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-22244
|
mp-22244
|
GdCrO4
|
# generated using pymatgen
data_GdCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05911605
_cell_length_b 6.05911605
_cell_length_c 6.05911605
_cell_angle_alpha 105.91975011
_cell_angle_beta 105.91975011
_cell_angle_gamma 116.83473391
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCrO4
_chemical_formula_sum 'Gd2 Cr2 O8'
_cell_volume 169.09316023
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
Gd Gd1 1 0.75000000 0.25000000 0.50000000 1
Cr Cr2 1 0.25000000 0.75000000 0.50000000 1
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.82826900 0.01127500 0.18300500 1
O O5 1 0.89526400 0.57826900 0.31699500 1
O O6 1 0.26127500 0.57826900 0.68300500 1
O O7 1 0.82826900 0.64526400 0.81699500 1
O O8 1 0.35473600 0.17173100 0.18300500 1
O O9 1 0.42173100 0.73872500 0.31699500 1
O O10 1 0.42173100 0.10473600 0.68300500 1
O O11 1 0.98872500 0.17173100 0.81699500 1
|
# generated using pymatgen
data_GdCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29971000
_cell_length_b 7.29971000
_cell_length_c 6.34665400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCrO4
_chemical_formula_sum 'Gd4 Cr4 O16'
_cell_volume 338.18632069
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.75000000 1.0
Gd Gd1 1 0.50000000 0.50000000 0.00000000 1.0
Gd Gd2 1 0.00000000 0.50000000 0.25000000 1.0
Gd Gd3 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr4 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr5 1 0.50000000 0.00000000 0.25000000 1.0
Cr Cr6 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr7 1 0.00000000 0.50000000 0.75000000 1.0
O O8 1 0.18300550 0.50000000 0.92173050 1.0
O O9 1 0.50000000 0.31699450 0.67173050 1.0
O O10 1 0.00000000 0.18300550 0.17173050 1.0
O O11 1 0.81699450 0.50000000 0.92173050 1.0
O O12 1 0.50000000 0.18300550 0.07826950 1.0
O O13 1 0.81699450 0.00000000 0.82826950 1.0
O O14 1 0.68300550 0.50000000 0.32826950 1.0
O O15 1 0.50000000 0.81699450 0.07826950 1.0
O O16 1 0.68300550 0.00000000 0.42173050 1.0
O O17 1 0.00000000 0.81699450 0.17173050 1.0
O O18 1 0.50000000 0.68300550 0.67173050 1.0
O O19 1 0.31699450 0.00000000 0.42173050 1.0
O O20 1 0.00000000 0.68300550 0.57826950 1.0
O O21 1 0.31699450 0.50000000 0.32826950 1.0
O O22 1 0.18300550 0.00000000 0.82826950 1.0
O O23 1 0.00000000 0.31699450 0.57826950 1.0
|
[
[
1.254201922174765,
2.3947595047281536,
-1.6619592973868171
],
[
-1.0320619497936274,
3.5921392570922306,
1.3675987276310508
],
[
3.5404657941431568,
1.197379752364077,
1.3675987275953156
],
[
0,
0,
0
],
[
-0.17649951641756975,
1.6990148153384927,
0.23388786643549442
],
[
-0.789172508827659,
2.019888641377018,
3.2634398323242335
],
[
2.9049133237865576,
2.0198838518580087,
-0.007925543306646177
],
[
-2.280284904156473,
4.735521972143697,
3.021635216931332
],
[
1.0113124812087968,
3.967010120443366,
2.5013156479200016
],
[
0.398639488798707,
4.287883946481892,
-0.5282484361912607
],
[
2.502424876537609,
1.2513767896766868,
2.7431202633129024
],
[
-2.6827733514054195,
3.967014909962376,
-0.28643502644911956
]
] |
[
[
5.826729666111549,
0,
-1.661959297422552
],
[
-3.3183258217620195,
4.789519009456307,
-1.6619592973510822
],
[
0,
0,
6.059116050000001
]
] |
[
64,
64,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.744892
| 0
| 0
| 141
| 141
|
[
"Cr",
"Gd",
"O"
] |
mp-1101851
|
mp-1101851
|
Mg2Si
|
# generated using pymatgen
data_Mg2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20420300
_cell_length_b 7.00953100
_cell_length_c 8.03950700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Si
_chemical_formula_sum 'Mg8 Si4'
_cell_volume 236.92018126
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.25000000 0.03138200 0.83448500 1
Mg Mg1 1 0.25000000 0.53138200 0.66551500 1
Mg Mg2 1 0.75000000 0.96861800 0.16551500 1
Mg Mg3 1 0.75000000 0.46861800 0.33448500 1
