190600 0.17965000 0.05176300 1.0
|
[
[
2.832815956341,
0.609735667476,
5.723343
],
[
0.16179445634099987,
2.320220832524,
1.9077810000000002
],
[
5.180248543659,
3.539692167476,
5.723343000000001
],
[
2.5092270436589996,
5.250177332523999,
1.9077810000000004
],
[
3.6224073060419997,
4.80717962955,
7.236114128388
],
[
0.9513858060419998,
3.98268987045,
0.3950098716120003
],
[
4.390657193958001,
1.8772231295500001,
4.210571871612
],
[
1.7196356939580002,
1.05273337045,
3.420552128388
],
[
4.821583776639,
0.039443074402999996,
1.9077810000000002
],
[
2.150562276639,
2.8905134255969998,
5.723343
],
[
3.1914807233610003,
2.969399574403,
1.9077810000000004
],
[
0.5204592233609997,
5.820469925596999,
5.723343
],
[
3.6224073060419997,
4.80717962955,
4.210571871612
],
[
0.9513858060419998,
3.98268987045,
3.420552128388
],
[
4.390657193958001,
1.8772231295500001,
7.236114128388
],
[
1.7196356939580002,
1.05273337045,
0.3950098716120002
]
] |
[
[
5.342043,
0,
3.2710579304287625e-16
],
[
-3.588161849365982e-16,
5.859913,
3.588161849365982e-16
],
[
0,
0,
7.631124
]
] |
[
14,
14,
14,
14,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.606753
| 0
| 0
| 62
| 62
|
[
"Si",
"Pd"
] |
mp-1221290
|
mp-1221290
|
Na2TbO3
|
# generated using pymatgen
data_Na2TbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98299837
_cell_length_b 5.98299837
_cell_length_c 5.95769651
_cell_angle_alpha 80.07803245
_cell_angle_beta 80.07803245
_cell_angle_gamma 119.73390482
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2TbO3
_chemical_formula_sum 'Na4 Tb2 O6'
_cell_volume 173.93469033
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Na Na1 1 0.84045900 0.15954100 0.00000000 1
Na Na2 1 0.15954100 0.84045900 0.00000000 1
Na Na3 1 0.00000000 0.00000000 0.50000000 1
Tb Tb4 1 0.66486600 0.33513400 0.50000000 1
Tb Tb5 1 0.33513400 0.66486600 0.50000000 1
O O6 1 0.56215200 0.92532700 0.72225500 1
O O7 1 0.07467300 0.43784800 0.27774500 1
O O8 1 0.43784800 0.07467300 0.27774500 1
O O9 1 0.92532700 0.56215200 0.72225500 1
O O10 1 0.28691800 0.28691800 0.72745300 1
O O11 1 0.71308200 0.71308200 0.27254700 1
|
# generated using pymatgen
data_Na2TbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00704600
_cell_length_b 10.34893600
_cell_length_c 5.95769651
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.07402974
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2TbO3
_chemical_formula_sum 'Na8 Tb4 O12'
_cell_volume 347.86938072
_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 0.50000000 0.00000000 0.00000000 1.0
Na Na1 1 0.50000000 0.65954100 0.00000000 1.0
Na Na2 1 0.50000000 0.34045900 0.00000000 1.0
Na Na3 1 0.00000000 0.00000000 0.50000000 1.0
Na Na4 1 0.00000000 0.50000000 0.00000000 1.0
Na Na5 1 0.00000000 0.15954100 0.00000000 1.0
Na Na6 1 0.00000000 0.84045900 0.00000000 1.0
Na Na7 1 0.50000000 0.50000000 0.50000000 1.0
Tb Tb8 1 0.50000000 0.83513400 0.50000000 1.0
Tb Tb9 1 0.50000000 0.16486600 0.50000000 1.0
Tb Tb10 1 0.00000000 0.33513400 0.50000000 1.0
Tb Tb11 1 0.00000000 0.66486600 0.50000000 1.0
O O12 1 0.25626050 0.18158750 0.72225500 1.0
O O13 1 0.74373950 0.18158750 0.27774500 1.0
O O14 1 0.74373950 0.81841250 0.27774500 1.0
O O15 1 0.25626050 0.81841250 0.72225500 1.0
O O16 1 0.71308200 0.00000000 0.72745300 1.0
O O17 1 0.28691800 0.00000000 0.27254700 1.0
O O18 1 0.75626050 0.68158750 0.72225500 1.0
O O19 1 0.24373950 0.68158750 0.27774500 1.0
O O20 1 0.24373950 0.31841250 0.27774500 1.0
O O21 1 0.75626050 0.31841250 0.72225500 1.0
O O22 1 0.21308200 0.50000000 0.72745300 1.0
O O23 1 0.78691800 0.50000000 0.27254700 1.0
|
[
[
5.085773466681384,
2.4768722940197603,
0.4812460424103233
],
[
5.618806817185581,
0.790325365320413,
3.5284908198721117
],
[
4.552740116177187,
4.1634192227191065,
-2.5659987350514637
],
[
2.9342946198293713,
0,
-0.5132757644356
],
[
2.409598257307383,
1.6601682387680365,
2.4701387166089637
],
[
1.8933594363966422,
3.2935763492714836,
-0.4810951029171175
],
[
0.18125017684537661,
4.583833618416845,
0.3324166190713551
],
[
3.553109280156544,
2.168987160383928,
-1.5939351055286737
],
[
4.121707516858648,
0.3699109696226751,
1.6566269946204921
],
[
0.7498484135474814,
2.7847574276555918,
3.582978719220521
],
[
1.1502585195990356,
1.4213184897111233,
0.5854449875746452
],
[
3.1526991741049897,
3.5324260983283975,
1.4035986261172015
]
] |
[
[
5.868589239658743,
0,
-1.0265515288712
],
[
-1.5656315459547177,
4.953744588039521,
-2.9674032274369533
],
[
0,
0,
5.98299837
]
] |
[
11,
11,
11,
11,
65,
65,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.448326
| 0
| 0.075979
| 12
| 12
|
[
"Na",
"O",
"Tb"
] |
mp-1176433
|
mp-1176433
|
MnF3
|
# generated using pymatgen
data_MnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82904300
_cell_length_b 4.81007300
_cell_length_c 10.10668829
_cell_angle_alpha 65.18474527
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnF3
_chemical_formula_sum 'Mn4 F12'
_cell_volume 213.08239457
_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 0.49699200 0.32478000 0.17248300 1
Mn Mn1 1 0.99699200 0.67522000 0.32751700 1
Mn Mn2 1 0.00300800 0.32478000 0.67248300 1
Mn Mn3 1 0.50300800 0.67522000 0.82751700 1
F F4 1 0.67963500 0.29812600 0.01525000 1
F F5 1 0.22463700 0.04708100 0.17313800 1
F F6 1 0.78949600 0.59635300 0.18470400 1
F F7 1 0.28949600 0.40364700 0.31529600 1
F F8 1 0.72463700 0.95291900 0.32686200 1
F F9 1 0.17963500 0.70187400 0.48475000 1
F F10 1 0.82036500 0.29812600 0.51525000 1
F F11 1 0.27536300 0.04708100 0.67313800 1
F F12 1 0.71050400 0.59635300 0.68470400 1
F F13 1 0.21050400 0.40364700 0.81529600 1
F F14 1 0.77536300 0.95291900 0.82686200 1
F F15 1 0.32036500 0.70187400 0.98475000 1
|
# generated using pymatgen
data_MnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81007300
_cell_length_b 4.82904300
_cell_length_c 10.10668829
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.81525473
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnF3
_chemical_formula_sum 'Mn4 F12'
_cell_volume 213.08239460
_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 0.32478000 0.00300800 0.32751700 1.0
Mn Mn1 1 0.67522000 0.50300800 0.17248300 1.0
Mn Mn2 1 0.32478000 0.49699200 0.82751700 1.0
Mn Mn3 1 0.67522000 0.99699200 0.67248300 1.0
F F4 1 0.29812600 0.82036500 0.48475000 1.0
F F5 1 0.04708100 0.27536300 0.32686200 1.0
F F6 1 0.59635300 0.71050400 0.31529600 1.0
F F7 1 0.40364700 0.21050400 0.18470400 1.0
F F8 1 0.95291900 0.77536300 0.17313800 1.0
F F9 1 0.70187400 0.32036500 0.01525000 1.0
F F10 1 0.29812600 0.67963500 0.98475000 1.0
F F11 1 0.04708100 0.22463700 0.82686200 1.0
F F12 1 0.59635300 0.78949600 0.81529600 1.0
F F13 1 0.40364700 0.28949600 0.68470400 1.0
F F14 1 0.95291900 0.72463700 0.67313800 1.0
F F15 1 0.70187400 0.17963500 0.51525000 1.0
|
[
[
2.4135737031497158,
2.429047261344001,
7.456242105211007
],
[
4.787727483603147,
0.014525761344000052,
5.884216831719301
],
[
0.013139974232094712,
4.814517238656,
3.0094224595675705
],
[
2.387293754685527,
2.399995738656,
1.4373971860758672
],
[
3.2963908173686653,
1.547056360695,
8.846687575411822
],
[
3.7436252271382227,
3.7442612676090006,
7.367816410551081
],
[
1.0511163238208208,
1.0165328676720002,
7.428331148274316
],
[
1.3493174050967993,
3.4310543676720004,
6.209573443570606
],
[
3.45767595961464,
1.3297397676090008,
5.972642526379228
],
[
3.9049103693841976,
3.9615778606950003,
4.493771361518487
],
[
0.8959570884510443,
0.867465139305,
4.399867929768385
],
[
1.3431914982206012,
3.499303232391,
2.9209967649076445
],
[
3.451550052738443,
1.397988632328,
2.6840658477162673
],
[
3.7497511340144207,
3.812510132328,
1.4653081430125574
],
[
1.0572422306970188,
1.0847817323910005,
1.5258228807357919
],
[
1.504476640466577,
3.2819866393050003,
0.04695171587505095
]
] |
[
[
4.800867457835242,
0,
-0.2974456549146129
],
[
-2.9569360264474663e-16,
4.829043,
2.9569360264474663e-16
],
[
0,
0,
9.191084946201485
]
] |
[
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.715812
| 0
| 0.050794
| 14
| 14
|
[
"F",
"Mn"
] |
mp-1105310
|
mp-1105310
|
TiCr(BIr)2
|
# generated using pymatgen
data_TiCr(BIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19368400
_cell_length_b 8.58416200
_cell_length_c 8.58518968
_cell_angle_alpha 119.99604031
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCr(BIr)2
_chemical_formula_sum 'Ti3 Cr3 B6 Ir6'
_cell_volume 203.83919766
_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
Ti Ti0 1 0.00000000 0.58954600 0.00000000 1
Ti Ti1 1 0.00000000 0.41032700 0.41035000 1
Ti Ti2 1 0.00000000 0.99997700 0.58965000 1
Cr Cr3 1 0.00000000 0.83040600 0.82968300 1
Cr Cr4 1 0.00000000 0.00072400 0.17031700 1
Cr Cr5 1 0.00000000 0.16957300 0.00000000 1
B B6 1 0.50000000 0.99973400 0.00000000 1
B B7 1 0.50000000 0.79728100 0.00000000 1
B B8 1 0.50000000 0.20283700 0.20278600 1
B B9 1 0.50000000 0.00005200 0.79721400 1
B B10 1 0.00000000 0.33348500 0.66695000 1
B B11 1 0.00000000 0.66653500 0.33305000 1
Ir Ir12 1 0.50000000 0.53850100 0.72329400 1
Ir Ir13 1 0.50000000 0.18478900 0.46168800 1
Ir Ir14 1 0.50000000 0.27659300 0.81536200 1
Ir Ir15 1 0.50000000 0.81520700 0.27670600 1
Ir Ir16 1 0.50000000 0.72310100 0.53831200 1
Ir Ir17 1 0.50000000 0.46123100 0.18463800 1
|
# generated using pymatgen
data_TiCr(BIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58467584
_cell_length_b 8.58467584
_cell_length_c 3.19368400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCr(BIr)2
_chemical_formula_sum 'Ti3 Cr3 B6 Ir6'
_cell_volume 203.83106594
_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
Ti Ti0 1 0.00000000 0.58965000 0.00000000 1.0
Ti Ti1 1 0.58965000 0.00000000 0.00000000 1.0
Ti Ti2 1 0.41035000 0.41035000 0.00000000 1.0
Cr Cr3 1 0.16990350 0.00000000 0.00000000 1.0
Cr Cr4 1 0.83009650 0.83009650 0.00000000 1.0
Cr Cr5 1 0.00000000 0.16990350 0.00000000 1.0
B B6 1 0.00000000 0.00000000 0.50000000 1.0
B B7 1 0.00000000 0.79738500 0.50000000 1.0
B B8 1 0.79738500 0.00000000 0.50000000 1.0
B B9 1 0.20261500 0.20261500 0.50000000 1.0
B B10 1 0.33333333 0.66666667 0.00000000 1.0
B B11 1 0.66666667 0.33333333 0.00000000 1.0
Ir Ir12 1 0.27670600 0.81531100 0.50000000 1.0
Ir Ir13 1 0.53860500 0.72329400 0.50000000 1.0
Ir Ir14 1 0.18468900 0.46139500 0.50000000 1.0
Ir Ir15 1 0.72329400 0.53860500 0.50000000 1.0
Ir Ir16 1 0.46139500 0.18468900 0.50000000 1.0
Ir Ir17 1 0.81531100 0.27670600 0.50000000 1.0
|
[
[
-2.683764581201853e-16,
4.3829201743235595,
-2.53007628928606
],
[
-1.8679137324497374e-16,
3.0505346255757195,
1.7619866818083123
],
[
-4.552151748322413e-16,
7.43422797739201,
0.7707885791551952
],
[
-3.7802210698020273e-16,
6.173569509892917,
3.5592427589660174
],
[
-3.295833669959837e-19,
0.00538250485324344,
1.459096656060047
],
[
-7.719397830332864e-17,
1.2606733362970302,
-0.7277339284858265
],
[
1.5968419999999997,
7.432421418442647,
-4.290425664821931
],
[
1.5968419999999997,
5.927305044059092,
-3.421585006086513
],
[
1.596842,
1.5079711835874856,
0.8704676538999281
],
[
1.596842,
0.0003865887463655509,
6.8440102440559905
],
[
-1.518109242301873e-16,
2.479260540032995,
4.2947189621464075
],
[
-3.0342382530479e-16,
4.955287116514663,
-0.0011823351937449691
],
[
1.5968419999999999,
4.003431278972991,
3.8986029439516843
],
[
1.596842,
1.3737951510027653,
3.1706446376485817
],
[
1.5968419999999999,
2.056302713913208,
5.813019975311689
],
[
1.5968419999999997,
6.060574079969648,
-1.1229421445086791
],
[
1.5968419999999999,
5.375821328570697,
1.5182740774395684
],
[
1.5968419999999999,
3.4289752706717196,
-0.39425158909741215
]
] |
[
[
3.193684,
0,
1.9555674440440579e-16
],
[
-4.552256450220769e-16,
7.434398968568287,
-4.291567221702904
],
[
0,
0,
8.58518968
]
] |
[
22,
22,
22,
24,
24,
24,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.626484
| 0
| 0.067461
| 189
| 189
|
[
"B",
"Cr",
"Ir",
"Ti"
] |
mp-1184757
|
mp-1184757
|
K2CdAu
|
# generated using pymatgen
data_K2CdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87611392
_cell_length_b 5.87611392
_cell_length_c 5.87611392
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CdAu
_chemical_formula_sum 'K2 Cd1 Au1'
_cell_volume 143.46819116
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_K2CdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31008000
_cell_length_b 8.31008000
_cell_length_c 8.31008000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CdAu
_chemical_formula_sum 'K8 Cd4 Au4'
_cell_volume 573.87276456
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd8 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.50000000 0.00000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.6962879767504533,
1.199456731205454,
2.938056959999999
],
[
5.08886393025136,
3.598370193616362,
8.814170879999999
],
[
0,
0,
0
],
[
3.392575953500907,
2.3989134624109085,
5.876113919999999
]
] |
[
[
5.08886393025136,
0,
2.9380569600000004
],
[
1.6962879767504533,
4.797826924821816,
2.93805696
],
[
0,
0,
5.876113919999999
]
] |
[
19,
19,
48,
79
] |
[
1,
1,
1
] | -0.116864
| 0
| 0.053484
| 225
| 225
|
[
"Au",
"Cd",
"K"
] |
mp-1516659
|
mp-1516659
|
BaSmEuSbO6
|
# generated using pymatgen
data_BaSmEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04928139
_cell_length_b 6.04928139
_cell_length_c 6.04928139
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSmEuSbO6
_chemical_formula_sum 'Ba1 Sm1 Eu1 Sb1 O6'
_cell_volume 156.52955901
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 1
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1
Eu Eu2 1 0.25000000 0.25000000 0.25000000 1
Sb Sb3 1 -0.00000000 0.00000000 -0.00000000 1
O O4 1 0.76583933 0.23416067 0.23416067 1
O O5 1 0.23416067 0.76583933 0.76583933 1
O O6 1 0.76583933 0.23416067 0.76583933 1
O O7 1 0.23416067 0.76583933 0.23416067 1
O O8 1 0.76583933 0.76583933 0.23416067 1
O O9 1 0.23416067 0.23416067 0.76583933 1
|
# generated using pymatgen
data_BaSmEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55497578
_cell_length_b 8.55497578
_cell_length_c 8.55497578
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSmEuSbO6
_chemical_formula_sum 'Ba4 Sm4 Eu4 Sb4 O24'
_cell_volume 626.11823700
_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 0.75000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.25000000 0.25000000 1.0
Sm Sm4 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm5 1 0.00000000 0.50000000 0.00000000 1.0
Sm Sm6 1 0.50000000 0.00000000 0.00000000 1.0
Sm Sm7 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu8 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu9 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu10 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu11 1 0.25000000 0.75000000 0.25000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.23416067 1.0
O O17 1 0.00000000 0.00000000 0.76583933 1.0
O O18 1 0.00000000 0.73416067 0.50000000 1.0
O O19 1 0.00000000 0.26583933 0.50000000 1.0
O O20 1 0.76583933 0.00000000 0.00000000 1.0
O O21 1 0.73416067 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.73416067 1.0
O O23 1 0.00000000 0.50000000 0.26583933 1.0
O O24 1 0.00000000 0.23416067 0.00000000 1.0
O O25 1 0.00000000 0.76583933 0.00000000 1.0
O O26 1 0.76583933 0.50000000 0.50000000 1.0
O O27 1 0.73416067 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.73416067 1.0
O O29 1 0.50000000 0.00000000 0.26583933 1.0
O O30 1 0.50000000 0.73416067 0.00000000 1.0
O O31 1 0.50000000 0.26583933 0.00000000 1.0
O O32 1 0.26583933 0.00000000 0.50000000 1.0
O O33 1 0.23416067 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.23416067 1.0
O O35 1 0.50000000 0.50000000 0.76583933 1.0
O O36 1 0.50000000 0.23416067 0.50000000 1.0
O O37 1 0.50000000 0.76583933 0.50000000 1.0
O O38 1 0.26583933 0.50000000 0.00000000 1.0
O O39 1 0.23416067 0.50000000 0.50000000 1.0
|
[
[
1.746277119460149,
1.2348043930011798,
3.0246406950000018
],
[
3.4925542389202953,
2.46960878600236,
6.049281390000001
],
[
5.238831358380441,
3.7044131790035406,
9.073922085
],
[
0,
0,
0
],
[
2.5640959600570636,
3.7826470760683226,
4.441144478300932
],
[
4.421012517783526,
1.156570495936398,
7.657418301699069
],
[
4.421012517783526,
1.156570495936398,
4.441144478300932
],
[
2.5640959600570636,
3.7826470760683226,
7.657418301699069
],
[
5.349470796646757,
3.7826470760683213,
6.04928139
],
[
1.6356376811938336,
1.156570495936398,
6.049281390000001
]
] |
[
[
5.238831358380441,
0,
3.0246406949999995
],
[
1.7462771194601467,
4.939217572004721,
3.0246406950000004
],
[
0,
0,
6.04928139
]
] |
[
56,
62,
63,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.976795
| 0.5839
| 0.064483
| 216
| 216
|
[
"Ba",
"Eu",
"O",
"Sb",
"Sm"
] |
mp-753746
|
mp-753746
|
Rb2O
|
# generated using pymatgen
data_Rb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44257030
_cell_length_b 6.44257030
_cell_length_c 6.44257048
_cell_angle_alpha 39.22487600
_cell_angle_beta 39.22487600
_cell_angle_gamma 39.22487956
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2O
_chemical_formula_sum 'Rb2 O1'
_cell_volume 96.20782921
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26180100 0.26180100 0.26180100 1
Rb Rb1 1 0.73819900 0.73819900 0.73819900 1
O O2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Rb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32497584
_cell_length_b 4.32497584
_cell_length_c 17.81696295
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2O
_chemical_formula_sum 'Rb6 O3'
_cell_volume 288.62349446
_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
Rb Rb0 1 0.00000000 0.00000000 0.26180100 1.0
Rb Rb1 1 0.66666667 0.33333333 0.07153233 1.0
Rb Rb2 1 0.66666667 0.33333333 0.59513433 1.0
Rb Rb3 1 0.33333333 0.66666667 0.40486567 1.0
Rb Rb4 1 0.33333333 0.66666667 0.92846767 1.0
Rb Rb5 1 0.00000000 0.00000000 0.73819900 1.0
O O6 1 0.00000000 0.00000000 0.00000000 1.0
O O7 1 0.66666667 0.33333333 0.33333333 1.0
O O8 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
1.5321768484879459,
0.9596106668976685,
2.1426716714549987
],
[
4.32027157030322,
2.70580950681316,
7.203307787725516
],
[
0,
0,
0
]
] |
[
[
4.074060472822353,
0,
1.4517044895902584
],
[
1.7783879459688126,
3.665420173710829,
1.4517044895902584
],
[
0,
0,
6.44257048
]
] |
[
37,
37,
8
] |
[
1,
1,
1
] | -1.133168
| 0.4836
| 0
| 166
| 166
|
[
"Rb",
"O"
] |
mp-1078680
|
mp-1078680
|
MgSiSb2
|
# generated using pymatgen
data_MgSiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51167337
_cell_length_b 7.51167337
_cell_length_c 7.51167337
_cell_angle_alpha 129.19695377
_cell_angle_beta 129.19695377
_cell_angle_gamma 74.69387262
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSiSb2
_chemical_formula_sum 'Mg2 Si2 Sb4'
_cell_volume 248.00269100
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 0.75000000 0.25000000 0.50000000 1
Si Si2 1 0.50000000 0.50000000 0.00000000 1
Si Si3 1 0.25000000 0.75000000 0.50000000 1
Sb Sb4 1 0.87500000 0.40492100 0.02992100 1
Sb Sb5 1 0.37500000 0.84507900 0.97007900 1
Sb Sb6 1 0.15492100 0.12500000 0.52992100 1
Sb Sb7 1 0.59507900 0.62500000 0.47007900 1
|
# generated using pymatgen
data_MgSiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44440200
_cell_length_b 6.44440200
_cell_length_c 11.94321200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSiSb2
_chemical_formula_sum 'Mg4 Si4 Sb8'
_cell_volume 496.00538243
_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 0.00000000 0.50000000 0.25000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg2 1 0.50000000 0.00000000 0.75000000 1.0
Mg Mg3 1 0.50000000 0.50000000 0.50000000 1.0
Si Si4 1 0.50000000 0.00000000 0.25000000 1.0
Si Si5 1 0.50000000 0.50000000 0.00000000 1.0
Si Si6 1 0.00000000 0.50000000 0.75000000 1.0
Si Si7 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb8 1 0.72007900 0.25000000 0.12500000 1.0
Sb Sb9 1 0.27992100 0.75000000 0.12500000 1.0
Sb Sb10 1 0.25000000 0.27992100 0.87500000 1.0
Sb Sb11 1 0.75000000 0.72007900 0.87500000 1.0
Sb Sb12 1 0.22007900 0.75000000 0.62500000 1.0
Sb Sb13 1 0.77992100 0.25000000 0.62500000 1.0
Sb Sb14 1 0.75000000 0.77992100 0.37500000 1.0
Sb Sb15 1 0.25000000 0.22007900 0.37500000 1.0
|
[
[
0,
0,
0
],
[
4.037857551388816,
1.4178607720885206,
0.9914515001300859
],
[
2.2543328173725383,
2.835721544177041,
-2.7643851850267707
],
[
0.4708080833562614,
4.253582316265562,
0.9914514998163724
],
[
3.9843602253063413,
4.792817453663179,
-2.8770425621662756
],
[
1.6514718181250059,
2.2964864067794246,
-0.278083715400651
],
[
0.08140645837473268,
3.5446519302213013,
3.4777529694612657
],
[
3.300092767684076,
0.708930386044261,
3.6431793079985777
]
] |
[
[
5.821382285405093,
0,
-2.7643851847130576
],
[
-1.3127166506600159,
5.671443088354082,
-2.7643851853404837
],
[
0,
0,
7.51167337
]
] |
[
12,
12,
14,
14,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.135004
| 1.2745
| 0.048019
| 122
| 122
|
[
"Mg",
"Sb",
"Si"
] |
mp-644418
|
mp-644418
|
CaH2CClO3
|
# generated using pymatgen
data_CaH2CClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18781823
_cell_length_b 6.18781823
_cell_length_c 7.10154953
_cell_angle_alpha 58.62058083
_cell_angle_beta 58.62058083
_cell_angle_gamma 74.59625033
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaH2CClO3
_chemical_formula_sum 'Ca2 H4 C2 Cl2 O6'
_cell_volume 198.18231987
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13664500 0.13664500 0.60889700 1
Ca Ca1 1 0.86335500 0.86335500 0.39110300 1
H H2 1 0.17655300 0.64097600 0.02972400 1
H H3 1 0.35902400 0.82344800 0.97027600 1
H H4 1 0.82344800 0.35902400 0.97027600 1
H H5 1 0.64097600 0.17655300 0.02972400 1
C C6 1 0.60393100 0.39606900 0.50000000 1
C C7 1 0.39606900 0.60393100 0.50000000 1
Cl Cl8 1 0.76197400 0.76197400 0.86969800 1
Cl Cl9 1 0.23802600 0.23802600 0.13030200 1
O O10 1 0.56815700 0.20882000 0.49273800 1
O O11 1 0.79118000 0.43184300 0.50726200 1
O O12 1 0.43184300 0.79118000 0.50726200 1
O O13 1 0.20882000 0.56815700 0.49273800 1
O O14 1 0.18603600 0.81396400 0.00000000 1
O O15 1 0.81396400 0.18603600 0.00000000 1
|
# generated using pymatgen
data_CaH2CClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84473601
_cell_length_b 7.49917000
_cell_length_c 7.10154953
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.88676200
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaH2CClO3
_chemical_formula_sum 'Ca4 H8 C4 Cl4 O12'
_cell_volume 396.36464005
_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 0.86335500 0.00000000 0.60889700 1.0
Ca Ca1 1 0.63664500 0.50000000 0.39110300 1.0
Ca Ca2 1 0.36335500 0.50000000 0.60889700 1.0
Ca Ca3 1 0.13664500 0.00000000 0.39110300 1.0
H H4 1 0.59123550 0.23221150 0.02972400 1.0
H H5 1 0.90876450 0.73221150 0.97027600 1.0
H H6 1 0.90876450 0.26778850 0.97027600 1.0
H H7 1 0.59123550 0.76778850 0.02972400 1.0
H H8 1 0.09123550 0.73221150 0.02972400 1.0
H H9 1 0.40876450 0.23221150 0.97027600 1.0
H H10 1 0.40876450 0.76778850 0.97027600 1.0
H H11 1 0.09123550 0.26778850 0.02972400 1.0
C C12 1 0.50000000 0.89606900 0.50000000 1.0
C C13 1 0.00000000 0.60393100 0.50000000 1.0
C C14 1 0.00000000 0.39606900 0.50000000 1.0
C C15 1 0.50000000 0.10393100 0.50000000 1.0
Cl Cl16 1 0.73802600 0.50000000 0.86969800 1.0
Cl Cl17 1 0.76197400 0.00000000 0.13030200 1.0
Cl Cl18 1 0.23802600 0.00000000 0.86969800 1.0
Cl Cl19 1 0.26197400 0.50000000 0.13030200 1.0
O O20 1 0.61151150 0.82033150 0.49273800 1.0
O O21 1 0.38848850 0.82033150 0.50726200 1.0
O O22 1 0.88848850 0.67966850 0.50726200 1.0
O O23 1 0.11151150 0.67966850 0.49273800 1.0
O O24 1 0.00000000 0.81396400 0.00000000 1.0
O O25 1 0.00000000 0.18603600 0.00000000 1.0
O O26 1 0.11151150 0.32033150 0.49273800 1.0
O O27 1 0.88848850 0.32033150 0.50726200 1.0
O O28 1 0.38848850 0.17966850 0.50726200 1.0
O O29 1 0.61151150 0.17966850 0.49273800 1.0
O O30 1 0.50000000 0.31396400 0.00000000 1.0
O O31 1 0.50000000 0.68603600 0.00000000 1.0
|
[
[
1.1048575873678579,
0.7218441288231074,
1.7002141798660078
],
[
2.0457138760493594,
4.560779668777299,
0.563914768745796
],
[
2.8937465496394217,
3.386035071290718,
3.2504966140396117
],
[
1.7200201912215354,
4.349966000886459,
-2.9788111780459543
],
[
0.2568191898954573,
1.8965887263096883,
-0.986365314626786
],
[
1.4305486988848084,
0.9326630793377445,
5.242938187314723
],
[
4.109784857360294,
2.0922835248917955,
0.4025429256328084
],
[
-0.9592133939430763,
3.1903402727086108,
1.8615860229789962
],
[
0.14747015390122148,
4.025221985552772,
-1.489559927542792
],
[
3.003101309515994,
1.2574018120476342,
3.753688876154597
],
[
4.837967745344286,
1.1031175014149168,
0.7121110274991254
],
[
2.904369156955178,
2.281264108627152,
0.7428243947650139
],
[
-1.687396281927069,
4.179506296185489,
1.5520179211126777
],
[
0.2462023064620385,
3.0013596889732543,
1.5213045538467898
],
[
2.5644517506489306,
4.299865596790017,
-3.4920228170209104
],
[
0.5861197127682851,
0.9827582008103892,
5.7561517656327155
]
] |
[
[
5.723882336832199,
0,
-2.3508010212735364
],
[
-2.573310873414983,
5.282623797600406,
-1.9393430354917638
],
[
0,
0,
6.554273005377104
]
] |
[
20,
20,
1,
1,
1,
1,
6,
6,
17,
17,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.996504
| 3.5861
| 0.015833
| 12
| 12
|
[
"C",
"Ca",
"Cl",
"H",
"O"
] |
mp-30045
|
mp-30045
|
CoGe2
|
# generated using pymatgen
data_CoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15815487
_cell_length_b 6.15815487
_cell_length_c 5.67677800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 125.12634772
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoGe2
_chemical_formula_sum 'Co4 Ge8'
_cell_volume 176.07410101
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.38319600 0.61680400 0.00000000 1
Co Co1 1 0.88319600 0.11680400 0.50000000 1
Co Co2 1 0.61680400 0.38319600 0.00000000 1
Co Co3 1 0.11680400 0.88319600 0.50000000 1
Ge Ge4 1 0.34113300 0.34113300 0.65883400 1
Ge Ge5 1 0.65886700 0.65886700 0.34116600 1
Ge Ge6 1 0.15886700 0.15886700 0.15883400 1
Ge Ge7 1 0.84113300 0.84113300 0.84116600 1
Ge Ge8 1 0.99897800 0.49897800 0.75000000 1
Ge Ge9 1 0.50102200 0.00102200 0.25000000 1
Ge Ge10 1 0.00102200 0.50102200 0.25000000 1
Ge Ge11 1 0.49897800 0.99897800 0.75000000 1
|
# generated using pymatgen
data_CoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67499000
_cell_length_b 10.93096401
_cell_length_c 5.67677800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoGe2
_chemical_formula_sum 'Co8 Ge16'
_cell_volume 352.14820234
_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
Co Co0 1 0.50000000 0.38319600 0.50000000 1.0
Co Co1 1 0.00000000 0.38319600 0.00000000 1.0
Co Co2 1 0.00000000 0.11680400 0.50000000 1.0
Co Co3 1 0.50000000 0.11680400 0.00000000 1.0
Co Co4 1 0.00000000 0.88319600 0.50000000 1.0
Co Co5 1 0.50000000 0.88319600 0.00000000 1.0
Co Co6 1 0.50000000 0.61680400 0.50000000 1.0
Co Co7 1 0.00000000 0.61680400 0.00000000 1.0
Ge Ge8 1 0.84113300 0.00000000 0.15883400 1.0
Ge Ge9 1 0.15886700 0.00000000 0.84116600 1.0
Ge Ge10 1 0.65886700 0.00000000 0.65883400 1.0
Ge Ge11 1 0.34113300 0.00000000 0.34116600 1.0
Ge Ge12 1 0.24897800 0.25000000 0.25000000 1.0
Ge Ge13 1 0.75102200 0.25000000 0.75000000 1.0
Ge Ge14 1 0.25102200 0.25000000 0.75000000 1.0
Ge Ge15 1 0.74897800 0.25000000 0.25000000 1.0
Ge Ge16 1 0.34113300 0.50000000 0.15883400 1.0
Ge Ge17 1 0.65886700 0.50000000 0.84116600 1.0
Ge Ge18 1 0.15886700 0.50000000 0.65883400 1.0
Ge Ge19 1 0.84113300 0.50000000 0.34116600 1.0
Ge Ge20 1 0.74897800 0.75000000 0.25000000 1.0
Ge Ge21 1 0.25102200 0.75000000 0.75000000 1.0
Ge Ge22 1 0.75102200 0.75000000 0.75000000 1.0
Ge Ge23 1 0.24897800 0.75000000 0.25000000 1.0
|
[
[
1.9300294224972308,
8.171689414871264e-32,
3.7175540637090956
],
[
4.448361323792171,
2.838389,
2.410120578730203
],
[
3.1066343800926473,
1.516885852708802e-31,
-0.17426616366688183
],
[
0.5883024787977094,
2.838389,
1.133167321312011
],
[
1.7181722329688942,
3.740054356852,
-0.8920174140626091
],
[
3.318491569620986,
1.936723643148,
-1.7228495558951766
],
[
0.8001596683260467,
0.901665356852,
-0.4154160709162836
],
[
4.236504134263834,
4.775112643147999,
-2.1994508990415027
],
[
5.031516332183633,
4.257583499999999,
0.4668828590855117
],
[
2.523479371701186,
1.4191945,
1.7689715559778094
],
[
0.005147470406247383,
1.4191945,
3.076405040956703
],
[
2.5131844308886944,
4.257583499999999,
1.7743163440644034
]
] |
[
[
5.036663802589879,
0,
-2.614866969957787
],
[
2.173393456155713e-15,
5.676778,
3.4760240035850566e-16
],
[
0,
0,
6.15815487
]
] |
[
27,
27,
27,
27,
32,
32,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.153152
| 0
| 0
| 64
| 64
|
[
"Co",
"Ge"
] |
mp-1229140
|
mp-1229140
|
Ag2SnBiSe4
|
# generated using pymatgen
data_Ag2SnBiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.82813587
_cell_length_b 13.82813587
_cell_length_c 13.82813618
_cell_angle_alpha 17.14541510
_cell_angle_beta 17.14541510
_cell_angle_gamma 17.14541564
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2SnBiSe4
_chemical_formula_sum 'Ag2 Sn1 Bi1 Se4'
_cell_volume 200.49264645
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50655900 0.50655900 0.50655900 1
Ag Ag1 1 0.24174100 0.24174100 0.24174100 1
Sn Sn2 1 0.75671500 0.75671500 0.75671500 1
Bi Bi3 1 0.99610200 0.99610200 0.99610200 1
Se Se4 1 0.87467200 0.87467200 0.87467200 1
Se Se5 1 0.62066900 0.62066900 0.62066900 1
Se Se6 1 0.37451700 0.37451700 0.37451700 1
Se Se7 1 0.12902600 0.12902600 0.12902600 1
|
# generated using pymatgen
data_Ag2SnBiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12256392
_cell_length_b 4.12256392
_cell_length_c 40.86526031
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2SnBiSe4
_chemical_formula_sum 'Ag6 Sn3 Bi3 Se12'
_cell_volume 601.47793091
_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 0.33333333 0.66666667 0.17322567 1.0
Ag Ag1 1 0.00000000 0.00000000 0.24174100 1.0
Ag Ag2 1 0.00000000 0.00000000 0.50655900 1.0
Ag Ag3 1 0.66666667 0.33333333 0.57507433 1.0
Ag Ag4 1 0.66666667 0.33333333 0.83989233 1.0
Ag Ag5 1 0.33333333 0.66666667 0.90840767 1.0
Sn Sn6 1 0.66666667 0.33333333 0.09004833 1.0
Sn Sn7 1 0.33333333 0.66666667 0.42338167 1.0
Sn Sn8 1 0.00000000 0.00000000 0.75671500 1.0
Bi Bi9 1 0.66666667 0.33333333 0.32943533 1.0
Bi Bi10 1 0.33333333 0.66666667 0.66276867 1.0
Bi Bi11 1 0.00000000 0.00000000 0.99610200 1.0
Se Se12 1 0.66666667 0.33333333 0.20800533 1.0
Se Se13 1 0.33333333 0.66666667 0.28733567 1.0
Se Se14 1 0.33333333 0.66666667 0.04118367 1.0
Se Se15 1 0.00000000 0.00000000 0.12902600 1.0
Se Se16 1 0.33333333 0.66666667 0.54133867 1.0
Se Se17 1 0.00000000 0.00000000 0.62066900 1.0
Se Se18 1 0.00000000 0.00000000 0.37451700 1.0
Se Se19 1 0.66666667 0.33333333 0.46235933 1.0
Se Se20 1 0.00000000 0.00000000 0.87467200 1.0
Se Se21 1 0.66666667 0.33333333 0.95400233 1.0
Se Se22 1 0.66666667 0.33333333 0.70785033 1.0
Se Se23 1 0.33333333 0.66666667 0.79569267 1.0
|
[
[
3.074021428249652,
1.8016768889833255,
7.264560796409001
],
[
1.4669900526621757,
0.8597994958528387,
4.096766793424987
],
[
4.592077379096877,
2.6914059903131062,
11.022578790962346
],
[
6.044782330828856,
3.5428330213658596,
1.385970506293912
],
[
5.307892013941079,
3.1109433014531827,
6.274178069809425
],
[
3.766490785575388,
2.207531586662938,
2.671022419790739
],
[
2.272732856871114,
1.3320435002267612,
12.579958170218731
],
[
0.7829861650890411,
0.45890639052501786,
8.634148952048482
]
] |
[
[
4.076504522775574,
0,
0.6145275693678929
],
[
1.9919325758637783,
3.5566970263746676,
0.6145275693678929
],
[
0,
0,
13.82813618
]
] |
[
47,
47,
50,
83,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.455068
| 0
| 0.063997
| 160
| 160
|
[
"Ag",
"Bi",
"Se",
"Sn"
] |
mp-31498
|
mp-31498
|
BaPt
|
# generated using pymatgen
data_BaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17507129
_cell_length_b 5.17507129
_cell_length_c 5.46756900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999094
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPt
_chemical_formula_sum 'Ba2 Pt2'
_cell_volume 126.81120161
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.75000000 1
Ba Ba1 1 0.33333300 0.66666700 0.25000000 1
Pt Pt2 1 0.00000000 0.00000000 0.50000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_BaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17507129
_cell_length_b 5.17507129
_cell_length_c 5.46756900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPt
_chemical_formula_sum 'Ba2 Pt2'
_cell_volume 126.81118997
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.75000000 1.0
Ba Ba1 1 0.33333333 0.66666667 0.25000000 1.0
Pt Pt2 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
9.9272175669911e-16,
2.9878286659707256,
1.3668922500000007
],
[
2.5875359993419145,
1.4939143329853626,
4.100676750000001
],
[
0,
0,
2.7337845
],
[
0,
0,
0
]
] |
[
[
5.175071998683829,
0,
1.4659785853336054e-15
],
[
-2.587535999341913,
4.481742998956088,
3.168817245328932e-16
],
[
0,
0,
5.467569
]
] |
[
56,
56,
78,
78
] |
[
1,
1,
1
] | -0.749077
| 0
| 0
| 194
| 194
|
[
"Ba",
"Pt"
] |
mp-1187175
|
mp-1187175
|
SrCaEu2
|
# generated using pymatgen
data_SrCaEu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34387496
_cell_length_b 6.34387496
_cell_length_c 6.34387496
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaEu2
_chemical_formula_sum 'Sr1 Ca1 Eu2'
_cell_volume 180.52977635
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1
Eu Eu2 1 0.25000000 0.25000000 0.25000000 1
Eu Eu3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_SrCaEu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97159401
_cell_length_b 8.97159401
_cell_length_c 8.97159401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaEu2
_chemical_formula_sum 'Sr4 Ca4 Eu8'
_cell_volume 722.11910695
_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
Ca Ca4 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca5 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca6 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca7 1 0.50000000 0.00000000 0.00000000 1.0
Eu Eu8 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu9 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu10 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu11 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu12 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu13 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu14 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.6626379158613265,
2.5898761073365066,
6.343874960000001
],
[
5.493956873791989,
3.8848141610047606,
9.515812440000001
],
[
1.8313189579306626,
1.2949380536682529,
3.171937479999998
]
] |
[
[
5.493956873791989,
0,
3.171937480000001
],
[
1.831318957930662,
5.179752214673014,
3.1719374800000004
],
[
0,
0,
6.343874959999999
]
] |
[
38,
20,
63,
63
] |
[
1,
1,
1
] | 0.059756
| 0
| 0.059756
| 225
| 225
|
[
"Ca",
"Eu",
"Sr"
] |
mvc-9276
|
mvc-9276
|
CaPr(CuO3)2
|
# generated using pymatgen
data_CaPr(CuO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43936700
_cell_length_b 5.46040600
_cell_length_c 7.64087300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPr(CuO3)2
_chemical_formula_sum 'Ca2 Pr2 Cu4 O12'
_cell_volume 226.94273194
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49071500 0.20541200 0.00000000 1
Ca Ca1 1 0.99071500 0.79458800 0.50000000 1
Pr Pr2 1 0.00796200 0.71253800 0.00000000 1
Pr Pr3 1 0.50796200 0.28746200 0.50000000 1
Cu Cu4 1 0.00031400 0.24914600 0.75027400 1
Cu Cu5 1 0.00031400 0.24914600 0.24972600 1
Cu Cu6 1 0.50031400 0.75085400 0.25027400 1
Cu Cu7 1 0.50031400 0.75085400 0.74972600 1
O O8 1 0.07083600 0.23281800 0.50000000 1
O O9 1 0.22021600 0.96989200 0.78720300 1
O O10 1 0.22021600 0.96989200 0.21279700 1
O O11 1 0.28379800 0.46661000 0.20874100 1
O O12 1 0.28379800 0.46661000 0.79125900 1
O O13 1 0.42186800 0.73621500 0.50000000 1
O O14 1 0.57083600 0.76718200 0.00000000 1
O O15 1 0.72021600 0.03010800 0.71279700 1
O O16 1 0.72021600 0.03010800 0.28720300 1
O O17 1 0.78379800 0.53339000 0.70874100 1
O O18 1 0.78379800 0.53339000 0.29125900 1
O O19 1 0.92186800 0.26378500 0.00000000 1
|
# generated using pymatgen
data_CaPr(CuO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43936700
_cell_length_b 5.46040600
_cell_length_c 7.64087300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPr(CuO3)2
_chemical_formula_sum 'Ca2 Pr2 Cu4 O12'
_cell_volume 226.94273194
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49071500 0.20541200 0.00000000 1.0
Ca Ca1 1 0.99071500 0.79458800 0.50000000 1.0
Pr Pr2 1 0.00796200 0.71253800 0.00000000 1.0
Pr Pr3 1 0.50796200 0.28746200 0.50000000 1.0
Cu Cu4 1 0.00031400 0.24914600 0.24972600 1.0
Cu Cu5 1 0.00031400 0.24914600 0.75027400 1.0
Cu Cu6 1 0.50031400 0.75085400 0.74972600 1.0
Cu Cu7 1 0.50031400 0.75085400 0.25027400 1.0
O O8 1 0.07083600 0.23281800 0.50000000 1.0
O O9 1 0.22021600 0.96989200 0.21279700 1.0
O O10 1 0.22021600 0.96989200 0.78720300 1.0
O O11 1 0.28379800 0.46661000 0.79125900 1.0
O O12 1 0.28379800 0.46661000 0.20874100 1.0
O O13 1 0.42186800 0.73621500 0.50000000 1.0
O O14 1 0.57083600 0.76718200 0.00000000 1.0
O O15 1 0.72021600 0.03010800 0.28720300 1.0
O O16 1 0.72021600 0.03010800 0.71279700 1.0
O O17 1 0.78379800 0.53339000 0.29125900 1.0
O O18 1 0.78379800 0.53339000 0.70874100 1.0
O O19 1 0.92186800 0.26378500 0.00000000 1.0
|
[
[
2.669178977405,
1.121632917272,
2.3212028264929504e-16
],
[
5.388862477405,
4.338773082727999,
3.8204365000000005
],
[
0.04330824005399977,
3.890746770428,
2.408913938128194e-16
],
[
2.762991740054,
1.569659229572,
3.8204365000000005
],
[
0.0017079612379999167,
1.360438313276,
5.732748349202
],
[
0.0017079612379999167,
1.360438313276,
1.908124650798
],
[
2.7213914612379995,
4.099967686724,
1.9123118492020004
],
[
2.7213914612379995,
4.099967686724,
5.728561150798001
],
[
0.3853030008119999,
1.271280804108,
3.8204365
],
[
1.1978356432719997,
5.296004096152,
6.014918148219
],
[
1.1978356432719997,
5.296004096152,
1.6259548517810003
],
[
1.5436814758659998,
2.54788004366,
1.5949634708930003
],
[
1.5436814758659998,
2.54788004366,
6.045909529107001
],
[
2.2946948775559997,
4.0200328032899995,
3.8204365000000005
],
[
3.1049865008119997,
4.189125195892,
4.466355270995912e-16
],
[
3.9175191432719996,
0.164401903848,
5.446391351781
],
[
3.9175191432719996,
0.164401903848,
2.194481648219
],
[
4.263364975866,
2.91252595634,
5.4153999708930005
],
[
4.263364975866,
2.91252595634,
2.2254730291070004
],
[
5.014378377556,
1.44037319671,
3.952395427358098e-16
]
] |
[
[
5.439367,
0,
3.3306516929688703e-16
],
[
-3.3435343649725013e-16,
5.460406,
3.3435343649725013e-16
],
[
0,
0,
7.640873
]
] |
[
20,
20,
59,
59,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.081844
| 0
| 0.049101
| 31
| 31
|
[
"Ca",
"Cu",
"O",
"Pr"
] |
mp-1214261
|
mp-1214261
|
BiPb3Au
|
# generated using pymatgen
data_BiPb3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.51087400
_cell_length_b 11.51087400
_cell_length_c 4.50053000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiPb3Au
_chemical_formula_sum 'Bi4 Pb12 Au4'
_cell_volume 596.32121621
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.70589800 0.29410200 0.00000000 1
Bi Bi1 1 0.29410200 0.70589800 0.00000000 1
Bi Bi2 1 0.79410200 0.79410200 0.50000000 1
Bi Bi3 1 0.20589800 0.20589800 0.50000000 1
Pb Pb4 1 0.39204800 0.39204800 0.00000000 1
Pb Pb5 1 0.60795200 0.60795200 0.00000000 1
Pb Pb6 1 0.89204800 0.10795200 0.50000000 1
Pb Pb7 1 0.10795200 0.89204800 0.50000000 1
Pb Pb8 1 0.33773600 0.00138800 0.00000000 1
Pb Pb9 1 0.66226400 0.99861200 0.00000000 1
Pb Pb10 1 0.50138800 0.16226400 0.50000000 1
Pb Pb11 1 0.83773600 0.49861200 0.50000000 1
Pb Pb12 1 0.49861200 0.83773600 0.50000000 1
Pb Pb13 1 0.16226400 0.50138800 0.50000000 1
Pb Pb14 1 0.00138800 0.33773600 0.00000000 1
Pb Pb15 1 0.99861200 0.66226400 0.00000000 1
Au Au16 1 0.08715100 0.08715100 0.00000000 1
Au Au17 1 0.91284900 0.91284900 0.00000000 1
Au Au18 1 0.58715100 0.41284900 0.50000000 1
Au Au19 1 0.41284900 0.58715100 0.50000000 1
|
# generated using pymatgen
data_BiPb3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.51087400
_cell_length_b 11.51087400
_cell_length_c 4.50053000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiPb3Au
_chemical_formula_sum 'Bi4 Pb12 Au4'
_cell_volume 596.32121621
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.29410200 0.70589800 0.00000000 1.0
Bi Bi1 1 0.70589800 0.29410200 0.00000000 1.0
Bi Bi2 1 0.79410200 0.79410200 0.50000000 1.0
Bi Bi3 1 0.20589800 0.20589800 0.50000000 1.0
Pb Pb4 1 0.39204800 0.39204800 0.00000000 1.0
Pb Pb5 1 0.60795200 0.60795200 0.00000000 1.0
Pb Pb6 1 0.10795200 0.89204800 0.50000000 1.0
Pb Pb7 1 0.89204800 0.10795200 0.50000000 1.0
Pb Pb8 1 0.00138800 0.33773600 0.00000000 1.0
Pb Pb9 1 0.99861200 0.66226400 0.00000000 1.0
Pb Pb10 1 0.16226400 0.50138800 0.50000000 1.0
Pb Pb11 1 0.49861200 0.83773600 0.50000000 1.0
Pb Pb12 1 0.83773600 0.49861200 0.50000000 1.0
Pb Pb13 1 0.50138800 0.16226400 0.50000000 1.0
Pb Pb14 1 0.33773600 0.00138800 0.00000000 1.0
Pb Pb15 1 0.66226400 0.99861200 0.00000000 1.0
Au Au16 1 0.08715100 0.08715100 0.00000000 1.0
Au Au17 1 0.91284900 0.91284900 0.00000000 1.0
Au Au18 1 0.41284900 0.58715100 0.50000000 1.0
Au Au19 1 0.58715100 0.41284900 0.50000000 1.0
|
[
[
-4.975435580314463e-16,
8.125502934852,
3.385371065148
],
[
-2.0729419194297819e-16,
3.385371065148,
8.125502934852
],
[
2.250265,
9.140808065147999,
9.140808065148
],
[
2.2502650000000006,
2.3700659348519997,
2.370065934852
],
[
-2.763302302019732e-16,
4.512815129952,
4.512815129952001
],
[
-4.2850751977245133e-16,
6.998058870048,
6.998058870048
],
[
2.250265,
10.268252129952,
1.242621870048001
],
[
2.2502650000000006,
1.242621870048,
10.268252129952
],
[
4.50053,
3.8876365412639995,
0.01597709311200051
],
[
4.5005299999999995,
7.623237458736001,
11.494896906888002
],
[
2.2502649999999997,
5.771414093111999,
1.8678004587360002
],
[
2.2502649999999997,
9.643073541264002,
5.739459906888
],
[
2.2502649999999997,
5.7394599068879995,
9.643073541264002
],
[
2.250265,
1.8678004587359998,
5.771414093111999
],
[
-9.783147969644788e-19,
0.015977093111999997,
3.8876365412639995
],
[
4.5005299999999995,
11.494896906888002,
7.623237458736
],
[
4.50053,
1.003184179974,
1.0031841799740004
],
[
-6.434104352264035e-16,
10.507689820026002,
10.507689820026002
],
[
2.250265,
6.758621179973999,
4.752252820026001
],
[
2.250265,
4.752252820026001,
6.758621179974
]
] |
[
[
4.50053,
0,
2.755779829483319e-16
],
[
-7.048377499744245e-16,
11.510874,
7.048377499744245e-16
],
[
0,
0,
11.510874
]
] |
[
83,
83,
83,
83,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.037769
| 0
| 0.012226
| 136
| 136
|
[
"Au",
"Bi",
"Pb"
] |
mp-752558
|
mp-752558
|
Na2NiO2
|
# generated using pymatgen
data_Na2NiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52341800
_cell_length_b 5.52341800
_cell_length_c 5.52341800
_cell_angle_alpha 149.88702553
_cell_angle_beta 131.34169245
_cell_angle_gamma 58.29229922
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2NiO2
_chemical_formula_sum 'Na2 Ni1 O2'
_cell_volume 63.00168714
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32114200 0.32114200 0.00000000 1
Na Na1 1 0.67885800 0.67885800 0.00000000 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.13078400 0.63078400 0.50000000 1
O O4 1 0.86921600 0.36921600 0.50000000 1
|
# generated using pymatgen
data_Na2NiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86965000
_cell_length_b 4.55105400
_cell_length_c 9.64808800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2NiO2
_chemical_formula_sum 'Na4 Ni2 O4'
_cell_volume 126.00337418
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17885800 1.0
Na Na1 1 0.00000000 0.00000000 0.32114200 1.0
Na Na2 1 0.00000000 0.00000000 0.67885800 1.0
Na Na3 1 0.50000000 0.50000000 0.82114200 1.0
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.00000000 0.50000000 0.36921600 1.0
O O7 1 0.50000000 0.00000000 0.13078400 1.0
O O8 1 0.50000000 0.00000000 0.86921600 1.0
O O9 1 0.00000000 0.50000000 0.63078400 1.0
|
[
[
1.5388126372208686,
2.794251243924189,
0.19694442782394347
],
[
0.7279539578857204,
1.3218543980866426,
2.7060867380162525
],
[
0,
0,
0
],
[
0.5847420622951868,
3.5777848817260867,
2.173712670291551
],
[
1.6820245328114014,
0.5383207602847446,
0.7293184955486439
]
] |
[
[
2.7711354608739627,
0,
-0.7454524643131994
],
[
-0.5043688657673744,
4.116105642010831,
-1.8749343698466054
],
[
0,
0,
5.523418
]
] |
[
11,
11,
28,
8,
8
] |
[
1,
1,
1
] | -1.296256
| 2.0404
| 0.054085
| 71
| 71
|
[
"Na",
"Ni",
"O"
] |
mp-571648
|
mp-571648
|
Rb2MnCl6
|
# generated using pymatgen
data_Rb2MnCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18360386
_cell_length_b 7.18360386
_cell_length_c 7.18360386
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MnCl6
_chemical_formula_sum 'Rb2 Mn1 Cl6'
_cell_volume 262.12722319
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.77413000 0.22587000 0.77413000 1
Cl Cl4 1 0.22587000 0.77413000 0.22587000 1
Cl Cl5 1 0.77413000 0.77413000 0.22587000 1
Cl Cl6 1 0.22587000 0.77413000 0.77413000 1
Cl Cl7 1 0.77413000 0.22587000 0.22587000 1
Cl Cl8 1 0.22587000 0.22587000 0.77413000 1
|
# generated using pymatgen
data_Rb2MnCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.15915001
_cell_length_b 10.15915001
_cell_length_c 10.15915001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MnCl6
_chemical_formula_sum 'Rb8 Mn4 Cl24'
_cell_volume 1048.50889445
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn8 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn9 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn10 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.00000000 0.50000000 0.27413000 1.0
Cl Cl13 1 0.00000000 0.50000000 0.72587000 1.0
Cl Cl14 1 0.77413000 0.00000000 0.00000000 1.0
Cl Cl15 1 0.00000000 0.77413000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22587000 0.00000000 1.0
Cl Cl17 1 0.72587000 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.00000000 0.77413000 1.0
Cl Cl19 1 0.00000000 0.00000000 0.22587000 1.0
Cl Cl20 1 0.77413000 0.50000000 0.50000000 1.0
Cl Cl21 1 0.00000000 0.27413000 0.50000000 1.0
Cl Cl22 1 0.00000000 0.72587000 0.50000000 1.0
Cl Cl23 1 0.72587000 0.00000000 0.50000000 1.0
Cl Cl24 1 0.50000000 0.50000000 0.77413000 1.0
Cl Cl25 1 0.50000000 0.50000000 0.22587000 1.0
Cl Cl26 1 0.27413000 0.00000000 0.50000000 1.0
Cl Cl27 1 0.50000000 0.77413000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22587000 0.50000000 1.0
Cl Cl29 1 0.22587000 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.00000000 0.27413000 1.0
Cl Cl31 1 0.50000000 0.00000000 0.72587000 1.0
Cl Cl32 1 0.27413000 0.50000000 0.00000000 1.0
Cl Cl33 1 0.50000000 0.27413000 0.00000000 1.0
Cl Cl34 1 0.50000000 0.72587000 0.00000000 1.0
Cl Cl35 1 0.22587000 0.00000000 0.00000000 1.0
|
[
[
6.221183433483952,
4.399040992821912,
10.775405789999997
],
[
2.073727811161318,
1.4663469976073065,
3.5918019300000017
],
[
0,
0,
0
],
[
5.284397632069938,
1.3248151853982488,
5.214362533858199
],
[
3.010513612575329,
4.54057280503097,
9.152845186141798
],
[
6.421339641817241,
4.54057280503097,
7.183603859999998
],
[
5.284397632069938,
1.3248151853982488,
9.152845186141798
],
[
3.0105136125753296,
4.54057280503097,
5.214362533858199
],
[
1.8735716028280258,
1.3248151853982475,
7.183603859999998
]
] |
[
[
6.221183433483953,
0,
3.591801929999999
],
[
2.073727811161316,
5.865387990429215,
3.5918019299999986
],
[
0,
0,
7.183603859999999
]
] |
[
37,
37,
25,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.839558
| 1.286
| 0
| 225
| 225
|
[
"Rb",
"Mn",
"Cl"
] |
mp-1079785
|
mp-1079785
|
Y2CdGe2
|
# generated using pymatgen
data_Y2CdGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32197600
_cell_length_b 7.32197600
_cell_length_c 4.23495600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2CdGe2
_chemical_formula_sum 'Y4 Cd2 Ge4'
_cell_volume 227.04163443
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67788100 0.17788100 0.50000000 1
Y Y1 1 0.32211900 0.82211900 0.50000000 1
Y Y2 1 0.17788100 0.32211900 0.50000000 1
Y Y3 1 0.82211900 0.67788100 0.50000000 1
Cd Cd4 1 0.50000000 0.50000000 0.00000000 1
Cd Cd5 1 0.00000000 0.00000000 0.00000000 1
Ge Ge6 1 0.12224900 0.62224900 0.00000000 1
Ge Ge7 1 0.87775100 0.37775100 0.00000000 1
Ge Ge8 1 0.62224900 0.87775100 0.00000000 1
Ge Ge9 1 0.37775100 0.12224900 0.00000000 1
|
# generated using pymatgen
data_Y2CdGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32197600
_cell_length_b 7.32197600
_cell_length_c 4.23495600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2CdGe2
_chemical_formula_sum 'Y4 Cd2 Ge4'
_cell_volume 227.04163443
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17788100 0.67788100 0.50000000 1.0
Y Y1 1 0.82211900 0.32211900 0.50000000 1.0
Y Y2 1 0.32211900 0.17788100 0.50000000 1.0
Y Y3 1 0.67788100 0.82211900 0.50000000 1.0
Cd Cd4 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge6 1 0.62224900 0.12224900 0.00000000 1.0
Ge Ge7 1 0.37775100 0.87775100 0.00000000 1.0
Ge Ge8 1 0.87775100 0.62224900 0.00000000 1.0
Ge Ge9 1 0.12224900 0.37775100 0.00000000 1.0
|
[
[
2.1174779999999997,
4.963428412856,
1.3024404128560005
],
[
2.117478,
2.358547587144,
6.019535587144
],
[
2.1174780000000006,
1.302440412856,
2.3585475871440003
],
[
2.117478,
6.019535587144,
4.9634284128560004
],
[
4.234956,
3.660988,
3.6609880000000006
],
[
0,
0,
0
],
[
4.234956,
0.895104244024,
4.556092244024001
],
[
4.234956,
6.426871755976,
2.7658837559760006
],
[
4.234956,
4.556092244024001,
6.426871755976001
],
[
4.234956,
2.765883755976,
0.8951042440240006
]
] |
[
[
4.234956,
0,
2.5931626549649394e-16
],
[
-4.48341723591687e-16,
7.321976,
4.48341723591687e-16
],
[
0,
0,
7.321976
]
] |
[
39,
39,
39,
39,
48,
48,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.737424
| 0
| 0
| 127
| 127
|
[
"Cd",
"Ge",
"Y"
] |
mp-1215327
|
mp-1215327
|
ZrAlIr
|
# generated using pymatgen
data_ZrAlIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34863297
_cell_length_b 5.34863297
_cell_length_c 8.29006800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.44945055
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAlIr
_chemical_formula_sum 'Zr4 Al4 Ir4'
_cell_volume 206.51757702
_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 0.33463700 0.66536300 0.20818700 1
Zr Zr1 1 0.67023100 0.32976900 0.32250100 1
Zr Zr2 1 0.67023100 0.32976900 0.67749900 1
Zr Zr3 1 0.33463700 0.66536300 0.79181300 1
Al Al4 1 0.99442100 0.00557900 0.25471600 1
Al Al5 1 0.99442100 0.00557900 0.74528400 1
Al Al6 1 0.82879700 0.65521900 0.00000000 1
Al Al7 1 0.34478100 0.17120300 0.00000000 1
Ir Ir8 1 0.83048500 0.16951500 0.00000000 1
Ir Ir9 1 0.16952700 0.33797700 0.50000000 1
Ir Ir10 1 0.66202300 0.83047300 0.50000000 1
Ir Ir11 1 0.16620100 0.83379900 0.50000000 1
|
# generated using pymatgen
data_ZrAlIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39308000
_cell_length_b 9.23829999
_cell_length_c 8.29006800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAlIr
_chemical_formula_sum 'Zr8 Al8 Ir8'
_cell_volume 413.03515339
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.83463700 0.79181300 1.0
Zr Zr1 1 0.50000000 0.17023100 0.67749900 1.0
Zr Zr2 1 0.50000000 0.17023100 0.32250100 1.0
Zr Zr3 1 0.50000000 0.83463700 0.20818700 1.0
Zr Zr4 1 0.00000000 0.33463700 0.79181300 1.0
Zr Zr5 1 0.00000000 0.67023100 0.67749900 1.0
Zr Zr6 1 0.00000000 0.67023100 0.32250100 1.0
Zr Zr7 1 0.00000000 0.33463700 0.20818700 1.0
Al Al8 1 0.50000000 0.49442100 0.74528400 1.0
Al Al9 1 0.50000000 0.49442100 0.25471600 1.0
Al Al10 1 0.74200800 0.08678900 0.00000000 1.0
Al Al11 1 0.25799200 0.08678900 0.00000000 1.0
Al Al12 1 0.00000000 0.99442100 0.74528400 1.0
Al Al13 1 0.00000000 0.99442100 0.25471600 1.0
Al Al14 1 0.24200800 0.58678900 0.00000000 1.0
Al Al15 1 0.75799200 0.58678900 0.00000000 1.0
Ir Ir16 1 0.50000000 0.33048500 0.00000000 1.0
Ir Ir17 1 0.25375200 0.91577500 0.50000000 1.0
Ir Ir18 1 0.74624800 0.91577500 0.50000000 1.0
Ir Ir19 1 0.50000000 0.66620100 0.50000000 1.0
Ir Ir20 1 0.00000000 0.83048500 0.00000000 1.0
Ir Ir21 1 0.75375200 0.41577500 0.50000000 1.0
Ir Ir22 1 0.24624800 0.41577500 0.50000000 1.0
Ir Ir23 1 0.00000000 0.16620100 0.50000000 1.0
|
[
[
2.678792652337501,
1.558583551201116,
6.564183613284
],
[
0.001317084586090255,
3.121624363429851,
5.616512779932001
],
[
0.001317084586090255,
3.121624363429851,
2.6735552200680006
],
[
2.678792652337501,
1.558583551201116,
1.7258843867160003
],
[
-2.585173747518565,
4.63155064612988,
6.178455039312
],
[
-2.585173747518565,
4.63155064612988,
2.1116129606880008
],
[
1.3250510874890027,
3.8601510636445786,
4.860290596411151e-16
],
[
0.00903666145107157,
1.6058295865868741,
1.6898956501133489e-16
],
[
-1.2772402484843295,
3.868012982782115,
8.290068
],
[
1.3619123532197677,
0.7895779417233347,
4.145034
],
[
2.7009834598897475,
3.083395315870081,
4.145034000000001
],
[
4.022628581256899,
0.7740869801999679,
4.145034
]
] |
[
[
5.34863297,
0,
3.2750931232622503e-16
],
[
-2.629684782258414,
4.65753503408504,
3.2750931232622503e-16
],
[
0,
0,
8.290068
]
] |
[
40,
40,
40,
40,
13,
13,
13,
13,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.821501
| 0
| 0.028589
| 38
| 38
|
[
"Al",
"Ir",
"Zr"
] |
mp-865187
|
mp-865187
|
MgFeRh2
|
# generated using pymatgen
data_MgFeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32214777
_cell_length_b 4.32214777
_cell_length_c 4.32214777
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgFeRh2
_chemical_formula_sum 'Mg1 Fe1 Rh2'
_cell_volume 57.09312778
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_MgFeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11243999
_cell_length_b 6.11243999
_cell_length_c 6.11243999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgFeRh2
_chemical_formula_sum 'Mg4 Fe4 Rh8'
_cell_volume 228.37251055
_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 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe5 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe6 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.495393178486841,
1.7645094382346969,
4.322147769999999
],
[
3.7430897677302615,
2.646764157352046,
6.4832216549999995
],
[
1.2476965892434204,
0.8822547191173487,
2.1610738849999995
]
] |
[
[
3.7430897677302615,
0,
2.1610738849999995
],
[
1.2476965892434202,
3.5290188764693946,
2.161073885
],
[
0,
0,
4.322147769999999
]
] |
[
12,
26,
45,
45
] |
[
1,
1,
1
] | -0.299364
| 0
| 0
| 225
| 225
|
[
"Mg",
"Fe",
"Rh"
] |
mp-1147619
|
mp-1147619
|
Li3YBr6
|
# generated using pymatgen
data_Li3YBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93736952
_cell_length_b 6.93736952
_cell_length_c 13.40124689
_cell_angle_alpha 85.14691023
_cell_angle_beta 85.14691023
_cell_angle_gamma 119.50730882
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3YBr6
_chemical_formula_sum 'Li6 Y2 Br12'
_cell_volume 553.33341403
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67940700 0.83976800 0.99945700 1
Li Li1 1 0.09242000 0.90758000 0.75000000 1
Li Li2 1 0.16023200 0.32059300 0.50054300 1
Li Li3 1 0.83976800 0.67940700 0.49945700 1
Li Li4 1 0.90758000 0.09242000 0.25000000 1
Li Li5 1 0.32059300 0.16023200 0.00054300 1
Y Y6 1 0.00000000 0.50000000 0.00000000 1
Y Y7 1 0.50000000 0.00000000 0.50000000 1
Br Br8 1 0.36584000 0.87792400 0.88086800 1
Br Br9 1 0.71523200 0.55551600 0.87900500 1
Br Br10 1 0.04010400 0.20057300 0.88123100 1
Br Br11 1 0.79942700 0.95989600 0.61876900 1
Br Br12 1 0.44448400 0.28476800 0.62099500 1
Br Br13 1 0.12207600 0.63416000 0.61913200 1
Br Br14 1 0.87792400 0.36584000 0.38086800 1
Br Br15 1 0.20057300 0.04010400 0.38123100 1
Br Br16 1 0.55551600 0.71523200 0.37900500 1
Br Br17 1 0.95989600 0.79942700 0.11876900 1
Br Br18 1 0.28476800 0.44448400 0.12099500 1
Br Br19 1 0.63416000 0.12207600 0.11913200 1
|
# generated using pymatgen
data_Li3YBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98896800
_cell_length_b 11.98593800
_cell_length_c 13.40124689
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.66882942
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3YBr6
_chemical_formula_sum 'Li12 Y4 Br24'
_cell_volume 1106.66682760
_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 0.24041250 0.08018050 0.99945700 1.0
Li Li1 1 0.50000000 0.40758000 0.75000000 1.0
Li Li2 1 0.75958750 0.08018050 0.50054300 1.0
Li Li3 1 0.24041250 0.91981950 0.49945700 1.0
Li Li4 1 0.50000000 0.59242000 0.25000000 1.0
Li Li5 1 0.75958750 0.91981950 0.00054300 1.0
Li Li6 1 0.74041250 0.58018050 0.99945700 1.0
Li Li7 1 0.00000000 0.90758000 0.75000000 1.0
Li Li8 1 0.25958750 0.58018050 0.50054300 1.0
Li Li9 1 0.74041250 0.41981950 0.49945700 1.0
Li Li10 1 0.00000000 0.09242000 0.25000000 1.0
Li Li11 1 0.25958750 0.41981950 0.00054300 1.0
Y Y12 1 0.75000000 0.25000000 0.00000000 1.0
Y Y13 1 0.75000000 0.75000000 0.50000000 1.0
Y Y14 1 0.25000000 0.75000000 0.00000000 1.0
Y Y15 1 0.25000000 0.25000000 0.50000000 1.0
Br Br16 1 0.37811800 0.25604200 0.88086800 1.0
Br Br17 1 0.36462600 0.92014200 0.87900500 1.0
Br Br18 1 0.87966150 0.08023450 0.88123100 1.0
Br Br19 1 0.12033850 0.08023450 0.61876900 1.0
Br Br20 1 0.63537400 0.92014200 0.62099500 1.0
Br Br21 1 0.62188200 0.25604200 0.61913200 1.0
Br Br22 1 0.37811800 0.74395800 0.38086800 1.0
Br Br23 1 0.87966150 0.91976550 0.38123100 1.0
Br Br24 1 0.36462600 0.07985800 0.37900500 1.0
Br Br25 1 0.12033850 0.91976550 0.11876900 1.0
Br Br26 1 0.63537400 0.07985800 0.12099500 1.0
Br Br27 1 0.62188200 0.74395800 0.11913200 1.0
Br Br28 1 0.87811800 0.75604200 0.88086800 1.0
Br Br29 1 0.86462600 0.42014200 0.87900500 1.0
Br Br30 1 0.37966150 0.58023450 0.88123100 1.0
Br Br31 1 0.62033850 0.58023450 0.61876900 1.0
Br Br32 1 0.13537400 0.42014200 0.62099500 1.0
Br Br33 1 0.12188200 0.75604200 0.61913200 1.0
Br Br34 1 0.87811800 0.24395800 0.38086800 1.0
Br Br35 1 0.37966150 0.41976550 0.38123100 1.0
Br Br36 1 0.86462600 0.57985800 0.37900500 1.0
Br Br37 1 0.62033850 0.41976550 0.11876900 1.0
Br Br38 1 0.13537400 0.57985800 0.12099500 1.0
Br Br39 1 0.12188200 0.24395800 0.11913200 1.0
|
[
[
1.6586482044024964,
0.957096884049991,
13.11176928549753
],
[
5.952114183557183,
0.5520426258419041,
9.464025735916366
],
[
3.441224186034658,
4.058230083265216,
5.816282186335201
],
[
-0.007746107097572535,
1.9149643101767349,
6.411145840497528
],
[
-2.518636104620098,
5.421151767600047,
2.763402290916365
],
[
1.7748298745345885,
5.01609750939196,
-0.8843412586647988
],
[
5.172988204970908,
2.9865971967209757,
-0.8803641473754527
],
[
3.4562491655023657,
0,
6.407168729208182
],
[
3.9589250652985513,
0.7291836787738187,
11.36088750459744
],
[
0.4220894870035193,
2.654989336774652,
11.351758145743222
],
[
3.854056774888434,
4.775132874366119,
10.777030936219575
],
[
1.246937899555691,
0.2395489879545962,
8.151020535613156
],
[
1.3516968099195776,
4.272219772410273,
7.576293326089508
],
[
4.795883415732568,
2.185233436896804,
7.5671639672352935
],
[
-1.3624053367954854,
3.7879609565451484,
4.660264059597438
],
[
2.1865401793813932,
5.733645405487355,
4.076407491219574
],
[
2.081781269017508,
1.7009746210316776,
4.651134700743221
],
[
-0.42057869595134917,
1.198061519075832,
1.4503970906131556
],
[
3.0113885919335646,
3.318205056667299,
0.875669881089509
],
[
-0.5254469863614649,
5.244010714668131,
0.866540522235292
]
] |
[
[
6.912498331004731,
0,
-0.5869094315836351
],
[
-3.4790202520676474,
5.973194393441951,
-0.5869094315836351
],
[
0,
0,
13.40124689
]
] |
[
3,
3,
3,
3,
3,
3,
39,
39,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.002306
| 4.1363
| 0.02565
| 15
| 15
|
[
"Br",
"Li",
"Y"
] |
mp-28051
|
mp-28051
|
SbTeI
|
# generated using pymatgen
data_SbTeI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70522625
_cell_length_b 7.70522625
_cell_length_c 9.75717547
_cell_angle_alpha 50.99098534
_cell_angle_beta 50.99098534
_cell_angle_gamma 32.40640240
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbTeI
_chemical_formula_sum 'Sb2 Te2 I2'
_cell_volume 234.45808163
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.13056500 0.13056500 0.24337800 1
Sb Sb1 1 0.86943500 0.86943500 0.75662200 1
Te Te2 1 0.18290100 0.18290100 0.90367500 1
Te Te3 1 0.81709900 0.81709900 0.09632500 1
I I4 1 0.42725600 0.42725600 0.36638900 1
I I5 1 0.57274400 0.57274400 0.63361100 1
|
# generated using pymatgen
data_SbTeI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.79831999
_cell_length_b 4.30020600
_cell_length_c 9.75717547
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.95602209
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbTeI
_chemical_formula_sum 'Sb4 Te4 I4'
_cell_volume 468.91616276
_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
Sb Sb0 1 0.86943500 0.00000000 0.24337800 1.0
Sb Sb1 1 0.13056500 0.00000000 0.75662200 1.0
Sb Sb2 1 0.36943500 0.50000000 0.24337800 1.0
Sb Sb3 1 0.63056500 0.50000000 0.75662200 1.0
Te Te4 1 0.31709900 0.50000000 0.90367500 1.0
Te Te5 1 0.68290100 0.50000000 0.09632500 1.0
Te Te6 1 0.81709900 0.00000000 0.90367500 1.0
Te Te7 1 0.18290100 0.00000000 0.09632500 1.0
I I8 1 0.07274400 0.50000000 0.36638900 1.0
I I9 1 0.92725600 0.50000000 0.63361100 1.0
I I10 1 0.57274400 0.00000000 0.36638900 1.0
I I11 1 0.42725600 0.00000000 0.63361100 1.0
|
[
[
1.4254020132535836,
3.632691524250161,
2.811171672985993
],
[
4.493808453384546,
3.6987921813397593,
7.6808729048128335
],
[
2.0618839285020707,
5.355817471058666,
8.3510561417809
],
[
3.8573265381360597,
1.9756662345312548,
2.140988436017929
],
[
3.1581817545526394,
5.711951623541401,
4.559186833943397
],
[
2.761028712085491,
1.6195320820485175,
5.932857743855431
]
] |
[
[
4.13101639309198,
0,
1.194351366953833
],
[
1.7881940735461506,
7.33148370558992,
1.5563483522955193
],
[
0,
0,
7.741344858549475
]
] |
[
51,
51,
52,
52,
53,
53
] |
[
1,
1,
1
] | -0.495503
| 0.8926
| 0.003366
| 12
| 12
|
[
"I",
"Sb",
"Te"
] |
mp-1187461
|
mp-1187461
|
Ti2VOs
|
# generated using pymatgen
data_Ti2VOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40612028
_cell_length_b 4.40818878
_cell_length_c 7.64236980
_cell_angle_alpha 73.21618627
_cell_angle_beta 90.01282306
_cell_angle_gamma 119.97961819
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2VOs
_chemical_formula_sum 'Ti4 V2 Os2'
_cell_volume 121.22831226
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.99994300 0.99993100 0.00015500 1
Ti Ti1 1 0.49994400 0.99993200 0.50015400 1
Ti Ti2 1 0.25005800 0.50006900 0.24984700 1
Ti Ti3 1 0.75005900 0.50006900 0.74984600 1
V V4 1 0.37499800 0.74999900 0.87500000 1
V V5 1 0.87499900 0.74999900 0.37499900 1
Os Os6 1 0.62499700 0.24999400 0.12501000 1
Os Os7 1 0.12500400 0.25000700 0.62499000 1
|
# generated using pymatgen
data_Ti2VOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23559879
_cell_length_b 6.23559879
_cell_length_c 6.23559879
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2VOs
_chemical_formula_sum 'Ti8 V4 Os4'
_cell_volume 242.45686942
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.75000000 0.25000000 1.0
Ti Ti1 1 0.75000000 0.75000000 0.25000000 1.0
Ti Ti2 1 0.25000000 0.25000000 0.75000000 1.0
Ti Ti3 1 0.75000000 0.25000000 0.75000000 1.0
Ti Ti4 1 0.75000000 0.75000000 0.75000000 1.0
Ti Ti5 1 0.25000000 0.75000000 0.75000000 1.0
Ti Ti6 1 0.75000000 0.25000000 0.25000000 1.0
Ti Ti7 1 0.25000000 0.25000000 0.25000000 1.0
V V8 1 0.00000000 0.50000000 0.50000000 1.0
V V9 1 0.00000000 0.00000000 0.00000000 1.0
V V10 1 0.50000000 0.50000000 0.00000000 1.0
V V11 1 0.50000000 0.00000000 0.50000000 1.0
Os Os12 1 0.00000000 0.50000000 0.00000000 1.0
Os Os13 1 0.00000000 0.00000000 0.50000000 1.0
Os Os14 1 0.50000000 0.50000000 0.50000000 1.0
Os Os15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0.0004054680556260368,
0.0003233836644477057,
7.639794186287329
],
[
3.069176063067061,
1.8804609676620696,
5.089035979674119
],
[
4.602756370532554,
2.819890512882321,
7.63603728734677
],
[
1.5339754186193364,
0.939749168609531,
2.546010026383338
],
[
3.8359750384613163,
2.350168219721859,
2.542143251227137
],
[
0.7671940865480993,
0.4700268754490693,
5.092912930929143
],
[
2.3016014416190522,
1.4101182290988883,
7.637855222066587
],
[
5.370333293135239,
3.2902294911703347,
5.08722568495806
]
] |
[
[
4.219352153256829,
0,
1.2692373019393302
],
[
1.918197475470347,
3.760275167995244,
1.2700304823804074
],
[
0,
0,
7.640796940665437
]
] |
[
22,
22,
22,
22,
23,
23,
76,
76
] |
[
1,
1,
1
] | -0.371675
| 0
| 0
| 225
| 225
|
[
"Os",
"Ti",
"V"
] |
mvc-9286
|
mvc-9286
|
CaPr(BiO3)2
|
# generated using pymatgen
data_CaPr(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89812400
_cell_length_b 6.18867400
_cell_length_c 8.65345500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPr(BiO3)2
_chemical_formula_sum 'Ca2 Pr2 Bi4 O12'
_cell_volume 315.86466441
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48680900 0.20059000 0.00000000 1
Ca Ca1 1 0.98680900 0.79941000 0.50000000 1
Pr Pr2 1 0.02474400 0.68485400 0.00000000 1
Pr Pr3 1 0.52474400 0.31514600 0.50000000 1
Bi Bi4 1 0.00216800 0.24510700 0.75076300 1
Bi Bi5 1 0.00216800 0.24510700 0.24923700 1
Bi Bi6 1 0.50216800 0.75489300 0.25076300 1
Bi Bi7 1 0.50216800 0.75489300 0.74923700 1
O O8 1 0.14543500 0.18096600 0.50000000 1
O O9 1 0.18383400 0.93665600 0.82327300 1
O O10 1 0.18383400 0.93665600 0.17672700 1
O O11 1 0.30516000 0.44834300 0.17338600 1
O O12 1 0.30516000 0.44834300 0.82661400 1
O O13 1 0.36121900 0.68123700 0.50000000 1
O O14 1 0.64543500 0.81903400 0.00000000 1
O O15 1 0.68383400 0.06334400 0.67672700 1
O O16 1 0.68383400 0.06334400 0.32327300 1
O O17 1 0.80516000 0.55165700 0.67338600 1
O O18 1 0.80516000 0.55165700 0.32661400 1
O O19 1 0.86121900 0.31876300 0.00000000 1
|
# generated using pymatgen
data_CaPr(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89812400
_cell_length_b 6.18867400
_cell_length_c 8.65345500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPr(BiO3)2
_chemical_formula_sum 'Ca2 Pr2 Bi4 O12'
_cell_volume 315.86466441
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48680900 0.20059000 0.00000000 1.0
Ca Ca1 1 0.98680900 0.79941000 0.50000000 1.0
Pr Pr2 1 0.02474400 0.68485400 0.00000000 1.0
Pr Pr3 1 0.52474400 0.31514600 0.50000000 1.0
Bi Bi4 1 0.00216800 0.24510700 0.24923700 1.0
Bi Bi5 1 0.00216800 0.24510700 0.75076300 1.0
Bi Bi6 1 0.50216800 0.75489300 0.74923700 1.0
Bi Bi7 1 0.50216800 0.75489300 0.25076300 1.0
O O8 1 0.14543500 0.18096600 0.50000000 1.0
O O9 1 0.18383400 0.93665600 0.17672700 1.0
O O10 1 0.18383400 0.93665600 0.82327300 1.0
O O11 1 0.30516000 0.44834300 0.82661400 1.0
O O12 1 0.30516000 0.44834300 0.17338600 1.0
O O13 1 0.36121900 0.68123700 0.50000000 1.0
O O14 1 0.64543500 0.81903400 0.00000000 1.0
O O15 1 0.68383400 0.06334400 0.32327300 1.0
O O16 1 0.68383400 0.06334400 0.67672700 1.0
O O17 1 0.80516000 0.55165700 0.32661400 1.0
O O18 1 0.80516000 0.55165700 0.67338600 1.0
O O19 1 0.86121900 0.31876300 0.00000000 1.0
|
[
[
2.871259846316,
1.2413861176599998,
2.5182693579047447e-16
],
[
5.820321846316,
4.9472878823399995,
4.3267275000000005
],
[
0.14594318025599975,
4.238338143596,
2.684598044908436e-16
],
[
3.095005180256,
1.9503358564039999,
4.3267275
],
[
0.012787132831999906,
1.5168873181179998,
6.496693836164999
],
[
0.012787132831999906,
1.5168873181179998,
2.1567611638349997
],
[
2.961849132831999,
4.671786681882,
2.1699663361650003
],
[
2.961849132831999,
4.671786681882,
6.483488663835001
],
[
0.85779366394,
1.1199395790839999,
4.3267275
],
[
1.0842757274159995,
5.796658634144,
7.124155858215
],
[
1.0842757274159995,
5.796658634144,
1.5292991417850001