Mg Mg4 1 0.25000000 0.14065500 0.43864000 1
Mg Mg5 1 0.25000000 0.64065500 0.06136000 1
Mg Mg6 1 0.75000000 0.85934500 0.56136000 1
Mg Mg7 1 0.75000000 0.35934500 0.93864000 1
Si Si8 1 0.25000000 0.25301200 0.12580200 1
Si Si9 1 0.25000000 0.75301200 0.37419800 1
Si Si10 1 0.75000000 0.74698800 0.87419800 1
Si Si11 1 0.75000000 0.24698800 0.62580200 1
|
# generated using pymatgen
data_Mg2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20420300
_cell_length_b 7.00953100
_cell_length_c 8.03950700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Si
_chemical_formula_sum 'Mg8 Si4'
_cell_volume 236.92018126
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.25000000 0.03138200 0.16551500 1.0
Mg Mg1 1 0.25000000 0.53138200 0.33448500 1.0
Mg Mg2 1 0.75000000 0.96861800 0.83448500 1.0
Mg Mg3 1 0.75000000 0.46861800 0.66551500 1.0
Mg Mg4 1 0.25000000 0.14065500 0.56136000 1.0
Mg Mg5 1 0.25000000 0.64065500 0.93864000 1.0
Mg Mg6 1 0.75000000 0.85934500 0.43864000 1.0
Mg Mg7 1 0.75000000 0.35934500 0.06136000 1.0
Si Si8 1 0.25000000 0.25301200 0.87419800 1.0
Si Si9 1 0.25000000 0.75301200 0.62580200 1.0
Si Si10 1 0.75000000 0.74698800 0.12580200 1.0
Si Si11 1 0.75000000 0.24698800 0.37419800 1.0
|
[
[
1.05105075,
0.219973101842,
6.708847998895001
],
[
1.0510507499999997,
3.724738601842,
5.3504125011050006
],
[
3.1531522499999993,
6.789557898158,
1.3306590011050006
],
[
3.1531522499999998,
3.284792398158,
2.6890944988950003
],
[
1.05105075,
0.985925582805,
3.52644935048
],
[
1.0510507499999997,
4.490691082805,
0.49330414952000035
],
[
3.1531522499999993,
6.023605417195,
4.51305764952
],
[
3.1531522499999998,
2.518839917195,
7.546202850480001
],
[
1.05105075,
1.773495457372,
1.0113860596140003
],
[
1.0510507499999997,
5.278260957372,
3.0083674403860003
],
[
3.1531522499999993,
5.236035542628,
7.028120940386001
],
[
3.1531522499999998,
1.731270042628,
5.031139559614
]
] |
[
[
4.204203,
0,
2.57433187345785e-16
],
[
-4.2920998513370727e-16,
7.009531,
4.2920998513370727e-16
],
[
0,
0,
8.039507
]
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.072038
| 0
| 0.056689
| 62
| 62
|
[
"Mg",
"Si"
] |
mp-1105990
|
mp-1105990
|
Ho5Ge3C
|
# generated using pymatgen
data_Ho5Ge3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48555235
_cell_length_b 8.48555235
_cell_length_c 6.43430200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000272
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5Ge3C
_chemical_formula_sum 'Ho10 Ge6 C2'
_cell_volume 401.22898111
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Ho Ho1 1 0.33333300 0.66666700 0.00000000 1
Ho Ho2 1 0.33333300 0.66666700 0.50000000 1
Ho Ho3 1 0.66666700 0.33333300 0.50000000 1
Ho Ho4 1 0.77873200 0.77873200 0.75000000 1
Ho Ho5 1 0.22126800 0.00000000 0.75000000 1
Ho Ho6 1 0.00000000 0.22126800 0.75000000 1
Ho Ho7 1 0.22126800 0.22126800 0.25000000 1
Ho Ho8 1 0.77873200 0.00000000 0.25000000 1
Ho Ho9 1 0.00000000 0.77873200 0.25000000 1
Ge Ge10 1 0.40654600 0.40654600 0.75000000 1
Ge Ge11 1 0.59345400 0.00000000 0.75000000 1
Ge Ge12 1 0.00000000 0.59345400 0.75000000 1
Ge Ge13 1 0.59345400 0.59345400 0.25000000 1
Ge Ge14 1 0.40654600 0.00000000 0.25000000 1
Ge Ge15 1 0.00000000 0.40654600 0.25000000 1
C C16 1 0.00000000 0.00000000 0.00000000 1
C C17 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Ho5Ge3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48555235
_cell_length_b 8.48555235
_cell_length_c 6.43430200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5Ge3C
_chemical_formula_sum 'Ho10 Ge6 C2'
_cell_volume 401.22899222
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Ho Ho1 1 0.33333333 0.66666667 0.00000000 1.0
Ho Ho2 1 0.33333333 0.66666667 0.50000000 1.0
Ho Ho3 1 0.66666667 0.33333333 0.50000000 1.0
Ho Ho4 1 0.77873200 0.77873200 0.75000000 1.0
Ho Ho5 1 0.22126800 0.00000000 0.75000000 1.0
Ho Ho6 1 0.00000000 0.22126800 0.75000000 1.0