],
[
1.7998715198399997,
2.774648667182,
1.5003879486300002
],
[
1.7998715198399997,
2.774648667182,
7.153067051369999
],
[
2.1305144531559996,
4.215953709738,
4.3267275
],
[
3.8068556639399995,
5.068734420916,
5.4347314939814435e-16
],
[
4.033337727416001,
0.392015365856,
5.856026641784999
],
[
4.033337727416001,
0.392015365856,
2.797428358215
],
[
4.7489335198400005,
3.4140253328179995,
5.827115448630001
],
[
4.7489335198400005,
3.4140253328179995,
2.8263395513700003
],
[
5.079576453156,
1.972720290262,
4.318286316732078e-16
]
] |
[
[
5.898124,
0,
3.611559338787092e-16
],
[
-3.7894699025332234e-16,
6.188674,
3.7894699025332234e-16
],
[
0,
0,
8.653455
]
] |
[
20,
20,
59,
59,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.431511
| 0
| 0.04833
| 31
| 31
|
[
"Bi",
"Ca",
"O",
"Pr"
] |
mp-1218600
|
mp-1218600
|
Sr2YCr(CuO4)2
|
# generated using pymatgen
data_Sr2YCr(CuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85807443
_cell_length_b 3.85807443
_cell_length_c 11.44657800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.17261804
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2YCr(CuO4)2
_chemical_formula_sum 'Sr2 Y1 Cr1 Cu2 O8'
_cell_volume 170.37854524
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50897700 0.49102300 0.67265500 1
Sr Sr1 1 0.50897700 0.49102300 0.32734500 1
Y Y2 1 0.49926900 0.50073100 0.00000000 1
Cr Cr3 1 0.03225900 0.96774100 0.50000000 1
Cu Cu4 1 0.00003400 0.99996600 0.84877100 1
Cu Cu5 1 0.00003400 0.99996600 0.15122900 1
O O6 1 0.99999600 0.50040500 0.87457800 1
O O7 1 0.49959500 0.00000400 0.87457800 1
O O8 1 0.99999600 0.50040500 0.12542200 1
O O9 1 0.49959500 0.00000400 0.12542200 1
O O10 1 0.99476200 0.00523800 0.66281500 1
O O11 1 0.99476200 0.00523800 0.33718500 1
O O12 1 0.02542900 0.48863500 0.50000000 1
O O13 1 0.51136500 0.97457100 0.50000000 1
|
# generated using pymatgen
data_Sr2YCr(CuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44791599
_cell_length_b 5.46435399
_cell_length_c 11.44657800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2YCr(CuO4)2
_chemical_formula_sum 'Sr4 Y2 Cr2 Cu4 O16'
_cell_volume 340.75708961
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00897700 0.32734500 1.0
Sr Sr1 1 0.50000000 0.00897700 0.67265500 1.0
Sr Sr2 1 0.00000000 0.50897700 0.32734500 1.0
Sr Sr3 1 0.00000000 0.50897700 0.67265500 1.0
Y Y4 1 0.50000000 0.99926900 0.00000000 1.0
Y Y5 1 0.00000000 0.49926900 0.00000000 1.0
Cr Cr6 1 0.50000000 0.53225900 0.50000000 1.0
Cr Cr7 1 0.00000000 0.03225900 0.50000000 1.0
Cu Cu8 1 0.50000000 0.50003400 0.15122900 1.0
Cu Cu9 1 0.50000000 0.50003400 0.84877100 1.0
Cu Cu10 1 0.00000000 0.00003400 0.15122900 1.0
Cu Cu11 1 0.00000000 0.00003400 0.84877100 1.0
O O12 1 0.75020050 0.24979550 0.12542200 1.0
O O13 1 0.24979950 0.24979550 0.12542200 1.0
O O14 1 0.75020050 0.24979550 0.87457800 1.0
O O15 1 0.24979950 0.24979550 0.87457800 1.0
O O16 1 0.50000000 0.49476200 0.33718500 1.0
O O17 1 0.50000000 0.49476200 0.66281500 1.0
O O18 1 0.25703200 0.76839700 0.50000000 1.0
O O19 1 0.74296800 0.76839700 0.50000000 1.0
O O20 1 0.25020050 0.74979550 0.12542200 1.0
O O21 1 0.74979950 0.74979550 0.12542200 1.0
O O22 1 0.25020050 0.74979550 0.87457800 1.0
O O23 1 0.74979950 0.74979550 0.87457800 1.0
O O24 1 0.00000000 0.99476200 0.33718500 1.0
O O25 1 0.00000000 0.99476200 0.66281500 1.0
O O26 1 0.75703200 0.26839700 0.50000000 1.0
O O27 1 0.24296800 0.26839700 0.50000000 1.0
|
[
[
1.9695871966414225,
1.9636622373560346,
7.699597924590001
],
[
1.9695871966414225,
1.9636622373560346,
3.74698007541
],
[
1.9320201700272635,
1.9262082207693279,
2.3589354377012263e-16
],
[
0.12483258256553034,
0.12445705820669367,
5.723289
],
[
0.00013156972650234515,
0.00013117393530572967,
9.715523455638001
],
[
0.00013156972650234515,
0.00013117393530572967,
1.7310545443620005
],
[
1.939098056656329,
3.8580414885291185,
10.010925294084
],
[
3.8638659943689766,
1.9274659473254943,
10.010925294084
],
[
1.939098056656329,
3.8580414885291185,
1.4356527059160005
],
[
3.8638659943689766,
1.9274659473254943,
1.4356527059160005
],
[
3.849428361017128,
3.837848418605877,
7.586963597070001
],
[
3.849428361017128,
3.837848418605877,
3.859614402930001
],
[
1.973179802546461,
0.09810652943792471,
5.723289
],
[
0.10405077886278888,
1.9728752772828015,
5.723289
]
] |
[
[
3.85807443,
0,
2.3623892507858747e-16
],
[
0.011623408294112333,
3.8580569207568014,
2.3623892507858747e-16
],
[
0,
0,
11.446578
]
] |
[
38,
38,
39,
24,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.363759
| 0
| 0.073905
| 38
| 38
|
[
"Cr",
"Cu",
"O",
"Sr",
"Y"
] |
mp-1273062
|
mp-1273062
|
Co(HO)2
|
# generated using pymatgen
data_Co(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19638593
_cell_length_b 4.80422696
_cell_length_c 5.59126079
_cell_angle_alpha 93.13420777
_cell_angle_beta 90.00050040
_cell_angle_gamma 90.00150398
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co(HO)2
_chemical_formula_sum 'Co2 H4 O4'
_cell_volume 85.73188515
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.43438800 0.00000300 0.50000200 1
Co Co1 1 0.93430100 0.99999900 0.99999600 1
H H2 1 0.94055600 0.58010500 0.32554000 1
H H3 1 0.44021100 0.57973200 0.82632900 1
H H4 1 0.44021800 0.42026900 0.17366900 1
H H5 1 0.94054800 0.41988600 0.67447300 1
O O6 1 0.93553200 0.78295200 0.32760400 1
O O7 1 0.43540400 0.78242000 0.82778400 1
O O8 1 0.43546500 0.21757300 0.17221200 1
O O9 1 0.93548500 0.21706300 0.67239100 1
|
# generated using pymatgen
data_Co(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59126079
_cell_length_b 3.19638593
_cell_length_c 4.80422696
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.13420777
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co(HO)2
_chemical_formula_sum 'Co2 H4 O4'
_cell_volume 85.73188523
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.50000000 0.50000000 1.0
Co Co1 1 0.00000000 0.00000000 0.50000000 1.0
H H2 1 0.32593550 0.00000000 0.07991750 1.0
H H3 1 0.17406450 0.50000000 0.92008250 1.0
H H4 1 0.82593550 0.50000000 0.07991750 1.0
H H5 1 0.67406450 0.00000000 0.92008250 1.0
O O6 1 0.32769500 0.00000000 0.28268500 1.0
O O7 1 0.17230500 0.50000000 0.71731500 1.0
O O8 1 0.82769500 0.50000000 0.28268500 1.0
O O9 1 0.67230500 0.00000000 0.71731500 1.0
|
[
[
1.3886000930819835,
4.797026429663663,
2.532961172238676
],
[
2.986386570799437,
0.000004797040820391489,
0.00004818436031647633
],
[
3.006433880087102,
2.01425345544399,
3.660813788524756
],
[
1.4071382098962524,
2.016042751670143,
0.860659944842175
],
[
1.4071810599912908,
2.780993272075161,
4.4679659137980705
],
[
3.0064288814652254,
2.7828305387095225,
1.6677535093817277
],
[
2.990349191182587,
1.041188116069987,
3.702555301141322
],
[
1.3917471571544637,
1.0437401417866452,
0.9057647766558437
],
[
1.3920146642706621,
3.7533342582852254,
4.42286989626096
],
[
2.990271622413409,
3.7557807491038266,
1.6261186619731547
]
] |
[
[
3.1963859298780957,
0,
0.000027916044305270842
],
[
0.00012840215930375035,
4.797040820786125,
-0.26267095464726165
],
[
0,
0,
5.59126079
]
] |
[
27,
27,
1,
1,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.2464
| 2.2964
| 0.03633
| 12
| 12
|
[
"Co",
"H",
"O"
] |
mp-28145
|
mp-28145
|
Rb2PdCl6
|
# generated using pymatgen
data_Rb2PdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19933133
_cell_length_b 7.19933133
_cell_length_c 7.19933133
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2PdCl6
_chemical_formula_sum 'Rb2 Pd1 Cl6'
_cell_volume 263.85266502
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.76886600 0.76886600 0.23113400 1
Cl Cl4 1 0.76886600 0.23113400 0.76886600 1
Cl Cl5 1 0.23113400 0.76886600 0.23113400 1
Cl Cl6 1 0.23113400 0.23113400 0.76886600 1
Cl Cl7 1 0.23113400 0.76886600 0.76886600 1
Cl Cl8 1 0.76886600 0.23113400 0.23113400 1
|
# generated using pymatgen
data_Rb2PdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.18139201
_cell_length_b 10.18139201
_cell_length_c 10.18139201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2PdCl6
_chemical_formula_sum 'Rb8 Pd4 Cl24'
_cell_volume 1055.41066223
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd9 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd10 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.76886600 0.00000000 0.00000000 1.0
Cl Cl13 1 0.00000000 0.50000000 0.26886600 1.0
Cl Cl14 1 0.00000000 0.50000000 0.73113400 1.0
Cl Cl15 1 0.73113400 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.76886600 0.00000000 1.0
Cl Cl17 1 0.00000000 0.23113400 0.00000000 1.0
Cl Cl18 1 0.76886600 0.50000000 0.50000000 1.0
Cl Cl19 1 0.00000000 0.00000000 0.76886600 1.0
Cl Cl20 1 0.00000000 0.00000000 0.23113400 1.0
Cl Cl21 1 0.73113400 0.00000000 0.50000000 1.0
Cl Cl22 1 0.00000000 0.26886600 0.50000000 1.0
Cl Cl23 1 0.00000000 0.73113400 0.50000000 1.0
Cl Cl24 1 0.26886600 0.00000000 0.50000000 1.0
Cl Cl25 1 0.50000000 0.50000000 0.76886600 1.0
Cl Cl26 1 0.50000000 0.50000000 0.23113400 1.0
Cl Cl27 1 0.23113400 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.76886600 0.50000000 1.0
Cl Cl29 1 0.50000000 0.23113400 0.50000000 1.0
Cl Cl30 1 0.26886600 0.50000000 0.00000000 1.0
Cl Cl31 1 0.50000000 0.00000000 0.26886600 1.0
Cl Cl32 1 0.50000000 0.00000000 0.73113400 1.0
Cl Cl33 1 0.23113400 0.00000000 0.00000000 1.0
Cl Cl34 1 0.50000000 0.26886600 0.00000000 1.0
Cl Cl35 1 0.50000000 0.73113400 0.00000000 1.0
|
[
[
6.23480382204121,
4.408672061933143,
10.798996995
],
[
2.0782679406804028,
1.4695573539777131,
3.599665664999997
],
[
0,
0,
0
],
[
6.391638233916716,
4.519570738093717,
7.199331329999999
],
[
5.27408705763876,
1.3586586778171406,
5.263675912628219
],
[
3.0389847050828513,
4.519570738093718,
9.134986747371778
],
[
1.9214335288048983,
1.35865867781714,
7.19933133
],
[
5.27408705763876,
1.3586586778171406,
9.134986747371778
],
[
3.0389847050828513,
4.519570738093718,
5.26367591262822
]
] |
[
[
6.23480382204121,
0,
3.599665664999999
],
[
2.078267940680403,
5.878229415910858,
3.5996656650000003
],
[
0,
0,
7.19933133
]
] |
[
37,
37,
46,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.575057
| 1.3949
| 0
| 225
| 225
|
[
"Rb",
"Pd",
"Cl"
] |
mp-20076
|
mp-20076
|
KCrF6
|
# generated using pymatgen
data_KCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00587981
_cell_length_b 5.00587981
_cell_length_c 5.00587949
_cell_angle_alpha 97.96748482
_cell_angle_beta 97.96748482
_cell_angle_gamma 97.96747002
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCrF6
_chemical_formula_sum 'K1 Cr1 F6'
_cell_volume 121.42806104
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cr Cr1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.77459200 0.41795800 0.73180800 1
F F3 1 0.41795800 0.73180800 0.77459200 1
F F4 1 0.26819200 0.22540800 0.58204200 1
F F5 1 0.58204200 0.26819200 0.22540800 1
F F6 1 0.22540800 0.58204200 0.26819200 1
F F7 1 0.73180800 0.77459200 0.41795800 1
|
# generated using pymatgen
data_KCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55410630
_cell_length_b 7.55410630
_cell_length_c 7.37128982
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCrF6
_chemical_formula_sum 'K3 Cr3 F18'
_cell_volume 364.28417309
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.66666667 0.33333333 0.33333333 1.0
K K2 1 0.33333333 0.66666667 0.66666667 1.0
Cr Cr3 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr4 1 0.66666667 0.33333333 0.83333333 1.0
Cr Cr5 1 0.33333333 0.66666667 0.16666667 1.0
F F6 1 0.13313933 0.90964467 0.64145267 1.0
F F7 1 0.77650533 0.86686067 0.64145267 1.0
F F8 1 0.90964467 0.77650533 0.35854733 1.0
F F9 1 0.22349467 0.13313933 0.35854733 1.0
F F10 1 0.86686067 0.09035533 0.35854733 1.0
F F11 1 0.09035533 0.22349467 0.64145267 1.0
F F12 1 0.79980600 0.24297800 0.97478600 1.0
F F13 1 0.44317200 0.20019400 0.97478600 1.0
F F14 1 0.57631133 0.10983867 0.69188067 1.0
F F15 1 0.89016133 0.46647267 0.69188067 1.0
F F16 1 0.53352733 0.42368867 0.69188067 1.0
F F17 1 0.75702200 0.55682800 0.97478600 1.0
F F18 1 0.46647267 0.57631133 0.30811933 1.0
F F19 1 0.10983867 0.53352733 0.30811933 1.0
F F20 1 0.24297800 0.44317200 0.02521400 1.0
F F21 1 0.55682800 0.79980600 0.02521400 1.0
F F22 1 0.20019400 0.75702200 0.02521400 1.0
F F23 1 0.42368867 0.89016133 0.30811933 1.0
|
[
[
0,
0,
0
],
[
2.0799046696196246,
2.4464757424469776,
1.8090692156763324
],
[
2.7056878648106366,
1.102910408306977,
0.7822710732796844
],
[
0.8652543262160683,
2.847903268170647,
0.5384129684529414
],
[
3.25628589298797,
3.5807010402572756,
1.0470008145082477
],
[
3.2945550130231807,
2.045048216723308,
3.0797254628997237
],
[
1.4541214744286124,
3.7900410765869785,
2.8358673580729805
],
[
0.9035234462512787,
1.3122504446366796,
2.571137616844418
]
] |
[
[
4.957557499485176,
0,
-0.693870529323668
],
[
-0.7977481602459272,
4.892951484893955,
-0.693870529323667
],
[
0,
0,
5.00587949
]
] |
[
19,
24,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.623259
| 1.4953
| 0
| 148
| 148
|
[
"Cr",
"F",
"K"
] |
mp-1245706
|
mp-1245706
|
MnNiN2
|
# generated using pymatgen
data_MnNiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.62039900
_cell_length_b 2.62032728
_cell_length_c 11.98478700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00091802
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNiN2
_chemical_formula_sum 'Mn2 Ni2 N4'
_cell_volume 71.26559209
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33345500 0.66690900 0.25000000 1
Mn Mn1 1 0.66654500 0.33309100 0.75000000 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1
N N4 1 0.99988200 0.99976500 0.84829300 1
N N5 1 0.00011800 0.00023500 0.15170700 1
N N6 1 0.00011800 0.00023500 0.34829300 1
N N7 1 0.99988200 0.99976500 0.65170700 1
|
# generated using pymatgen
data_MnNiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.62036314
_cell_length_b 2.62036314
_cell_length_c 11.98478700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNiN2
_chemical_formula_sum 'Mn2 Ni2 N4'
_cell_volume 71.26625131
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.25000000 1.0
Mn Mn1 1 0.66666667 0.33333333 0.75000000 1.0
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1.0
N N4 1 0.00000000 0.00000000 0.84829300 1.0
N N5 1 0.00000000 0.00000000 0.15170700 1.0
N N6 1 0.00000000 0.00000000 0.34829300 1.0
N N7 1 0.00000000 0.00000000 0.65170700 1.0
|
[
[
1.309710406598855,
0.7567110107321656,
8.988590250000001
],
[
0.0005247048165612147,
1.5126005306863377,
2.9961967500000006
],
[
0,
0,
0
],
[
0,
0,
5.9923935
],
[
-1.3096291901396095,
2.2690460319681574,
1.8181760814090007
],
[
2.6198643015550256,
0.00026550945034596493,
10.166610918591001
],
[
2.6198643015550256,
0.00026550945034596493,
7.810569581409002
],
[
-1.3096291901396095,
2.2690460319681574,
4.1742174185910015
]
] |
[
[
2.6203267808404873,
0,
7.422781650700247e-16
],
[
-1.3100916694250722,
2.269311541418504,
1.6044877080852452e-16
],
[
0,
0,
11.984787
]
] |
[
25,
25,
28,
28,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.190373
| 0
| 0.06858
| 194
| 194
|
[
"Mn",
"N",
"Ni"
] |
mp-675524
|
mp-675524
|
CsPbCl3
|
# generated using pymatgen
data_CsPbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08559043
_cell_length_b 8.08559043
_cell_length_c 5.76365400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.03851202
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPbCl3
_chemical_formula_sum 'Cs2 Pb2 Cl6'
_cell_volume 376.80901178
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50097900 0.49902100 0.50000000 1
Cs Cs1 1 0.00040900 0.99959100 0.50000000 1
Pb Pb2 1 0.99704400 0.50454800 0.00000000 1
Pb Pb3 1 0.49545200 0.00295600 0.00000000 1
Cl Cl4 1 0.20288500 0.21428300 0.00000000 1
Cl Cl5 1 0.47267200 0.02722500 0.50000000 1
Cl Cl6 1 0.97277500 0.52732800 0.50000000 1
Cl Cl7 1 0.29101800 0.70898200 0.00000000 1
Cl Cl8 1 0.70904900 0.29095100 0.00000000 1
Cl Cl9 1 0.78571700 0.79711500 0.00000000 1
|
# generated using pymatgen
data_CsPbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.43090800
_cell_length_b 11.43859400
_cell_length_c 5.76365400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPbCl3
_chemical_formula_sum 'Cs4 Pb4 Cl12'
_cell_volume 753.61802358
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.00097900 0.50000000 1.0
Cs Cs1 1 0.50000000 0.50040900 0.50000000 1.0
Cs Cs2 1 0.00000000 0.50097900 0.50000000 1.0
Cs Cs3 1 0.00000000 0.00040900 0.50000000 1.0
Pb Pb4 1 0.75079600 0.24624800 0.00000000 1.0
Pb Pb5 1 0.24920400 0.24624800 0.00000000 1.0
Pb Pb6 1 0.25079600 0.74624800 0.00000000 1.0
Pb Pb7 1 0.74920400 0.74624800 0.00000000 1.0
Cl Cl8 1 0.20858400 0.99430100 0.00000000 1.0
Cl Cl9 1 0.24994850 0.22272350 0.50000000 1.0
Cl Cl10 1 0.75005150 0.22272350 0.50000000 1.0
Cl Cl11 1 0.50000000 0.79101800 0.00000000 1.0
Cl Cl12 1 0.50000000 0.20904900 0.00000000 1.0
Cl Cl13 1 0.79141600 0.99430100 0.00000000 1.0
Cl Cl14 1 0.70858400 0.49430100 0.00000000 1.0
Cl Cl15 1 0.74994850 0.72272350 0.50000000 1.0
Cl Cl16 1 0.25005150 0.72272350 0.50000000 1.0
Cl Cl17 1 0.00000000 0.29101800 0.00000000 1.0
Cl Cl18 1 0.00000000 0.70904900 0.00000000 1.0
Cl Cl19 1 0.29141600 0.49430100 0.00000000 1.0
|
[
[
2.8818269999999995,
4.050710092973057,
4.053433740018115
],
[
2.881827,
0.003307005738815301,
0.0033092293283101624
],
[
5.763654,
4.006021044761732,
8.0643821184116
],
[
5.763653999999999,
8.061687603548709,
4.0114407069804345
],
[
-3.890081017949307e-16,
6.352984420745203,
1.6447152468927968
],
[
2.8818269999999995,
7.865458453731325,
3.827119059275557
],
[
2.8818269999999995,
3.8218313363748995,
7.868029119007292
],
[
5.763654,
2.353051824201879,
2.354633986958719
],
[
5.763654,
5.733078513695092,
5.736933364324861
],
[
5.763654,
1.640444643813091,
6.3540884998698175
]
] |
[
[
5.763654,
0,
3.529220211246419e-16
],
[
-4.950995101225132e-16,
8.085588603460538,
0.005434822591654252
],
[
0,
0,
8.08559043
]
] |
[
55,
55,
82,
82,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.886153
| 2.5958
| 0.00316
| 38
| 38
|
[
"Cl",
"Cs",
"Pb"
] |
mp-19914
|
mp-19914
|
RbGdTe4
|
# generated using pymatgen
data_RbGdTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88038800
_cell_length_b 6.88038800
_cell_length_c 9.26311700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbGdTe4
_chemical_formula_sum 'Rb2 Gd2 Te8'
_cell_volume 438.51354139
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.00000000 1
Rb Rb1 1 0.00000000 0.00000000 0.00000000 1
Gd Gd2 1 0.50000000 0.50000000 0.50000000 1
Gd Gd3 1 0.00000000 0.00000000 0.50000000 1
Te Te4 1 0.35420700 0.85420700 0.29760300 1
Te Te5 1 0.14579300 0.35420700 0.29760300 1
Te Te6 1 0.85420700 0.64579300 0.29760300 1
Te Te7 1 0.35420700 0.14579300 0.70239700 1
Te Te8 1 0.64579300 0.85420700 0.70239700 1
Te Te9 1 0.64579300 0.14579300 0.29760300 1
Te Te10 1 0.85420700 0.35420700 0.70239700 1
Te Te11 1 0.14579300 0.64579300 0.70239700 1
|
# generated using pymatgen
data_RbGdTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88038800
_cell_length_b 6.88038800
_cell_length_c 9.26311700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbGdTe4
_chemical_formula_sum 'Rb2 Gd2 Te8'
_cell_volume 438.51354139
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.00000000 1.0
Rb Rb1 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd2 1 0.50000000 0.50000000 0.50000000 1.0
Gd Gd3 1 0.00000000 0.00000000 0.50000000 1.0
Te Te4 1 0.35420700 0.85420700 0.29760300 1.0
Te Te5 1 0.14579300 0.35420700 0.29760300 1.0
Te Te6 1 0.85420700 0.64579300 0.29760300 1.0
Te Te7 1 0.35420700 0.14579300 0.70239700 1.0
Te Te8 1 0.64579300 0.85420700 0.70239700 1.0
Te Te9 1 0.64579300 0.14579300 0.29760300 1.0
Te Te10 1 0.85420700 0.35420700 0.70239700 1.0
Te Te11 1 0.14579300 0.64579300 0.70239700 1.0
|
[
[
3.440194,
3.440194,
4.2130225705459296e-16
],
[
0,
0,
0
],
[
3.440194,
3.440194,
4.6315585
],
[
0,
0,
4.6315585
],
[
2.4370815923159994,
5.877275592316001,
2.7567314085510004
],
[
1.003112407684,
2.437081592316,
2.756731408551
],
[
5.877275592316001,
4.443306407683999,
2.7567314085510004
],
[
2.437081592316,
1.0031124076840001,
6.506385591449
],
[
4.443306407683999,
5.877275592316001,
6.506385591449001
],
[
4.443306407683999,
1.0031124076840001,
2.7567314085510004
],
[
5.877275592316001,
2.437081592316,
6.506385591449001
],
[
1.003112407684,
4.443306407683999,
6.506385591449001
]
] |
[
[
6.880388,
0,
4.2130225705459296e-16
],
[
-4.2130225705459296e-16,
6.880388,
4.2130225705459296e-16
],
[
0,
0,
9.263117
]
] |
[
37,
37,
64,
64,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.229913
| 0
| 0
| 125
| 125
|
[
"Gd",
"Rb",
"Te"
] |
mp-973689
|
mp-973689
|
Ho3Lu
|
# generated using pymatgen
data_Ho3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15895981
_cell_length_b 7.15895981
_cell_length_c 5.56879500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999820
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3Lu
_chemical_formula_sum 'Ho6 Lu2'
_cell_volume 247.16770123
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16705700 0.33411400 0.25000000 1
Ho Ho1 1 0.83294300 0.16705700 0.75000000 1
Ho Ho2 1 0.33411400 0.16705700 0.75000000 1
Ho Ho3 1 0.83294300 0.66588600 0.75000000 1
Ho Ho4 1 0.16705700 0.83294300 0.25000000 1
Ho Ho5 1 0.66588600 0.83294300 0.25000000 1
Lu Lu6 1 0.66666700 0.33333300 0.25000000 1
Lu Lu7 1 0.33333300 0.66666700 0.75000000 1
|
# generated using pymatgen
data_Ho3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15895981
_cell_length_b 7.15895981
_cell_length_c 5.56879500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3Lu
_chemical_formula_sum 'Ho6 Lu2'
_cell_volume 247.16769707
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16705700 0.33411400 0.25000000 1.0
Ho Ho1 1 0.83294300 0.16705700 0.75000000 1.0
Ho Ho2 1 0.33411400 0.16705700 0.75000000 1.0
Ho Ho3 1 0.83294300 0.66588600 0.75000000 1.0
Ho Ho4 1 0.16705700 0.83294300 0.25000000 1.0
Ho Ho5 1 0.66588600 0.83294300 0.25000000 1.0
Lu Lu6 1 0.66666667 0.33333333 0.25000000 1.0
Lu Lu7 1 0.33333333 0.66666667 0.75000000 1.0
|
[
[
4.176596250000001,
5.164114305816045,
-1.7855485437666778
],
[
1.3921987500000004,
1.035726866768447,
1.7939314909304376
],
[
1.3921987500000008,
4.128387439047597,
3.5794797753028855
],
[
1.3921987500000004,
1.0357268667684476,
5.365028253992926
],
[
4.176596250000001,
5.164114305816046,
1.7855482192958114
],
[
4.17659625,
2.071453733536895,
-6.507663750753227e-8
],
[
4.17659625,
2.066613724194831,
3.579479840075417
],
[
1.3921987500000015,
4.133227448389662,
-1.2984916814301398e-7
]
] |
[
[
5.568795,
0,
3.409903485928892e-16
],
[
2.3736517851675544e-15,
6.199841172584493,
-3.5794800997737517
],
[
0,
0,
7.15895981
]
] |
[
67,
67,
67,
67,
67,
67,
71,
71
] |
[
1,
1,
1
] | 0.00769
| 0
| 0.00769
| 194
| 194
|
[
"Ho",
"Lu"
] |
mp-3499
|
mp-3499
|
MnSbPd2
|
# generated using pymatgen
data_MnSbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58136888
_cell_length_b 4.58136888
_cell_length_c 4.58136888
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSbPd2
_chemical_formula_sum 'Mn1 Sb1 Pd2'
_cell_volume 67.99403049
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sb Sb1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pd Pd3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_MnSbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47903400
_cell_length_b 6.47903400
_cell_length_c 6.47903400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSbPd2
_chemical_formula_sum 'Mn4 Sb4 Pd8'
_cell_volume 271.97612251
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb4 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb5 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb6 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb7 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.645054556124975,
1.8703360132443423,
4.581368879999999
],
[
1.322527278062487,
0.9351680066221711,
2.29068444
],
[
3.967581834187462,
2.805504019866514,
6.87205332
]
] |
[
[
3.967581834187462,
0,
2.2906844399999997
],
[
1.3225272780624866,
3.7406720264886864,
2.2906844399999997
],
[
0,
0,
4.58136888
]
] |
[
25,
51,
46,
46
] |
[
1,
1,
1
] | -0.327216
| 0
| 0.042538
| 225
| 225
|
[
"Mn",
"Sb",
"Pd"
] |
mp-2515
|
mp-2515
|
CrPt3
|
# generated using pymatgen
data_CrPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92171000
_cell_length_b 3.92171000
_cell_length_c 3.92171000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrPt3
_chemical_formula_sum 'Cr1 Pt3'
_cell_volume 60.31515202
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 0.00000000 0.50000000 0.50000000 1
Pt Pt2 1 0.50000000 0.50000000 0.00000000 1
Pt Pt3 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_CrPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92171000
_cell_length_b 3.92171000
_cell_length_c 3.92171000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrPt3
_chemical_formula_sum 'Cr1 Pt3'
_cell_volume 60.31515202
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt1 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt2 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt3 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.2006773996710416e-16,
1.960855,
1.9608550000000002
],
[
1.9608549999999998,
1.960855,
2.4013547993420833e-16
],
[
1.960855,
0,
1.9608550000000002
]
] |
[
[
3.92171,
0,
2.4013547993420833e-16
],
[
-2.4013547993420833e-16,
3.92171,
2.4013547993420833e-16
],
[
0,
0,
3.92171
]
] |
[
24,
78,
78,
78
] |
[
1,
1,
1
] | -0.25054
| 0
| 0
| 221
| 221
|
[
"Cr",
"Pt"
] |
mp-865986
|
mp-865986
|
Li2CaGe
|
# generated using pymatgen
data_Li2CaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69305922
_cell_length_b 4.69305922
_cell_length_c 4.69305922
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CaGe
_chemical_formula_sum 'Li2 Ca1 Ge1'
_cell_volume 73.08918277
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 1
Li Li1 1 0.25000000 0.25000000 0.25000000 1
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li2CaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63698800
_cell_length_b 6.63698800
_cell_length_c 6.63698800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CaGe
_chemical_formula_sum 'Li8 Ca4 Ge4'
_cell_volume 292.35673079
_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 0.75000000 0.25000000 0.75000000 1.0
Li Li2 1 0.75000000 0.75000000 0.75000000 1.0
Li Li3 1 0.75000000 0.75000000 0.25000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.25000000 0.25000000 0.25000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.25000000 0.75000000 0.75000000 1.0
Ca Ca8 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca9 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca10 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca11 1 0.50000000 0.00000000 0.00000000 1.0
Ge Ge12 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.3547695019949273,
0.957966701805334,
2.34652961
],
[
4.064308505984783,
2.8739001054160047,
7.03958883
],
[
2.7095390039898555,
1.9159334036106703,
4.69305922
],
[
0,
0,
0
]
] |
[
[
4.064308505984783,
0,
2.3465296099999997
],
[
1.3547695019949273,
3.8318668072213398,
2.34652961
],
[
0,
0,
4.69305922
]
] |
[
3,
3,
20,
32
] |
[
1,
1,
1
] | -0.422755
| 0
| 0.002028
| 225
| 225
|
[
"Li",
"Ca",
"Ge"
] |
mp-1104519
|
mp-1104519
|
Tm(Ni2As)2
|
# generated using pymatgen
data_Tm(Ni2As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19785800
_cell_length_b 7.19785800
_cell_length_c 3.77364500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(Ni2As)2
_chemical_formula_sum 'Tm2 Ni8 As4'
_cell_volume 195.50937679
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.50000000 0.00000000 1
Tm Tm1 1 0.00000000 0.00000000 0.50000000 1
Ni Ni2 1 0.58930800 0.15403900 0.50000000 1
Ni Ni3 1 0.41069200 0.84596100 0.50000000 1
Ni Ni4 1 0.08930800 0.34596100 0.00000000 1
Ni Ni5 1 0.91069200 0.65403900 0.00000000 1
Ni Ni6 1 0.15403900 0.58930800 0.50000000 1
Ni Ni7 1 0.84596100 0.41069200 0.50000000 1
Ni Ni8 1 0.34596100 0.08930800 0.00000000 1
Ni Ni9 1 0.65403900 0.91069200 0.00000000 1
As As10 1 0.71696900 0.71696900 0.50000000 1
As As11 1 0.28303100 0.28303100 0.50000000 1
As As12 1 0.21696900 0.78303100 0.00000000 1
As As13 1 0.78303100 0.21696900 0.00000000 1
|
# generated using pymatgen
data_Tm(Ni2As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19785800
_cell_length_b 7.19785800
_cell_length_c 3.77364500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(Ni2As)2
_chemical_formula_sum 'Tm2 Ni8 As4'
_cell_volume 195.50937679
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.50000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni2 1 0.15403900 0.58930800 0.50000000 1.0
Ni Ni3 1 0.84596100 0.41069200 0.50000000 1.0
Ni Ni4 1 0.34596100 0.08930800 0.00000000 1.0
Ni Ni5 1 0.65403900 0.91069200 0.00000000 1.0
Ni Ni6 1 0.58930800 0.15403900 0.50000000 1.0
Ni Ni7 1 0.41069200 0.84596100 0.50000000 1.0
Ni Ni8 1 0.08930800 0.34596100 0.00000000 1.0
Ni Ni9 1 0.91069200 0.65403900 0.00000000 1.0
As As10 1 0.71696900 0.71696900 0.50000000 1.0
As As11 1 0.28303100 0.28303100 0.50000000 1.0
As As12 1 0.78303100 0.21696900 0.00000000 1.0
As As13 1 0.21696900 0.78303100 0.00000000 1.0
|
[
[
3.773645,
3.598929,
3.5989290000000005
],
[
1.8868225,
0,
1.1553455675921035e-16
],
[
1.8868224999999998,
4.241755302264001,
1.1087508484620006
],
[
1.8868224999999998,
2.956102697736,
6.089107151538001
],
[
3.773645,
0.6428263022640001,
2.4901781515380006
],
[
3.7736449999999997,
6.555031697735999,
4.707679848462001
],
[
1.8868225,
1.1087508484620001,
4.241755302264002
],
[
1.8868224999999996,
6.089107151538,
2.9561026977360005
],
[
3.773645,
2.490178151538,
0.6428263022640004
],
[
3.7736449999999997,
4.707679848462001,
6.555031697736
],
[
1.8868224999999998,
5.160641052402,
5.160641052402
],
[
1.8868224999999998,
2.037216947598,
2.037216947598
],
[
3.773645,
1.561712052402,
5.636145947598001
],
[
3.7736449999999997,
5.636145947598,
1.5617120524020007
]
] |
[
[
3.773645,
0,
2.310691135184207e-16
],
[
-4.4074168802085846e-16,
7.197858,
4.4074168802085846e-16
],
[
0,
0,
7.197858
]
] |
[
69,
69,
28,
28,
28,
28,
28,
28,
28,
28,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.624171
| 0
| 0
| 136
| 136
|
[
"As",
"Ni",
"Tm"
] |
mp-18606
|
mp-18606
|
ErGe2Ir
|
# generated using pymatgen
data_ErGe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.45570520
_cell_length_b 9.45570520
_cell_length_c 9.45570520
_cell_angle_alpha 154.01738557
_cell_angle_beta 123.88085420
_cell_angle_gamma 62.84528943
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGe2Ir
_chemical_formula_sum 'Er4 Ge8 Ir4'
_cell_volume 305.15910118
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.70478000 0.20478000 0.50000000 1
Er Er1 1 0.26387400 0.00000000 0.26387400 1
Er Er2 1 0.29522000 0.79522000 0.50000000 1
Er Er3 1 0.73612600 0.00000000 0.73612600 1
Ge Ge4 1 0.04927100 0.20154700 0.84772300 1
Ge Ge5 1 0.95072900 0.79845300 0.15227700 1
Ge Ge6 1 0.64617600 0.79845300 0.84772300 1
Ge Ge7 1 0.35382400 0.20154700 0.15227700 1
Ge Ge8 1 0.57672400 0.57672400 0.00000000 1
Ge Ge9 1 0.92233400 0.42233400 0.50000000 1
Ge Ge10 1 0.07766600 0.57766600 0.50000000 1
Ge Ge11 1 0.42327600 0.42327600 0.00000000 1
Ir Ir12 1 0.60531700 0.35495400 0.25036300 1
Ir Ir13 1 0.39468300 0.64504600 0.74963700 1
Ir Ir14 1 0.89540900 0.64504600 0.25036300 1
Ir Ir15 1 0.10459100 0.35495400 0.74963700 1
|
# generated using pymatgen
data_ErGe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25134600
_cell_length_b 8.89572600
_cell_length_c 16.13795400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGe2Ir
_chemical_formula_sum 'Er8 Ge16 Ir8'
_cell_volume 610.31820268
_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
Er Er0 1 0.50000000 0.00000000 0.29522000 1.0
Er Er1 1 0.00000000 0.26387400 0.00000000 1.0
Er Er2 1 0.00000000 0.50000000 0.20478000 1.0
Er Er3 1 0.00000000 0.73612600 0.00000000 1.0
Er Er4 1 0.00000000 0.50000000 0.79522000 1.0
Er Er5 1 0.50000000 0.76387400 0.50000000 1.0
Er Er6 1 0.50000000 0.00000000 0.70478000 1.0
Er Er7 1 0.50000000 0.23612600 0.50000000 1.0
Ge Ge8 1 0.50000000 0.34772350 0.29845250 1.0
Ge Ge9 1 0.00000000 0.15227650 0.20154750 1.0
Ge Ge10 1 0.00000000 0.84772350 0.20154750 1.0
Ge Ge11 1 0.50000000 0.65227650 0.29845250 1.0
Ge Ge12 1 0.00000000 0.00000000 0.42327600 1.0
Ge Ge13 1 0.50000000 0.00000000 0.07766600 1.0
Ge Ge14 1 0.00000000 0.50000000 0.42233400 1.0
Ge Ge15 1 0.50000000 0.50000000 0.07672400 1.0
Ge Ge16 1 0.00000000 0.84772350 0.79845250 1.0
Ge Ge17 1 0.50000000 0.65227650 0.70154750 1.0
Ge Ge18 1 0.50000000 0.34772350 0.70154750 1.0
Ge Ge19 1 0.00000000 0.15227650 0.79845250 1.0
Ge Ge20 1 0.50000000 0.50000000 0.92327600 1.0
Ge Ge21 1 0.00000000 0.50000000 0.57766600 1.0
Ge Ge22 1 0.50000000 0.00000000 0.92233400 1.0
Ge Ge23 1 0.00000000 0.00000000 0.57672400 1.0
Ir Ir24 1 0.50000000 0.75036300 0.14504600 1.0
Ir Ir25 1 0.00000000 0.74963700 0.35495400 1.0
Ir Ir26 1 0.00000000 0.25036300 0.35495400 1.0
Ir Ir27 1 0.50000000 0.24963700 0.14504600 1.0
Ir Ir28 1 0.00000000 0.25036300 0.64504600 1.0
Ir Ir29 1 0.50000000 0.24963700 0.85495400 1.0
Ir Ir30 1 0.50000000 0.75036300 0.85495400 1.0
Ir Ir31 1 0.00000000 0.74963700 0.64504600 1.0
|
[
[
3.009220080078722,
2.2999192483097577,
3.587687145580027
],
[
-0.7106478164690223,
5.73480914769077,
-3.080285938018126
],
[
0.16792041693098927,
5.490607302431242,
0.7278470222568407
],
[
3.887788313478733,
2.055717403050231,
7.395820105854993
],
[
2.3897876695428315,
7.40667951705944,
0.9027816553186694
],
[
0.7873528274668803,
0.3838470336815595,
3.4127525125181988
],
[
0.4933366211752504,
2.756475266289384,
2.138355764754804
],
[
2.683803875834461,
5.034051284451617,
2.1771784030820633
],
[
1.3448073210122828,
3.2975429162914467,
5.829035114660519
],
[
2.3180204563922713,
0.6050590350898506,
0.5916989361496452
],
[
0.8591200406174399,
7.185467515651149,
3.723835231687223
],
[
1.8323331759974284,
4.492983634449553,
-1.5135009468236507
],
[
2.2910994122020534,
3.0747883906261104,
0.475010314084701
],
[
0.8860410848076575,
4.715738160114889,
3.840523853752167
],
[
1.3694363711435125,
0.8148189624685519,
5.935789143390169
],
[
1.8077041258661983,
6.975707588272448,
-1.6202549755533016
]
] |
[
[
4.1425293251030295,
0,
-0.9557162811855484
],
[
-0.9653888280933186,
7.790526550741,
-4.184454750977585
],
[
0,
0,
9.4557052
]
] |
[
68,
68,
68,
68,
32,
32,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.783067
| 0
| 0
| 71
| 71
|
[
"Er",
"Ge",
"Ir"
] |
mp-1212877
|
mp-1212877
|
Eu3V2O7
|
# generated using pymatgen
data_Eu3V2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.62244682
_cell_length_b 10.62244682
_cell_length_c 10.62244682
_cell_angle_alpha 158.98546468
_cell_angle_beta 158.98546468
_cell_angle_gamma 29.89054883
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3V2O7
_chemical_formula_sum 'Eu3 V2 O7'
_cell_volume 154.04540000
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31490500 0.31490500 0.00000000 1
Eu Eu1 1 0.68509500 0.68509500 0.00000000 1
Eu Eu2 1 0.50000000 0.50000000 0.00000000 1
V V3 1 0.09785600 0.09785600 0.00000000 1
V V4 1 0.90214400 0.90214400 0.00000000 1
O O5 1 0.59753700 0.09753700 0.50000000 1
O O6 1 0.40246300 0.90246300 0.50000000 1
O O7 1 0.09753700 0.59753700 0.50000000 1
O O8 1 0.90246300 0.40246300 0.50000000 1
O O9 1 0.19986000 0.19986000 0.00000000 1
O O10 1 0.80014000 0.80014000 0.00000000 1
O O11 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Eu3V2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87422400
_cell_length_b 3.87422400
_cell_length_c 20.52623401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3V2O7
_chemical_formula_sum 'Eu6 V4 O14'
_cell_volume 308.09080021
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68509500 1.0
Eu Eu1 1 0.50000000 0.50000000 0.81490500 1.0
Eu Eu2 1 0.50000000 0.50000000 0.00000000 1.0
Eu Eu3 1 0.50000000 0.50000000 0.18509500 1.0
Eu Eu4 1 0.00000000 0.00000000 0.31490500 1.0
Eu Eu5 1 0.00000000 0.00000000 0.50000000 1.0
V V6 1 0.00000000 0.00000000 0.90214400 1.0
V V7 1 0.50000000 0.50000000 0.59785600 1.0
V V8 1 0.50000000 0.50000000 0.40214400 1.0
V V9 1 0.00000000 0.00000000 0.09785600 1.0
O O10 1 0.50000000 0.00000000 0.90246300 1.0
O O11 1 0.00000000 0.50000000 0.59753700 1.0
O O12 1 0.00000000 0.50000000 0.90246300 1.0
O O13 1 0.50000000 0.00000000 0.59753700 1.0
O O14 1 0.00000000 0.00000000 0.80014000 1.0
O O15 1 0.50000000 0.50000000 0.69986000 1.0
O O16 1 0.00000000 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.40246300 1.0
O O18 1 0.50000000 0.00000000 0.09753700 1.0
O O19 1 0.50000000 0.00000000 0.40246300 1.0
O O20 1 0.00000000 0.50000000 0.09753700 1.0
O O21 1 0.50000000 0.50000000 0.30014000 1.0
O O22 1 0.00000000 0.00000000 0.19986000 1.0
O O23 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.1582913249543711,
1.1988451453660713,
6.245159672438242
],
[
2.519933298199822,
2.6081606035616094,
2.9642782742000824
],
[
1.8391123115770966,
1.90350287446384,
-0.706504436680839
],
[
0.35993634872337676,
0.37253835456706713,
1.9406689157241601
],
[
3.318288274430816,
3.4344673943606128,
7.268769030914161
],
[
2.2633930830119815,
0.37132391973315915,
1.581090325992555
],
[
1.4148315401422116,
3.4356818291945213,
7.628347620645769
],
[
0.29324521870229603,
2.2748267941969997,
1.5810903262938105
],
[
3.3849794044518973,
1.5321789547306814,
7.628347620344515
],
[
0.7351299731835971,
0.7608681689806862,
3.9636004894603363
],
[
2.943094649970596,
3.046137579946994,
5.245837457177988
],
[
0,
0,
0
]
] |
[
[
3.809260175886782,
0,
-0.7065044369820946
],
[
-0.13103555273258902,
3.807005748927681,
-0.7065044363795834
],
[
0,
0,
10.622446820000002
]
] |
[
63,
63,
63,
23,
23,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.999065
| 0
| 0.03038
| 139
| 139
|
[
"Eu",
"O",
"V"
] |
mp-624668
|
mp-624668
|
BaSb2
|
# generated using pymatgen
data_BaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48380600
_cell_length_b 5.23917200
_cell_length_c 9.52723854
_cell_angle_alpha 78.35408861
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSb2
_chemical_formula_sum 'Ba2 Sb4'
_cell_volume 219.20110181
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58086900 0.28554800 1
Ba Ba1 1 0.75000000 0.41913100 0.71445200 1
Sb Sb2 1 0.25000000 0.96036900 0.60428900 1
Sb Sb3 1 0.75000000 0.03963100 0.39571100 1
Sb Sb4 1 0.25000000 0.16853900 0.02240600 1
Sb Sb5 1 0.75000000 0.83146100 0.97759400 1
|
# generated using pymatgen
data_BaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23917200
_cell_length_b 4.48380600
_cell_length_c 9.52723854
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.64591139
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSb2
_chemical_formula_sum 'Ba2 Sb4'
_cell_volume 219.20110184
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58086900 0.25000000 0.71445200 1.0
Ba Ba1 1 0.41913100 0.75000000 0.28554800 1.0
Sb Sb2 1 0.96036900 0.25000000 0.39571100 1.0
Sb Sb3 1 0.03963100 0.75000000 0.60428900 1.0
Sb Sb4 1 0.16853900 0.25000000 0.97759400 1.0
Sb Sb5 1 0.83146100 0.75000000 0.02240600 1.0
|
[
[
3.3628545,
2.150694198154278,
2.277213520349458
],
[
1.1209515000000003,
2.980623213715228,
6.192431116382919
],
[
3.3628545,
0.2033592403498008,
5.715291946117661
],
[
1.1209515000000003,
4.927958171519705,
2.7543526906147147
],
[
3.3628544999999996,
4.266490306590431,
-0.6658807776775623
],
[
1.1209515000000005,
0.8648271052790746,
9.135525414409939
]
] |
[
[
4.483806,
0,
2.7455393329488487e-16
],
[
-3.1420257219275356e-16,
5.131317411869506,
-1.0575939032676247
],
[
0,
0,
9.52723854
]
] |
[
56,
56,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.848833
| 0
| 0.000449
| 11
| 11
|
[
"Ba",
"Sb"
] |
mp-1184684
|
mp-1184684
|
HfGeRu2
|
# generated using pymatgen
data_HfGeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43001267
_cell_length_b 4.43001267
_cell_length_c 4.43001267
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGeRu2
_chemical_formula_sum 'Hf1 Ge1 Ru2'
_cell_volume 61.47519390
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.75000000 0.75000000 0.75000000 1
Ru Ru3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_HfGeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26498400
_cell_length_b 6.26498400
_cell_length_c 6.26498400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGeRu2
_chemical_formula_sum 'Hf4 Ge4 Ru8'
_cell_volume 245.90077555
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf2 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge4 1 0.00000000 0.50000000 0.00000000 1.0
Ge Ge5 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge7 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.557669007537952,
1.8085450992607541,
4.430012669999999
],
[
1.2788345037689763,
0.9042725496303766,
2.215006335
],
[
3.836503511306929,
2.7128176488911304,
6.645019005
]
] |
[
[
3.836503511306929,
0,
2.2150063350000004
],
[
1.2788345037689763,
3.6170901985215065,
2.2150063350000004
],
[
0,
0,
4.430012669999999
]
] |
[
72,
32,
44,
44
] |
[
1,
1,
1
] | -0.665171
| 0.0735
| 0
| 225
| 225
|
[
"Ge",
"Hf",
"Ru"
] |
mp-1205973
|
mp-1205973
|
Ba2CePuO6
|
# generated using pymatgen
data_Ba2CePuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28340036
_cell_length_b 6.28340036
_cell_length_c 6.28340036
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CePuO6
_chemical_formula_sum 'Ba2 Ce1 Pu1 O6'
_cell_volume 175.41599810
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 1
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1
Pu Pu3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75362200 0.75362200 0.24637800 1
O O5 1 0.24637800 0.24637800 0.75362200 1
O O6 1 0.75362200 0.24637800 0.75362200 1
O O7 1 0.24637800 0.75362200 0.24637800 1
O O8 1 0.24637800 0.75362200 0.75362200 1
O O9 1 0.75362200 0.24637800 0.24637800 1
|
# generated using pymatgen
data_Ba2CePuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88607001
_cell_length_b 8.88607001
_cell_length_c 8.88607001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CePuO6
_chemical_formula_sum 'Ba8 Ce4 Pu4 O24'
_cell_volume 701.66399404
_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 0.25000000 0.75000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.75000000 1.0
Ce Ce8 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce9 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce10 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce11 1 0.50000000 0.00000000 0.00000000 1.0
Pu Pu12 1 0.00000000 0.00000000 0.00000000 1.0
Pu Pu13 1 0.00000000 0.50000000 0.50000000 1.0
Pu Pu14 1 0.50000000 0.00000000 0.50000000 1.0
Pu Pu15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.75362200 0.00000000 0.00000000 1.0
O O17 1 0.74637800 0.50000000 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.25362200 1.0
O O19 1 0.00000000 0.50000000 0.74637800 1.0
O O20 1 0.00000000 0.75362200 0.00000000 1.0
O O21 1 0.00000000 0.24637800 0.00000000 1.0
O O22 1 0.75362200 0.50000000 0.50000000 1.0
O O23 1 0.74637800 0.00000000 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.75362200 1.0
O O25 1 0.00000000 0.00000000 0.24637800 1.0
O O26 1 0.00000000 0.25362200 0.50000000 1.0
O O27 1 0.00000000 0.74637800 0.50000000 1.0
O O28 1 0.25362200 0.00000000 0.50000000 1.0
O O29 1 0.24637800 0.50000000 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.75362200 1.0
O O31 1 0.50000000 0.50000000 0.24637800 1.0
O O32 1 0.50000000 0.75362200 0.50000000 1.0
O O33 1 0.50000000 0.24637800 0.50000000 1.0
O O34 1 0.25362200 0.50000000 0.00000000 1.0
O O35 1 0.24637800 0.00000000 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.25362200 1.0
O O37 1 0.50000000 0.00000000 0.74637800 1.0
O O38 1 0.50000000 0.25362200 0.00000000 1.0
O O39 1 0.50000000 0.74637800 0.00000000 1.0
|
[
[
1.8138614446360957,
1.2825937276350117,
3.141700180000001
],
[
5.441584333908285,
3.847781182905032,
9.42510054
],
[
3.6277228892721904,
2.565187455270021,
6.28340036
],
[
0,
0,
0
],
[
5.467863558518173,
3.8663634008310077,
6.283400360000001
],
[
1.7875822200262075,
1.2640115097090345,
6.283400359999999
],
[
4.547793223895182,
1.264011509709035,
4.689791793896081
],
[
2.7076525546491985,
3.8663634008310077,
7.87700892610392
],
[
4.547793223895182,
1.2640115097090345,
7.87700892610392
],
[
2.7076525546491985,
3.8663634008310077,
4.68979179389608
]
] |
[
[
5.4415843339082866,
0,
3.141700180000001
],
[
1.8138614446360941,
5.130374910540042,
3.1417001800000004
],
[
0,
0,
6.283400359999999
]
] |
[
56,
56,
58,
94,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.488659
| 0.2192
| 0.025687
| 225
| 225
|
[
"Ba",
"Ce",
"O",
"Pu"
] |
mp-9856
|
mp-9856
|
Cs2ZrSe3
|
# generated using pymatgen
data_Cs2ZrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27598895
_cell_length_b 8.27598895
_cell_length_c 7.22051000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.81451263
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ZrSe3
_chemical_formula_sum 'Cs4 Zr2 Se6'
_cell_volume 468.12228286
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50653400 0.81875700 0.25000000 1
Cs Cs1 1 0.49346600 0.18124300 0.75000000 1
Cs Cs2 1 0.18124300 0.49346600 0.75000000 1
Cs Cs3 1 0.81875700 0.50653400 0.25000000 1
Zr Zr4 1 0.08182800 0.08182800 0.25000000 1
Zr Zr5 1 0.91817200 0.91817200 0.75000000 1
Se Se6 1 0.65848900 0.65848900 0.75000000 1
Se Se7 1 0.34151100 0.34151100 0.25000000 1
Se Se8 1 0.86468000 0.13532000 0.50000000 1
Se Se9 1 0.86468000 0.13532000 0.00000000 1
Se Se10 1 0.13532000 0.86468000 0.50000000 1
Se Se11 1 0.13532000 0.86468000 0.00000000 1
|
# generated using pymatgen
data_Cs2ZrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.63358200
_cell_length_b 13.45964600
_cell_length_c 7.22051000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ZrSe3
_chemical_formula_sum 'Cs8 Zr4 Se12'
_cell_volume 936.24456504
_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 0.66264550 0.84388850 0.25000000 1.0
Cs Cs1 1 0.33735450 0.15611150 0.75000000 1.0
Cs Cs2 1 0.33735450 0.84388850 0.75000000 1.0
Cs Cs3 1 0.66264550 0.15611150 0.25000000 1.0
Cs Cs4 1 0.16264550 0.34388850 0.25000000 1.0
Cs Cs5 1 0.83735450 0.65611150 0.75000000 1.0
Cs Cs6 1 0.83735450 0.34388850 0.75000000 1.0
Cs Cs7 1 0.16264550 0.65611150 0.25000000 1.0
Zr Zr8 1 0.08182800 0.00000000 0.25000000 1.0
Zr Zr9 1 0.91817200 0.00000000 0.75000000 1.0
Zr Zr10 1 0.58182800 0.50000000 0.25000000 1.0
Zr Zr11 1 0.41817200 0.50000000 0.75000000 1.0
Se Se12 1 0.65848900 0.00000000 0.75000000 1.0
Se Se13 1 0.34151100 0.00000000 0.25000000 1.0
Se Se14 1 0.50000000 0.36468000 0.50000000 1.0
Se Se15 1 0.50000000 0.36468000 0.00000000 1.0
Se Se16 1 0.50000000 0.63532000 0.50000000 1.0
Se Se17 1 0.50000000 0.63532000 0.00000000 1.0
Se Se18 1 0.15848900 0.50000000 0.75000000 1.0
Se Se19 1 0.84151100 0.50000000 0.25000000 1.0
Se Se20 1 0.00000000 0.86468000 0.50000000 1.0
Se Se21 1 0.00000000 0.86468000 0.00000000 1.0
Se Se22 1 0.00000000 0.13532000 0.50000000 1.0
Se Se23 1 0.00000000 0.13532000 0.00000000 1.0
|
[
[
5.4153825,
6.4139646799911105,
2.006765055113633
],
[
1.805127499999999,
1.4198183349829423,
3.6001722328112122
],
[
1.8051274999999989,
3.8657055692671864,
0.18287881778727155
],
[
5.4153825,
3.9680774457068675,
5.424058470137573
],
[
5.4153825,
0.6410227965492968,
0.45880446439631456
],
[
1.8051274999999996,
7.192760218424756,
5.148132823528531
],
[
1.8051274999999998,
5.15845994374725,
3.6921065277883436
],
[
5.4153825,
2.675323071226804,
1.9148307601365022
],
[
3.610255,
1.0600675175862888,
6.794906054373992
],
[
-6.491041461460647e-17,
1.0600675175862888,
6.794906054373992
],
[
3.6102549999999995,
6.773715497387765,
-1.1879687664491445
],
[
-4.147704501105374e-16,
6.773715497387765,
-1.187968766449145
]
] |
[
[
7.22051,
0,
4.4212872298557276e-16
],
[
-4.796808647251439e-16,
7.8337830149740535,
-2.669051662075155
],
[
0,
0,
8.27598895
]
] |
[
55,
55,
55,
55,
40,
40,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.615755
| 1.4039
| 0
| 63
| 63
|
[
"Cs",
"Se",
"Zr"
] |
mp-1185829
|
mp-1185829
|
Mg5Sc
|
# generated using pymatgen
data_Mg5Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44828235
_cell_length_b 8.44828235
_cell_length_c 5.19069300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.91460375
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Sc
_chemical_formula_sum 'Mg5 Sc1'
_cell_volume 139.29524012
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99783200 0.00216800 0.00000000 1
Mg Mg1 1 0.33207700 0.66792300 0.00000000 1
Mg Mg2 1 0.66787600 0.33212400 0.00000000 1
Mg Mg3 1 0.44418100 0.55581900 0.50000000 1
Mg Mg4 1 0.11119800 0.88880200 0.50000000 1
Sc Sc5 1 0.78016900 0.21983100 0.50000000 1
|
# generated using pymatgen
data_Mg5Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23637600
_cell_length_b 16.58372000
_cell_length_c 5.19069300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Sc
_chemical_formula_sum 'Mg10 Sc2'
_cell_volume 278.59048030
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50216800 0.00000000 1.0
Mg Mg1 1 0.00000000 0.66792300 0.00000000 1.0
Mg Mg2 1 0.50000000 0.83212400 0.00000000 1.0
Mg Mg3 1 0.00000000 0.55581900 0.50000000 1.0
Mg Mg4 1 0.00000000 0.88880200 0.50000000 1.0
Mg Mg5 1 0.00000000 0.00216800 0.00000000 1.0
Mg Mg6 1 0.50000000 0.16792300 0.00000000 1.0
Mg Mg7 1 0.00000000 0.33212400 0.00000000 1.0
Mg Mg8 1 0.50000000 0.05581900 0.50000000 1.0
Mg Mg9 1 0.50000000 0.38880200 0.50000000 1.0
Sc Sc10 1 0.50000000 0.71983100 0.50000000 1.0
Sc Sc11 1 0.00000000 0.21983100 0.50000000 1.0
|
[
[
3.169567027343964,
1.360010667210002e-31,
7.793097543321708
],
[
1.0548271750548206,
8.040604886488658e-33,
5.405106982773244
],
[
2.1214771103295718,
1.360010667210002e-31,
2.4225133727590715
],
[
1.4109203270416961,
2.5953465,
7.229786539613412
],
[
0.3532152850445714,
2.5953465,
1.80993289589589
],
[
2.478170612042822,
2.5953465,
4.250269219796222
]
] |
[
[
3.1764535787025916,
0,
-0.6198969910853647
],
[
8.347270980817968e-16,
5.190693,
3.178382783903286e-16
],
[
0,
0,
8.44828235
]
] |
[
12,
12,
12,
12,
12,
21
] |
[
1,
1,
1
] | -0.011232
| 0
| 0.02348
| 38
| 38
|
[
"Mg",
"Sc"
] |
mp-15794
|
mp-15794
|
LiYSe2
|
# generated using pymatgen
data_LiYSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92341038
_cell_length_b 6.92341038
_cell_length_c 6.92341124
_cell_angle_alpha 34.21132825
_cell_angle_beta 34.21132825
_cell_angle_gamma 34.21132815
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYSe2
_chemical_formula_sum 'Li1 Y1 Se2'
_cell_volume 93.54672405
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Se Se2 1 0.24889500 0.24889500 0.24889500 1
Se Se3 1 0.75110500 0.75110500 0.75110500 1
|
# generated using pymatgen
data_LiYSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07283213
_cell_length_b 4.07283213
_cell_length_c 19.53557400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYSe2
_chemical_formula_sum 'Li3 Y3 Se6'
_cell_volume 280.64016597
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.66666667 0.33333333 0.83333333 1.0
Li Li1 1 0.33333333 0.66666667 0.16666667 1.0
Li Li2 1 1.00000000 1.00000000 0.50000000 1.0
Y Y3 1 0.00000000 0.00000000 0.00000000 1.0
Y Y4 1 0.66666667 0.33333333 0.33333333 1.0
Y Y5 1 0.33333333 0.66666667 0.66666667 1.0
Se Se6 1 0.33333333 0.66666667 0.91556167 1.0
Se Se7 1 0.00000000 0.00000000 0.75110500 1.0
Se Se8 1 0.00000000 0.00000000 0.24889500 1.0
Se Se9 1 0.66666667 0.33333333 0.08443833 1.0
Se Se10 1 0.66666667 0.33333333 0.58222833 1.0
Se Se11 1 0.33333333 0.66666667 0.41777167 1.0
|
[
[
2.8273317958539277,
1.7355267800984557,
4.659668154528083
],
[
0,
0,
0
],
[
1.4074174946581266,
0.8639278758652102,
2.350137688323334
],
[
4.247246097049729,
2.6071256843317014,
6.969198620732831
]
] |
[
[
3.8926659773093433,
0,
1.197962534528083
],
[
1.761997614398512,
3.4710535601969115,
1.197962534528083
],
[
0,
0,
6.92341124
]
] |
[
3,
39,
34,
34
] |
[
1,
1,
1
] | -1.937124
| 1.6901
| 0
| 166
| 166
|
[
"Li",
"Se",
"Y"
] |
mp-862870
|
mp-862870
|
LiTcO3
|
# generated using pymatgen
data_LiTcO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85385100
_cell_length_b 3.85385100
_cell_length_c 3.85385100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTcO3
_chemical_formula_sum 'Li1 Tc1 O3'
_cell_volume 57.23804069
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tc Tc1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.50000000 0.50000000 0.00000000 1
O O3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiTcO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85385100
_cell_length_b 3.85385100
_cell_length_c 3.85385100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTcO3
_chemical_formula_sum 'Li1 Tc1 O3'
_cell_volume 57.23804069
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tc Tc1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.9269254999999998,
1.9269255,
1.9269255000000003
],
[
1.9269254999999998,
1.9269255,
2.359803145770413e-16
],
[
1.9269255,
0,
1.9269255000000003
],
[
-1.1799015728852066e-16,
1.9269255,
1.9269255000000003
]
] |
[
[
3.853851,
0,
2.359803145770413e-16
],
[
-2.359803145770413e-16,
3.853851,
2.359803145770413e-16
],
[
0,
0,
3.853851
]
] |
[
3,
43,
8,
8,
8
] |
[
1,
1,
1
] | -1.911472
| 0
| 0.06527
| 221
| 221
|
[
"Li",
"Tc",
"O"
] |
mp-1094732
|
mp-1094732
|
Ce2Mg
|
# generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75718293
_cell_length_b 8.75718293
_cell_length_c 5.72551000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.69882413
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Mg
_chemical_formula_sum 'Ce4 Mg2'
_cell_volume 159.50451276
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00252500 0.99747500 0.00000000 1
Ce Ce1 1 0.32307500 0.67692500 0.00000000 1
Ce Ce2 1 0.66480000 0.33520000 0.00000000 1
Ce Ce3 1 0.45160900 0.54839100 0.50000000 1
Mg Mg4 1 0.11859400 0.88140600 0.50000000 1
Mg Mg5 1 0.77273000 0.22727000 0.50000000 1
|
# generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23699000
_cell_length_b 17.21263801
_cell_length_c 5.72551000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Mg
_chemical_formula_sum 'Ce8 Mg4'
_cell_volume 319.00902577
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.99747500 0.00000000 1.0
Ce Ce1 1 0.00000000 0.67692500 0.00000000 1.0
Ce Ce2 1 0.50000000 0.83520000 0.00000000 1.0
Ce Ce3 1 0.00000000 0.54839100 0.50000000 1.0
Ce Ce4 1 0.50000000 0.49747500 0.00000000 1.0
Ce Ce5 1 0.50000000 0.17692500 0.00000000 1.0
Ce Ce6 1 0.00000000 0.33520000 0.00000000 1.0
Ce Ce7 1 0.50000000 0.04839100 0.50000000 1.0
Mg Mg8 1 0.00000000 0.88140600 0.50000000 1.0
Mg Mg9 1 0.50000000 0.72727000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.38140600 0.50000000 1.0
Mg Mg11 1 0.00000000 0.22727000 0.50000000 1.0
|
[
[
0.00803259292169992,
6.952895081116359e-33,
0.04271317309972915
],
[
1.0277742408626687,
6.952895081116359e-33,
5.465171643245541
],
[
2.1148783264737356,
6.952895081116359e-33,
2.4886457736435355
],
[
1.436669804663775,
2.862755,
7.639466689265574
],
[
0.3772741881014238,
2.862755,
2.006148930926446
],
[
2.4582279320337697,
2.862755,
4.31440132716978
]
] |
[
[
3.181224919485162,
0,
-0.5982577016914331
],
[
9.207322311950078e-16,
5.72551,
3.505863747493081e-16
],
[
0,
0,
8.75718293
]
] |
[
58,
58,
58,
58,
12,
12
] |
[
1,
1,
1
] | 0.057549
| 0
| 0.070086
| 38
| 38
|
[
"Ce",
"Mg"
] |
mp-699248
|
mp-699248
|
Sr2B5H2O11
|
# generated using pymatgen
data_Sr2B5H2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56054556
_cell_length_b 6.56054556
_cell_length_c 6.40882017
_cell_angle_alpha 61.56195559
_cell_angle_beta 61.56195559
_cell_angle_gamma 76.88852492
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2B5H2O11
_chemical_formula_sum 'Sr2 B5 H2 O11'
_cell_volume 213.28696203
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16892500 0.24650600 0.08085400 1
Sr Sr1 1 0.75349400 0.83107500 0.91914600 1
B B2 1 0.24899900 0.90033200 0.74434200 1
B B3 1 0.09966800 0.75100100 0.25565800 1
B B4 1 0.34082100 0.65917900 0.50000000 1
B B5 1 0.19397600 0.34161200 0.49277900 1
B B6 1 0.65838800 0.80602400 0.50722100 1
H H7 1 0.70256300 0.35811900 0.71967000 1
H H8 1 0.64188100 0.29743700 0.28033000 1
O O9 1 0.59215800 0.69334600 0.41585800 1
O O10 1 0.30665400 0.40784200 0.58414200 1
O O11 1 0.17999900 0.11352800 0.54828600 1
O O12 1 0.88647200 0.82000100 0.45171400 1
O O13 1 0.29996500 0.80382000 0.26515200 1
O O14 1 0.19618000 0.70003500 0.73484800 1
O O15 1 0.09891400 0.90108600 0.00000000 1
O O16 1 0.09434300 0.49952500 0.32839100 1
O O17 1 0.50047500 0.90565700 0.67160900 1
O O18 1 0.61827500 0.24131100 0.89827900 1
O O19 1 0.75868900 0.38172500 0.10172100 1
|
# generated using pymatgen
data_Sr2B5H2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.27661401
_cell_length_b 8.15807801
_cell_length_c 6.40882017
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.44636253
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2B5H2O11
_chemical_formula_sum 'Sr4 B10 H4 O22'
_cell_volume 426.57392441
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70771550 0.53879050 0.91914600 1.0
Sr Sr1 1 0.29228450 0.53879050 0.08085400 1.0
Sr Sr2 1 0.20771550 0.03879050 0.91914600 1.0
Sr Sr3 1 0.79228450 0.03879050 0.08085400 1.0
B B4 1 0.07466550 0.82566650 0.25565800 1.0
B B5 1 0.92533450 0.82566650 0.74434200 1.0
B B6 1 0.00000000 0.65917900 0.50000000 1.0
B B7 1 0.76779400 0.57381800 0.50722100 1.0
B B8 1 0.23220600 0.57381800 0.49277900 1.0
B B9 1 0.57466550 0.32566650 0.25565800 1.0
B B10 1 0.42533450 0.32566650 0.74434200 1.0
B B11 1 0.50000000 0.15917900 0.50000000 1.0
B B12 1 0.26779400 0.07381800 0.50722100 1.0
B B13 1 0.73220600 0.07381800 0.49277900 1.0
H H14 1 0.03034100 0.32777800 0.28033000 1.0
H H15 1 0.96965900 0.32777800 0.71967000 1.0
H H16 1 0.53034100 0.82777800 0.28033000 1.0
H H17 1 0.46965900 0.82777800 0.71967000 1.0
O O18 1 0.14275200 0.55059400 0.58414200 1.0
O O19 1 0.85724800 0.55059400 0.41585800 1.0
O O20 1 0.64676350 0.46676450 0.45171400 1.0
O O21 1 0.35323650 0.46676450 0.54828600 1.0
O O22 1 0.05189250 0.75192750 0.73484800 1.0
O O23 1 0.94810750 0.75192750 0.26515200 1.0
O O24 1 0.00000000 0.90108600 0.00000000 1.0
O O25 1 0.79693400 0.70259100 0.67160900 1.0
O O26 1 0.20306600 0.70259100 0.32839100 1.0
O O27 1 0.92979300 0.31151800 0.10172100 1.0
O O28 1 0.07020700 0.31151800 0.89827900 1.0
O O29 1 0.64275200 0.05059400 0.58414200 1.0
O O30 1 0.35724800 0.05059400 0.41585800 1.0
O O31 1 0.14676350 0.96676450 0.45171400 1.0
O O32 1 0.85323650 0.96676450 0.54828600 1.0
O O33 1 0.55189250 0.25192750 0.73484800 1.0
O O34 1 0.44810750 0.25192750 0.26515200 1.0
O O35 1 0.50000000 0.40108600 0.00000000 1.0
O O36 1 0.29693400 0.20259100 0.67160900 1.0
O O37 1 0.70306600 0.20259100 0.32839100 1.0
O O38 1 0.42979300 0.81151800 0.10172100 1.0
O O39 1 0.57020700 0.81151800 0.89827900 1.0
|
[
[
7.249637004540591,
4.34683253573847,
9.378853947218236
],
[
0.9196785915022199,
0.9745116564957663,
2.115375062823682
],
[
1.7145388354619084,
0.5749748573604861,
5.855556775443789
],
[
4.878713400864218,
1.4364506612744674,
8.548920025131402
],
[
3.753957593436058,
1.9661627188311004,
6.357762252010277
],
[
4.666989496459151,
3.7981754062272284,
7.815798192465848
],
[
3.309889090797715,
1.119028403613573,
4.033771468180876
],
[
3.3430050653327594,
3.702948152038828,
3.7621676440240073
],
[
5.9855886498005875,
4.053016622303597,
5.591419897578929
],
[
4.134283750327146,
1.769056667225412,
4.914801573174955
],
[
3.970184790310486,
3.4161010714057713,
6.699169450125513
],
[
4.980714147540444,
5.113969496268255,
8.077534117181445
],
[
3.5843039107053865,
1.0383964697799701,
2.6860185471189357
],
[
4.680119393480628,
1.1317430621360933,
7.127280248446255
],
[
2.3182463277035854,
1.7304684862557507,
6.529142473620683
],
[
0.27171100259871195,
0.5706251057606759,
6.058823125999233
],
[
5.159617662742377,
2.8871908911334536,
8.736134332715245
],
[
2.1097970480633497,
0.544255457799497,
4.419788381969951
],
[
2.657321633909034,
4.376801978127077,
3.9438781311507984
],
[
6.760602629018459,
3.566767467337102,
5.244757901528174
]
] |
[
[
5.6354842748334635,
0,
3.0519326597262237
],
[
2.746941814088117,
5.7689013260072,
1.488235937491894
],
[
0,
0,
6.5605455599999996
]
] |
[
38,
38,
5,
5,
5,
5,
5,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.70414
| 0.9854
| 0.047615
| 5
| 5
|
[
"B",
"H",
"O",
"Sr"
] |
mp-1189318
|
mp-1189318
|
Tm2Se3
|
# generated using pymatgen
data_Tm2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.39736184
_cell_length_b 12.78855577
_cell_length_c 7.01370125
_cell_angle_alpha 79.31849936
_cell_angle_beta 69.72130058
_cell_angle_gamma 30.96020006
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2Se3
_chemical_formula_sum 'Tm8 Se12'
_cell_volume 564.08303721
_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 0.33355500 0.33355500 0.16644500 1
Tm Tm1 1 0.16644500 0.16644500 0.33355500 1
Tm Tm2 1 0.91644500 0.91644500 0.08355500 1
Tm Tm3 1 0.08355500 0.08355500 0.91644500 1
Tm Tm4 1 0.99768000 0.99768000 0.50232000 1
Tm Tm5 1 0.50232000 0.50232000 0.99768000 1
Tm Tm6 1 0.25232000 0.25232000 0.74768000 1
Tm Tm7 1 0.74768000 0.74768000 0.25232000 1
Se Se8 1 0.00777300 0.49222700 0.49222700 1
Se Se9 1 0.49222700 0.00777300 0.00777300 1
Se Se10 1 0.24222700 0.75777300 0.75777300 1
Se Se11 1 0.75777300 0.24222700 0.24222700 1
Se Se12 1 0.66370900 0.17392100 0.84197800 1
Se Se13 1 0.84197800 0.32039200 0.66370900 1
Se Se14 1 0.32039200 0.84197800 0.17392100 1
Se Se15 1 0.17392100 0.66370900 0.32039200 1
Se Se16 1 0.58629100 0.07607900 0.40802200 1
Se Se17 1 0.40802200 0.92960800 0.58629100 1
Se Se18 1 0.92960800 0.40802200 0.07607900 1
Se Se19 1 0.07607900 0.58629100 0.92960800 1
|
# generated using pymatgen
data_Tm2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15473600
_cell_length_b 11.41351400
_cell_length_c 24.24229600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2Se3
_chemical_formula_sum 'Tm32 Se48'
_cell_volume 2256.33214801
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.25000000 0.16644500 1.0
Tm Tm1 1 0.25000000 0.25000000 0.33355500 1.0
Tm Tm2 1 0.00000000 0.00000000 0.08355500 1.0
Tm Tm3 1 0.50000000 0.00000000 0.41644500 1.0
Tm Tm4 1 0.25000000 0.75000000 0.00232000 1.0
Tm Tm5 1 0.25000000 0.75000000 0.49768000 1.0
Tm Tm6 1 0.50000000 0.00000000 0.24768000 1.0
Tm Tm7 1 0.00000000 0.00000000 0.25232000 1.0
Tm Tm8 1 0.25000000 0.75000000 0.66644500 1.0
Tm Tm9 1 0.25000000 0.75000000 0.83355500 1.0
Tm Tm10 1 0.00000000 0.50000000 0.58355500 1.0
Tm Tm11 1 0.50000000 0.50000000 0.91644500 1.0
Tm Tm12 1 0.25000000 0.25000000 0.50232000 1.0
Tm Tm13 1 0.25000000 0.25000000 0.99768000 1.0
Tm Tm14 1 0.50000000 0.50000000 0.74768000 1.0
Tm Tm15 1 0.00000000 0.50000000 0.75232000 1.0
Tm Tm16 1 0.75000000 0.25000000 0.66644500 1.0
Tm Tm17 1 0.75000000 0.25000000 0.83355500 1.0
Tm Tm18 1 0.50000000 0.00000000 0.58355500 1.0
Tm Tm19 1 0.00000000 0.00000000 0.91644500 1.0
Tm Tm20 1 0.75000000 0.75000000 0.50232000 1.0
Tm Tm21 1 0.75000000 0.75000000 0.99768000 1.0
Tm Tm22 1 0.00000000 0.00000000 0.74768000 1.0
Tm Tm23 1 0.50000000 0.00000000 0.75232000 1.0
Tm Tm24 1 0.75000000 0.75000000 0.16644500 1.0
Tm Tm25 1 0.75000000 0.75000000 0.33355500 1.0
Tm Tm26 1 0.50000000 0.50000000 0.08355500 1.0
Tm Tm27 1 0.00000000 0.50000000 0.41644500 1.0
Tm Tm28 1 0.75000000 0.25000000 0.00232000 1.0
Tm Tm29 1 0.75000000 0.25000000 0.49768000 1.0
Tm Tm30 1 0.00000000 0.50000000 0.24768000 1.0
Tm Tm31 1 0.50000000 0.50000000 0.25232000 1.0
Se Se32 1 0.00777300 0.25000000 0.25000000 1.0
Se Se33 1 0.49222700 0.25000000 0.25000000 1.0
Se Se34 1 0.24222700 0.00000000 0.00000000 1.0
Se Se35 1 0.75777300 0.00000000 0.00000000 1.0
Se Se36 1 0.49205050 0.25284350 0.08118500 1.0
Se Se37 1 0.00794950 0.25284350 0.41881500 1.0
Se Se38 1 0.99205050 0.74715650 0.41881500 1.0
Se Se39 1 0.50794950 0.74715650 0.08118500 1.0
Se Se40 1 0.75794950 0.99715650 0.16881500 1.0
Se Se41 1 0.74205050 0.99715650 0.33118500 1.0
Se Se42 1 0.25794950 0.00284350 0.33118500 1.0
Se Se43 1 0.24205050 0.00284350 0.16881500 1.0
Se Se44 1 0.00777300 0.75000000 0.75000000 1.0
Se Se45 1 0.49222700 0.75000000 0.75000000 1.0
Se Se46 1 0.24222700 0.50000000 0.50000000 1.0
Se Se47 1 0.75777300 0.50000000 0.50000000 1.0
Se Se48 1 0.49205050 0.75284350 0.58118500 1.0
Se Se49 1 0.00794950 0.75284350 0.91881500 1.0
Se Se50 1 0.99205050 0.24715650 0.91881500 1.0
Se Se51 1 0.50794950 0.24715650 0.58118500 1.0
Se Se52 1 0.75794950 0.49715650 0.66881500 1.0
Se Se53 1 0.74205050 0.49715650 0.83118500 1.0
Se Se54 1 0.25794950 0.50284350 0.83118500 1.0
Se Se55 1 0.24205050 0.50284350 0.66881500 1.0
Se Se56 1 0.50777300 0.25000000 0.75000000 1.0
Se Se57 1 0.99222700 0.25000000 0.75000000 1.0
Se Se58 1 0.74222700 0.00000000 0.50000000 1.0
Se Se59 1 0.25777300 0.00000000 0.50000000 1.0
Se Se60 1 0.99205050 0.25284350 0.58118500 1.0
Se Se61 1 0.50794950 0.25284350 0.91881500 1.0
Se Se62 1 0.49205050 0.74715650 0.91881500 1.0
Se Se63 1 0.00794950 0.74715650 0.58118500 1.0
Se Se64 1 0.25794950 0.99715650 0.66881500 1.0
Se Se65 1 0.24205050 0.99715650 0.83118500 1.0
Se Se66 1 0.75794950 0.00284350 0.83118500 1.0
Se Se67 1 0.74205050 0.00284350 0.66881500 1.0
Se Se68 1 0.50777300 0.75000000 0.25000000 1.0
Se Se69 1 0.99222700 0.75000000 0.25000000 1.0
Se Se70 1 0.74222700 0.50000000 0.00000000 1.0
Se Se71 1 0.25777300 0.50000000 0.00000000 1.0
Se Se72 1 0.99205050 0.75284350 0.08118500 1.0
Se Se73 1 0.50794950 0.75284350 0.41881500 1.0
Se Se74 1 0.49205050 0.24715650 0.41881500 1.0
Se Se75 1 0.00794950 0.24715650 0.08118500 1.0
Se Se76 1 0.25794950 0.49715650 0.16881500 1.0
Se Se77 1 0.24205050 0.49715650 0.33118500 1.0
Se Se78 1 0.75794950 0.50284350 0.33118500 1.0
Se Se79 1 0.74205050 0.50284350 0.16881500 1.0
|
[
[
0.16645170854249347,
5.334572824862509,
7.014148024991758
],
[
-0.5577851257757295,
4.265104745656249,
3.1744378799554354
],
[
3.971774433766763,
5.865051007409375,
8.268730830848614
],
[
0.36211841715911103,
0.5347340396031308,
1.9198550725181613
],
[
5.602978140859812,
3.1850450221971847,
10.785271400552666
],
[
3.456140978225172,
0.01484750130906965,
-0.5966854987663012
],
[
1.0935278441456169,
1.6147937630621958,
5.797592387023906
],
[
3.2403650067802583,
4.78499128395031,
4.390993516342874
],
[
-1.2454525722178402,
3.24963805267668,
5.7240758533585625
],
[
0.8541191549846041,
6.3500395178420765,
4.464510051588631
],
[
1.049785863601221,
1.5502007325826979,
-0.6297829008849651
],
[
3.284106987324654,
4.849584314429808,
-1.9701869657482565
],
[
4.170132549008661,
1.01130683269901,
9.643840049586716
],
[
4.942731293650366,
2.152190113244883,
0.5447458521816753
],
[
0.09485573948034294,
5.286728031851043,
0.5860827746896651
],
[
-0.5399338802876216,
4.349345116230074,
9.602503130275501
],
[
2.5263734359967702,
3.788531952560369,
6.939023737989859
],
[
1.753774691355064,
2.6476486720144967,
3.249562165394898
],
[
4.043370402828915,
5.9128958004208405,
1.9082403111507067
],
[
0.3442671716710016,
0.4504936690293057,
8.280345592198096
]
] |
[
[
6.89217269362205,
0,
-1.2999849348970236
],
[
-2.5582798426961735,
6.399785047012505,
-1.2999849317361982
],
[
0,
0,
12.788555770000002
]
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -2.150634
| 1.3705
| 0
| 70
| 70
|
[
"Se",
"Tm"
] |
mp-1027645
|
mp-1027645
|
Mo3WS8
|
# generated using pymatgen
data_Mo3WS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19145912
_cell_length_b 3.19145912
_cell_length_c 35.82707100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00002328
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3WS8