Ho Ho7 1 0.22126800 0.22126800 0.25000000 1.0
Ho Ho8 1 0.77873200 0.00000000 0.25000000 1.0
Ho Ho9 1 0.00000000 0.77873200 0.25000000 1.0
Ge Ge10 1 0.40654600 0.40654600 0.75000000 1.0
Ge Ge11 1 0.59345400 0.00000000 0.75000000 1.0
Ge Ge12 1 0.00000000 0.59345400 0.75000000 1.0
Ge Ge13 1 0.59345400 0.59345400 0.25000000 1.0
Ge Ge14 1 0.40654600 0.00000000 0.25000000 1.0
Ge Ge15 1 0.00000000 0.40654600 0.25000000 1.0
C C16 1 0.00000000 0.00000000 0.00000000 1.0
C C17 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
9.37833898633748e-16,
2.4495678996085375,
4.24277629128823
],
[
6.4343020000000015,
4.899135799217073,
2.3257645938871123e-7
],
[
3.2171510000000016,
4.899135799217073,
2.3257645938871123e-7
],
[
3.2171510000000008,
2.4495678996085375,
4.242776291288231
],
[
1.6085755,
1.626032970031746,
-0.9387905214973079
],
[
1.6085755000000022,
5.722670728793864,
3.303985847982198
],
[
1.6085755000000028,
7.348703698825609,
-2.36519462875551
],
[
4.825726500000002,
5.722670728793864,
-3.3039853046380023
],
[
4.825726500000001,
1.626032970031746,
0.9387906758824931
],
[
4.8257265,
2.0914114907356572e-17,
6.607971152620201
],
[
1.6085755000000017,
4.361117604882852,
-2.5178922851233034
],
[
1.608575500000001,
2.987586093942756,
1.7248838246710945
],
[
1.6085755000000028,
7.348703698825609,
0.7930091581815905
],
[
4.825726500000001,
2.987586093942756,
-1.7248835410120054
],
[
4.825726500000002,
4.361117604882853,
2.5178926991935966
],
[
4.825726500000003,
7.348703698825609,
-0.7930084604522099
],
[
0,
0,
0
],
[
3.217151,
0,
1.9699368372618532e-16
]
] |
[
[
6.434302,
0,
3.9398736745237065e-16
],
[
2.8135016959012426e-15,
7.348703698825609,
-4.24277582613531
],
[
0,
0,
8.48555235
]
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
32,
32,
32,
32,
32,
32,
6,
6
] |
[
1,
1,
1
] | -0.731032
| 0
| 0
| 193
| 193
|
[
"C",
"Ge",
"Ho"
] |
mp-1565491
|
mp-1565491
|
LiV2NiO6
|
# generated using pymatgen
data_LiV2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61628737
_cell_length_b 6.92111570
_cell_length_c 6.92134417
_cell_angle_alpha 102.48290220
_cell_angle_beta 72.01964428
_cell_angle_gamma 107.97556286
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV2NiO6
_chemical_formula_sum 'Li2 V4 Ni2 O12'
_cell_volume 241.22676566
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24934500 0.27139700 0.27196600 1
Li Li1 1 0.74980000 0.72251600 0.72265600 1
V V2 1 0.26361000 0.81660100 0.37798800 1
V V3 1 0.70119700 0.16046600 0.61114600 1
V V4 1 0.23635700 0.37788800 0.81644800 1
V V5 1 0.79867400 0.61127200 0.16055300 1
Ni Ni6 1 0.75015300 0.07036000 0.07032000 1
Ni Ni7 1 0.25012100 0.91287500 0.91286300 1
O O8 1 0.64763900 0.99096700 0.79814500 1
O O9 1 0.15169700 0.19657500 0.98263000 1
O O10 1 0.85244100 0.79806700 0.99075800 1
O O11 1 0.34846900 0.98270800 0.19653400 1
O O12 1 0.81397900 0.10710400 0.35264300 1
O O13 1 0.68640500 0.35276100 0.10758200 1
O O14 1 0.19005400 0.60862600 0.96543300 1
O O15 1 0.31019000 0.96568100 0.60859700 1
O O16 1 0.56859100 0.40811500 0.69486300 1
O O17 1 0.05731600 0.31403200 0.63669500 1
O O18 1 0.93137200 0.69516500 0.40820200 1
O O19 1 0.44259000 0.63682500 0.31397800 1
|
# generated using pymatgen
data_LiV2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.79422677
_cell_length_b 8.66593121
_cell_length_c 5.61628737
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.31666194
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV2NiO6
_chemical_formula_sum 'Li4 V8 Ni4 O24'
_cell_volume 482.45353247
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72860300 0.00000000 1.0
Li Li1 1 0.00000000 0.27769850 0.50000000 1.0
Li Li2 1 0.50000000 0.22860300 0.00000000 1.0
Li Li3 1 0.50000000 0.77769850 0.50000000 1.0
V V4 1 0.78040900 0.40299000 0.98573500 1.0
V V5 1 0.22505550 0.61447850 0.54814800 1.0
V V6 1 0.21959100 0.40299000 0.01426500 1.0