_chemical_formula_sum 'Mo3 W1 S8'
_cell_volume 316.02424811
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.09389700 1
Mo Mo1 1 0.33333300 0.66666700 0.46964500 1
Mo Mo2 1 0.66666700 0.33333300 0.28177400 1
W W3 1 0.66666700 0.33333300 0.65755500 1
S S4 1 0.33333300 0.66666700 0.32548700 1
S S5 1 0.33333300 0.66666700 0.70145800 1
S S6 1 0.66666700 0.33333300 0.05022800 1
S S7 1 0.66666700 0.33333300 0.42599100 1
S S8 1 0.66666700 0.33333300 0.13759100 1
S S9 1 0.66666700 0.33333300 0.51334000 1
S S10 1 0.33333300 0.66666700 0.23812300 1
S S11 1 0.33333300 0.66666700 0.61365900 1
|
# generated using pymatgen
data_Mo3WS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19145912
_cell_length_b 3.19145912
_cell_length_c 35.82707100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3WS8
_chemical_formula_sum 'Mo3 W1 S8'
_cell_volume 316.02432164
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.09389700 1.0
Mo Mo1 1 0.33333333 0.66666667 0.46964500 1.0
Mo Mo2 1 0.66666667 0.33333333 0.28177400 1.0
W W3 1 0.66666667 0.33333333 0.65755500 1.0
S S4 1 0.33333333 0.66666667 0.32548700 1.0
S S5 1 0.33333333 0.66666667 0.70145800 1.0
S S6 1 0.66666667 0.33333333 0.05022800 1.0
S S7 1 0.66666667 0.33333333 0.42599100 1.0
S S8 1 0.66666667 0.33333333 0.13759100 1.0
S S9 1 0.66666667 0.33333333 0.51334000 1.0
S S10 1 0.33333333 0.66666667 0.23812300 1.0
S S11 1 0.33333333 0.66666667 0.61365900 1.0
|
[
[
1.595728998499315,
0.9212949990806749,
32.463016514313
],
[
1.595728998499315,
0.9212949990806749,
19.001066240205
],
[
6.220410114037056e-16,
1.8425899981613503,
25.731933896045998
],
[
6.220410114037056e-16,
1.8425899981613503,
12.268801328595
],
[
1.595728998499315,
0.9212949990806749,
24.165825141422996
],
[
1.595728998499315,
0.9212949990806749,
10.695885430481999
],
[
6.220410114037056e-16,
1.8425899981613503,
34.027548877811995
],
[
6.220410114037056e-16,
1.8425899981613503,
20.565061197638997
],
[
6.220410114037056e-16,
1.8425899981613503,
30.897588474038997
],
[
6.220410114037056e-16,
1.8425899981613503,
17.435602372859996
],
[
1.595728998499315,
0.9212949990806749,
27.295821372267
],
[
1.595728998499315,
0.9212949990806749,
13.841466437211
]
] |
[
[
3.1914579969986296,
0,
9.040664711102722e-16
],
[
-1.5957289984993148,
2.763884997242025,
1.9542050979588144e-16
],
[
0,
0,
35.827071
]
] |
[
42,
42,
42,
74,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.187667
| 1.2524
| 0.001994
| 156
| 156
|
[
"Mo",
"S",
"W"
] |
mp-1215374
|
mp-1215374
|
Zr4Sc5N10
|
# generated using pymatgen
data_Zr4Sc5N10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58379394
_cell_length_b 5.58379394
_cell_length_c 10.20429210
_cell_angle_alpha 89.94268716
_cell_angle_beta 89.94268716
_cell_angle_gamma 47.59899559
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4Sc5N10
_chemical_formula_sum 'Zr4 Sc5 N10'
_cell_volume 234.94092387
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69892500 0.69892500 0.09698600 1
Zr Zr1 1 0.40563100 0.40563100 0.19576400 1
Zr Zr2 1 0.59436900 0.59436900 0.80423600 1
Zr Zr3 1 0.30107500 0.30107500 0.90301400 1
Sc Sc4 1 0.09910900 0.09910900 0.29856900 1
Sc Sc5 1 0.80125200 0.80125200 0.40359900 1
Sc Sc6 1 0.50000000 0.50000000 0.50000000 1
Sc Sc7 1 0.19874800 0.19874800 0.59640100 1
Sc Sc8 1 0.90089100 0.90089100 0.70143100 1
N N9 1 0.40101000 0.40101000 0.70206300 1
N N10 1 0.30038900 0.30038900 0.40011500 1
N N11 1 0.10639000 0.10639000 0.78805800 1
N N12 1 0.00000000 0.00000000 0.50000000 1
N N13 1 0.69961100 0.69961100 0.59988500 1
N N14 1 0.89361000 0.89361000 0.21194200 1
N N15 1 0.59899000 0.59899000 0.29793700 1
N N16 1 0.78622300 0.78622300 0.89579100 1
N N17 1 0.50000000 0.50000000 0.00000000 1
N N18 1 0.21377700 0.21377700 0.10420900 1
|
# generated using pymatgen
data_Zr4Sc5N10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.21793200
_cell_length_b 4.50653800
_cell_length_c 10.20429210
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.06263950
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4Sc5N10
_chemical_formula_sum 'Zr8 Sc10 N20'
_cell_volume 469.88184766
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69892500 0.00000000 0.90301400 1.0
Zr Zr1 1 0.90563100 0.50000000 0.80423600 1.0
Zr Zr2 1 0.59436900 0.00000000 0.19576400 1.0
Zr Zr3 1 0.80107500 0.50000000 0.09698600 1.0
Zr Zr4 1 0.19892500 0.50000000 0.90301400 1.0
Zr Zr5 1 0.40563100 0.00000000 0.80423600 1.0
Zr Zr6 1 0.09436900 0.50000000 0.19576400 1.0
Zr Zr7 1 0.30107500 0.00000000 0.09698600 1.0
Sc Sc8 1 0.59910900 0.50000000 0.70143100 1.0
Sc Sc9 1 0.80125200 0.00000000 0.59640100 1.0
Sc Sc10 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc11 1 0.69874800 0.50000000 0.40359900 1.0
Sc Sc12 1 0.90089100 0.00000000 0.29856900 1.0
Sc Sc13 1 0.09910900 0.00000000 0.70143100 1.0
Sc Sc14 1 0.30125200 0.50000000 0.59640100 1.0
Sc Sc15 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc16 1 0.19874800 0.00000000 0.40359900 1.0
Sc Sc17 1 0.40089100 0.50000000 0.29856900 1.0
N N18 1 0.90101000 0.50000000 0.29793700 1.0
N N19 1 0.80038900 0.50000000 0.59988500 1.0
N N20 1 0.60639000 0.50000000 0.21194200 1.0
N N21 1 0.00000000 0.00000000 0.50000000 1.0
N N22 1 0.69961100 0.00000000 0.40011500 1.0
N N23 1 0.89361000 0.00000000 0.78805800 1.0
N N24 1 0.59899000 0.00000000 0.70206300 1.0
N N25 1 0.78622300 0.00000000 0.10420900 1.0
N N26 1 0.00000000 0.50000000 0.00000000 1.0
N N27 1 0.71377700 0.50000000 0.89579100 1.0
N N28 1 0.40101000 0.00000000 0.29793700 1.0
N N29 1 0.30038900 0.00000000 0.59988500 1.0
N N30 1 0.10639000 0.00000000 0.21194200 1.0
N N31 1 0.50000000 0.50000000 0.50000000 1.0
N N32 1 0.19961100 0.50000000 0.40011500 1.0
N N33 1 0.39361000 0.50000000 0.78805800 1.0
N N34 1 0.09899000 0.50000000 0.70206300 1.0
N N35 1 0.28622300 0.50000000 0.10420900 1.0
N N36 1 0.50000000 0.00000000 0.00000000 1.0
N N37 1 0.21377700 0.00000000 0.89579100 1.0
|
[
[
2.253268999619455,
2.0326009080201106,
0.9918956471402912
],
[
-6.655053460441862e-17,
4.144707497404074,
2.0021643065845813
],
[
2.2532689996194564,
0.9642554484803311,
8.207713249063756
],
[
6.315924706272233e-17,
3.076362037864294,
9.217981908508046
],
[
6.042943089059269e-17,
1.012688417207315,
3.0477924258526023
],
[
2.253268999619455,
3.0781706107471383,
4.121807346637846
],
[
2.2532689996194555,
0,
5.10214605
],
[
1.5975680430355535e-16,
2.030792335137267,
6.088070209010491
],
[
2.253268999619456,
4.096274528677091,
7.162085129795736
],
[
-2.3204869657046763e-16,
4.097490461858211,
7.168535571741379
],
[
3.2273832671473245e-16,
3.069352540702541,
4.086245952464997
],
[
-2.064642928572311e-17,
1.0870851356252837,
8.042762496994653
],
[
0,
0,
5.10214605
],
[
2.253268999619455,
2.0396104051818638,
6.12363160318334
],
[
2.2532689996194555,
4.021877810259122,
2.167115058653684
],
[
2.253268999619456,
1.0114724840261946,
3.0413419839069578
],
[
2.2532689996194555,
2.924605402519744,
9.144110396295169
],
[
2.2532689996194555,
0,
10.2042921
],
[
-3.843154972630708e-17,
2.184357543364661,
1.0657671593531692
]
] |
[
[
4.506537999238911,
0,
2.759458668001925e-16
],
[
-2.2532689996194555,
5.108962945884405,
0.005585455648336882
],
[
0,
0,
10.2042921
]
] |
[
40,
40,
40,
40,
21,
21,
21,
21,
21,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.90622
| 0
| 0.01034
| 12
| 12
|
[
"N",
"Sc",
"Zr"
] |
mp-1103609
|
mp-1103609
|
Nb4NiP
|
# generated using pymatgen
data_Nb4NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16434900
_cell_length_b 6.16434900
_cell_length_c 4.99120500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4NiP
_chemical_formula_sum 'Nb8 Ni2 P2'
_cell_volume 189.66179002
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.66042800 0.16426800 0.50000000 1
Nb Nb1 1 0.33957200 0.83573200 0.50000000 1
Nb Nb2 1 0.83573200 0.66042800 0.50000000 1
Nb Nb3 1 0.16426800 0.33957200 0.50000000 1
Nb Nb4 1 0.33957200 0.16426800 0.00000000 1
Nb Nb5 1 0.66042800 0.83573200 0.00000000 1
Nb Nb6 1 0.16426800 0.66042800 0.00000000 1
Nb Nb7 1 0.83573200 0.33957200 0.00000000 1
Ni Ni8 1 0.00000000 0.00000000 0.25000000 1
Ni Ni9 1 0.00000000 0.00000000 0.75000000 1
P P10 1 0.50000000 0.50000000 0.25000000 1
P P11 1 0.50000000 0.50000000 0.75000000 1
|
# generated using pymatgen
data_Nb4NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16434900
_cell_length_b 6.16434900
_cell_length_c 4.99120500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4NiP
_chemical_formula_sum 'Nb8 Ni2 P2'
_cell_volume 189.66179002
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.16426800 0.66042800 0.50000000 1.0
Nb Nb1 1 0.83573200 0.33957200 0.50000000 1.0
Nb Nb2 1 0.66042800 0.83573200 0.50000000 1.0
Nb Nb3 1 0.33957200 0.16426800 0.50000000 1.0
Nb Nb4 1 0.16426800 0.33957200 0.00000000 1.0
Nb Nb5 1 0.83573200 0.66042800 0.00000000 1.0
Nb Nb6 1 0.66042800 0.16426800 0.00000000 1.0
Nb Nb7 1 0.33957200 0.83573200 0.00000000 1.0
Ni Ni8 1 0.00000000 0.00000000 0.25000000 1.0
Ni Ni9 1 0.00000000 0.00000000 0.75000000 1.0
P P10 1 0.50000000 0.50000000 0.25000000 1.0
P P11 1 0.50000000 0.50000000 0.75000000 1.0
|
[
[
2.4956024999999995,
4.071108681371999,
1.0126052815320004
],
[
2.4956025,
2.0932403186279998,
5.1517437184679995
],
[
2.495602499999999,
5.1517437184679995,
4.071108681371999
],
[
2.4956024999999995,
1.012605281532,
2.093240318628
],
[
-1.2817400280269827e-16,
2.0932403186279998,
1.0126052815320001
],
[
-2.49283510781161e-16,
4.071108681371999,
5.1517437184679995
],
[
-6.200419084139334e-17,
1.012605281532,
4.071108681371999
],
[
-3.1545332274246584e-16,
5.1517437184679995,
2.093240318628
],
[
1.24780125,
0,
7.640579033922831e-17
],
[
3.7434037499999993,
0,
2.292173710176849e-16
],
[
1.2478012499999998,
3.0821745,
3.0821745000000003
],
[
3.7434037499999993,
3.0821745,
3.0821745000000003
]
] |
[
[
4.991205,
0,
3.0562316135691323e-16
],
[
-3.7745751358385936e-16,
6.164349,
3.7745751358385936e-16
],
[
0,
0,
6.164349
]
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
28,
28,
15,
15
] |
[
1,
1,
1
] | -0.439405
| 0
| 0.057899
| 124
| 124
|
[
"Nb",
"Ni",
"P"
] |
mp-1079126
|
mp-1079126
|
Eu2FeH6
|
# generated using pymatgen
data_Eu2FeH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14808809
_cell_length_b 5.14808809
_cell_length_c 5.14808809
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2FeH6
_chemical_formula_sum 'Eu2 Fe1 H6'
_cell_volume 96.47680475
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Eu Eu1 1 0.25000000 0.25000000 0.25000000 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
H H3 1 0.77792700 0.77792700 0.22207300 1
H H4 1 0.22207300 0.77792700 0.22207300 1
H H5 1 0.77792700 0.22207300 0.22207300 1
H H6 1 0.22207300 0.22207300 0.77792700 1
H H7 1 0.77792700 0.22207300 0.77792700 1
H H8 1 0.22207300 0.77792700 0.77792700 1
|
# generated using pymatgen
data_Eu2FeH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28049600
_cell_length_b 7.28049600
_cell_length_c 7.28049600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2FeH6
_chemical_formula_sum 'Eu8 Fe4 H24'
_cell_volume 385.90721854
_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 0.75000000 0.25000000 0.25000000 1.0
Eu Eu1 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu2 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu3 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu4 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu5 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.25000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe8 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe9 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe10 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe11 1 0.50000000 0.50000000 0.00000000 1.0
H H12 1 0.77792700 0.00000000 0.00000000 1.0
H H13 1 0.00000000 0.50000000 0.72207300 1.0
H H14 1 0.00000000 0.22207300 0.00000000 1.0
H H15 1 0.72207300 0.50000000 0.00000000 1.0
H H16 1 0.00000000 0.50000000 0.27792700 1.0
H H17 1 0.00000000 0.77792700 0.00000000 1.0
H H18 1 0.77792700 0.50000000 0.50000000 1.0
H H19 1 0.00000000 0.00000000 0.22207300 1.0
H H20 1 0.00000000 0.72207300 0.50000000 1.0
H H21 1 0.72207300 0.00000000 0.50000000 1.0
H H22 1 0.00000000 0.00000000 0.77792700 1.0
H H23 1 0.00000000 0.27792700 0.50000000 1.0
H H24 1 0.27792700 0.00000000 0.50000000 1.0
H H25 1 0.50000000 0.50000000 0.22207300 1.0
H H26 1 0.50000000 0.22207300 0.50000000 1.0
H H27 1 0.22207300 0.50000000 0.50000000 1.0
H H28 1 0.50000000 0.50000000 0.77792700 1.0
H H29 1 0.50000000 0.77792700 0.50000000 1.0
H H30 1 0.27792700 0.50000000 0.00000000 1.0
H H31 1 0.50000000 0.00000000 0.72207300 1.0
H H32 1 0.50000000 0.72207300 0.00000000 1.0
H H33 1 0.22207300 0.00000000 0.00000000 1.0
H H34 1 0.50000000 0.00000000 0.27792700 1.0
H H35 1 0.50000000 0.27792700 0.00000000 1.0
|
[
[
1.486125022286703,
1.050849080949937,
2.574044045
],
[
4.458375066860109,
3.1525472428498107,
7.722132134999999
],
[
0,
0,
0
],
[
4.624387120849712,
3.2699354919845662,
5.148088089999999
],
[
2.1461815064352527,
3.2699354919845667,
6.578880768589429
],
[
2.1461815064352523,
3.269935491984566,
3.7172954114105696
],
[
1.3201129682970998,
0.9334608318151817,
5.148088089999999
],
[
3.798318582711559,
0.9334608318151807,
3.717295411410569
],
[
3.79831858271156,
0.9334608318151821,
6.578880768589428
]
] |
[
[
4.45837506686011,
0,
2.5740440449999995
],
[
1.4861250222867022,
4.203396323799748,
2.574044045
],
[
0,
0,
5.148088089999999
]
] |
[
63,
63,
26,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.623952
| 0.0282
| 0
| 225
| 225
|
[
"Eu",
"Fe",
"H"
] |
mp-1226726
|
mp-1226726
|
CdAg
|
# generated using pymatgen
data_CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18293979
_cell_length_b 5.18293979
_cell_length_c 5.18293962
_cell_angle_alpha 34.28437616
_cell_angle_beta 34.28437616
_cell_angle_gamma 34.28438801
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdAg
_chemical_formula_sum 'Cd1 Ag1'
_cell_volume 39.39821703
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05528146
_cell_length_b 3.05528146
_cell_length_c 14.62058642
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdAg
_chemical_formula_sum 'Cd3 Ag3'
_cell_volume 118.19466497
_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
Cd Cd0 1 0.33333333 0.66666667 0.16666667 1.0
Cd Cd1 1 1.00000000 1.00000000 0.50000000 1.0
Cd Cd2 1 0.66666667 0.33333333 0.83333333 1.0
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag4 1 0.66666667 0.33333333 0.33333333 1.0
Ag Ag5 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
2.120223936165991,
1.3018289385651953,
3.491995424084141
],
[
0,
0,
0
]
] |
[
[
2.919553929746962,
0,
0.9005256140841408
],
[
1.32089394258502,
2.6036578771303907,
0.9005256140841408
],
[
0,
0,
5.18293962
]
] |
[
48,
47
] |
[
1,
1,
1
] | -0.018673
| 0
| 0.044896
| 166
| 166
|
[
"Ag",
"Cd"
] |
mp-1224549
|
mp-1224549
|
GdZnSi
|
# generated using pymatgen
data_GdZnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13533151
_cell_length_b 4.13533151
_cell_length_c 4.10578300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999217
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdZnSi
_chemical_formula_sum 'Gd1 Zn1 Si1'
_cell_volume 60.80612382
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Zn Zn1 1 0.33333300 0.66666700 0.50000000 1
Si Si2 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_GdZnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13533151
_cell_length_b 4.13533151
_cell_length_c 4.10578300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdZnSi
_chemical_formula_sum 'Gd1 Zn1 Si1'
_cell_volume 60.80611900
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Zn Zn1 1 0.33333333 0.66666667 0.50000000 1.0
Si Si2 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
4.570420786407363e-16,
1.1937674744319817,
2.067665591860603
],
[
2.0528915000000003,
2.3875349488639626,
-3.2627879465147506e-7
],
[
2.0528915,
0,
1.2570335022359044e-16
]
] |
[
[
4.105783,
0,
2.5140670044718087e-16
],
[
1.3711262359222081e-15,
3.5813024232959436,
-2.067666244418192
],
[
0,
0,
4.13533151
]
] |
[
64,
30,
14
] |
[
1,
1,
1
] | -0.605393
| 0
| 0
| 187
| 187
|
[
"Gd",
"Si",
"Zn"
] |
mp-3849
|
mp-3849
|
TlFeS2
|
# generated using pymatgen
data_TlFeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50470466
_cell_length_b 6.50470466
_cell_length_c 6.84423668
_cell_angle_alpha 64.48877275
_cell_angle_beta 64.48877275
_cell_angle_gamma 46.14618598
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlFeS2
_chemical_formula_sum 'Tl2 Fe2 S4'
_cell_volume 184.52915248
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.68263600 0.68263600 0.35920500 1
Tl Tl1 1 0.31736400 0.31736400 0.64079500 1
Fe Fe2 1 0.25055700 0.74944300 0.00000000 1
Fe Fe3 1 0.74944300 0.25055700 0.00000000 1
S S4 1 0.34338400 0.34338400 0.06647600 1
S S5 1 0.65661600 0.65661600 0.93352400 1
S S6 1 0.04032200 0.04032200 0.72520700 1
S S7 1 0.95967800 0.95967800 0.27479300 1
|
# generated using pymatgen
data_TlFeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.96872999
_cell_length_b 5.09845400
_cell_length_c 6.84423668
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.91338156
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlFeS2
_chemical_formula_sum 'Tl4 Fe4 S8'
_cell_volume 369.05830447
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.31736400 0.00000000 0.35920500 1.0
Tl Tl1 1 0.18263600 0.50000000 0.64079500 1.0
Tl Tl2 1 0.81736400 0.50000000 0.35920500 1.0
Tl Tl3 1 0.68263600 0.00000000 0.64079500 1.0
Fe Fe4 1 0.00000000 0.74944300 0.00000000 1.0
Fe Fe5 1 0.00000000 0.25055700 0.00000000 1.0
Fe Fe6 1 0.50000000 0.24944300 0.00000000 1.0
Fe Fe7 1 0.50000000 0.75055700 0.00000000 1.0
S S8 1 0.15661600 0.50000000 0.06647600 1.0
S S9 1 0.34338400 0.00000000 0.93352400 1.0
S S10 1 0.45967800 0.50000000 0.72520700 1.0
S S11 1 0.04032200 0.00000000 0.27479300 1.0
S S12 1 0.65661600 0.00000000 0.06647600 1.0
S S13 1 0.84338400 0.50000000 0.93352400 1.0
S S14 1 0.95967800 0.00000000 0.72520700 1.0
S S15 1 0.54032200 0.50000000 0.27479300 1.0
|
[
[
-4.966581977745172e-16,
3.356519069573428,
0.6802948580458594
],
[
2.5492269988154312,
1.9316028812045876,
3.362443891197123
],
[
3.821000659346466,
0,
6.844236679999999
],
[
-1.271773660531035,
5.288121950778017,
4.0427387492429805
],
[
2.549226998815431,
1.6564090148860997,
-0.42254132230720265
],
[
1.0174755202179107e-15,
3.6317129358919167,
4.4652800715501835
],
[
2.5492269988154304,
4.861666644179475,
2.3879144183637107
],
[
2.1934805535766955e-15,
0.4264553065985409,
1.6548243308792718
]
] |
[
[
5.098453997630862,
0,
3.121902684399331e-16
],
[
-2.5492269988154317,
5.2881219507780175,
-2.80149793075702
],
[
0,
0,
6.84423668
]
] |
[
81,
81,
26,
26,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.622194
| 0
| 0.077073
| 12
| 12
|
[
"Tl",
"Fe",
"S"
] |
mp-1091416
|
mp-1091416
|
SrCuTeF
|
# generated using pymatgen
data_SrCuTeF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27636600
_cell_length_b 4.27636600
_cell_length_c 9.22155300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCuTeF
_chemical_formula_sum 'Sr2 Cu2 Te2 F2'
_cell_volume 168.63736304
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.85253400 1
Sr Sr1 1 0.50000000 0.00000000 0.14746600 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1
Te Te4 1 0.00000000 0.50000000 0.32625700 1
Te Te5 1 0.50000000 0.00000000 0.67374300 1
F F6 1 0.50000000 0.50000000 0.00000000 1
F F7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_SrCuTeF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27636600
_cell_length_b 4.27636600
_cell_length_c 9.22155300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCuTeF
_chemical_formula_sum 'Sr2 Cu2 Te2 F2'
_cell_volume 168.63736304
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.85253400 1.0
Sr Sr1 1 0.50000000 0.00000000 0.14746600 1.0
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
Te Te4 1 0.00000000 0.50000000 0.32625700 1.0
Te Te5 1 0.50000000 0.00000000 0.67374300 1.0
F F6 1 0.50000000 0.50000000 0.00000000 1.0
F F7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.3092594834706428e-16,
2.138183,
7.861687465302
],
[
2.138183,
0,
1.3598655346980002
],
[
2.138183,
2.138183,
4.6107765
],
[
0,
0,
4.6107765
],
[
-1.3092594834706428e-16,
2.138183,
3.0085962171210006
],
[
2.138183,
0,
6.212956782879
],
[
2.138183,
2.138183,
2.6185189669412855e-16
],
[
0,
0,
0
]
] |
[
[
4.276366,
0,
2.6185189669412855e-16
],
[
-2.6185189669412855e-16,
4.276366,
2.6185189669412855e-16
],
[
0,
0,
9.221553
]
] |
[
38,
38,
29,
29,
52,
52,
9,
9
] |
[
1,
1,
1
] | -2.126846
| 1.5171
| 0.018133
| 129
| 129
|
[
"Cu",
"F",
"Sr",
"Te"
] |
mp-1215321
|
mp-1215321
|
ZrMnFe
|
# generated using pymatgen
data_ZrMnFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98368057
_cell_length_b 4.98368057
_cell_length_c 8.05810800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.49580356
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrMnFe
_chemical_formula_sum 'Zr4 Mn4 Fe4'
_cell_volume 172.45373497
_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 0.33341400 0.66658600 0.31529300 1
Zr Zr1 1 0.66646800 0.33353200 0.18833800 1
Zr Zr2 1 0.66646800 0.33353200 0.81166200 1
Zr Zr3 1 0.33341400 0.66658600 0.68470700 1
Mn Mn4 1 0.66331600 0.82945300 0.00000000 1
Mn Mn5 1 0.17054700 0.33668400 0.00000000 1
Mn Mn6 1 0.99920600 0.00079400 0.25436200 1
Mn Mn7 1 0.99920600 0.00079400 0.74563800 1
Fe Fe8 1 0.83096200 0.16903800 0.50000000 1
Fe Fe9 1 0.34022700 0.16984800 0.50000000 1
Fe Fe10 1 0.83015200 0.65977300 0.50000000 1
Fe Fe11 1 0.16836800 0.83163200 0.00000000 1
|
# generated using pymatgen
data_ZrMnFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94628600
_cell_length_b 8.65346999
_cell_length_c 8.05810800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrMnFe
_chemical_formula_sum 'Zr8 Mn8 Fe8'
_cell_volume 344.90746946
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.16658600 0.68470700 1.0
Zr Zr1 1 0.00000000 0.33353200 0.81166200 1.0
Zr Zr2 1 0.00000000 0.33353200 0.18833800 1.0
Zr Zr3 1 0.50000000 0.16658600 0.31529300 1.0
Zr Zr4 1 0.00000000 0.66658600 0.68470700 1.0
Zr Zr5 1 0.50000000 0.83353200 0.81166200 1.0
Zr Zr6 1 0.50000000 0.83353200 0.18833800 1.0
Zr Zr7 1 0.00000000 0.66658600 0.31529300 1.0
Mn Mn8 1 0.25361550 0.08306850 0.00000000 1.0
Mn Mn9 1 0.74638450 0.08306850 0.00000000 1.0
Mn Mn10 1 0.00000000 0.00079400 0.74563800 1.0
Mn Mn11 1 0.00000000 0.00079400 0.25436200 1.0
Mn Mn12 1 0.75361550 0.58306850 0.00000000 1.0
Mn Mn13 1 0.24638450 0.58306850 0.00000000 1.0
Mn Mn14 1 0.50000000 0.50079400 0.74563800 1.0
Mn Mn15 1 0.50000000 0.50079400 0.25436200 1.0
Fe Fe16 1 0.00000000 0.16903800 0.50000000 1.0
Fe Fe17 1 0.24496250 0.41481050 0.50000000 1.0
Fe Fe18 1 0.75503750 0.41481050 0.50000000 1.0
Fe Fe19 1 0.50000000 0.33163200 0.00000000 1.0
Fe Fe20 1 0.50000000 0.66903800 0.50000000 1.0
Fe Fe21 1 0.74496250 0.91481050 0.50000000 1.0
Fe Fe22 1 0.25503750 0.91481050 0.50000000 1.0
Fe Fe23 1 0.00000000 0.83163200 0.00000000 1.0
|
[
[
2.473142998239983,
1.4415469524123015,
5.517442954356001
],
[
7.620163793187604e-17,
2.8862091540224255,
6.540460055496001
],
[
7.620163793187604e-17,
2.8862091540224255,
1.5176479445039999
],
[
2.473142998239983,
1.4415469524123015,
2.5406650456440016
],
[
1.2544547961402641,
0.7188307721925086,
5.224498808636187e-16
],
[
3.6918312003397014,
0.7188307721925086,
1.2129024221736824e-15
],
[
2.5712033660719884e-19,
0.006870855175196665,
6.008431532904001
],
[
2.5712033660719884e-19,
0.006870855175196665,
2.049676467096
],
[
-4.383817245435165e-17,
1.462765260837469,
4.029054
],
[
1.2116545834127237,
3.589550214925761,
4.029054000000001
],
[
-1.211654583412724,
3.589550214925762,
4.029054
],
[
2.4731429982399824,
2.8697675610339184,
1.3676600487670881e-15
]
] |
[
[
4.946285996479966,
0,
1.4011687855974372e-15
],
[
-2.473142998239983,
4.32673499697544,
3.051624229011678e-16
],
[
0,
0,
8.058108
]
] |
[
40,
40,
40,
40,
25,
25,
25,
25,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.191024
| 0
| 0.042906
| 38
| 38
|
[
"Fe",
"Mn",
"Zr"
] |
mp-1220731
|
mp-1220731
|
NaLaNb2O7
|
# generated using pymatgen
data_NaLaNb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93106900
_cell_length_b 3.93106900
_cell_length_c 11.18403110
_cell_angle_alpha 79.87800305
_cell_angle_beta 79.87800305
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaNb2O7
_chemical_formula_sum 'Na1 La1 Nb2 O7'
_cell_volume 167.40707379
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.75000000 0.25000000 0.50000000 1
La La1 1 0.00000000 0.00000000 0.00000000 1
Nb Nb2 1 0.39345700 0.39345700 0.21308600 1
Nb Nb3 1 0.60654300 0.60654300 0.78691400 1
O O4 1 0.58643100 0.08643100 0.82713700 1
O O5 1 0.08565200 0.58565200 0.82869500 1
O O6 1 0.41434800 0.91434800 0.17130500 1
O O7 1 0.91356900 0.41356900 0.17286300 1
O O8 1 0.31004800 0.31004800 0.37990500 1
O O9 1 0.68995200 0.68995200 0.62009500 1
O O10 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_NaLaNb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93106900
_cell_length_b 3.93106900
_cell_length_c 21.66618599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaNb2O7
_chemical_formula_sum 'Na2 La2 Nb4 O14'
_cell_volume 334.81414743
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.00000000 0.25000000 1.0
Na Na1 1 0.00000000 0.50000000 0.75000000 1.0
La La2 1 0.00000000 0.00000000 0.00000000 1.0
La La3 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb4 1 0.50000000 0.50000000 0.10654300 1.0
Nb Nb5 1 0.00000000 0.00000000 0.39345700 1.0
Nb Nb6 1 0.00000000 0.00000000 0.60654300 1.0
Nb Nb7 1 0.50000000 0.50000000 0.89345700 1.0
O O8 1 0.50000000 0.00000000 0.41356850 1.0
O O9 1 0.00000000 0.50000000 0.41434750 1.0
O O10 1 0.00000000 0.50000000 0.08565250 1.0
O O11 1 0.50000000 0.00000000 0.08643150 1.0
O O12 1 0.50000000 0.50000000 0.18995250 1.0
O O13 1 0.00000000 0.00000000 0.31004750 1.0
O O14 1 0.50000000 0.50000000 0.00000000 1.0
O O15 1 0.00000000 0.50000000 0.91356850 1.0
O O16 1 0.50000000 0.00000000 0.91434750 1.0
O O17 1 0.50000000 0.00000000 0.58565250 1.0
O O18 1 0.00000000 0.50000000 0.58643150 1.0
O O19 1 0.00000000 0.00000000 0.68995250 1.0
O O20 1 0.50000000 0.50000000 0.81004750 1.0
O O21 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.871579877706142,
0.9669797586645833,
4.9011510862823355
],
[
0,
0,
0
],
[
1.4741061448798431,
1.5218598196195643,
8.25721973042348
],
[
2.272443401525084,
2.34605921503877,
1.5450822658636596
],
[
2.2587603916147976,
0.334311978003589,
1.4684480323886644
],
[
0.2592316205107922,
2.2652583864047577,
1.4520995024918055
],
[
1.4907077168867773,
3.5366201655827445,
8.350202317517802
],
[
3.4843993637974844,
1.599647539325578,
8.333854140176006
],
[
1.1616103170991907,
1.1992366929387126,
6.506760165325672
],
[
2.584939229305736,
2.6686823417196215,
3.2955418309614672
],
[
1.8732747732024633,
1.933959517329167,
-0.6908646399951968
]
] |
[
[
3.8698849822098205,
0,
-0.6908644637176656
],
[
-0.12333543580489371,
3.867919034658335,
-0.6908648162727284
],
[
0,
0,
11.184031276277533
]
] |
[
11,
57,
41,
41,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.176012
| 1.4924
| 0.058063
| 119
| 119
|
[
"La",
"Na",
"Nb",
"O"
] |
mp-1104838
|
mp-1104838
|
GdGa6
|
# generated using pymatgen
data_GdGa6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02249000
_cell_length_b 6.02249000
_cell_length_c 7.63183600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdGa6
_chemical_formula_sum 'Gd2 Ga12'
_cell_volume 276.80963608
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.50000000 0.00000000 1
Gd Gd1 1 0.50000000 0.00000000 0.00000000 1
Ga Ga2 1 0.50000000 0.50000000 0.16233100 1
Ga Ga3 1 0.00000000 0.00000000 0.83766900 1
Ga Ga4 1 0.50000000 0.50000000 0.83766900 1
Ga Ga5 1 0.00000000 0.00000000 0.16233100 1
Ga Ga6 1 0.18629600 0.68629600 0.35082500 1
Ga Ga7 1 0.81370400 0.31370400 0.35082500 1
Ga Ga8 1 0.68629600 0.18629600 0.64917500 1
Ga Ga9 1 0.31370400 0.81370400 0.64917500 1
Ga Ga10 1 0.18629600 0.31370400 0.64917500 1
Ga Ga11 1 0.81370400 0.68629600 0.64917500 1
Ga Ga12 1 0.68629600 0.81370400 0.35082500 1
Ga Ga13 1 0.31370400 0.18629600 0.35082500 1
|
# generated using pymatgen
data_GdGa6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02249000
_cell_length_b 6.02249000
_cell_length_c 7.63183600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdGa6
_chemical_formula_sum 'Gd2 Ga12'
_cell_volume 276.80963608
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.50000000 0.00000000 1.0
Gd Gd1 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga2 1 0.50000000 0.50000000 0.16233100 1.0
Ga Ga3 1 0.00000000 0.00000000 0.83766900 1.0
Ga Ga4 1 0.50000000 0.50000000 0.83766900 1.0
Ga Ga5 1 0.00000000 0.00000000 0.16233100 1.0
Ga Ga6 1 0.18629600 0.68629600 0.35082500 1.0
Ga Ga7 1 0.81370400 0.31370400 0.35082500 1.0
Ga Ga8 1 0.68629600 0.18629600 0.64917500 1.0
Ga Ga9 1 0.31370400 0.81370400 0.64917500 1.0
Ga Ga10 1 0.18629600 0.31370400 0.64917500 1.0
Ga Ga11 1 0.81370400 0.68629600 0.64917500 1.0
Ga Ga12 1 0.68629600 0.81370400 0.35082500 1.0
Ga Ga13 1 0.31370400 0.18629600 0.35082500 1.0
|
[
[
-1.843855775349236e-16,
3.011245,
1.843855775349236e-16
],
[
3.011245,
0,
1.843855775349236e-16
],
[
3.011245,
3.011245,
1.2388835697160003
],
[
0,
0,
6.392952430284
],
[
3.011245,
3.011245,
6.392952430284001
],
[
0,
0,
1.2388835697159999
],
[
1.1219657970399999,
4.13321079704,
2.6774388647
],
[
4.90052420296,
1.88927920296,
2.6774388647000005
],
[
4.13321079704,
1.12196579704,
4.9543971353
],
[
1.8892792029599998,
4.90052420296,
4.9543971353
],
[
1.1219657970399999,
1.88927920296,
4.9543971353
],
[
4.90052420296,
4.13321079704,
4.9543971353
],
[
4.13321079704,
4.90052420296,
2.6774388647000005
],
[
1.88927920296,
1.12196579704,
2.6774388647
]
] |
[
[
6.02249,
0,
3.687711550698472e-16
],
[
-3.687711550698472e-16,
6.02249,
3.687711550698472e-16
],
[
0,
0,
7.631836
]
] |
[
64,
64,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.323897
| 0
| 0
| 125
| 125
|
[
"Ga",
"Gd"
] |
mp-23267
|
mp-23267
|
BeCl2
|
# generated using pymatgen
data_BeCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58585999
_cell_length_b 6.58585999
_cell_length_c 6.58585999
_cell_angle_alpha 133.04884295
_cell_angle_beta 128.35003846
_cell_angle_gamma 72.35696567
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeCl2
_chemical_formula_sum 'Be2 Cl4'
_cell_volume 160.04940767
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.75000000 0.75000000 1
Be Be1 1 0.00000000 0.25000000 0.25000000 1
Cl Cl2 1 0.29542200 0.60348200 0.69194000 1
Cl Cl3 1 0.70457800 0.39651800 0.30806000 1
Cl Cl4 1 0.91154200 0.10348200 0.80806000 1
Cl Cl5 1 0.08845800 0.89651800 0.19194000 1
|
# generated using pymatgen
data_BeCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24706200
_cell_length_b 5.73791200
_cell_length_c 10.63197599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeCl2
_chemical_formula_sum 'Be4 Cl8'
_cell_volume 320.09881479
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.75000000 0.00000000 0.00000000 1.0
Be Be1 1 0.25000000 0.00000000 0.00000000 1.0
Be Be2 1 0.25000000 0.50000000 0.50000000 1.0
Be Be3 1 0.75000000 0.50000000 0.50000000 1.0
Cl Cl4 1 0.00000000 0.69194000 0.60348200 1.0
Cl Cl5 1 0.50000000 0.80806000 0.89651800 1.0
Cl Cl6 1 0.50000000 0.30806000 0.60348200 1.0
Cl Cl7 1 0.00000000 0.19194000 0.89651800 1.0
Cl Cl8 1 0.50000000 0.19194000 0.10348200 1.0
Cl Cl9 1 0.00000000 0.30806000 0.39651800 1.0
Cl Cl10 1 0.00000000 0.80806000 0.10348200 1.0
Cl Cl11 1 0.50000000 0.69194000 0.39651800 1.0
|
[
[
2.52399451400375,
5.049485774039766,
2.5186327128131403
],
[
0.11761330246396007,
5.049485774039766,
3.5637376664189047
],
[
1.1434730452659794,
3.55775658770139,
2.6328762875386396
],
[
2.583712074507665,
1.4917291863383757,
-0.6367960515283803
],
[
4.218700144918622,
0.4466674126000098,
3.127806307929869
],
[
-0.4915150251449776,
4.602818361439756,
-1.1317260719196103
]
] |
[
[
4.81276242307958,
0,
-2.090209907211528
],
[
-1.0855773033059346,
5.049485774039766,
-2.499569846778214
],
[
0,
0,
6.58585999
]
] |
[
4,
4,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.837467
| 6.3427
| 0
| 72
| 72
|
[
"Be",
"Cl"
] |
mp-1206370
|
mp-1206370
|
Mg2Sb3
|
# generated using pymatgen
data_Mg2Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69536220
_cell_length_b 4.69536220
_cell_length_c 7.49032500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000278
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Sb3
_chemical_formula_sum 'Mg2 Sb3'
_cell_volume 143.01101190
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.16483300 1
Mg Mg1 1 0.66666700 0.33333300 0.83516700 1
Sb Sb2 1 0.33333300 0.66666700 0.58027500 1
Sb Sb3 1 0.66666700 0.33333300 0.41972500 1
Sb Sb4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Mg2Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69536220
_cell_length_b 4.69536220
_cell_length_c 7.49032500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Sb3
_chemical_formula_sum 'Mg2 Sb3'
_cell_volume 143.01101607
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16483300 1.0
Mg Mg1 1 0.66666667 0.33333333 0.83516700 1.0
Sb Sb2 1 0.33333333 0.66666667 0.58027500 1.0
Sb Sb3 1 0.66666667 0.33333333 0.41972500 1.0
Sb Sb4 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.3476810013511784,
1.3554343340413706,
6.255672259275001
],
[
-1.1005420651376144e-15,
2.710868668082742,
1.2346527407250008
],
[
2.3476810013511784,
1.3554343340413706,
3.143876660625001
],
[
-1.1005420651376144e-15,
2.710868668082742,
4.346448339375001
],
[
0,
0,
0
]
] |
[
[
4.695362002702357,
0,
1.330087803242426e-15
],
[
-2.3476810013511797,
4.066303002124112,
2.875080144533737e-16
],
[
0,
0,
7.490325
]
] |
[
12,
12,
51,
51,
51
] |
[
1,
1,
1
] | -0.221506
| 0
| 0.071332
| 164
| 164
|
[
"Mg",
"Sb"
] |
mp-20924
|
mp-20924
|
U(FeSi)2
|
# generated using pymatgen
data_U(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41406501
_cell_length_b 5.41406501
_cell_length_c 5.41406501
_cell_angle_alpha 137.11104723
_cell_angle_beta 137.11104723
_cell_angle_gamma 62.26723614
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(FeSi)2
_chemical_formula_sum 'U1 Fe2 Si2'
_cell_volume 72.62678247
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.25000000 0.75000000 0.50000000 1
Fe Fe2 1 0.75000000 0.25000000 0.50000000 1
Si Si3 1 0.62978100 0.62978100 0.00000000 1
Si Si4 1 0.37021900 0.37021900 0.00000000 1
|
# generated using pymatgen
data_U(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95875800
_cell_length_b 3.95875800
_cell_length_c 9.26848800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(FeSi)2
_chemical_formula_sum 'U2 Fe4 Si4'
_cell_volume 145.25356517
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.00000000 0.50000000 0.75000000 1.0
Fe Fe3 1 0.50000000 0.00000000 0.75000000 1.0
Fe Fe4 1 0.50000000 0.00000000 0.25000000 1.0
Fe Fe5 1 0.00000000 0.50000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.87021900 1.0
Si Si7 1 0.00000000 0.00000000 0.62978100 1.0
Si Si8 1 0.00000000 0.00000000 0.37021900 1.0
Si Si9 1 0.50000000 0.50000000 0.12978100 1.0
|
[
[
0,
0,
0
],
[
0.4948044748232092,
2.7304372455454478,
1.2597128949155827
],
[
2.621403009322818,
0.9101457485151494,
1.2597128951436058
],
[
1.9625282655729694,
2.292769998582477,
-0.4177032404479241
],
[
1.1536792185730582,
1.3478129954781204,
2.937129030507113
]
] |
[
[
3.6847022765726223,
0,
-1.4473196097423826
],
[
-0.5684947924265951,
3.6405829940605967,
-1.4473196101984287
],
[
0,
0,
5.41406501
]
] |
[
92,
26,
26,
14,
14
] |
[
1,
1,
1
] | -0.494124
| 0
| 0
| 139
| 139
|
[
"U",
"Fe",
"Si"
] |
mp-12729
|
mp-12729
|
Ba2TmRuO6
|
# generated using pymatgen
data_Ba2TmRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93127815
_cell_length_b 5.93127815
_cell_length_c 5.93127815
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TmRuO6
_chemical_formula_sum 'Ba2 Tm1 Ru1 O6'
_cell_volume 147.54682710
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 1
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Tm Tm2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76293900 0.23706100 0.76293900 1
O O5 1 0.23706100 0.23706100 0.76293900 1
O O6 1 0.76293900 0.76293900 0.23706100 1
O O7 1 0.76293900 0.23706100 0.23706100 1
O O8 1 0.23706100 0.76293900 0.23706100 1
O O9 1 0.23706100 0.76293900 0.76293900 1
|
# generated using pymatgen
data_Ba2TmRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38809400
_cell_length_b 8.38809400
_cell_length_c 8.38809400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TmRuO6
_chemical_formula_sum 'Ba8 Tm4 Ru4 O24'
_cell_volume 590.18730881
_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 0.25000000 0.75000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.75000000 1.0
Tm Tm8 1 0.00000000 0.50000000 0.00000000 1.0
Tm Tm9 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm10 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm11 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
O O16 1 0.00000000 0.50000000 0.26293900 1.0
O O17 1 0.73706100 0.50000000 0.00000000 1.0
O O18 1 0.76293900 0.00000000 0.00000000 1.0
O O19 1 0.00000000 0.23706100 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.73706100 1.0
O O21 1 0.00000000 0.76293900 0.00000000 1.0
O O22 1 0.00000000 0.00000000 0.76293900 1.0
O O23 1 0.73706100 0.00000000 0.50000000 1.0
O O24 1 0.76293900 0.50000000 0.50000000 1.0
O O25 1 0.00000000 0.73706100 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.23706100 1.0
O O27 1 0.00000000 0.26293900 0.50000000 1.0
O O28 1 0.50000000 0.50000000 0.76293900 1.0
O O29 1 0.23706100 0.50000000 0.50000000 1.0
O O30 1 0.26293900 0.00000000 0.50000000 1.0
O O31 1 0.50000000 0.23706100 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.23706100 1.0
O O33 1 0.50000000 0.76293900 0.50000000 1.0
O O34 1 0.50000000 0.00000000 0.26293900 1.0
O O35 1 0.23706100 0.00000000 0.00000000 1.0
O O36 1 0.26293900 0.50000000 0.00000000 1.0
O O37 1 0.50000000 0.73706100 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.73706100 1.0
O O39 1 0.50000000 0.26293900 0.00000000 1.0
|
[
[
1.7122125182705223,
1.2107170825015814,
2.965639075
],
[
5.136637554811568,
3.6321512475047455,
8.896917225
],
[
3.4244250365410447,
2.421434165003163,
5.931278149999999
],
[
0,
0,
0
],
[
4.32483993122411,
1.1480552091796303,
4.3717138045171495
],
[
1.623595247174912,
1.1480552091796303,
5.931278149999999
],
[
5.225254825907175,
3.694813120826697,
5.93127815
],
[
2.524010141857978,
3.694813120826697,
4.3717138045171495
],
[
2.524010141857978,
3.694813120826697,
7.490842495482849
],
[
4.32483993122411,
1.1480552091796303,
7.490842495482848
]
] |
[
[
5.136637554811569,
0,
2.9656390749999995
],
[
1.7122125182705212,
4.842868330006327,
2.965639075
],
[
0,
0,
5.931278149999999
]
] |
[
56,
56,
69,
44,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.877235
| 0.0806
| 0
| 225
| 225
|
[
"Ba",
"O",
"Ru",
"Tm"
] |
mp-1217304
|
mp-1217304
|
ThMn2Co3
|
# generated using pymatgen
data_ThMn2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11296561
_cell_length_b 5.11296561
_cell_length_c 3.90410900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999502
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThMn2Co3
_chemical_formula_sum 'Th1 Mn2 Co3'
_cell_volume 88.38902270
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.66666700 0.33333300 0.00000000 1
Mn Mn2 1 0.33333300 0.66666700 0.00000000 1
Co Co3 1 0.50000000 0.50000000 0.50000000 1
Co Co4 1 0.50000000 0.00000000 0.50000000 1
Co Co5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_ThMn2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11296561
_cell_length_b 5.11296561
_cell_length_c 3.90410900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThMn2Co3
_chemical_formula_sum 'Th1 Mn2 Co3'
_cell_volume 88.38901809
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.66666667 0.33333333 0.00000000 1.0
Mn Mn2 1 0.33333333 0.66666667 0.00000000 1.0
Co Co3 1 0.50000000 0.50000000 0.50000000 1.0
Co Co4 1 0.50000000 0.00000000 0.50000000 1.0
Co Co5 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.9041090000000005,
1.475986109713004,
2.5564826767111337
],
[
1.1301828439396331e-15,
2.951972219426008,
-2.5657773338875696e-7
],
[
1.952054500000001,
2.2139791645695057,
3.8347240150667004
],
[
1.952054500000001,
2.2139791645695053,
1.2782412100666998
],
[
1.9520545,
1.2659601414656886e-16,
2.556482805
]
] |
[
[
3.904109,
0,
2.390577295186187e-16
],
[
1.6952742659094494e-15,
4.427958329139011,
-2.5564831898666
],
[
0,
0,
5.11296561
]
] |
[
90,
25,
25,
27,
27,
27
] |
[
1,
1,
1
] | -0.105929
| 0
| 0.031789
| 191
| 191
|
[
"Co",
"Mn",
"Th"
] |
mp-862732
|
mp-862732
|
PmZn3
|
# generated using pymatgen
data_PmZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43755597
_cell_length_b 6.43755597
_cell_length_c 4.45191000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999969
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmZn3
_chemical_formula_sum 'Pm2 Zn6'
_cell_volume 159.77875949
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Pm Pm1 1 0.66666700 0.33333300 0.25000000 1
Zn Zn2 1 0.14625500 0.29250900 0.25000000 1
Zn Zn3 1 0.70749100 0.85374500 0.25000000 1
Zn Zn4 1 0.14625500 0.85374500 0.25000000 1
Zn Zn5 1 0.85374500 0.70749100 0.75000000 1
Zn Zn6 1 0.29250900 0.14625500 0.75000000 1
Zn Zn7 1 0.85374500 0.14625500 0.75000000 1
|
# generated using pymatgen
data_PmZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43755597
_cell_length_b 6.43755597
_cell_length_c 4.45191000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmZn3
_chemical_formula_sum 'Pm2 Zn6'
_cell_volume 159.77875898
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
Pm Pm1 1 0.66666667 0.33333333 0.25000000 1.0
Zn Zn2 1 0.14625450 0.29250900 0.25000000 1.0
Zn Zn3 1 0.70749100 0.85374550 0.25000000 1.0
Zn Zn4 1 0.14625450 0.85374550 0.25000000 1.0
Zn Zn5 1 0.85374550 0.70749100 0.75000000 1.0
Zn Zn6 1 0.29250900 0.14625450 0.75000000 1.0
Zn Zn7 1 0.85374550 0.14625450 0.75000000 1.0
|
[
[
1.1129775000000013,
3.7167246838129593,
-2.01094152892111e-8
],
[
3.3389325000000007,
1.85836234190648,
3.2187779749452927
],
[
3.3389325000000016,
4.759702672772842,
-1.806497325719913
],
[
3.3389325000000003,
1.6307631308061672,
-0.0000032276012617520967
],
[
3.3389325000000016,
4.759702672772842,
1.8064908366590067
],
[
1.1129775000000002,
0.8153843529465965,
5.025275280555792
],
[
1.1129775000000015,
3.944323894913271,
3.21878118243714
],
[
1.1129775000000002,
0.8153843529465965,
1.4122871181768717
]
] |
[
[
4.45191,
0,
2.7260086657960465e-16
],
[
2.1344603680463184e-15,
5.575087025719438,
-3.2187780151641223
],
[
0,
0,
6.43755597
]
] |
[
61,
61,
30,
30,
30,
30,
30,
30
] |
[
1,
1,
1
] | -0.321196
| 0
| 0
| 194
| 194
|
[
"Pm",
"Zn"
] |
mp-8719
|
mp-8719
|
K2MnTe2
|
# generated using pymatgen
data_K2MnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80378639
_cell_length_b 8.80378639
_cell_length_c 8.80378639
_cell_angle_alpha 133.10615390
_cell_angle_beta 129.58036237
_cell_angle_gamma 71.30610514
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2MnTe2
_chemical_formula_sum 'K4 Mn2 Te4'
_cell_volume 375.87251954
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46532800 0.14264600 0.32268200 1
K K1 1 0.53467200 0.85735400 0.67731800 1
K K2 1 0.18003600 0.35735400 0.82268200 1
K K3 1 0.81996400 0.64264600 0.17731800 1
Mn Mn4 1 0.00000000 0.25000000 0.25000000 1
Mn Mn5 1 0.00000000 0.75000000 0.75000000 1
Te Te6 1 0.08982300 0.89242600 0.19739800 1
Te Te7 1 0.91017700 0.10757400 0.80260200 1
Te Te8 1 0.30497200 0.60757400 0.69739800 1
Te Te9 1 0.69502800 0.39242600 0.30260200 1
|
# generated using pymatgen
data_K2MnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00604200
_cell_length_b 7.49967000
_cell_length_c 14.30723400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2MnTe2
_chemical_formula_sum 'K8 Mn4 Te8'
_cell_volume 751.74503853
_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 0.82268200 0.64264600 1.0
K K1 1 0.00000000 0.67731800 0.85735400 1.0
K K2 1 0.50000000 0.32268200 0.85735400 1.0
K K3 1 0.00000000 0.17731800 0.64264600 1.0
K K4 1 0.00000000 0.32268200 0.14264600 1.0
K K5 1 0.50000000 0.17731800 0.35735400 1.0
K K6 1 0.00000000 0.82268200 0.35735400 1.0
K K7 1 0.50000000 0.67731800 0.14264600 1.0
Mn Mn8 1 0.25000000 0.00000000 0.00000000 1.0
Mn Mn9 1 0.75000000 0.00000000 0.00000000 1.0
Mn Mn10 1 0.75000000 0.50000000 0.50000000 1.0
Mn Mn11 1 0.25000000 0.50000000 0.50000000 1.0
Te Te12 1 0.00000000 0.19739750 0.89242550 1.0
Te Te13 1 0.50000000 0.30260250 0.60757450 1.0
Te Te14 1 0.00000000 0.69739750 0.60757450 1.0
Te Te15 1 0.50000000 0.80260250 0.89242550 1.0
Te Te16 1 0.50000000 0.69739750 0.39242550 1.0
Te Te17 1 0.00000000 0.80260250 0.10757450 1.0
Te Te18 1 0.50000000 0.19739750 0.10757450 1.0
Te Te19 1 0.00000000 0.30260250 0.39242550 1.0
|
[
[
4.769930484620441,
3.551512000067177,
2.194152504858936
],
[
0.27218299165214593,
3.0909005445717357,
0.6275671977272753
],
[
2.9946318286081612,
5.446539159752302,
-1.8991201759579466
],
[
2.047481647664427,
1.1958733848866112,
4.720839878544157
],
[
0.22145353544502777,
6.642412544638913,
4.91249444011173
],
[
3.435226829330067,
6.642412544638913,
-5.285141774905284
],
[
-0.5695460289440862,
6.045771122641812,
-1.313200358811503
],
[
5.611659505216674,
0.5966414219971017,
4.134920061397713
],
[
1.5594215926343817,
4.616662706075294,
3.5955289996440456
],
[
3.482691883638205,
2.025749838563619,
-0.7738092970578342
]
] |
[
[
6.427546587770079,
0,
-2.787699650034025
],
[
-1.385433111497492,
6.642412544638913,
-3.194367037379765
],
[
0,
0,
8.80378639
]
] |
[
19,
19,
19,
19,
25,
25,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.962486
| 0
| 0
| 72
| 72
|
[
"K",
"Mn",
"Te"
] |
mp-1247747
|
mp-1247747
|
TaCr3S8
|
# generated using pymatgen
data_TaCr3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77277692
_cell_length_b 6.92385750
_cell_length_c 6.90297265
_cell_angle_alpha 60.05015606
_cell_angle_beta 59.35053931
_cell_angle_gamma 59.43052664
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCr3S8
_chemical_formula_sum 'Ta1 Cr3 S8'
_cell_volume 226.84753474
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99993100 0.49986800 0.50031300 1
Cr Cr1 1 0.49987400 0.50040800 0.49959100 1
Cr Cr2 1 0.49979400 0.49993200 0.00003500 1
Cr Cr3 1 0.50050000 0.99952500 0.50008400 1
S S4 1 0.74059200 0.75297600 0.75347200 1
S S5 1 0.25957800 0.24699900 0.74669500 1
S S6 1 0.25930000 0.74714400 0.24668100 1
S S7 1 0.73300300 0.25553500 0.25592100 1
S S8 1 0.74067000 0.25298300 0.75332400 1
S S9 1 0.26683200 0.74450700 0.74431800 1
S S10 1 0.25946000 0.24714000 0.24643700 1
S S11 1 0.74046100 0.75298800 0.25311900 1
|
# generated using pymatgen
data_TaCr3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91341507
_cell_length_b 6.91341507
_cell_length_c 16.43321392
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCr3S8
_chemical_formula_sum 'Ta3 Cr9 S24'
_cell_volume 680.20278382
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta1 1 0.66666667 0.33333333 0.83333333 1.0
Ta Ta2 1 0.33333333 0.66666667 0.16666667 1.0
Cr Cr3 1 0.16666667 0.83333333 0.33333333 1.0
Cr Cr4 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr5 1 0.33333333 0.16666667 0.66666667 1.0
Cr Cr6 1 0.83333333 0.16666667 0.66666667 1.0
Cr Cr7 1 0.16666667 0.33333333 0.33333333 1.0
Cr Cr8 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr9 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr10 1 0.83333333 0.66666667 0.66666667 1.0
Cr Cr11 1 0.66666667 0.83333333 0.33333333 1.0
S S12 1 0.16668717 0.83331283 0.58675933 1.0
S S13 1 0.83331283 0.66662567 0.41324067 1.0
S S14 1 0.33337433 0.16668717 0.41324067 1.0
S S15 1 0.00000000 0.00000000 0.25595567 1.0
S S16 1 0.99995900 0.49997950 0.25342600 1.0
S S17 1 0.33333333 0.66666667 0.41071100 1.0
S S18 1 0.16664617 0.83335383 0.07990733 1.0
S S19 1 0.50002050 0.00004100 0.25342600 1.0
S S20 1 0.83335383 0.16664617 0.92009267 1.0
S S21 1 0.49997950 0.99995900 0.74657400 1.0
S S22 1 0.00004100 0.50002050 0.74657400 1.0
S S23 1 0.66666667 0.33333333 0.58928900 1.0
S S24 1 0.66662567 0.83331283 0.58675933 1.0
S S25 1 0.00000000 0.00000000 0.74404433 1.0
S S26 1 0.83331283 0.16668717 0.41324067 1.0
S S27 1 0.16668717 0.33337433 0.58675933 1.0
S S28 1 0.50002050 0.49997950 0.25342600 1.0
S S29 1 0.16664617 0.33329233 0.07990733 1.0
S S30 1 0.66670767 0.83335383 0.07990733 1.0
S S31 1 0.33333333 0.66666667 0.92262233 1.0
S S32 1 0.33329233 0.16664617 0.92009267 1.0
S S33 1 0.66666667 0.33333333 0.07737767 1.0
S S34 1 0.49997950 0.50002050 0.74657400 1.0
S S35 1 0.83335383 0.66670767 0.92009267 1.0
|
[
[
2.969524939865693,
0.0006296362491086202,
5.019020250214748
],
[
3.9415903528594347,
2.8101621495456315,
6.638378063913968
],
[
7.878140940236972,
5.620408625374623,
9.884761311769571
],
[
2.9708799253851446,
0.0006127709924337942,
1.6268066272948112
],
[
1.9433391761367085,
1.38879766945555,
3.279034928731859
],
[
1.9956785040247702,
1.423832429316489,
6.757113427282518
],
[
4.966645040552626,
1.4230060317395372,
4.983921315342472
],
[
4.89495635714581,
1.3742879269649992,
8.264113047581995
],
[
2.9123345079880028,
4.199319611143525,
8.295995698298388
],
[
2.9826597954283205,
4.248116420449201,
5.015666765655599
],
[
5.936162424767821,
4.233387429621909,
10.001187420296873
],
[
5.883928674053274,
4.197020314483844,
6.523524798311116
]
] |
[
[
5.942336011511477,
0,
3.2470007705774995
],
[
1.9364757281849334,
5.621752224156196,
3.2429108671732227
],
[
0,
0,
6.7905532342462855
]
] |
[
73,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.002224
| 0
| 0.029177
| 166
| 166
|
[
"Cr",
"S",
"Ta"
] |
mp-1185515
|
mp-1185515
|
LuMg2Sc
|
# generated using pymatgen
data_LuMg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18627186
_cell_length_b 5.18627186
_cell_length_c 5.18627186
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuMg2Sc
_chemical_formula_sum 'Lu1 Mg2 Sc1'
_cell_volume 98.63949425
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Mg Mg1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.75000000 0.75000000 0.75000000 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LuMg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33449600
_cell_length_b 7.33449600
_cell_length_c 7.33449600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuMg2Sc
_chemical_formula_sum 'Lu4 Mg8 Sc4'
_cell_volume 394.55797741
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu2 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu3 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg4 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg5 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg6 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg7 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg8 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg9 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg10 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg11 1 0.25000000 0.75000000 0.25000000 1.0
Sc Sc12 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc13 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc14 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.9942954544615805,
2.1172866207258387,
5.18627186
],
[
4.491443181692371,
3.175929931088758,
7.77940779
],
[
1.49714772723079,
1.0586433103629185,
2.59313593
],
[
0,
0,
0
]
] |
[
[
4.491443181692371,
0,
2.5931359300000003
],
[
1.4971477272307905,
4.2345732414516775,
2.59313593
],
[
0,
0,
5.186271859999999
]
] |
[
71,
12,
12,
21
] |
[
1,
1,
1
] | -0.033564
| 0
| 0.009487
| 225
| 225
|
[
"Lu",
"Mg",
"Sc"
] |
mp-1078242
|
mp-1078242
|
YAlPd2
|
# generated using pymatgen
data_YAlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37414638
_cell_length_b 4.37414638
_cell_length_c 9.19046300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000582
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAlPd2
_chemical_formula_sum 'Y2 Al2 Pd4'
_cell_volume 152.28412181
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.25000000 1
Y Y1 1 0.66666700 0.33333300 0.75000000 1
Al Al2 1 0.00000000 0.00000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
Pd Pd4 1 0.33333300 0.66666700 0.92185300 1
Pd Pd5 1 0.66666700 0.33333300 0.07814700 1
Pd Pd6 1 0.66666700 0.33333300 0.42185300 1
Pd Pd7 1 0.33333300 0.66666700 0.57814700 1
|
# generated using pymatgen
data_YAlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37414638
_cell_length_b 4.37414638
_cell_length_c 9.19046300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAlPd2
_chemical_formula_sum 'Y2 Al2 Pd4'
_cell_volume 152.28413042
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.25000000 1.0
Y Y1 1 0.66666667 0.33333333 0.75000000 1.0
Al Al2 1 0.00000000 0.00000000 0.50000000 1.0
Al Al3 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd4 1 0.33333333 0.66666667 0.92185300 1.0
Pd Pd5 1 0.66666667 0.33333333 0.07814700 1.0
Pd Pd6 1 0.66666667 0.33333333 0.42185300 1.0
Pd Pd7 1 0.33333333 0.66666667 0.57814700 1.0
|
[
[
2.187072997604767,
1.262707332010391,
6.892847250000001
],
[
-6.059651297485142e-16,
2.5254146640207824,
2.2976157499999994
],
[
0,
0,
4.5952315
],
[
0,
0,
0
],
[
2.187072997604767,
1.262707332010391,
0.7182071120610005
],
[
-6.059651297485142e-16,
2.5254146640207824,
8.472255887939001
],
[
-6.059651297485142e-16,
2.5254146640207824,
5.313438612061
],
[
2.187072997604767,
1.262707332010391,
3.877024387939001
]
] |
[
[
4.374145995209534,
0,
1.2390947139925374e-15
],
[
-2.187072997604768,
3.7881219960311734,
2.678392181634491e-16
],
[
0,
0,
9.190463
]
] |
[
39,
39,
13,
13,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.943198
| 0
| 0
| 194
| 194
|
[
"Al",
"Pd",
"Y"
] |
mp-1228199
|
mp-1228199
|
Ba4Cr2MoWO12
|
# generated using pymatgen
data_Ba4Cr2MoWO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77032032
_cell_length_b 5.77001666
_cell_length_c 10.06267342
_cell_angle_alpha 73.43403046
_cell_angle_beta 73.44020654
_cell_angle_gamma 60.02717401
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Cr2MoWO12
_chemical_formula_sum 'Ba4 Cr2 Mo1 W1 O12'
_cell_volume 274.04981798
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87716400 0.87714800 0.36842900 1
Ba Ba1 1 0.12284600 0.12284500 0.63159400 1
Ba Ba2 1 0.37281800 0.37286200 0.88176200 1
Ba Ba3 1 0.62717100 0.62714100 0.11821600 1
Cr Cr4 1 0.25115200 0.25110300 0.24678300 1
Cr Cr5 1 0.74889500 0.74888800 0.75324800 1
Mo Mo6 1 0.99995400 0.00000800 0.99996700 1
W W7 1 0.49993900 0.50001200 0.49997100 1
O O8 1 0.62183400 0.62183100 0.61878200 1
O O9 1 0.37819600 0.37817600 0.38124700 1
O O10 1 0.37826200 0.86207900 0.38137700 1
O O11 1 0.62175100 0.13788900 0.61864000 1
O O12 1 0.86209600 0.37823800 0.38139500 1
O O13 1 0.13793300 0.62176600 0.61861000 1
O O14 1 0.87641000 0.87643200 0.86936100 1
O O15 1 0.12358300 0.12355300 0.13061200 1
O O16 1 0.87651500 0.37857200 0.86889700 1
O O17 1 0.12348200 0.62145500 0.13109900 1
O O18 1 0.37852400 0.87655900 0.86889600 1
O O19 1 0.62147500 0.12344200 0.13111400 1
|
# generated using pymatgen
data_Ba4Cr2MoWO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77142933
_cell_length_b 5.77142933
_cell_length_c 28.50526583
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Cr2MoWO12
_chemical_formula_sum 'Ba12 Cr6 Mo3 W3 O36'
_cell_volume 822.28523449
_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
Ba Ba0 1 0.33333333 0.66666667 0.78941633 1.0
Ba Ba1 1 0.00000000 0.00000000 0.87725033 1.0
Ba Ba2 1 0.66666667 0.33333333 0.96052733 1.0
Ba Ba3 1 0.66666667 0.33333333 0.70613933 1.0
Ba Ba4 1 0.00000000 0.00000000 0.12274967 1.0
Ba Ba5 1 0.66666667 0.33333333 0.21058367 1.0
Ba Ba6 1 0.33333333 0.66666667 0.29386067 1.0
Ba Ba7 1 0.33333333 0.66666667 0.03947267 1.0
Ba Ba8 1 0.66666667 0.33333333 0.45608300 1.0
Ba Ba9 1 0.33333333 0.66666667 0.54391700 1.0
Ba Ba10 1 0.00000000 0.00000000 0.62719400 1.0
Ba Ba11 1 0.00000000 0.00000000 0.37280600 1.0
Cr Cr12 1 0.00000000 0.00000000 0.74886767 1.0
Cr Cr13 1 0.33333333 0.66666667 0.91779900 1.0
Cr Cr14 1 0.66666667 0.33333333 0.08220100 1.0
Cr Cr15 1 0.00000000 0.00000000 0.25113233 1.0
Cr Cr16 1 0.33333333 0.66666667 0.41553433 1.0
Cr Cr17 1 0.66666667 0.33333333 0.58446567 1.0
Mo Mo18 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo19 1 0.66666667 0.33333333 0.33333333 1.0
Mo Mo20 1 0.33333333 0.66666667 0.66666667 1.0
W W21 1 0.66666667 0.33333333 0.83333333 1.0
W W22 1 0.33333333 0.66666667 0.16666667 1.0
W W23 1 1.00000000 1.00000000 0.50000000 1.0
O O24 1 0.98957967 0.49478983 0.87286733 1.0
O O25 1 0.34375367 0.17187683 0.79379933 1.0
O O26 1 0.82812317 0.65624633 0.79379933 1.0
O O27 1 0.50521017 0.01042033 0.87286733 1.0
O O28 1 0.82812317 0.17187683 0.79379933 1.0
O O29 1 0.50521017 0.49478983 0.87286733 1.0
O O30 1 0.66580933 0.83290467 0.95639367 1.0
O O31 1 0.66752400 0.83376200 0.71027300 1.0
O O32 1 0.16709533 0.33419067 0.95639367 1.0
O O33 1 0.16623800 0.33247600 0.71027300 1.0
O O34 1 0.16709533 0.83290467 0.95639367 1.0
O O35 1 0.16623800 0.83376200 0.71027300 1.0
O O36 1 0.65624633 0.82812317 0.20620067 1.0
O O37 1 0.01042033 0.50521017 0.12713267 1.0
O O38 1 0.49478983 0.98957967 0.12713267 1.0
O O39 1 0.17187683 0.34375367 0.20620067 1.0
O O40 1 0.49478983 0.50521017 0.12713267 1.0
O O41 1 0.17187683 0.82812317 0.20620067 1.0
O O42 1 0.33247600 0.16623800 0.28972700 1.0
O O43 1 0.33419067 0.16709533 0.04360633 1.0
O O44 1 0.83376200 0.66752400 0.28972700 1.0
O O45 1 0.83290467 0.66580933 0.04360633 1.0
O O46 1 0.83376200 0.16623800 0.28972700 1.0
O O47 1 0.83290467 0.16709533 0.04360633 1.0
O O48 1 0.32291300 0.16145650 0.53953400 1.0
O O49 1 0.67708700 0.83854350 0.46046600 1.0
O O50 1 0.16145650 0.32291300 0.46046600 1.0
O O51 1 0.83854350 0.67708700 0.53953400 1.0
O O52 1 0.16145650 0.83854350 0.46046600 1.0
O O53 1 0.83854350 0.16145650 0.53953400 1.0
O O54 1 0.99914267 0.49957133 0.62306033 1.0
O O55 1 0.00085733 0.50042867 0.37693967 1.0
O O56 1 0.50042867 0.00085733 0.62306033 1.0
O O57 1 0.49957133 0.99914267 0.37693967 1.0
O O58 1 0.50042867 0.49957133 0.62306033 1.0
O O59 1 0.49957133 0.50042867 0.37693967 1.0
|
[
[
0.9887859605235509,
0.6048897229635295,
6.759421791985368
],
[
7.060150297513202,
4.3194294836721525,
6.592789875759186
],
[
5.047896112034408,
3.0884752534087143,
3.2530054190279003
],
[
3.001037727404805,
1.8359473649644245,
10.099677154881974
],
[
6.027690682645045,
3.6876034652853704,
10.04299844166666
],
[
2.0211634553481286,
1.2365335397176505,
3.309075163572127
],
[
5.530586919962216,
0.00022652094871468173,
1.6455366760187284
],
[
4.024548620920094,
2.4624846116355616,
6.676596418188238
],
[
3.0438455040932597,
1.862228719383783,
5.080158080033736
],
[
5.004962958580826,
3.061991999882893,
8.271937287030603
],
[
2.3285637900830523,
3.061666991565172,
7.474431388460582
],
[
5.720503175614401,
1.8626374419651597,
5.877876849979877
],
[
3.7859627203709225,
0.679090106772955,
7.474508344000339
],
[
4.262864852256526,
4.245135536862172,
5.877835107284931
],
[
0.9946446886787836,
0.6086026967750706,
1.7211246450206776
],
[
7.054378626406497,
4.315800224124266,
11.631631276284367
],
[
3.7478026117934164,
0.6080856380877874,
2.544671492865585
],
[
4.300978348018891,
4.3162975853377485,
10.807777312451918
],
[
2.2478221055461893,
3.060376807031187,
2.5444343538622975
],
[
5.801097610849547,
1.8639965676574484,
10.80791305845733
]
] |
[
[
5.530515317343842,
0,
1.6451421158376243
],
[
2.5184074111598003,
4.924368450320186,
1.6446325037258165
],
[
0,
0,
10.06267342
]
] |
[
56,
56,
56,
56,
24,
24,
42,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.704252
| 0
| 0.003934
| 166
| 166
|
[
"Ba",
"Cr",
"Mo",
"O",
"W"
] |
mp-1223810
|
mp-1223810
|
K2NaCl3
|
# generated using pymatgen
data_K2NaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.68222117
_cell_length_b 9.68222117
_cell_length_c 9.68222117
_cell_angle_alpha 153.69915768
_cell_angle_beta 153.69915768
_cell_angle_gamma 37.53702076
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaCl3
_chemical_formula_sum 'K2 Na1 Cl3'
_cell_volume 177.93029047
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33425600 0.33425600 0.00000000 1
K K1 1 0.66574400 0.66574400 0.00000000 1
Na Na2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.84209000 0.84209000 0.00000000 1
Cl Cl4 1 0.15791000 0.15791000 0.00000000 1
Cl Cl5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_K2NaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40557200
_cell_length_b 4.40557200
_cell_length_c 18.33476201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaCl3
_chemical_formula_sum 'K4 Na2 Cl6'
_cell_volume 355.86058131
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66574400 1.0
K K1 1 0.50000000 0.50000000 0.83425600 1.0
K K2 1 0.50000000 0.50000000 0.16574400 1.0
K K3 1 0.00000000 0.00000000 0.33425600 1.0
Na Na4 1 0.00000000 0.00000000 0.00000000 1.0
Na Na5 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl6 1 0.50000000 0.50000000 0.65791000 1.0
Cl Cl7 1 0.00000000 0.00000000 0.84209000 1.0
Cl Cl8 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl9 1 0.00000000 0.00000000 0.15791000 1.0
Cl Cl10 1 0.50000000 0.50000000 0.34209000 1.0
Cl Cl11 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.355697994957378,
1.43183400169091,
5.802628557710398
],
[
2.700169349106388,
2.8518108743648973,
1.8749839258676937
],
[
0,
0,
0
],
[
3.415405331762656,
3.607214513677835,
4.936321151341575
],
[
0.6404620123011091,
0.6764303623779725,
2.741291332236516
],
[
2.0279336720318826,
2.1418224380279036,
-1.0023043432109553
]
] |
[
[
4.290040869755494,
0,
-1.0023043432412835
],
[
-0.23417352569172847,
4.283644876055806,
-1.0023043431806269
],
[
0,
0,
9.68222117
]
] |
[
19,
19,
11,
17,
17,
17
] |
[
1,
1,
1
] | -2.178374
| 4.8309
| 0.030318
| 139
| 139
|
[
"Cl",
"K",
"Na"
] |
mp-1105598
|
mp-1105598
|
Y3Co
|
# generated using pymatgen
data_Y3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31440400
_cell_length_b 7.01578300
_cell_length_c 9.48283800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Co
_chemical_formula_sum 'Y12 Co4'
_cell_volume 420.09435329
_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 0.32516900 0.67555500 0.06736500 1
Y Y1 1 0.17483100 0.17555500 0.43263500 1
Y Y2 1 0.67483100 0.32444500 0.56736500 1
Y Y3 1 0.82516900 0.82444500 0.93263500 1
Y Y4 1 0.67483100 0.32444500 0.93263500 1
Y Y5 1 0.82516900 0.82444500 0.56736500 1
Y Y6 1 0.32516900 0.67555500 0.43263500 1
Y Y7 1 0.17483100 0.17555500 0.06736500 1
Y Y8 1 0.86275900 0.54366600 0.25000000 1
Y Y9 1 0.63724100 0.04366600 0.25000000 1
Y Y10 1 0.13724100 0.45633400 0.75000000 1
Y Y11 1 0.36275900 0.95633400 0.75000000 1
Co Co12 1 0.04773200 0.88826300 0.25000000 1
Co Co13 1 0.45226800 0.38826300 0.25000000 1
Co Co14 1 0.95226800 0.11173700 0.75000000 1
Co Co15 1 0.54773200 0.61173700 0.75000000 1
|
# generated using pymatgen
data_Y3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31440400
_cell_length_b 7.01578300
_cell_length_c 9.48283800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Co
_chemical_formula_sum 'Y12 Co4'
_cell_volume 420.09435329
_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 0.32516900 0.67555500 0.06736500 1.0
Y Y1 1 0.17483100 0.17555500 0.43263500 1.0
Y Y2 1 0.67483100 0.32444500 0.56736500 1.0
Y Y3 1 0.82516900 0.82444500 0.93263500 1.0
Y Y4 1 0.67483100 0.32444500 0.93263500 1.0
Y Y5 1 0.82516900 0.82444500 0.56736500 1.0
Y Y6 1 0.32516900 0.67555500 0.43263500 1.0
Y Y7 1 0.17483100 0.17555500 0.06736500 1.0
Y Y8 1 0.86275900 0.54366600 0.25000000 1.0
Y Y9 1 0.63724100 0.04366600 0.25000000 1.0
Y Y10 1 0.13724100 0.45633400 0.75000000 1.0
Y Y11 1 0.36275900 0.95633400 0.75000000 1.0
Co Co12 1 0.04773200 0.88826300 0.25000000 1.0
Co Co13 1 0.45226800 0.38826300 0.25000000 1.0
Co Co14 1 0.95226800 0.11173700 0.75000000 1.0
Co Co15 1 0.54773200 0.61173700 0.75000000 1.0
|
[
[
2.0532484342759996,
4.739547284565,
0.6388113818700003
],
[
1.1039535657239998,
1.2316557845649998,
4.1026076181299995
],
[
4.261155565724,
2.276235715435,
5.38023038187
],
[
5.210450434276,
5.784127215434999,
8.84402661813
],
[
4.261155565724,
2.276235715435,
8.84402661813
],
[
5.210450434276,
5.784127215434999,
5.380230381870001
],
[
2.0532484342759996,
4.739547284565,
4.10260761813
],
[
1.1039535657239998,
1.2316557845649998,
0.6388113818700001
],
[
5.447808880636,
3.814242680478,
2.3707095000000002
],
[
4.023797119364,
0.30635118047800003,
2.3707095000000002
],
[
0.8665951193639998,
3.201540319522,
7.1121285
],
[
2.2906068806359996,
6.709431819522,
7.1121285
],
[
0.3013991317279996,
6.231860454929,
2.3707095000000002
],
[
2.855802868272,
2.723968954929,
2.3707095000000002
],
[
6.013004868272,
0.783922545071,
7.1121285
],
[
3.4586011317279994,
4.291814045071,
7.1121285
]
] |
[
[
6.314404,
0,
3.8664573235616217e-16
],
[
-4.2959280972312075e-16,
7.015783,
4.2959280972312075e-16
],
[
0,
0,
9.482838
]
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.144205
| 0
| 0
| 62
| 62
|
[
"Co",
"Y"
] |
mp-995215
|
mp-995215
|
CsSrSiHO4
|
# generated using pymatgen
data_CsSrSiHO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00937200
_cell_length_b 5.99999800
_cell_length_c 6.06102623
_cell_angle_alpha 60.07306493
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSrSiHO4
_chemical_formula_sum 'Cs2 Sr2 Si2 H2 O8'
_cell_volume 252.43271885
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22891500 0.62453200 0.65056800 1
Cs Cs1 1 0.72891500 0.37546800 0.34943200 1
Sr Sr2 1 0.48352400 0.00361400 0.98611800 1
Sr Sr3 1 0.98352400 0.99638600 0.01388200 1
Si Si4 1 0.24650100 0.29735400 0.32215900 1
Si Si5 1 0.74650100 0.70264600 0.67784100 1
H H6 1 0.00646000 0.04871300 0.49204200 1
H H7 1 0.50646000 0.95128700 0.50795800 1
O O8 1 0.24104900 0.61282700 0.15690600 1
O O9 1 0.74104900 0.38717300 0.84309400 1
O O10 1 0.24141100 0.16363800 0.14088000 1
O O11 1 0.74141100 0.83636200 0.85912000 1
O O12 1 0.39846100 0.17659100 0.53355200 1
O O13 1 0.89846100 0.82340900 0.46644800 1
O O14 1 0.07067900 0.18214500 0.51530500 1
O O15 1 0.57067900 0.81785500 0.48469500 1
|
# generated using pymatgen
data_CsSrSiHO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99999800
_cell_length_b 8.00937200
_cell_length_c 6.03740201
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.53513805
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSrSiHO4
_chemical_formula_sum 'Cs2 Sr2 Si2 H2 O8'
_cell_volume 252.43271890
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27510000 0.22891500 0.65056800 1.0
Cs Cs1 1 0.72490000 0.72891500 0.34943200 1.0
Sr Sr2 1 0.98973200 0.48352400 0.98611800 1.0
Sr Sr3 1 0.01026800 0.98352400 0.01388200 1.0
Si Si4 1 0.61951300 0.24650100 0.32215900 1.0
Si Si5 1 0.38048700 0.74650100 0.67784100 1.0
H H6 1 0.54075500 0.00646000 0.49204200 1.0
H H7 1 0.45924500 0.50646000 0.50795800 1.0
O O8 1 0.76973300 0.24104900 0.15690600 1.0
O O9 1 0.23026700 0.74104900 0.84309400 1.0
O O10 1 0.30451800 0.24141100 0.14088000 1.0
O O11 1 0.69548200 0.74141100 0.85912000 1.0
O O12 1 0.71014300 0.39846100 0.53355200 1.0
O O13 1 0.28985700 0.89846100 0.46644800 1.0
O O14 1 0.69745000 0.07067900 0.51530500 1.0
O O15 1 0.30255000 0.57067900 0.48469500 1.0
|
[
[
-0.28560867060018225,
3.4173445768465345,
1.8334653913800005
],
[
3.309425671227047,
1.8355184241718592,
5.838151391380001
],
[
3.0035243657961628,
5.179942756838257,