V V7 1 0.77494450 0.61447850 0.45185200 1.0
V V8 1 0.28040900 0.90299000 0.98573500 1.0
V V9 1 0.72505550 0.11447850 0.54814800 1.0
V V10 1 0.71959100 0.90299000 0.01426500 1.0
V V11 1 0.27494450 0.11447850 0.45185200 1.0
Ni Ni12 1 0.00000000 0.92994450 0.50000000 1.0
Ni Ni13 1 0.00000000 0.08741550 0.00000000 1.0
Ni Ni14 1 0.50000000 0.42994450 0.50000000 1.0
Ni Ni15 1 0.50000000 0.58741550 0.00000000 1.0
O O16 1 0.90330450 0.10572850 0.60170600 1.0
O O17 1 0.39274300 0.41068200 0.09764800 1.0
O O18 1 0.09669550 0.10572850 0.39829400 1.0
O O19 1 0.60725700 0.41068200 0.90235200 1.0
O O20 1 0.12248500 0.77041100 0.43536600 1.0
O O21 1 0.87751500 0.77041100 0.56463400 1.0
O O22 1 0.17811900 0.21325500 0.05929100 1.0
O O23 1 0.82188100 0.21325500 0.94070900 1.0
O O24 1 0.14308950 0.44879550 0.68075400 1.0
O O25 1 0.16104700 0.52492100 0.19202900 1.0
O O26 1 0.85691050 0.44879550 0.31924600 1.0
O O27 1 0.83895300 0.52492100 0.80797100 1.0
O O28 1 0.40330450 0.60572850 0.60170600 1.0
O O29 1 0.89274300 0.91068200 0.09764800 1.0
O O30 1 0.59669550 0.60572850 0.39829400 1.0
O O31 1 0.10725700 0.91068200 0.90235200 1.0
O O32 1 0.62248500 0.27041100 0.43536600 1.0
O O33 1 0.37751500 0.27041100 0.56463400 1.0
O O34 1 0.67811900 0.71325500 0.05929100 1.0
O O35 1 0.32188100 0.71325500 0.94070900 1.0
O O36 1 0.64308950 0.94879550 0.68075400 1.0
O O37 1 0.66104700 0.02492100 0.19202900 1.0
O O38 1 0.35691050 0.94879550 0.31924600 1.0
O O39 1 0.33895300 0.02492100 0.80797100 1.0
|
[
[
4.487684844933852,
1.7706637305578046,
6.746388477505327
],
[
2.6082662539392634,
4.7138799468958865,
3.4342388687127436
],
[
5.371092555917856,
5.3277146506307504,
6.803460719335208
],
[
1.878641611245978,
1.0469213962854735,
3.4494812448736827
],
[
4.74450113901361,
2.465438364510395,
3.1596675827931535
],
[
2.151381160582116,
3.98809552023615,
7.073594898753578
],
[
1.4585233823116928,
0.4590467104722865,
6.973051848254162
],
[
5.612602292222031,
5.955830952563795,
3.2688172594467626
],
[
3.626509983851379,
6.465323216836134,
3.4904689639271798
],
[
4.877626699707476,
1.2825057861155444,
1.8849976188480182
],
[
2.1929348960086434,
5.206794074566321,
1.5136876059858508
],
[
5.210139917673856,
6.411439379687319,
8.160740465174424
],
[
1.182237765532741,
0.6987740033886267,
4.9633108180382655
],
[
2.2961181502059897,
2.3015033631738806,
7.248136692622054
],
[
5.397972854126444,
3.970832336667223,
2.553947567635478
],
[
5.384657236211782,
6.300350858663844,
5.3496026290522725
],
[
3.022909058256637,
2.6626470756736382,
3.4704253946342676
],
[
5.58854572816599,
2.048825420452431,
4.6186750146889795
],
[
1.5901679863634663,
4.535434998372186,
5.254975688424874
],
[
4.098558128343711,
4.15480985498172,
6.66725632046213
]
] |
[
[
5.342001425309172,
0,
1.7336968000248185
],
[
1.7600959664933482,
6.524256828770416,
1.4959871502666433
],
[
0,
0,
6.92134417
]
] |
[
3,
3,
23,
23,
23,
23,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.176241
| 2.028
| 0.046353
| 5
| 5
|
[
"Li",
"Ni",
"O",
"V"
] |
mp-1025497
|
mp-1025497
|
AlV2C
|
# generated using pymatgen
data_AlV2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90959013
_cell_length_b 2.90959013
_cell_length_c 13.09717200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000286
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlV2C
_chemical_formula_sum 'Al2 V4 C2'
_cell_volume 96.02222798
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.33333300 0.66666700 0.75000000 1
Al Al1 1 0.66666700 0.33333300 0.25000000 1
V V2 1 0.33333300 0.66666700 0.41442900 1
V V3 1 0.66666700 0.33333300 0.58557100 1
V V4 1 0.66666700 0.33333300 0.91442900 1
V V5 1 0.33333300 0.66666700 0.08557100 1
C C6 1 0.00000000 0.00000000 0.50000000 1
C C7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_AlV2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90959013
_cell_length_b 2.90959013
_cell_length_c 13.09717200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlV2C
_chemical_formula_sum 'Al2 V4 C2'
_cell_volume 96.02223102
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.33333333 0.66666667 0.75000000 1.0
Al Al1 1 0.66666667 0.33333333 0.25000000 1.0
V V2 1 0.33333333 0.66666667 0.41442900 1.0
V V3 1 0.66666667 0.33333333 0.58557100 1.0
V V4 1 0.66666667 0.33333333 0.91442900 1.0
V V5 1 0.33333333 0.66666667 0.08557100 1.0
C C6 1 0.00000000 0.00000000 0.50000000 1.0
C C7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.4547950021108318,
0.8399263344965149,
3.2742930000000023
],
[
9.184941699230055e-16,
1.6798526689930298,
9.822879
],
[
1.4547950021108318,
0.8399263344965149,
7.669324105212001
],
[
9.184941699230055e-16,
1.6798526689930298,
5.427847894788003
],
[
9.184941699230055e-16,
1.6798526689930298,
1.1207381052119998
],
[
1.4547950021108318,
0.8399263344965149,
11.976433894788002
],
[
0,
0,
6.548586
],
[
0,
0,
0
]
] |
[
[
2.9095900042216627,
0,
8.24219767256279e-16
],
[
-1.454795002110831,
2.5197790034895453,
1.7816101197676159e-16
],
[
0,
0,
13.097172
]
] |
[
13,
13,
23,
23,
23,
23,
6,
6
] |
[
1,
1,
1
] | -0.515901
| 0
| 0
| 194
| 194
|
[
"Al",
"V",
"C"
] |
mp-1176635
|
mp-1176635
|
LiMnF3
|
# generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06220146
_cell_length_b 5.06220146
_cell_length_c 7.10696800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.18132385
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF3
_chemical_formula_sum 'Li2 Mn2 F6'
_cell_volume 103.98842921
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Mn Mn2 1 0.74534900 0.25465100 0.25000000 1
Mn Mn3 1 0.25465100 0.74534900 0.75000000 1
F F4 1 0.64364800 0.35635200 0.56690100 1
F F5 1 0.91282200 0.08717800 0.75000000 1
F F6 1 0.64364800 0.35635200 0.93309900 1
F F7 1 0.35635200 0.64364800 0.43309900 1
F F8 1 0.35635200 0.64364800 0.06690100 1
F F9 1 0.08717800 0.91282200 0.25000000 1
|
# generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02918400
_cell_length_b 9.66062000
_cell_length_c 7.10696800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF3
_chemical_formula_sum 'Li4 Mn4 F12'
_cell_volume 207.97685841
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 0.00000000 0.00000000 0.00000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn4 1 0.00000000 0.25465100 0.75000000 1.0
Mn Mn5 1 0.50000000 0.24534900 0.25000000 1.0
Mn Mn6 1 0.50000000 0.75465100 0.75000000 1.0
Mn Mn7 1 0.00000000 0.74534900 0.25000000 1.0
F F8 1 0.00000000 0.35635200 0.06690100 1.0
F F9 1 0.00000000 0.08717800 0.25000000 1.0
F F10 1 0.00000000 0.35635200 0.43309900 1.0
F F11 1 0.50000000 0.14364800 0.93309900 1.0
F F12 1 0.50000000 0.14364800 0.56690100 1.0
F F13 1 0.50000000 0.41282200 0.75000000 1.0
F F14 1 0.50000000 0.85635200 0.06690100 1.0
F F15 1 0.50000000 0.58717800 0.25000000 1.0
F F16 1 0.50000000 0.85635200 0.43309900 1.0
F F17 1 0.00000000 0.64364800 0.93309900 1.0
F F18 1 0.00000000 0.64364800 0.56690100 1.0
F F19 1 0.00000000 0.91282200 0.75000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.553484
],
[
-8.396171462815237e-16,
2.4600865435800046,
5.330226000000001
],
[
1.5145919999408333,
2.3702234563414657,
1.776742
],
[
-8.823845128060641e-16,
3.442581258184031,
3.0780207338320005
],
[
-6.150007603156836e-16,
0.8421935303463081,
1.7767419999999994
],
[
-8.823845128060641e-16,
3.442581258184031,
0.47546326616800044
],
[
1.5145919999408337,
1.3877287417374387,
4.028947266168
],
[
1.5145919999408337,
1.3877287417374387,
6.631504733832001
],
[
1.514591999940834,
3.988116469575162,
5.3302260000000015
]
] |
[
[
3.029183999881668,
0,
8.580979889731241e-16
],
[
-1.5145919999408346,
4.83030999992147,
3.099704407314029e-16
],
[
0,
0,
7.106968
]
] |
[
3,
3,
25,
25,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.980362
| 4.49
| 0.06701
| 63
| 63
|
[
"F",
"Li",
"Mn"
] |