3.872723586928001
],
[
0.02029263483070166,
0.0729202441801376,
7.8774095869280005
],
[
2.7582732663969503,
1.6922570915450845,
1.9743182073720005
],
[
0.26554373422991473,
3.5606059094733093,
5.979004207372001
],
[
1.7801228671964442,
2.5846292167470923,
0.051740543120000385
],
[
1.2436941334304206,
2.6682337842713015,
4.056426543120001
],
[
4.1514158046463585,
0.8242057220377922,
1.9306511112280005
],
[
-1.1275988040194938,
4.428657278980602,
5.935337111228001
],
[
1.4078230117723127,
0.7400233395834713,
1.933550503892
],
[
1.6159939888545516,
4.512839661434922,
5.938236503892002
],
[
2.672909255136465,
2.8026755599193662,
3.191422376492001
],
[
0.350907745490399,
2.450187441099027,
7.196108376492
],
[
2.6510576552180263,
2.7068265687397837,
0.5660944035880006
],
[
0.3727593454088373,
2.546036432278611,
4.570780403588
]
] |
[
[
5.999998,
0,
3.67393917279526e-16
],
[
-2.9761809993731347,
5.252863001018394,
3.6968425242763266e-16
],
[
0,
0,
8.009372
]
] |
[
55,
55,
38,
38,
14,
14,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.66936
| 3.9552
| 0.063037
| 4
| 4
|
[
"Cs",
"H",
"O",
"Si",
"Sr"
] |
mp-17615
|
mp-17615
|
Ta5Ge3
|
# generated using pymatgen
data_Ta5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64919751
_cell_length_b 7.64919751
_cell_length_c 7.64919751
_cell_angle_alpha 96.62931824
_cell_angle_beta 96.62931824
_cell_angle_gamma 140.27395514
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta5Ge3
_chemical_formula_sum 'Ta10 Ge6'
_cell_volume 269.02376327
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.42560100 0.72354100 0.14914200 1
Ta Ta1 1 0.57439900 0.27645900 0.85085800 1
Ta Ta2 1 0.72354100 0.57439900 0.29794100 1
Ta Ta3 1 0.27645900 0.42560100 0.70205900 1
Ta Ta4 1 0.77645900 0.07439900 0.85085800 1
Ta Ta5 1 0.92560100 0.77645900 0.70205900 1
Ta Ta6 1 0.07439900 0.22354100 0.29794100 1
Ta Ta7 1 0.22354100 0.92560100 0.14914200 1
Ta Ta8 1 0.25000000 0.75000000 0.50000000 1
Ta Ta9 1 0.75000000 0.25000000 0.50000000 1
Ge Ge10 1 0.33299100 0.16700900 0.50000000 1
Ge Ge11 1 0.83299100 0.33299100 0.16598100 1
Ge Ge12 1 0.16700900 0.66700900 0.83401900 1
Ge Ge13 1 0.66700900 0.83299100 0.50000000 1
Ge Ge14 1 0.75000000 0.75000000 0.00000000 1
Ge Ge15 1 0.25000000 0.25000000 0.00000000 1
|
# generated using pymatgen
data_Ta5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.17403400
_cell_length_b 10.17403400
_cell_length_c 5.19797600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta5Ge3
_chemical_formula_sum 'Ta20 Ge12'
_cell_volume 538.04752667
_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 0.72354100 0.42560100 0.00000000 1.0
Ta Ta1 1 0.27645900 0.57439900 0.00000000 1.0
Ta Ta2 1 0.07439900 0.22354100 0.50000000 1.0
Ta Ta3 1 0.92560100 0.77645900 0.50000000 1.0
Ta Ta4 1 0.07439900 0.77645900 0.00000000 1.0
Ta Ta5 1 0.27645900 0.42560100 0.50000000 1.0
Ta Ta6 1 0.72354100 0.57439900 0.50000000 1.0
Ta Ta7 1 0.92560100 0.22354100 0.00000000 1.0
Ta Ta8 1 0.00000000 0.50000000 0.25000000 1.0
Ta Ta9 1 0.00000000 0.50000000 0.75000000 1.0
Ta Ta10 1 0.22354100 0.92560100 0.50000000 1.0
Ta Ta11 1 0.77645900 0.07439900 0.50000000 1.0
Ta Ta12 1 0.57439900 0.72354100 0.00000000 1.0
Ta Ta13 1 0.42560100 0.27645900 0.00000000 1.0
Ta Ta14 1 0.57439900 0.27645900 0.50000000 1.0
Ta Ta15 1 0.77645900 0.92560100 0.00000000 1.0
Ta Ta16 1 0.22354100 0.07439900 0.00000000 1.0
Ta Ta17 1 0.42560100 0.72354100 0.50000000 1.0
Ta Ta18 1 0.50000000 0.00000000 0.75000000 1.0
Ta Ta19 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge20 1 0.16700900 0.33299100 0.00000000 1.0
Ge Ge21 1 0.83299100 0.33299100 0.50000000 1.0
Ge Ge22 1 0.16700900 0.66700900 0.50000000 1.0
Ge Ge23 1 0.83299100 0.66700900 0.00000000 1.0
Ge Ge24 1 0.00000000 0.00000000 0.25000000 1.0
Ge Ge25 1 0.00000000 0.00000000 0.75000000 1.0
Ge Ge26 1 0.66700900 0.83299100 0.50000000 1.0
Ge Ge27 1 0.33299100 0.83299100 0.00000000 1.0
Ge Ge28 1 0.66700900 0.16700900 0.00000000 1.0
Ge Ge29 1 0.33299100 0.16700900 0.50000000 1.0
Ge Ge30 1 0.50000000 0.50000000 0.75000000 1.0
Ge Ge31 1 0.50000000 0.50000000 0.25000000 1.0
|
[
[
3.1726429771239313,
1.0729467028754691,
6.516360994602817
],
[
4.160460965748314,
6.121181730935724,
3.782031526170627
],
[
2.0798076071775213,
2.1434258196981406,
1.8921786547984318
],
[
5.253296335694724,
5.050702614113052,
8.40621386597501
],
[
3.1726429773217846,
6.121181730935724,
6.516360994674293
],
[
2.0798124960274267,
5.050702614113052,
1.8921804209696027
],
[
5.253291446844818,
2.143425819698141,
8.40621209980384
],
[
4.1604609655504605,
1.0729467028754691,
3.7820315260991495
],
[
2.4443679810044077,
3.597064216905596,
4.707663758608124
],
[
4.888735961867838,
3.597064216905596,
5.590728762165319
],
[
4.483014875668164,
3.597064216905596,
2.889186212849709
],
[
1.222186434846495,
1.1940886315724157,
4.266132139860507
],
[
6.110917508025751,
6.000039802238777,
6.032260380912936
],
[
2.8500890672040815,
3.597064216905596,
7.409206307923734
],
[
6.110919952440531,
7.194128433811192,
2.2076625089948463
],
[
1.2221839904317149,
3.659136135845842e-17,
0.4415325017785973
]
] |
[
[
4.8887359617268595,
0,
1.766130007114389
],
[
2.4443679811453864,
7.194128433811192,
0.8830650036590545
],
[
0,
0,
7.64919751
]
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.347125
| 0
| 0.01557
| 140
| 140
|
[
"Ge",
"Ta"
] |
mp-30234
|
mp-30234
|
Cs2WCl6
|
# generated using pymatgen
data_Cs2WCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49211737
_cell_length_b 7.49211737
_cell_length_c 7.49211737
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2WCl6
_chemical_formula_sum 'Cs2 W1 Cl6'
_cell_volume 297.37107285
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
W W2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.22662200 0.22662200 0.77337800 1
Cl Cl4 1 0.22662200 0.77337800 0.22662200 1
Cl Cl5 1 0.77337800 0.22662200 0.77337800 1
Cl Cl6 1 0.77337800 0.77337800 0.22662200 1
Cl Cl7 1 0.77337800 0.22662200 0.22662200 1
Cl Cl8 1 0.22662200 0.77337800 0.77337800 1
|
# generated using pymatgen
data_Cs2WCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.59545400
_cell_length_b 10.59545400
_cell_length_c 10.59545400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2WCl6
_chemical_formula_sum 'Cs8 W4 Cl24'
_cell_volume 1189.48428991
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 1.0
W W8 1 0.00000000 0.00000000 0.00000000 1.0
W W9 1 0.00000000 0.50000000 0.50000000 1.0
W W10 1 0.50000000 0.00000000 0.50000000 1.0
W W11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.72662200 0.50000000 0.00000000 1.0
Cl Cl13 1 0.00000000 0.50000000 0.72662200 1.0
Cl Cl14 1 0.00000000 0.50000000 0.27337800 1.0
Cl Cl15 1 0.77337800 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22662200 0.00000000 1.0
Cl Cl17 1 0.00000000 0.77337800 0.00000000 1.0
Cl Cl18 1 0.72662200 0.00000000 0.50000000 1.0
Cl Cl19 1 0.00000000 0.00000000 0.22662200 1.0
Cl Cl20 1 0.00000000 0.00000000 0.77337800 1.0
Cl Cl21 1 0.77337800 0.50000000 0.50000000 1.0
Cl Cl22 1 0.00000000 0.72662200 0.50000000 1.0
Cl Cl23 1 0.00000000 0.27337800 0.50000000 1.0
Cl Cl24 1 0.22662200 0.50000000 0.50000000 1.0
Cl Cl25 1 0.50000000 0.50000000 0.22662200 1.0
Cl Cl26 1 0.50000000 0.50000000 0.77337800 1.0
Cl Cl27 1 0.27337800 0.00000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22662200 0.50000000 1.0
Cl Cl29 1 0.50000000 0.77337800 0.50000000 1.0
Cl Cl30 1 0.22662200 0.00000000 0.00000000 1.0
Cl Cl31 1 0.50000000 0.00000000 0.72662200 1.0
Cl Cl32 1 0.50000000 0.00000000 0.27337800 1.0
Cl Cl33 1 0.27337800 0.50000000 0.00000000 1.0
Cl Cl34 1 0.50000000 0.72662200 0.00000000 1.0
Cl Cl35 1 0.50000000 0.27337800 0.00000000 1.0
|
[
[
6.488363970554656,
4.587966162385671,
11.238176055
],
[
2.162787990184886,
1.5293220541285575,
3.746058685000001
],
[
0,
0,
0
],
[
1.9605413596467156,
1.3863120902028871,
7.492117369999999
],
[
3.143058670008242,
4.73097612631134,
9.54029743237586
],
[
5.508093290731298,
1.3863120902028871,
5.4439373076241395
],
[
6.690610601092826,
4.730976126311339,
7.492117370000001
],
[
3.143058670008242,
4.73097612631134,
5.44393730762414
],
[
5.508093290731298,
1.3863120902028871,
9.540297432375858
]
] |
[
[
6.488363970554658,
0,
3.7460586849999995
],
[
2.162787990184884,
6.117288216514227,
3.746058685000001
],
[
0,
0,
7.492117369999999
]
] |
[
55,
55,
74,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.815275
| 0
| 0
| 225
| 225
|
[
"Cs",
"W",
"Cl"
] |
mp-1651584
|
mp-1651584
|
LiFePH2O5
|
# generated using pymatgen
data_LiFePH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80716312
_cell_length_b 5.75962113
_cell_length_c 8.40097100
_cell_angle_alpha 103.21941717
_cell_angle_beta 90.00495601
_cell_angle_gamma 90.03583807
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFePH2O5
_chemical_formula_sum 'Li2 Fe2 P2 H4 O10'
_cell_volume 226.43771881
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08428100 0.12031500 0.42286800 1
Li Li1 1 0.58466000 0.38182900 0.57723900 1
Fe Fe2 1 0.50838800 0.50585100 0.02652600 1
Fe Fe3 1 0.00761500 0.99372800 0.97340000 1
P P4 1 0.58825100 0.06316700 0.21769100 1
P P5 1 0.08875100 0.43680800 0.78259500 1
H H6 1 0.63301500 0.09275700 0.77122300 1
H H7 1 0.13157800 0.40623800 0.22741500 1
H H8 1 0.03722500 0.65819800 0.20628800 1
H H9 1 0.53575300 0.84210400 0.79393200 1
O O10 1 0.26665400 0.06586500 0.20701000 1
O O11 1 0.76710800 0.43362500 0.79317200 1
O O12 1 0.68744400 0.13489900 0.39578200 1
O O13 1 0.18781600 0.36625600 0.60448200 1
O O14 1 0.70005900 0.93139900 0.77059400 1
O O15 1 0.20040100 0.56754400 0.22933200 1
O O16 1 0.71673000 0.23414500 0.11471000 1
O O17 1 0.21710300 0.26524300 0.88503000 1
O O18 1 0.21439000 0.68777400 0.86819600 1
O O19 1 0.71397500 0.81225300 0.13251300 1
|
# generated using pymatgen
data_LiFePH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75962113
_cell_length_b 4.80716312
_cell_length_c 8.40097100
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.21941717
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFePH2O5
_chemical_formula_sum 'Li2 Fe2 P2 H4 O10'
_cell_volume 226.43776954
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13075700 0.08428100 0.57718550 1.0
Li Li1 1 0.86924300 0.58428100 0.42281450 1.0
Fe Fe2 1 0.74522100 0.50838800 0.97352750 1.0
Fe Fe3 1 0.25477900 0.00838800 0.02647250 1.0
P P4 1 0.18790500 0.58825100 0.78236250 1.0
P P5 1 0.81209500 0.08825100 0.21763750 1.0
H H6 1 0.15831500 0.63301500 0.22883050 1.0
H H7 1 0.84168500 0.13301500 0.77116950 1.0
H H8 1 0.59287400 0.03722500 0.79376550 1.0
H H9 1 0.40712600 0.53722500 0.20623450 1.0
O O10 1 0.18520700 0.26665400 0.79304350 1.0
O O11 1 0.81479300 0.76665400 0.20695650 1.0
O O12 1 0.11617300 0.68744400 0.60427150 1.0
O O13 1 0.88382700 0.18744400 0.39572850 1.0
O O14 1 0.31967300 0.70005900 0.22945950 1.0
O O15 1 0.68032700 0.20005900 0.77054050 1.0
O O16 1 0.01692700 0.71673000 0.88534350 1.0
O O17 1 0.98307300 0.21673000 0.11465650 1.0
O O18 1 0.56329800 0.21439000 0.13185750 1.0
O O19 1 0.43670200 0.71439000 0.86814250 1.0
|
[
[
0.4084218866834279,
4.932392342887706,
3.6898581531324477
],
[
2.812853428597491,
3.466083776573701,
2.7376438693866523
],
[
2.445740553336706,
2.770692627299109,
7.52748730208755
],
[
0.03662985708082688,
0.035167093646693945,
0.21520805131822823
],
[
2.8313002673064402,
5.252821084552446,
5.338483263814056
],
[
0.42873365088745874,
3.1578166143285524,
1.0846615148785617
],
[
3.046378144363487,
5.086910003397207,
0.7272690231065858
],
[
0.6347236392958396,
3.3292225538660882,
5.7084662048456325
],
[
0.18021696292295478,
1.9164832497811193,
6.217774517865148
],
[
2.576038878182751,
0.8853226113581537,
1.523426914993594
],
[
1.2853210079967425,
5.237693403006084,
5.431633886338301
],
[
3.6897182209882295,
3.1756636900743165,
0.9918941382465367
],
[
3.30787060295136,
4.850619878961784,
3.9368664583363175
],
[
0.9052174720199299,
3.5534015618670614,
2.488099775438846
],
[
3.3655527515209998,
0.38464569375906044,
1.8371688582490233
],
[
0.9649675273197688,
2.424780078136885,
5.904848672519613
],
[
3.448284331092601,
4.294147720788992,
6.4288747270494655
],
[
1.0463802753567593,
4.119781286123034,
-0.0018093707964753672
],
[
1.03176809388145,
1.7506506666027692,
0.6961332585549633
],
[
3.432892042605536,
1.0526971190825551,
7.0407456675784115
]
] |
[
[
4.8071631020163474,
0,
0.00041581332285063155
],
[
0.0037165272596305825,
5.606998349281511,
-1.3171147481225842
],
[
0,
0,
8.400971
]
] |
[
3,
3,
26,
26,
15,
15,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.079758
| 3.869
| 0.040876
| 4
| 4
|
[
"Fe",
"H",
"Li",
"O",
"P"
] |
mp-754979
|
mp-754979
|
Y3AlO6
|
# generated using pymatgen
data_Y3AlO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13525011
_cell_length_b 7.13525011
_cell_length_c 5.40160400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.78195559
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3AlO6
_chemical_formula_sum 'Y6 Al2 O12'
_cell_volume 268.19046535
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08667500 0.29874400 0.46988900 1
Y Y1 1 0.29874400 0.08667500 0.96988900 1
Y Y2 1 0.60259600 0.39740400 0.42427100 1
Y Y3 1 0.39740400 0.60259600 0.92427100 1
Y Y4 1 0.91332500 0.70125600 0.96988900 1
Y Y5 1 0.70125600 0.91332500 0.46988900 1
Al Al6 1 0.80484300 0.19515700 0.00625800 1
Al Al7 1 0.19515700 0.80484300 0.50625800 1
O O8 1 0.32329800 0.35528500 0.19834900 1
O O9 1 0.35528500 0.32329800 0.69834900 1
O O10 1 0.58448700 0.11000200 0.17061600 1
O O11 1 0.11000200 0.58448700 0.67061600 1
O O12 1 0.95425800 0.04574200 0.12921600 1
O O13 1 0.78625000 0.21375000 0.67859600 1
O O14 1 0.21375000 0.78625000 0.17859600 1
O O15 1 0.04574200 0.95425800 0.62921600 1
O O16 1 0.88999800 0.41551300 0.17061600 1
O O17 1 0.41551300 0.88999800 0.67061600 1
O O18 1 0.67670200 0.64471500 0.69834900 1
O O19 1 0.64471500 0.67670200 0.19834900 1
|
# generated using pymatgen
data_Y3AlO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90482999
_cell_length_b 11.15128599
_cell_length_c 5.40160400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3AlO6
_chemical_formula_sum 'Y12 Al4 O24'
_cell_volume 536.38093002
_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 0.19270950 0.89396550 0.53011100 1.0
Y Y1 1 0.19270950 0.10603450 0.03011100 1.0
Y Y2 1 0.50000000 0.10259600 0.57572900 1.0
Y Y3 1 0.50000000 0.89740400 0.07572900 1.0
Y Y4 1 0.80729050 0.10603450 0.03011100 1.0
Y Y5 1 0.80729050 0.89396550 0.53011100 1.0
Y Y6 1 0.69270950 0.39396550 0.53011100 1.0
Y Y7 1 0.69270950 0.60603450 0.03011100 1.0
Y Y8 1 0.00000000 0.60259600 0.57572900 1.0
Y Y9 1 0.00000000 0.39740400 0.07572900 1.0
Y Y10 1 0.30729050 0.60603450 0.03011100 1.0
Y Y11 1 0.30729050 0.39396550 0.53011100 1.0
Al Al12 1 0.50000000 0.30484300 0.99374200 1.0
Al Al13 1 0.50000000 0.69515700 0.49374200 1.0
Al Al14 1 0.00000000 0.80484300 0.99374200 1.0
Al Al15 1 0.00000000 0.19515700 0.49374200 1.0
O O16 1 0.33929150 0.98400650 0.80165100 1.0
O O17 1 0.33929150 0.01599350 0.30165100 1.0
O O18 1 0.34724450 0.23724250 0.82938400 1.0
O O19 1 0.34724450 0.76275750 0.32938400 1.0
O O20 1 0.50000000 0.45425800 0.87078400 1.0
O O21 1 0.50000000 0.28625000 0.32140400 1.0
O O22 1 0.50000000 0.71375000 0.82140400 1.0
O O23 1 0.50000000 0.54574200 0.37078400 1.0
O O24 1 0.65275550 0.23724250 0.82938400 1.0
O O25 1 0.65275550 0.76275750 0.32938400 1.0
O O26 1 0.66070850 0.01599350 0.30165100 1.0
O O27 1 0.66070850 0.98400650 0.80165100 1.0
O O28 1 0.83929150 0.48400650 0.80165100 1.0
O O29 1 0.83929150 0.51599350 0.30165100 1.0
O O30 1 0.84724450 0.73724250 0.82938400 1.0
O O31 1 0.84724450 0.26275750 0.32938400 1.0
O O32 1 0.00000000 0.95425800 0.87078400 1.0
O O33 1 0.00000000 0.78625000 0.32140400 1.0
O O34 1 0.00000000 0.21375000 0.82140400 1.0
O O35 1 0.00000000 0.04574200 0.37078400 1.0
O O36 1 0.15275550 0.73724250 0.82938400 1.0
O O37 1 0.15275550 0.26275750 0.32938400 1.0
O O38 1 0.16070850 0.51599350 0.30165100 1.0
O O39 1 0.16070850 0.48400650 0.80165100 1.0
|
[
[
2.863449698044,
2.078789821954548,
0.1468467693889347
],
[
0.16264769804400056,
0.603122097240147,
1.9947869142749146
],
[
3.1098600693159995,
2.7653087272180366,
3.6723262251405067
],
[
0.4090580693160006,
4.19312331477962,
1.8843113139114058
],
[
0.16264769804399967,
4.879642220043109,
5.409790769662979
],
[
2.8634496980439996,
6.355309944757511,
3.561850624776997
],
[
5.367800762168,
1.3579867220201367,
5.434678810774214
],
[
2.6669987621679994,
5.60044531997752,
0.12195872827769834
],
[
4.330201248204,
2.4722265280411375,
1.7459547227934884
],
[
1.6293992482040003,
2.249647162313759,
2.024685048368975
],
[
4.480003931936,
0.7654414414838264,
3.996810391014138
],
[
1.7792019319359997,
4.067113068931085,
-0.13778674315551467
],
[
4.703630337536,
0.31829259846505686,
6.736660603248073
],
[
1.7360971320160001,
1.4873648489769993,
5.272661961947347
],
[
4.436899132016,
5.471067193020659,
0.28397557710456633
],
[
2.0028283375359996,
6.6401394435326,
-1.1800230641961604
],
[
4.480003931936,
2.891318973066573,
5.694424282207427
],
[
1.7792019319359995,
6.1929906005138315,
1.5598271480377737
],
[
1.6293992482039998,
4.48620551395652,
3.810682816258423
],
[
4.330201248204,
4.7087848796839,
3.531952490682938
]
] |
[
[
5.401604,
0,
3.3075285244307696e-16
],
[
-4.2608107636584064e-16,
6.958432041997658,
-1.5786125709480878
],
[
0,
0,
7.13525011
]
] |
[
39,
39,
39,
39,
39,
39,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.836705
| 4.3752
| 0.018554
| 36
| 36
|
[
"Al",
"O",
"Y"
] |
mp-771189
|
mp-771189
|
Ba4Ti3O10
|
# generated using pymatgen
data_Ba4Ti3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.97284721
_cell_length_b 14.97034299
_cell_length_c 4.09626567
_cell_angle_alpha 82.17190945
_cell_angle_beta 82.10251341
_cell_angle_gamma 15.72557714
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Ti3O10
_chemical_formula_sum 'Ba4 Ti3 O10'
_cell_volume 246.46560435
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92467400 0.94004000 0.05996000 1
Ba Ba1 1 0.79339600 0.80400700 0.19599300 1
Ba Ba2 1 0.05996000 0.07532600 0.92467400 1
Ba Ba3 1 0.19599300 0.20660400 0.79339600 1
Ti Ti4 1 0.47593500 0.52406500 0.47593500 1
Ti Ti5 1 0.61476000 0.65990800 0.34009200 1
Ti Ti6 1 0.34009200 0.38524000 0.61476000 1
O O7 1 0.30619900 0.28655200 0.71344800 1
O O8 1 0.57671200 0.55944900 0.44055100 1
O O9 1 0.50549800 0.49450200 0.02202900 1
O O10 1 0.02202900 0.97797100 0.50549800 1
O O11 1 0.63884200 0.63511700 0.88170700 1
O O12 1 0.15566600 0.11829300 0.36488300 1
O O13 1 0.36488300 0.36115800 0.15566600 1
O O14 1 0.88170700 0.84433400 0.63884200 1
O O15 1 0.71344800 0.69380100 0.30619900 1
O O16 1 0.44055100 0.42328800 0.57671200 1
|
# generated using pymatgen
data_Ba4Ti3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78003600
_cell_length_b 5.80592400
_cell_length_c 29.37747199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Ti3O10
_chemical_formula_sum 'Ba16 Ti12 O40'
_cell_volume 985.86241804
_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 0.99231700 0.43235700 1.0
Ba Ba1 1 0.50000000 0.99469450 0.29870150 1.0
Ba Ba2 1 0.00000000 0.99231700 0.06764300 1.0
Ba Ba3 1 0.00000000 0.99469450 0.20129850 1.0
Ba Ba4 1 0.50000000 0.49231700 0.93235700 1.0
Ba Ba5 1 0.50000000 0.49469450 0.79870150 1.0
Ba Ba6 1 0.00000000 0.49231700 0.56764300 1.0
Ba Ba7 1 0.00000000 0.49469450 0.70129850 1.0
Ba Ba8 1 0.00000000 0.49231700 0.43235700 1.0
Ba Ba9 1 0.00000000 0.49469450 0.29870150 1.0
Ba Ba10 1 0.50000000 0.49231700 0.06764300 1.0
Ba Ba11 1 0.50000000 0.49469450 0.20129850 1.0
Ba Ba12 1 0.00000000 0.99231700 0.93235700 1.0
Ba Ba13 1 0.00000000 0.99469450 0.79870150 1.0
Ba Ba14 1 0.50000000 0.99231700 0.56764300 1.0
Ba Ba15 1 0.50000000 0.99469450 0.70129850 1.0
Ti Ti16 1 0.50000000 0.97593500 0.00000000 1.0
Ti Ti17 1 0.50000000 0.97742600 0.13733400 1.0
Ti Ti18 1 0.00000000 0.97742600 0.36266600 1.0
Ti Ti19 1 0.50000000 0.47593500 0.50000000 1.0
Ti Ti20 1 0.50000000 0.47742600 0.63733400 1.0
Ti Ti21 1 0.00000000 0.47742600 0.86266600 1.0
Ti Ti22 1 0.00000000 0.47593500 0.00000000 1.0
Ti Ti23 1 0.00000000 0.47742600 0.13733400 1.0
Ti Ti24 1 0.50000000 0.47742600 0.36266600 1.0
Ti Ti25 1 0.00000000 0.97593500 0.50000000 1.0
Ti Ti26 1 0.00000000 0.97742600 0.63733400 1.0
Ti Ti27 1 0.50000000 0.97742600 0.86266600 1.0
O O28 1 0.00000000 0.00982350 0.29637550 1.0
O O29 1 0.50000000 0.00863150 0.06808050 1.0
O O30 1 0.74173450 0.76376350 0.00000000 1.0
O O31 1 0.25826550 0.76376350 0.00000000 1.0
O O32 1 0.24158800 0.26027450 0.13697950 1.0
O O33 1 0.25841200 0.76027450 0.13697950 1.0
O O34 1 0.24158800 0.76027450 0.36302050 1.0
O O35 1 0.25841200 0.26027450 0.36302050 1.0
O O36 1 0.50000000 0.00982350 0.20362450 1.0
O O37 1 0.00000000 0.00863150 0.43191950 1.0
O O38 1 0.00000000 0.50982350 0.79637550 1.0
O O39 1 0.50000000 0.50863150 0.56808050 1.0
O O40 1 0.74173450 0.26376350 0.50000000 1.0
O O41 1 0.25826550 0.26376350 0.50000000 1.0
O O42 1 0.24158800 0.76027450 0.63697950 1.0
O O43 1 0.25841200 0.26027450 0.63697950 1.0
O O44 1 0.24158800 0.26027450 0.86302050 1.0
O O45 1 0.25841200 0.76027450 0.86302050 1.0
O O46 1 0.50000000 0.50982350 0.70362450 1.0
O O47 1 0.00000000 0.50863150 0.93191950 1.0
O O48 1 0.50000000 0.50982350 0.29637550 1.0
O O49 1 0.00000000 0.50863150 0.06808050 1.0
O O50 1 0.24173450 0.26376350 0.00000000 1.0
O O51 1 0.75826550 0.26376350 0.00000000 1.0
O O52 1 0.74158800 0.76027450 0.13697950 1.0
O O53 1 0.75841200 0.26027450 0.13697950 1.0
O O54 1 0.74158800 0.26027450 0.36302050 1.0
O O55 1 0.75841200 0.76027450 0.36302050 1.0
O O56 1 0.00000000 0.50982350 0.20362450 1.0
O O57 1 0.50000000 0.50863150 0.43191950 1.0
O O58 1 0.50000000 0.00982350 0.79637550 1.0
O O59 1 0.00000000 0.00863150 0.56808050 1.0
O O60 1 0.24173450 0.76376350 0.50000000 1.0
O O61 1 0.75826550 0.76376350 0.50000000 1.0
O O62 1 0.74158800 0.26027450 0.63697950 1.0
O O63 1 0.75841200 0.76027450 0.63697950 1.0
O O64 1 0.74158800 0.76027450 0.86302050 1.0
O O65 1 0.75841200 0.26027450 0.86302050 1.0
O O66 1 0.00000000 0.00982350 0.70362450 1.0
O O67 1 0.50000000 0.00863150 0.93191950 1.0
|
[
[
3.662938978008124,
3.8137206039817912,
11.904710126226561
],
[
3.1431484262989047,
3.2618378597140425,
8.052110036587791
],
[
0.2361536348113375,
0.3055958450869458,
1.9497995059169544
],
[
0.7756930082279707,
0.8381876639983984,
5.802399595557658
],
[
1.8815073585210114,
2.126119620788177,
14.412426311065103
],
[
2.43194242500076,
2.6772315394370634,
3.400715631076022
],
[
1.343457357515817,
1.562909796900075,
10.453794001055392
],
[
1.2153096711775684,
1.1625348565084372,
8.542980108319938
],
[
2.2871019273298607,
2.2696716928822274,
1.4044937000206537
],
[
1.9582733234180736,
3.9676057963455573,
14.142690892135647
],
[
0.042328302185611164,
2.006183211469942,
14.682161729822143
],
[
2.5812211492917148,
0.47991197332753727,
3.6788419506051926
],
[
0.5712557744649962,
2.5766550240831285,
3.6600691699895647
],
[
1.4003642995352528,
3.425443568829372,
10.19444046196539
],
[
3.543673731735723,
1.4652096781975834,
10.175667681756078
],
[
2.829201552460337,
2.8147346589115054,
5.311529523837806
],
[
1.7475078891680909,
1.7172696555659814,
12.450015932136122
]
] |
[
[
4.058093320265716,
0,
-0.5579166787219597
],
[
-0.09518148676147307,
4.05697694138738,
-0.5579166791282748
],
[
0,
0,
14.97034299
]
] |
[
56,
56,
56,
56,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.431558
| 2.1187
| 0.022326
| 42
| 42
|
[
"Ba",
"O",
"Ti"
] |
mp-865327
|
mp-865327
|
TmHg3
|
# generated using pymatgen
data_TmHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59471772
_cell_length_b 6.59471772
_cell_length_c 4.98478200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999723
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmHg3
_chemical_formula_sum 'Tm2 Hg6'
_cell_volume 187.74537010
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Tm Tm1 1 0.66666700 0.33333300 0.25000000 1
Hg Hg2 1 0.16730600 0.33461300 0.25000000 1
Hg Hg3 1 0.66538700 0.83269400 0.25000000 1
Hg Hg4 1 0.16730600 0.83269400 0.25000000 1
Hg Hg5 1 0.83269400 0.66538700 0.75000000 1
Hg Hg6 1 0.33461300 0.16730600 0.75000000 1
Hg Hg7 1 0.83269400 0.16730600 0.75000000 1
|
# generated using pymatgen
data_TmHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59471772
_cell_length_b 6.59471772
_cell_length_c 4.98478200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmHg3
_chemical_formula_sum 'Tm2 Hg6'
_cell_volume 187.74536463
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
Tm Tm1 1 0.66666667 0.33333333 0.25000000 1.0
Hg Hg2 1 0.16730650 0.33461300 0.25000000 1.0
Hg Hg3 1 0.66538700 0.83269350 0.25000000 1.0
Hg Hg4 1 0.16730650 0.83269350 0.25000000 1.0
Hg Hg5 1 0.83269350 0.66538700 0.75000000 1.0
Hg Hg6 1 0.33461300 0.16730650 0.75000000 1.0
Hg Hg7 1 0.83269350 0.16730650 0.75000000 1.0
|
[
[
1.246195500000002,
3.8074621571468303,
-1.8407411511361132e-7
],
[
3.738586500000001,
1.9037310785734154,
3.2973587679629413
],
[
3.738586500000002,
4.755676340224834,
-1.642348730904917
],
[
3.738586500000001,
1.911039502184059,
0.0000032049684720742664
],
[
3.738586500000002,
4.755676340224834,
1.6423548657904037
],
[
1.2461955000000005,
0.9555168954954112,
4.939707314793744
],
[
1.2461955000000016,
3.800153733536187,
3.2973553789203547
],
[
1.246195500000001,
0.9555168954954119,
1.6550037180984234
]
] |
[
[
4.984782,
0,
3.052298660373671e-16
],
[
2.1865695655801855e-15,
5.711193235720246,
-3.297359136111173
],
[
0,
0,
6.59471772
]
] |
[
69,
69,
80,
80,
80,
80,
80,
80
] |
[
1,
1,
1
] | -0.311197
| 0
| 0
| 194
| 194
|
[
"Hg",
"Tm"
] |
mp-1190100
|
mp-1190100
|
Tl2Hg3Te4
|
# generated using pymatgen
data_Tl2Hg3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60165461
_cell_length_b 7.60165461
_cell_length_c 13.35042796
_cell_angle_alpha 97.06729262
_cell_angle_beta 98.84898873
_cell_angle_gamma 120.91419284
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2Hg3Te4
_chemical_formula_sum 'Tl4 Hg6 Te8'
_cell_volume 635.13334385
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.92692200 0.70012900 0.45346700 1
Tl Tl1 1 0.24666300 0.97345600 0.04653300 1
Tl Tl2 1 0.07307800 0.29987100 0.54653300 1
Tl Tl3 1 0.75333700 0.02654400 0.95346700 1
Hg Hg4 1 0.86184700 0.61184700 0.75000000 1
Hg Hg5 1 0.13815300 0.38815300 0.25000000 1
Hg Hg6 1 0.45119000 0.97065100 0.65160500 1
Hg Hg7 1 0.31904600 0.29958500 0.84839500 1
Hg Hg8 1 0.54881000 0.02934900 0.34839500 1
Hg Hg9 1 0.68095400 0.70041500 0.15160500 1
Te Te10 1 0.27963500 0.67755900 0.76641600 1
Te Te11 1 0.91114200 0.01321800 0.73358400 1
Te Te12 1 0.72036500 0.32244100 0.23358400 1
Te Te13 1 0.08885800 0.98678200 0.26641600 1
Te Te14 1 0.73906100 0.46609600 0.93452800 1
Te Te15 1 0.53156800 0.30453300 0.56547200 1
Te Te16 1 0.26093900 0.53390400 0.06547200 1
Te Te17 1 0.46843200 0.69546700 0.43452800 1
|
# generated using pymatgen
data_Tl2Hg3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.22667714
_cell_length_b 7.49637400
_cell_length_c 14.31069359
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.46264804
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2Hg3Te4
_chemical_formula_sum 'Tl8 Hg12 Te16'
_cell_volume 1270.26668913
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.63666350 0.83679150 0.54653300 1.0
Tl Tl1 1 0.86333650 0.33679150 0.95346700 1.0
Tl Tl2 1 0.86333650 0.66320850 0.45346700 1.0
Tl Tl3 1 0.63666350 0.16320850 0.04653300 1.0
Tl Tl4 1 0.13666350 0.33679150 0.54653300 1.0
Tl Tl5 1 0.36333650 0.83679150 0.95346700 1.0
Tl Tl6 1 0.36333650 0.16320850 0.45346700 1.0
Tl Tl7 1 0.13666350 0.66320850 0.04653300 1.0
Hg Hg8 1 0.50000000 0.61184650 0.25000000 1.0
Hg Hg9 1 0.00000000 0.88815350 0.75000000 1.0
Hg Hg10 1 0.66446750 0.13511750 0.34839500 1.0
Hg Hg11 1 0.33553250 0.13511750 0.15160500 1.0
Hg Hg12 1 0.83553250 0.36488250 0.65160500 1.0
Hg Hg13 1 0.16446750 0.36488250 0.84839500 1.0
Hg Hg14 1 0.00000000 0.11184650 0.25000000 1.0
Hg Hg15 1 0.50000000 0.38815350 0.75000000 1.0
Hg Hg16 1 0.16446750 0.63511750 0.34839500 1.0
Hg Hg17 1 0.83553250 0.63511750 0.15160500 1.0
Hg Hg18 1 0.33553250 0.86488250 0.65160500 1.0
Hg Hg19 1 0.66446750 0.86488250 0.84839500 1.0
Te Te20 1 0.66783050 0.84538850 0.23358400 1.0
Te Te21 1 0.83216950 0.34538850 0.26641600 1.0
Te Te22 1 0.83216950 0.65461150 0.76641600 1.0
Te Te23 1 0.66783050 0.15461150 0.73358400 1.0
Te Te24 1 0.41921900 0.38531400 0.06547200 1.0
Te Te25 1 0.58078100 0.38531400 0.43452800 1.0
Te Te26 1 0.08078100 0.11468600 0.93452800 1.0
Te Te27 1 0.91921900 0.11468600 0.56547200 1.0
Te Te28 1 0.16783050 0.34538850 0.23358400 1.0
Te Te29 1 0.33216950 0.84538850 0.26641600 1.0
Te Te30 1 0.33216950 0.15461150 0.76641600 1.0
Te Te31 1 0.16783050 0.65461150 0.73358400 1.0
Te Te32 1 0.91921900 0.88531400 0.06547200 1.0
Te Te33 1 0.08078100 0.88531400 0.43452800 1.0
Te Te34 1 0.58078100 0.61468600 0.93452800 1.0
Te Te35 1 0.41921900 0.61468600 0.56547200 1.0
|
[
[
5.845443299910554,
1.499603852503189,
9.035171700682097
],
[
7.977377080689266,
1.8065031536724614,
15.097444061436505
],
[
4.912619370232618,
5.112610159848113,
7.5892618566952015
],
[
2.780685589453906,
4.80571085867884,
1.5269894959407955
],
[
5.292957032888328,
1.653053503087826,
4.917665161896002
],
[
5.465105637254844,
4.959160509263476,
11.7067683954813
],
[
8.695959774114922,
3.1774267092812813,
7.256017828884387
],
[
2.2248178335074233,
0.1286802968943684,
2.6772665343444464
],
[
2.0621028960282484,
3.4347873030700193,
9.368415728492913
],
[
8.533244836635749,
6.483533715456932,
13.947167023032852
],
[
7.020261553956003,
3.9810553637004222,
5.248510912546512
],
[
3.294579863853928,
5.937265654826532,
4.634590376002935
],
[
3.7378011161871685,
2.6311586486508793,
11.375922644830789
],
[
7.463482806289244,
0.6749483575247711,
11.989843181374367
],
[
4.32612660933266,
1.8049029978814726,
2.1742389060814675
],
[
3.0000446309032385,
1.5012040082941782,
6.707553819896749
],
[
6.431936060810511,
4.807311014469828,
14.450194651295833
],
[
7.758018039239932,
5.111010004057125,
9.916879737480551
]
] |
[
[
7.194867900943036,
0,
2.10463751959164
],
[
3.5631947692001353,
6.612214012351302,
1.1693680777856617
],
[
0,
0,
13.35042796
]
] |
[
81,
81,
81,
81,
80,
80,
80,
80,
80,
80,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.381337
| 0.9897
| 0.018598
| 15
| 15
|
[
"Hg",
"Te",
"Tl"
] |
mp-1027304
|
mp-1027304
|
Te2Mo3WS6
|
# generated using pymatgen
data_Te2Mo3WS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27325750
_cell_length_b 3.27325750
_cell_length_c 37.12169300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998983
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo3WS6
_chemical_formula_sum 'Te2 Mo3 W1 S6'
_cell_volume 344.44413434
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.70945400 1
Te Te1 1 0.33333300 0.66666700 0.60566100 1
Mo Mo2 1 0.33333300 0.66666700 0.09389900 1
Mo Mo3 1 0.33333300 0.66666700 0.46963400 1
Mo Mo4 1 0.66666700 0.33333300 0.65760800 1
W W5 1 0.66666700 0.33333300 0.28179600 1
S S6 1 0.33333300 0.66666700 0.32341200 1
S S7 1 0.66666700 0.33333300 0.05251400 1
S S8 1 0.66666700 0.33333300 0.42822900 1
S S9 1 0.66666700 0.33333300 0.13531900 1
S S10 1 0.66666700 0.33333300 0.51103200 1
S S11 1 0.33333300 0.66666700 0.24019000 1
|
# generated using pymatgen
data_Te2Mo3WS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27325750
_cell_length_b 3.27325750
_cell_length_c 37.12169300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo3WS6
_chemical_formula_sum 'Te2 Mo3 W1 S6'
_cell_volume 344.44409972
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.70945400 1.0
Te Te1 1 0.33333333 0.66666667 0.60566100 1.0
Mo Mo2 1 0.33333333 0.66666667 0.09389900 1.0
Mo Mo3 1 0.33333333 0.66666667 0.46963400 1.0
Mo Mo4 1 0.66666667 0.33333333 0.65760800 1.0
W W5 1 0.66666667 0.33333333 0.28179600 1.0
S S6 1 0.33333333 0.66666667 0.32341200 1.0
S S7 1 0.66666667 0.33333333 0.05251400 1.0
S S8 1 0.66666667 0.33333333 0.42822900 1.0
S S9 1 0.66666667 0.33333333 0.13531900 1.0
S S10 1 0.66666667 0.33333333 0.51103200 1.0
S S11 1 0.33333333 0.66666667 0.24019000 1.0
|
[
[
1.6366290015817393,
0.9449080009590474,
10.785559414378
],
[
1.6366290015817393,
0.9449080009590474,
14.638531295927
],
[
1.6366290015817393,
0.9449080009590474,
33.636003148993005
],
[
1.6366290015817393,
0.9449080009590474,
19.688083829638
],
[
1.6825489173503362e-16,
1.889816001918094,
12.710170709656001
],
[
1.6825489173503362e-16,
1.889816001918094,
26.660948399372003
],
[
1.6366290015817393,
0.9449080009590474,
25.116092023484
],
[
1.6825489173503362e-16,
1.889816001918094,
35.172284413798
],
[
1.6825489173503362e-16,
1.889816001918094,
21.225107528303003
],
[
1.6825489173503362e-16,
1.889816001918094,
32.098422624933
],
[
1.6825489173503362e-16,
1.889816001918094,
18.151319982824
],
[
1.6366290015817393,
0.9449080009590474,
28.20543355833
]
] |
[
[
3.27325800316348,
0,
9.272385269480125e-16
],
[
-1.6366290015817408,
2.8347240028771417,
2.0042921600800339e-16
],
[
0,
0,
37.121693
]
] |
[
52,
52,
42,
42,
42,
74,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.969168
| 0
| 0.059281
| 156
| 156
|
[
"Mo",
"S",
"Te",
"W"
] |
mp-990424
|
mp-990424
|
C
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46775207
_cell_length_b 2.46775207
_cell_length_c 25.82922100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000181
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 136.22128753
_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
C C0 1 0.00000000 0.00000000 0.57119000 1
C C1 1 0.00000000 0.00000000 0.42881000 1
C C2 1 0.33333300 0.66666700 0.42881900 1
C C3 1 0.66666700 0.33333300 0.57118100 1
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46775207