mp-754099
|
mp-754099
|
Li2TiFe2O5
|
# generated using pymatgen
data_Li2TiFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21465900
_cell_length_b 6.11626479
_cell_length_c 7.99843763
_cell_angle_alpha 103.59405761
_cell_angle_beta 105.26008491
_cell_angle_gamma 90.11251639
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiFe2O5
_chemical_formula_sum 'Li4 Ti2 Fe4 O10'
_cell_volume 192.89277831
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19179100 0.10835100 0.39103500 1
Li Li1 1 0.00000000 0.50000000 0.00000000 1
Li Li2 1 0.80820900 0.89164900 0.60896500 1
Li Li3 1 0.00000000 0.00000000 0.00000000 1
Ti Ti4 1 0.43731400 0.18671900 0.79808300 1
Ti Ti5 1 0.56268600 0.81328100 0.20191700 1
Fe Fe6 1 0.79533800 0.38135000 0.59463000 1
Fe Fe7 1 0.60046100 0.30518500 0.19883100 1
Fe Fe8 1 0.20466200 0.61865000 0.40537000 1
Fe Fe9 1 0.39953900 0.69481500 0.80116900 1
O O10 1 0.88295500 0.19053000 0.80835400 1
O O11 1 0.69359900 0.08228500 0.38430400 1
O O12 1 0.11022300 0.32108500 0.21912700 1
O O13 1 0.30501100 0.36159400 0.61903000 1
O O14 1 0.88977700 0.67891500 0.78087300 1
O O15 1 0.50000000 0.50000000 0.00000000 1
O O16 1 0.69498900 0.63840600 0.38097000 1
O O17 1 0.11704500 0.80947000 0.19164600 1
O O18 1 0.30640100 0.91771500 0.61569600 1
O O19 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li2TiFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21465900
_cell_length_b 6.11626479
_cell_length_c 7.99843763
_cell_angle_alpha 103.59405761
_cell_angle_beta 105.26008491
_cell_angle_gamma 90.11251639
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiFe2O5
_chemical_formula_sum 'Li4 Ti2 Fe4 O10'
_cell_volume 192.89277823
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19179100 0.10835100 0.39103500 1.0
Li Li1 1 0.00000000 0.50000000 0.00000000 1.0
Li Li2 1 0.80820900 0.89164900 0.60896500 1.0
Li Li3 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti4 1 0.43731400 0.18671900 0.79808300 1.0
Ti Ti5 1 0.56268600 0.81328100 0.20191700 1.0
Fe Fe6 1 0.79533800 0.38135000 0.59463000 1.0
Fe Fe7 1 0.60046100 0.30518500 0.19883100 1.0
Fe Fe8 1 0.20466200 0.61865000 0.40537000 1.0
Fe Fe9 1 0.39953900 0.69481500 0.80116900 1.0
O O10 1 0.88295500 0.19053000 0.80835400 1.0
O O11 1 0.69359900 0.08228500 0.38430400 1.0
O O12 1 0.11022300 0.32108500 0.21912700 1.0
O O13 1 0.30501100 0.36159400 0.61903000 1.0
O O14 1 0.88977700 0.67891500 0.78087300 1.0
O O15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.69498900 0.63840600 0.38097000 1.0
O O17 1 0.11704500 0.80947000 0.19164600 1.0
O O18 1 0.30640100 0.91771500 0.61569600 1.0
O O19 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0.7359884350644623,
0.6426441317523595,
2.759152133959924
],
[
-0.2023248600004083,
2.965566223442144,
-0.7187874308537624
],
[
2.925416231617468,
5.288488315131929,
2.692408055763931
],
[
0,
0,
0
],
[
1.7025867169889464,
1.1074551193497872,
5.629881010615965
],
[
1.9588179496929845,
4.823677327534501,
-0.1783208208921101
],
[
3.0795743930731714,
2.2618373586193234,
3.325621300181126
],
[
2.31801405828346,
1.8100926558023813,
0.4855181326104268
],
[
0.5818302736087593,
3.6692950882649646,
2.125938889542729
],
[
1.3433906083984708,
4.121039791081906,
4.9660420571134285
],
[
3.5130451398417097,
1.1300586651048634,
5.212203655299829
],
[
2.7869146543384997,
0.4880432333918736,
2.1861295682712996
],
[
0.31824575731687027,
1.9043976617078415,
1.1688192599600802
],
[
1.093872403682516,
2.144661905998677,
4.093104912762835
],
[
3.3431589093650604,
4.026734785176447,
4.282740929763775
],
[
1.8307023333409653,
2.965566223442144,
-1.2734387201380724
],
[
2.567532262999414,
3.7864705408856105,
1.358455276961019
],
[
0.14835952684022113,
4.801073781779425,
0.23935653442402574
],
[
0.8744900123434312,
5.443089213492414,
3.2654306214525555
],
[
2.0330271933413737,
0,
-0.5546512892843101
]
] |
[
[
4.066054386682747,
0,
-1.1093025785686201
],
[
-0.4046497200008166,
5.931132446884288,
-1.4375748617075248
],
[
0,
0,
7.99843763
]
] |
[
3,
3,
3,
3,
22,
22,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.309074
| 1.237
| 0.072709
| 2
| 2
|
[
"Fe",
"Li",
"O",
"Ti"
] |
mp-1219239
|
mp-1219239
|
Sm2Fe15Si2
|
# generated using pymatgen
data_Sm2Fe15Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42615897
_cell_length_b 6.39439002
_cell_length_c 6.39439019
_cell_angle_alpha 82.70331266
_cell_angle_beta 82.73925034
_cell_angle_gamma 82.73925763
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Fe15Si2
_chemical_formula_sum 'Sm2 Fe15 Si2'
_cell_volume 256.90595778
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.66217500 0.66104300 0.66104300 1
Sm Sm1 1 0.34261800 0.34313000 0.34313000 1
Fe Fe2 1 0.00236700 0.49597400 0.00219500 1
Fe Fe3 1 0.49665200 0.00187600 0.00187600 1
Fe Fe4 1 0.00236700 0.00219500 0.49597400 1
Fe Fe5 1 0.90374900 0.90399800 0.90399800 1
Fe Fe6 1 0.09642300 0.09313400 0.09313400 1
Fe Fe7 1 0.70476600 0.00005200 0.29521800 1
Fe Fe8 1 0.00066500 0.29369500 0.70415600 1
Fe Fe9 1 0.29342100 0.70346200 0.99832300 1
Fe Fe10 1 0.00066500 0.70415600 0.29369500 1
Fe Fe11 1 0.70476600 0.29521800 0.00005200 1
Fe Fe12 1 0.29342100 0.99832300 0.70346200 1
Fe Fe13 1 0.84298300 0.34084500 0.34084500 1
Fe Fe14 1 0.65912700 0.66110900 0.15874400 1
Fe Fe15 1 0.65912700 0.15874400 0.66110900 1
Fe Fe16 1 0.15583900 0.65907500 0.65907500 1
Si Si17 1 0.33943500 0.33847400 0.84549700 1
Si Si18 1 0.33943500 0.84549700 0.33847400 1
|
# generated using pymatgen
data_Sm2Fe15Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.60013815
_cell_length_b 8.44927493
_cell_length_c 6.42615897
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.69266732
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Fe15Si2
_chemical_formula_sum 'Sm4 Fe30 Si4'
_cell_volume 513.81191513
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.16104300 0.50000000 0.33782500 1.0
Sm Sm1 1 0.84313000 0.50000000 0.65738200 1.0
Sm Sm2 1 0.66104300 0.00000000 0.33782500 1.0
Sm Sm3 1 0.34313000 0.00000000 0.65738200 1.0
Fe Fe4 1 0.74908450 0.25311050 0.99763300 1.0
Fe Fe5 1 0.50187600 0.50000000 0.50334800 1.0
Fe Fe6 1 0.74908450 0.74688950 0.99763300 1.0
Fe Fe7 1 0.40399800 0.50000000 0.09625100 1.0
Fe Fe8 1 0.59313400 0.50000000 0.90357700 1.0
Fe Fe9 1 0.64763500 0.64758300 0.29523400 1.0
Fe Fe10 1 0.99892550 0.70523050 0.99933500 1.0
Fe Fe11 1 0.35089250 0.64743050 0.70657900 1.0
Fe Fe12 1 0.99892550 0.29476950 0.99933500 1.0
Fe Fe13 1 0.64763500 0.35241700 0.29523400 1.0
Fe Fe14 1 0.35089250 0.35256950 0.70657900 1.0
Fe Fe15 1 0.84084500 0.50000000 0.15701700 1.0
Fe Fe16 1 0.90992650 0.24881750 0.34087300 1.0
Fe Fe17 1 0.90992650 0.75118250 0.34087300 1.0
Fe Fe18 1 0.15907500 0.50000000 0.84416100 1.0
Fe Fe19 1 0.24908450 0.75311050 0.99763300 1.0
Fe Fe20 1 0.00187600 0.00000000 0.50334800 1.0
Fe Fe21 1 0.24908450 0.24688950 0.99763300 1.0
Fe Fe22 1 0.90399800 0.00000000 0.09625100 1.0
Fe Fe23 1 0.09313400 0.00000000 0.90357700 1.0
Fe Fe24 1 0.14763500 0.14758300 0.29523400 1.0
Fe Fe25 1 0.49892550 0.20523050 0.99933500 1.0
Fe Fe26 1 0.85089250 0.14743050 0.70657900 1.0
Fe Fe27 1 0.49892550 0.79476950 0.99933500 1.0
Fe Fe28 1 0.14763500 0.85241700 0.29523400 1.0
Fe Fe29 1 0.85089250 0.85256950 0.70657900 1.0
Fe Fe30 1 0.34084500 0.00000000 0.15701700 1.0
Fe Fe31 1 0.40992650 0.74881750 0.34087300 1.0
Fe Fe32 1 0.40992650 0.25118250 0.34087300 1.0
Fe Fe33 1 0.65907500 0.00000000 0.84416100 1.0
Si Si34 1 0.09198550 0.75351150 0.66056500 1.0
Si Si35 1 0.09198550 0.24648850 0.66056500 1.0
Si Si36 1 0.59198550 0.25351150 0.66056500 1.0
Si Si37 1 0.59198550 0.74648850 0.66056500 1.0
|
[
[
4.666203180269303,
4.166293167867991,
5.32369239409412
],
[
2.4221030965395687,
2.1626129838611767,
2.756322270867213
],
[
3.1475912261969334,