_cell_length_b 2.46775207
_cell_length_c 25.82922100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 136.22129030
_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
C C0 1 0.00000000 0.00000000 0.57119000 1.0
C C1 1 0.00000000 0.00000000 0.42881000 1.0
C C2 1 0.33333333 0.66666667 0.42881900 1.0
C C3 1 0.66666667 0.33333333 0.57118100 1.0
|
[
[
0,
0,
11.07582825701
],
[
0,
0,
14.753392742990002
],
[
1.2338760012434464,
0.7123786674503297,
14.753160280001
],
[
4.527443605663204e-16,
1.4247573349006597,
11.076060719998999
]
] |
[
[
2.4677520024868924,
0,
6.990572479919092e-16
],
[
-1.2338760012434462,
2.1371360023509895,
1.5110623368073776e-16
],
[
0,
0,
25.829221
]
] |
[
6,
6,
6,
6
] |
[
1,
1,
1
] | 0.007888
| 0.1875
| 0.007888
| 164
| 164
|
[
"C"
] |
mp-1024958
|
mp-1024958
|
ZrHCl
|
# generated using pymatgen
data_ZrHCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35918874
_cell_length_b 3.35918874
_cell_length_c 9.99707500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001460
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrHCl
_chemical_formula_sum 'Zr2 H2 Cl2'
_cell_volume 97.69499841
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.64913000 1
Zr Zr1 1 0.66666700 0.33333300 0.35087000 1
H H2 1 0.33333300 0.66666700 0.44390800 1
H H3 1 0.66666700 0.33333300 0.55609200 1
Cl Cl4 1 0.33333300 0.66666700 0.17420400 1
Cl Cl5 1 0.66666700 0.33333300 0.82579600 1
|
# generated using pymatgen
data_ZrHCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35918874
_cell_length_b 3.35918874
_cell_length_c 9.99707500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrHCl
_chemical_formula_sum 'Zr2 H2 Cl2'
_cell_volume 97.69501271
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.64913000 1.0
Zr Zr1 1 0.66666667 0.33333333 0.35087000 1.0
H H2 1 0.33333333 0.66666667 0.44390800 1.0
H H3 1 0.66666667 0.33333333 0.55609200 1.0
Cl Cl4 1 0.33333333 0.66666667 0.17420400 1.0
Cl Cl5 1 0.66666667 0.33333333 0.82579600 1.0
|
[
[
1.6795939993489106,
0.969714332980705,
3.507673705250001
],
[
9.772967625173729e-17,
1.9394286659614102,
6.48940129475
],
[
1.6795939993489106,
0.969714332980705,
5.5592934309
],
[
9.772967625173729e-17,
1.9394286659614102,
4.4377815691
],
[
1.6795939993489106,
0.969714332980705,
8.255544546700001
],
[
9.772967625173729e-17,
1.9394286659614102,
1.7415304532999998
]
] |
[
[
3.359187998697821,
0,
9.515805135567388e-16
],
[
-1.6795939993489102,
2.909142998942115,
2.0569098690864153e-16
],
[
0,
0,
9.997075
]
] |
[
40,
40,
1,
1,
17,
17
] |
[
1,
1,
1
] | -1.288461
| 0
| 0.073265
| 164
| 164
|
[
"Cl",
"H",
"Zr"
] |
mp-1209253
|
mp-1209253
|
RbCaHfF7
|
# generated using pymatgen
data_RbCaHfF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63360188
_cell_length_b 6.63360188
_cell_length_c 8.61232800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.91493891
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCaHfF7
_chemical_formula_sum 'Rb2 Ca2 Hf2 F14'
_cell_volume 337.93110443
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Rb Rb1 1 0.00000000 0.00000000 0.50000000 1
Ca Ca2 1 0.30930600 0.69069400 0.75000000 1
Ca Ca3 1 0.69069400 0.30930600 0.25000000 1
Hf Hf4 1 0.69333500 0.30666500 0.75000000 1
Hf Hf5 1 0.30666500 0.69333500 0.25000000 1
F F6 1 0.35113900 0.06628500 0.75000000 1
F F7 1 0.64886100 0.93371500 0.25000000 1
F F8 1 0.93371500 0.64886100 0.75000000 1
F F9 1 0.06628500 0.35113900 0.25000000 1
F F10 1 0.51228900 0.48771100 0.75000000 1
F F11 1 0.48771100 0.51228900 0.25000000 1
F F12 1 0.70292700 0.29707300 0.98416700 1
F F13 1 0.29707300 0.70292700 0.01583300 1
F F14 1 0.29707300 0.70292700 0.48416700 1
F F15 1 0.70292700 0.29707300 0.51583300 1
F F16 1 0.67120500 0.97952400 0.75000000 1
F F17 1 0.32879500 0.02047600 0.25000000 1
F F18 1 0.02047600 0.32879500 0.75000000 1
F F19 1 0.97952400 0.67120500 0.25000000 1
|
# generated using pymatgen
data_RbCaHfF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94049000
_cell_length_b 11.30700200
_cell_length_c 8.61232800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCaHfF7
_chemical_formula_sum 'Rb4 Ca4 Hf4 F28'
_cell_volume 675.86220865
_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 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb2 1 0.50000000 0.50000000 0.00000000 1.0
Rb Rb3 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca4 1 0.50000000 0.19069400 0.75000000 1.0
Ca Ca5 1 0.50000000 0.80930600 0.25000000 1.0
Ca Ca6 1 0.00000000 0.69069400 0.75000000 1.0
Ca Ca7 1 0.00000000 0.30930600 0.25000000 1.0
Hf Hf8 1 0.50000000 0.80666500 0.75000000 1.0
Hf Hf9 1 0.50000000 0.19333500 0.25000000 1.0
Hf Hf10 1 0.00000000 0.30666500 0.75000000 1.0
Hf Hf11 1 0.00000000 0.69333500 0.25000000 1.0
F F12 1 0.20871200 0.85757300 0.75000000 1.0
F F13 1 0.79128800 0.14242700 0.25000000 1.0
F F14 1 0.79128800 0.85757300 0.75000000 1.0
F F15 1 0.20871200 0.14242700 0.25000000 1.0
F F16 1 0.50000000 0.98771100 0.75000000 1.0
F F17 1 0.50000000 0.01228900 0.25000000 1.0
F F18 1 0.50000000 0.79707300 0.98416700 1.0
F F19 1 0.50000000 0.20292700 0.01583300 1.0
F F20 1 0.50000000 0.20292700 0.48416700 1.0
F F21 1 0.50000000 0.79707300 0.51583300 1.0
F F22 1 0.82536450 0.15415950 0.75000000 1.0
F F23 1 0.17463550 0.84584050 0.25000000 1.0
F F24 1 0.17463550 0.15415950 0.75000000 1.0
F F25 1 0.82536450 0.84584050 0.25000000 1.0
F F26 1 0.70871200 0.35757300 0.75000000 1.0
F F27 1 0.29128800 0.64242700 0.25000000 1.0
F F28 1 0.29128800 0.35757300 0.75000000 1.0
F F29 1 0.70871200 0.64242700 0.25000000 1.0
F F30 1 0.00000000 0.48771100 0.75000000 1.0
F F31 1 0.00000000 0.51228900 0.25000000 1.0
F F32 1 0.00000000 0.29707300 0.98416700 1.0
F F33 1 0.00000000 0.70292700 0.01583300 1.0
F F34 1 0.00000000 0.70292700 0.48416700 1.0
F F35 1 0.00000000 0.29707300 0.51583300 1.0
F F36 1 0.32536450 0.65415950 0.75000000 1.0
F F37 1 0.67463550 0.34584050 0.25000000 1.0
F F38 1 0.67463550 0.65415950 0.75000000 1.0
F F39 1 0.32536450 0.34584050 0.25000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
4.306164
],
[
3.6530006022118684,
1.8295595387676213,
2.1530820000000004
],
[
-0.02221281147250836,
4.085487498042596,
6.459246
],
[
-0.04766258604732631,
4.101109137266813,
2.1530820000000004
],
[
3.6784503767866856,
1.8139378995434052,
6.459246
],
[
-0.6146968358730914,
2.0770037014585023,
2.153082
],
[
4.245484626612451,
3.8380433353517143,
6.459246
],
[
1.5005129921046825,
5.522968143975252,
2.1530820000000004
],
[
2.130274798634678,
0.39207889283496516,
6.459246
],
[
1.696971979523436,
3.0302135314404692,
2.1530820000000004
],
[
1.9338158112159243,
2.8848335053697483,
6.459246
],
[
-0.140095088024474,
4.157846268443896,
0.13635898922400125
],
[
3.770882878763833,
1.7572007683663213,
8.475969010776
],
[
3.770882878763833,
1.7572007683663213,
4.442522989224
],
[
-0.140095088024474,
4.157846268443896,
4.169805010776001
],
[
4.48226841712293,
3.9702091463422025,
2.153082000000001
],
[
-0.8514806263835719,
1.9448378904680153,
6.459246
],
[
2.1196095088428986,
0.12111650312572608,
2.153082
],
[
1.5111782818964614,
5.79393053368449,
6.459246
]
] |
[
[
6.633601879999999,
0,
4.0619096545799314e-16
],
[
-3.002814089260639,
5.915047036810217,
4.061909654579932e-16
],
[
0,
0,
8.612328
]
] |
[
37,
37,
20,
20,
72,
72,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -4.031233
| 6.5402
| 0
| 63
| 63
|
[
"Ca",
"F",
"Hf",
"Rb"
] |
mp-9064
|
mp-9064
|
RbTe
|
# generated using pymatgen
data_RbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11871677
_cell_length_b 10.11871677
_cell_length_c 6.65534600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000504
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTe
_chemical_formula_sum 'Rb6 Te6'
_cell_volume 590.13602639
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.65401600 0.00000000 0.00000000 1
Rb Rb1 1 0.34598400 0.34598400 0.00000000 1
Rb Rb2 1 0.00000000 0.65401600 0.00000000 1
Rb Rb3 1 0.32019600 0.00000000 0.50000000 1
Rb Rb4 1 0.67980400 0.67980400 0.50000000 1
Rb Rb5 1 0.00000000 0.32019600 0.50000000 1
Te Te6 1 0.00000000 0.00000000 0.21221800 1
Te Te7 1 0.00000000 0.00000000 0.78778200 1
Te Te8 1 0.33333300 0.66666700 0.28684100 1
Te Te9 1 0.33333300 0.66666700 0.71315900 1
Te Te10 1 0.66666700 0.33333300 0.71315900 1
Te Te11 1 0.66666700 0.33333300 0.28684100 1
|
# generated using pymatgen
data_RbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11871677
_cell_length_b 10.11871677
_cell_length_c 6.65534600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTe
_chemical_formula_sum 'Rb6 Te6'
_cell_volume 590.13605625
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.65401600 0.00000000 0.00000000 1.0
Rb Rb1 1 0.34598400 0.34598400 0.00000000 1.0
Rb Rb2 1 0.00000000 0.65401600 0.00000000 1.0
Rb Rb3 1 0.32019600 0.00000000 0.50000000 1.0
Rb Rb4 1 0.67980400 0.67980400 0.50000000 1.0
Rb Rb5 1 0.00000000 0.32019600 0.50000000 1.0
Te Te6 1 0.00000000 0.00000000 0.21221800 1.0
Te Te7 1 0.00000000 0.00000000 0.78778200 1.0
Te Te8 1 0.33333333 0.66666667 0.28684100 1.0
Te Te9 1 0.33333333 0.66666667 0.71315900 1.0
Te Te10 1 0.66666667 0.33333333 0.71315900 1.0
Te Te11 1 0.66666667 0.33333333 0.28684100 1.0
|
[
[
1.1607762381657118e-15,
3.0318803956451084,
1.7504573181739769
],
[
2.1942235253080665e-15,
5.73118493583007,
-3.308900829382789
],
[
3.3549997634737777e-15,
8.763065331475177,
1.5584450528878286
],
[
3.327673000000002,
5.957166864598152,
3.439372591576322
],
[
3.3276730000000008,
2.805898466877026,
8.498730699376269
],
[
3.3276730000000034,
8.763065331475177,
-1.8193849792735728
],
[
5.242961782571999,
0,
3.2103881825393503e-16
],
[
1.4123842174280008,
0,
8.648359055197202e-17
],
[
4.7463198980140024,
5.842043554316786,
5.13893004999364e-7
],
[
1.9090261019860022,
5.842043554316786,
5.138930045552748e-7
],
[
1.909026101986001,
2.921021777158393,
5.059358641946504
],
[
4.746319898014001,
2.921021777158393,
5.059358641946504
]
] |
[
[
6.655346,
0,
4.07522408805907e-16
],
[
3.3549997634737777e-15,
8.763065331475177,
-5.0593576141604935
],
[
0,
0,
10.118716770000002
]
] |
[
37,
37,
37,
37,
37,
37,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.048319
| 0.6065
| 0
| 189
| 189
|
[
"Rb",
"Te"
] |
mp-1218039
|
mp-1218039
|
Ta2SiNi3
|
# generated using pymatgen
data_Ta2SiNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85295584
_cell_length_b 4.85295584
_cell_length_c 7.66935000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999788
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2SiNi3
_chemical_formula_sum 'Ta4 Si2 Ni6'
_cell_volume 156.42345654
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.94238300 1
Ta Ta1 1 0.66666700 0.33333300 0.05761700 1
Ta Ta2 1 0.66666700 0.33333300 0.44238300 1
Ta Ta3 1 0.33333300 0.66666700 0.55761700 1
Si Si4 1 0.00000000 0.00000000 0.00000000 1
Si Si5 1 0.00000000 0.00000000 0.50000000 1
Ni Ni6 1 0.83152600 0.16847400 0.75000000 1
Ni Ni7 1 0.83152600 0.66305100 0.75000000 1
Ni Ni8 1 0.33694900 0.16847400 0.75000000 1
Ni Ni9 1 0.16847400 0.83152600 0.25000000 1
Ni Ni10 1 0.16847400 0.33694900 0.25000000 1
Ni Ni11 1 0.66305100 0.83152600 0.25000000 1
|
# generated using pymatgen
data_Ta2SiNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85295584
_cell_length_b 4.85295584
_cell_length_c 7.66935000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2SiNi3
_chemical_formula_sum 'Ta4 Si2 Ni6'
_cell_volume 156.42345291
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.94238300 1.0
Ta Ta1 1 0.66666667 0.33333333 0.05761700 1.0
Ta Ta2 1 0.66666667 0.33333333 0.44238300 1.0
Ta Ta3 1 0.33333333 0.66666667 0.55761700 1.0
Si Si4 1 0.00000000 0.00000000 0.00000000 1.0
Si Si5 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni6 1 0.83152600 0.16847400 0.75000000 1.0
Ni Ni7 1 0.83152600 0.66305200 0.75000000 1.0
Ni Ni8 1 0.33694800 0.16847400 0.75000000 1.0
Ni Ni9 1 0.16847400 0.83152600 0.25000000 1.0
Ni Ni10 1 0.16847400 0.33694800 0.25000000 1.0
Ni Ni11 1 0.66305200 0.83152600 0.25000000 1.0
|
[
[
2.4264779977535453,
1.4009276653310057,
0.44188493895000036
],
[
-9.937590008486039e-16,
2.801855330662012,
7.22746506105
],
[
-9.937590008486039e-16,
2.801855330662012,
4.276559938950001
],
[
2.4264779977535453,
1.4009276653310057,
3.392790061050001
],
[
0,
0,
0
],
[
0,
0,
3.834675
],
[
-7.178068773691311e-16,
1.416119324933855,
1.9173375000000001
],
[
-1.2000802086949565,
3.4947191307430936,
1.9173375000000004
],
[
1.2000802086949545,
3.494719130743094,
1.9173375000000001
],
[
2.426477997753545,
2.786663671059162,
5.752012500000001
],
[
3.6265582064485002,
0.7080638652499235,
5.752012500000001
],
[
1.22639778905859,
0.7080638652499238,
5.7520125
]
] |
[
[
4.852955995507091,
0,
1.3747305480559699e-15
],
[
-2.4264779977535467,
4.202782995993018,
2.9715784179297274e-16
],
[
0,
0,
7.66935
]
] |
[
73,
73,
73,
73,
14,
14,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.467173
| 0
| 0.032133
| 194
| 194
|
[
"Ni",
"Si",
"Ta"
] |
mp-1080133
|
mp-1080133
|
SrGa3Pd
|
# generated using pymatgen
data_SrGa3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19769922
_cell_length_b 6.19769922
_cell_length_c 6.04893900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.99620392
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrGa3Pd
_chemical_formula_sum 'Sr2 Ga6 Pd2'
_cell_volume 207.03117150
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23491800 0.76508200 0.75000000 1
Sr Sr1 1 0.76508200 0.23491800 0.25000000 1
Ga Ga2 1 0.66256700 0.33743300 0.75000000 1
Ga Ga3 1 0.33743300 0.66256700 0.25000000 1
Ga Ga4 1 0.71913600 0.71913600 0.00000000 1
Ga Ga5 1 0.71913600 0.71913600 0.50000000 1
Ga Ga6 1 0.28086400 0.28086400 0.00000000 1
Ga Ga7 1 0.28086400 0.28086400 0.50000000 1
Pd Pd8 1 0.90243000 0.09757000 0.75000000 1
Pd Pd9 1 0.09757000 0.90243000 0.25000000 1
|
# generated using pymatgen
data_SrGa3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47692800
_cell_length_b 10.56860001
_cell_length_c 6.04893900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrGa3Pd
_chemical_formula_sum 'Sr4 Ga12 Pd4'
_cell_volume 414.06234354
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.26508200 0.75000000 1.0
Sr Sr1 1 0.50000000 0.73491800 0.25000000 1.0
Sr Sr2 1 0.00000000 0.76508200 0.75000000 1.0
Sr Sr3 1 0.00000000 0.23491800 0.25000000 1.0
Ga Ga4 1 0.50000000 0.83743300 0.75000000 1.0
Ga Ga5 1 0.50000000 0.16256700 0.25000000 1.0
Ga Ga6 1 0.71913600 0.00000000 0.00000000 1.0
Ga Ga7 1 0.71913600 0.00000000 0.50000000 1.0
Ga Ga8 1 0.28086400 0.00000000 0.00000000 1.0
Ga Ga9 1 0.28086400 0.00000000 0.50000000 1.0
Ga Ga10 1 0.00000000 0.33743300 0.75000000 1.0
Ga Ga11 1 0.00000000 0.66256700 0.25000000 1.0
Ga Ga12 1 0.21913600 0.50000000 0.00000000 1.0
Ga Ga13 1 0.21913600 0.50000000 0.50000000 1.0
Ga Ga14 1 0.78086400 0.50000000 0.00000000 1.0
Ga Ga15 1 0.78086400 0.50000000 0.50000000 1.0
Pd Pd16 1 0.50000000 0.59757000 0.75000000 1.0
Pd Pd17 1 0.50000000 0.40243000 0.25000000 1.0
Pd Pd18 1 0.00000000 0.09757000 0.75000000 1.0
Pd Pd19 1 0.00000000 0.90243000 0.25000000 1.0
|
[
[
1.512234749999999,
4.225071122684745,
-0.6964775673009234
],
[
4.53670425,
1.2973057240908228,
4.080846095081157
],
[
1.512234749999999,
1.86343218653802,
3.157080363629948
],
[
4.53670425,
3.6589446602375473,
0.22728816415028621
],
[
6.048939,
3.971339996082795,
2.4338212455937662
],
[
3.0244694999999995,
3.971339996082795,
2.4338212455937662
],
[
-9.497361572802477e-17,
1.551036850692773,
0.9505472821864678
],
[
3.0244695,
1.551036850692773,
0.950547282186468
],
[
1.5122347499999993,
0.5388183089398921,
5.318493031464717
],
[
4.53670425,
4.983558537835675,
-1.934124503684483
]
] |
[
[
6.048939,
0,
3.7039068922937954e-16
],
[
-3.381480564544576e-16,
5.522376846775567,
-2.8133306922197665
],
[
0,
0,
6.19769922
]
] |
[
38,
38,
31,
31,
31,
31,
31,
31,
46,
46
] |
[
1,
1,
1
] | -0.614887
| 0
| 0
| 63
| 63
|
[
"Ga",
"Pd",
"Sr"
] |
mp-1219795
|
mp-1219795
|
Ni6SnSe2
|
# generated using pymatgen
data_Ni6SnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.75962990
_cell_length_b 9.75962990
_cell_length_c 9.75962990
_cell_angle_alpha 158.19938469
_cell_angle_beta 158.19938469
_cell_angle_gamma 31.02264479
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni6SnSe2
_chemical_formula_sum 'Ni6 Sn1 Se2'
_cell_volume 128.12476749
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50087800 0.50087800 0.00000000 1
Ni Ni1 1 0.90017500 0.40017500 0.50000000 1
Ni Ni2 1 0.40017500 0.90017500 0.50000000 1
Ni Ni3 1 0.10219900 0.60219900 0.50000000 1
Ni Ni4 1 0.60219900 0.10219900 0.50000000 1
Ni Ni5 1 0.80088600 0.80088600 0.00000000 1
Sn Sn6 1 0.00033200 0.00033200 0.00000000 1
Se Se7 1 0.31646800 0.31646800 0.00000000 1
Se Se8 1 0.67818800 0.67818800 0.00000000 1
|
# generated using pymatgen
data_Ni6SnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69110600
_cell_length_b 3.69110600
_cell_length_c 18.80832199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni6SnSe2
_chemical_formula_sum 'Ni12 Sn2 Se4'
_cell_volume 256.24953463
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50000000 0.50000000 0.00087800 1.0
Ni Ni1 1 0.50000000 0.00000000 0.40017500 1.0
Ni Ni2 1 0.00000000 0.50000000 0.40017500 1.0
Ni Ni3 1 0.00000000 0.50000000 0.10219900 1.0
Ni Ni4 1 0.50000000 0.00000000 0.10219900 1.0
Ni Ni5 1 0.50000000 0.50000000 0.30088600 1.0
Ni Ni6 1 0.00000000 0.00000000 0.50087800 1.0
Ni Ni7 1 0.00000000 0.50000000 0.90017500 1.0
Ni Ni8 1 0.50000000 0.00000000 0.90017500 1.0
Ni Ni9 1 0.50000000 0.00000000 0.60219900 1.0
Ni Ni10 1 0.00000000 0.50000000 0.60219900 1.0
Ni Ni11 1 0.00000000 0.00000000 0.80088600 1.0
Sn Sn12 1 0.00000000 0.00000000 0.00033200 1.0
Sn Sn13 1 0.50000000 0.50000000 0.50033200 1.0
Se Se14 1 0.00000000 0.00000000 0.31646800 1.0
Se Se15 1 0.50000000 0.50000000 0.17818800 1.0
Se Se16 1 0.50000000 0.50000000 0.81646800 1.0
Se Se17 1 0.00000000 0.00000000 0.67818800 1.0
|
[
[
1.7481114131390219,
1.814188466167774,
-0.6820785478707173
],
[
3.208903428074052,
1.4494405213419015,
6.903487471615835
],
[
1.3294405919773906,
3.2604488568724843,
6.903487471761817
],
[
0.28947627643246154,
2.1811748172963625,
1.5031855185874416
],
[
2.1689391125291233,
0.37016648176578004,
1.5031855184414595
],
[
2.79516760014067,
2.900822443619491,
4.755049906662325
],
[
0.0011587112813143223,
0.0012025095347923064,
0.006016928371593325
],
[
1.104503137876449,
1.146252371857385,
5.735437614160833
],
[
2.366940019433728,
2.456408242113629,
2.531359914681127
]
] |
[
[
3.624509946509798,
0,
-0.6979907863006131
],
[
-0.13441572568352542,
3.622016671061165,
-0.6979907860086483
],
[
0,
0,
9.7596299
]
] |
[
28,
28,
28,
28,
28,
28,
50,
34,
34
] |
[
1,
1,
1
] | -0.315627
| 0
| 0.019445
| 107
| 107
|
[
"Ni",
"Se",
"Sn"
] |
mp-1226855
|
mp-1226855
|
Ce3YRh4
|
# generated using pymatgen
data_Ce3YRh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81629000
_cell_length_b 4.16752500
_cell_length_c 10.97130500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3YRh4
_chemical_formula_sum 'Ce3 Y1 Rh4'
_cell_volume 174.49294464
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.86308200 1
Ce Ce1 1 0.00000000 0.25000000 0.14330800 1
Ce Ce2 1 0.50000000 0.25000000 0.63201700 1
Y Y3 1 0.50000000 0.75000000 0.36061800 1
Rh Rh4 1 0.50000000 0.75000000 0.09287700 1
Rh Rh5 1 0.00000000 0.75000000 0.59589300 1
Rh Rh6 1 0.00000000 0.25000000 0.40921400 1
Rh Rh7 1 0.50000000 0.25000000 0.90299100 1
|
# generated using pymatgen
data_Ce3YRh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81629000
_cell_length_b 4.16752500
_cell_length_c 10.97130500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3YRh4
_chemical_formula_sum 'Ce3 Y1 Rh4'
_cell_volume 174.49294464
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.86308200 1.0
Ce Ce1 1 0.00000000 0.00000000 0.14330800 1.0
Ce Ce2 1 0.50000000 0.00000000 0.63201700 1.0
Y Y3 1 0.50000000 0.50000000 0.36061800 1.0
Rh Rh4 1 0.50000000 0.50000000 0.09287700 1.0
Rh Rh5 1 0.00000000 0.50000000 0.59589300 1.0
Rh Rh6 1 0.00000000 0.00000000 0.40921400 1.0
Rh Rh7 1 0.50000000 0.00000000 0.90299100 1.0
|
[
[
-1.913904806856215e-16,
3.12564375,
9.469135862009999
],
[
-6.379682689520717e-17,
1.04188125,
1.5722757769399998
],
[
1.908145,
1.04188125,
6.934051272185
],
[
1.9081449999999998,
3.12564375,
3.95645006649
],
[
1.9081449999999998,
3.12564375,
1.0189818944850002
],
[
-1.913904806856215e-16,
3.12564375,
6.5377238503649995
],
[
-6.379682689520717e-17,
1.04188125,
4.48961160427
],
[
1.908145,
1.04188125,
9.906989673255
]
] |
[
[
3.81629,
0,
2.3368036665590263e-16
],
[
-2.5518730758082866e-16,
4.167525,
2.5518730758082866e-16
],
[
0,
0,
10.971305
]
] |
[
58,
58,
58,
39,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.780212
| 0
| 0.010887
| 25
| 25
|
[
"Ce",
"Rh",
"Y"
] |
mp-1219907
|
mp-1219907
|
PrHo
|
# generated using pymatgen
data_PrHo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64401563
_cell_length_b 3.64401563
_cell_length_c 5.92512700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999327
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrHo
_chemical_formula_sum 'Pr1 Ho1'
_cell_volume 68.13790662
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_PrHo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64401563
_cell_length_b 3.64401563
_cell_length_c 5.92512700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrHo
_chemical_formula_sum 'Pr1 Ho1'
_cell_volume 68.13790201
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.8220080003417634,
1.0519366667868104,
2.9625635
]
] |
[
[
3.6440160006835276,
0,
1.0322657197762075e-15
],
[
-1.8220080003417638,
3.155810000360431,
2.231316038661213e-16
],
[
0,
0,
5.925127
]
] |
[
59,
67
] |
[
1,
1,
1
] | 0.037633
| 0
| 0.037633
| 187
| 187
|
[
"Ho",
"Pr"
] |
mp-5529
|
mp-5529
|
MnFe2Si
|
# generated using pymatgen
data_MnFe2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95452861
_cell_length_b 3.95452861
_cell_length_c 3.95452861
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFe2Si
_chemical_formula_sum 'Mn1 Fe2 Si1'
_cell_volume 43.72896209
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe1 1 0.75000000 0.75000000 0.75000000 1
Fe Fe2 1 0.25000000 0.25000000 0.25000000 1
Si Si3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_MnFe2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59254799
_cell_length_b 5.59254799
_cell_length_c 5.59254799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFe2Si
_chemical_formula_sum 'Mn4 Fe8 Si4'
_cell_volume 174.91584772
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe5 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe6 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe7 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe8 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe9 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe10 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe11 1 0.25000000 0.75000000 0.75000000 1.0
Si Si12 1 0.00000000 0.50000000 0.00000000 1.0
Si Si13 1 0.00000000 0.00000000 0.50000000 1.0
Si Si14 1 0.50000000 0.50000000 0.50000000 1.0
Si Si15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.1415740787507884,
0.8072147723114685,
1.9772643050000005
],
[
3.424722236252365,
2.4216443169344046,
5.931792915
],
[
2.2831481575015764,
1.6144295446229369,
3.9545286099999997
]
] |
[
[
3.4247222362523653,
0,
1.9772643049999996
],
[
1.1415740787507875,
3.228859089245873,
1.9772643050000003
],
[
0,
0,
3.9545286099999997
]
] |
[
25,
26,
26,
14
] |
[
1,
1,
1
] | -0.319197
| 0
| 0
| 225
| 225
|
[
"Mn",
"Fe",
"Si"
] |
mp-28872
|
mp-28872
|
RbBrO3
|
# generated using pymatgen
data_RbBrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62563472
_cell_length_b 4.62563472
_cell_length_c 4.62563451
_cell_angle_alpha 85.85246944
_cell_angle_beta 85.85246944
_cell_angle_gamma 85.85246012
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbBrO3
_chemical_formula_sum 'Rb1 Br1 O3'
_cell_volume 98.23046476
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00971400 0.00971400 0.00971400 1
Br Br1 1 0.52866300 0.52866300 0.52866300 1
O O2 1 0.46690500 0.89185200 0.46690500 1
O O3 1 0.89185200 0.46690500 0.46690500 1
O O4 1 0.46690500 0.46690500 0.89185200 1
|
# generated using pymatgen
data_RbBrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30063421
_cell_length_b 6.30063421
_cell_length_c 8.57172598
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbBrO3
_chemical_formula_sum 'Rb3 Br3 O9'
_cell_volume 294.69138834
_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
Rb Rb0 1 0.33333333 0.66666667 0.67638067 1.0
Rb Rb1 1 0.00000000 0.00000000 0.00971400 1.0
Rb Rb2 1 0.66666667 0.33333333 0.34304733 1.0
Br Br3 1 0.33333333 0.66666667 0.19532967 1.0
Br Br4 1 0.00000000 0.00000000 0.52866300 1.0
Br Br5 1 0.66666667 0.33333333 0.86199633 1.0
O O6 1 0.19168433 0.80831567 0.27522067 1.0
O O7 1 0.61663133 0.80831567 0.27522067 1.0
O O8 1 0.19168433 0.38336867 0.27522067 1.0
O O9 1 0.85835100 0.14164900 0.60855400 1.0
O O10 1 0.28329800 0.14164900 0.60855400 1.0
O O11 1 0.85835100 0.71670200 0.60855400 1.0
O O12 1 0.52501767 0.47498233 0.94188733 1.0
O O13 1 0.94996467 0.47498233 0.94188733 1.0
O O14 1 0.52501767 0.05003533 0.94188733 1.0
|
[
[
4.876850232248393,
4.558301462447076,
5.243298269971333
],
[
2.3211879779349207,
2.169571352523834,
2.4956027619026
],
[
0.6648250874616547,
2.4538443622582,
2.68042944226734
],
[
2.4930970415774873,
0.49780688261848244,
2.68042944226734
],
[
2.625326900067715,
2.4538443622582005,
0.8569452687721367
]
] |
[
[
4.613520774604973,
0,
0.33454838985983465
],
[
0.3111678832659779,
4.60301515163001,
0.33454838985983465
],
[
0,
0,
4.62563451
]
] |
[
37,
35,
8,
8,
8
] |
[
1,
1,
1
] | -1.05296
| 4.1801
| 0
| 160
| 160
|
[
"Rb",
"Br",
"O"
] |
mvc-6039
|
mvc-6039
|
Zn2MoWO6
|
# generated using pymatgen
data_Zn2MoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64387924
_cell_length_b 5.63667996
_cell_length_c 7.88380346
_cell_angle_alpha 85.19120305
_cell_angle_beta 137.10541286
_cell_angle_gamma 123.54182698
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2MoWO6
_chemical_formula_sum 'Zn2 Mo1 W1 O6'
_cell_volume 117.32270768
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99989300 0.54126000 0.26819300 1
Zn Zn1 1 0.97622200 0.53502800 0.76884500 1
Mo Mo2 1 0.99372500 0.97838300 0.49338700 1
W W3 1 0.99327800 0.97993600 0.99423800 1
O O4 1 0.26820100 0.09056300 0.37261600 1
O O5 1 0.72520300 0.81716900 0.61930100 1
O O6 1 0.35297900 0.46710300 0.09438700 1
O O7 1 0.38474600 0.84032100 0.75937900 1
O O8 1 0.60110700 0.10958800 0.21899400 1
O O9 1 0.67809600 0.49718300 0.89384500 1
|
# generated using pymatgen
data_Zn2MoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29986435
_cell_length_b 5.33568687
_cell_length_c 5.64387924
_cell_angle_alpha 61.70280070
_cell_angle_beta 63.10409704
_cell_angle_gamma 60.62152867
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2MoWO6
_chemical_formula_sum 'Zn2 Mo1 W1 O6'
_cell_volume 117.32270761
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73180700 0.72693300 0.80956000 1.0
Zn Zn1 1 0.23115500 0.23381700 0.32765100 1.0
Mo Mo2 1 0.50661300 0.51500400 0.47804500 1.0
W W3 1 0.00576200 0.01430200 0.98089600 1.0
O O4 1 0.62738400 0.28205300 0.19497800 1.0
O O5 1 0.38069900 0.80213200 0.71126700 1.0
O O6 1 0.90561300 0.62728400 0.20851100 1.0
O O7 1 0.24062100 0.91905800 0.21495400 1.0
O O8 1 0.78100600 0.10940600 0.72747500 1.0
O O9 1 0.10615500 0.39666200 0.71293200 1.0
|
[
[
2.621287687287152,
1.820449439665883,
5.746672774814641
],
[
5.209843102881225,
1.722358742533682,
2.99774626888429
],
[
2.6327090689487487,
0.02730043786850616,
2.7419822155911033
],
[
5.281414342872015,
0.01886012122638089,
5.601324685804009
],
[
3.328623097228253,
2.053989741282499,
2.438533144596044
],
[
4.541779963255653,
1.9111524050140747,
5.272053181668408
],
[
0.925323293012417,
0.6449242411448721,
1.5945258226963794
],
[
6.266337857763179,
3.4012158810058506,
3.438346735563393
],
[
1.5828687449681067,
0.6406589159362407,
4.524574330285699
],
[
7.042159706640818,
3.4971189297575673,
6.314924828339313
]
] |
[
[
5.299518052914531,
0,
0.06058465116652275
],
[
2.588944810157872,
3.9275554407287983,
2.5181793738751237
],
[
0,
0,
5.63667996
]
] |
[
30,
30,
42,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.887653
| 1.8489
| 0.046088
| 1
| 1
|
[
"Mo",
"O",
"W",
"Zn"
] |
mp-1103949
|
mp-1103949
|
Cs2LiI3
|
# generated using pymatgen
data_Cs2LiI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98200200
_cell_length_b 8.86905200
_cell_length_c 13.12503153
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.94053472
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiI3
_chemical_formula_sum 'Cs4 Li2 I6'
_cell_volume 569.39729916
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32389300 0.99178800 0.64778500 1
Cs Cs1 1 0.67610700 0.49178800 0.35221500 1
Cs Cs2 1 0.48951600 0.48667300 0.97903300 1
Cs Cs3 1 0.51048400 0.98667300 0.02096700 1
Li Li4 1 0.15075500 0.98223300 0.30150900 1
Li Li5 1 0.84924500 0.48223300 0.69849100 1
I I6 1 0.91359700 0.22841700 0.82719500 1
I I7 1 0.08640300 0.72841800 0.17280500 1
I I8 1 0.29492200 0.47256600 0.58984400 1
I I9 1 0.70507800 0.97256600 0.41015600 1
I I10 1 0.91011100 0.74179300 0.82022100 1
I I11 1 0.08988900 0.24179300 0.17977900 1
|
# generated using pymatgen
data_Cs2LiI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98200200
_cell_length_b 25.77295999
_cell_length_c 8.86905200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiI3
_chemical_formula_sum 'Cs8 Li4 I12'
_cell_volume 1138.79459797
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.82389200 0.00821200 1.0
Cs Cs1 1 0.00000000 0.67610800 0.50821200 1.0
Cs Cs2 1 0.50000000 0.98951600 0.51332700 1.0
Cs Cs3 1 0.00000000 0.51048400 0.01332700 1.0
Cs Cs4 1 0.00000000 0.32389200 0.00821200 1.0
Cs Cs5 1 0.50000000 0.17610800 0.50821200 1.0
Cs Cs6 1 0.00000000 0.48951600 0.51332700 1.0
Cs Cs7 1 0.50000000 0.01048400 0.01332700 1.0
Li Li8 1 0.50000000 0.65075400 0.01776700 1.0
Li Li9 1 0.00000000 0.84924600 0.51776700 1.0
Li Li10 1 0.00000000 0.15075400 0.01776700 1.0
Li Li11 1 0.50000000 0.34924600 0.51776700 1.0
I I12 1 0.00000000 0.91359700 0.77158300 1.0
I I13 1 0.50000000 0.58640300 0.27158300 1.0
I I14 1 0.50000000 0.79492150 0.52743400 1.0
I I15 1 0.00000000 0.70507850 0.02743400 1.0
I I16 1 0.00000000 0.91011000 0.25820700 1.0
I I17 1 0.50000000 0.58989000 0.75820700 1.0
I I18 1 0.50000000 0.41359700 0.77158300 1.0
I I19 1 0.00000000 0.08640300 0.27158300 1.0
I I20 1 0.00000000 0.29492150 0.52743400 1.0
I I21 1 0.50000000 0.20507850 0.02743400 1.0
I I22 1 0.50000000 0.41011000 0.25820700 1.0
I I23 1 0.00000000 0.08989000 0.75820700 1.0
|
[
[
1.5843072448909115,
8.796219344976,
8.19594649860859
],
[
3.3071453178100785,
4.361693344976,
3.9835503917034236
],
[
2.3944442926831377,
4.316328143996,
12.386984659228984
],
[
2.497008270017852,
8.750854143996,
-0.20748776891697232
],
[
0.7374109310899873,
8.711475553116,
3.814771056972608
],
[
4.154041631611003,
4.276949553116,
8.364725833339405
],
[
4.468816386925937,
2.025842250684,
9.993122846243324
],
[
0.4226361757750533,
6.460377119736,
2.186374044068689
],
[
1.4425969726969015,
4.191212427432,
7.462862130775259
],
[
3.4488555900040887,
8.625738427432001,
4.7166347595367535
],
[
4.4517647832923615,
6.5790006902360005,
9.904885010107055
],
[
0.43968777940862924,
2.144474690236,
2.274611880204956
]
] |
[
[
4.891452562700991,
0,
-0.9455346396879879
],
[
-5.430728071635716e-16,
8.869052,
5.430728071635716e-16
],
[
0,
0,
13.12503153
]
] |
[
55,
55,
55,
55,
3,
3,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.617499
| 3.7682
| 0.013564
| 36
| 36
|
[
"Cs",
"I",
"Li"
] |
mp-862622
|
mp-862622
|
BeRu2W
|
# generated using pymatgen
data_BeRu2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23727092
_cell_length_b 4.23727092
_cell_length_c 4.23727092
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeRu2W
_chemical_formula_sum 'Be1 Ru2 W1'
_cell_volume 53.79522140
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.50000000 0.50000000 0.50000000 1
Ru Ru1 1 0.25000000 0.25000000 0.25000000 1
Ru Ru2 1 0.75000000 0.75000000 0.75000000 1
W W3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_BeRu2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99240600
_cell_length_b 5.99240600
_cell_length_c 5.99240600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeRu2W
_chemical_formula_sum 'Be4 Ru8 W4'
_cell_volume 215.18088587
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.50000000 0.00000000 1.0
Be Be1 1 0.00000000 0.00000000 0.50000000 1.0
Be Be2 1 0.50000000 0.50000000 0.50000000 1.0
Be Be3 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru4 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru5 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru6 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru7 1 0.75000000 0.75000000 0.75000000 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 0.75000000 1.0
Ru Ru11 1 0.25000000 0.75000000 0.25000000 1.0
W W12 1 0.00000000 0.00000000 0.00000000 1.0
W W13 1 0.00000000 0.50000000 0.50000000 1.0
W W14 1 0.50000000 0.00000000 0.50000000 1.0
W W15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.4463895062913736,
1.7298586093222397,
4.237270919999999
],
[
3.6695842594370607,
2.5947879139833603,
6.3559063799999995
],
[
1.2231947531456866,
0.864929304661119,
2.1186354599999997
],
[
0,
0,
0
]
] |
[
[
3.6695842594370602,
0,
2.1186354599999997
],
[
1.2231947531456877,
3.4597172186444802,
2.1186354599999997
],
[
0,
0,
4.23727092
]
] |
[
4,
44,
44,
74
] |
[
1,
1,
1
] | -0.206977
| 0
| 0
| 225
| 225
|
[
"Be",
"Ru",
"W"
] |
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