0.01383421880795986,
0.41780834476982065
],
[
0.013242402031615507,
0.011823687691905551,
3.1945969028018206
],
[
0.36890886851941446,
3.1259284004825094,
0.4178087538896985
],
[
6.381186008409573,
5.6975426578396995,
7.268775978468983
],
[
0.6574189076825582,
0.5869868494125458,
0.7701629654052901
],
[
0.2116275662046965,
1.8606425549195023,
4.767562439034199
],
[
2.3669299834467576,
4.438017393593538,
0.8106919665599153
],
[
5.176674732548135,
6.292035910259207,
3.2608763846747673
],
[
4.676750245577534,
1.8510436869265536,
0.8106916264730462
],
[
1.8726389838353419,
0.00032773547973265747,
4.767562194474836
],
[
6.83596979910048,
4.433643385460179,
3.260876140368111
],
[
2.4059736249818706,
2.1482115305690637,
5.968054034964679
],
[
4.307109074015176,
1.0005007883602677,
4.898223079956149
],
[
1.4801100266383806,
4.166709139823037,
4.898223496189945
],
[
4.652311364065561,
4.153889640481173,
2.0667158672836057
],
[
2.75213097424722,
5.328833940534706,
3.1380957129122757
],
[
5.605342360387029,
2.133268053214315,
3.1380952928191004
]
] |
[
[
6.343115140805841,
0,
0.8081547118932864
],
[
0.7157345562173533,
6.302605379480595,
0.8081555404418431
],
[
0,
0,
6.42615897
]
] |
[
62,
62,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14
] |
[
1,
1,
1
] | -0.144325
| 0
| 0.036624
| 8
| 8
|
[
"Fe",
"Si",
"Sm"
] |
mp-1187813
|
mp-1187813
|
YbCrTeO6
|
# generated using pymatgen
data_YbCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11201719
_cell_length_b 5.11201719
_cell_length_c 10.03486312
_cell_angle_alpha 89.65586386
_cell_angle_beta 89.65586386
_cell_angle_gamma 119.06822369
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCrTeO6
_chemical_formula_sum 'Yb2 Cr2 Te2 O12'
_cell_volume 229.19112598
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Yb Yb1 1 0.00000000 0.00000000 0.50000000 1
Cr Cr2 1 0.67327300 0.32672700 0.25000000 1
Cr Cr3 1 0.32672700 0.67327300 0.75000000 1
Te Te4 1 0.33222600 0.66777400 0.25000000 1
Te Te5 1 0.66777400 0.33222600 0.75000000 1
O O6 1 0.36614600 0.99772400 0.14153500 1
O O7 1 0.99373300 0.37044400 0.14218600 1
O O8 1 0.63111400 0.63333200 0.14385200 1
O O9 1 0.36666800 0.36888600 0.35614800 1
O O10 1 0.62955600 0.00626700 0.35781400 1
O O11 1 0.00227600 0.63385400 0.35846500 1
O O12 1 0.99772400 0.36614600 0.64153500 1
O O13 1 0.37044400 0.99373300 0.64218600 1
O O14 1 0.63333200 0.63111400 0.64385200 1
O O15 1 0.36888600 0.36666800 0.85614800 1
O O16 1 0.00626700 0.62955600 0.85781400 1
O O17 1 0.63385400 0.00227600 0.85846500 1
|
# generated using pymatgen
data_YbCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18384400
_cell_length_b 8.81241399
_cell_length_c 10.03486312
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.67874744
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCrTeO6
_chemical_formula_sum 'Yb4 Cr4 Te4 O24'
_cell_volume 458.38225137
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.00000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.50000000 0.00000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr4 1 0.50000000 0.82672700 0.25000000 1.0
Cr Cr5 1 0.50000000 0.17327300 0.75000000 1.0
Cr Cr6 1 0.00000000 0.32672700 0.25000000 1.0
Cr Cr7 1 0.00000000 0.67327300 0.75000000 1.0
Te Te8 1 0.50000000 0.16777400 0.25000000 1.0
Te Te9 1 0.50000000 0.83222600 0.75000000 1.0
Te Te10 1 0.00000000 0.66777400 0.25000000 1.0
Te Te11 1 0.00000000 0.33222600 0.75000000 1.0
O O12 1 0.31806500 0.31578900 0.14153500 1.0
O O13 1 0.31791150 0.68835550 0.14218600 1.0
O O14 1 0.36777700 0.00110900 0.14385200 1.0
O O15 1 0.63222300 0.00110900 0.35614800 1.0
O O16 1 0.68208850 0.68835550 0.35781400 1.0
O O17 1 0.68193500 0.31578900 0.35846500 1.0
O O18 1 0.31806500 0.68421100 0.64153500 1.0
O O19 1 0.31791150 0.31164450 0.64218600 1.0
O O20 1 0.36777700 0.99889100 0.64385200 1.0
O O21 1 0.63222300 0.99889100 0.85614800 1.0
O O22 1 0.68208850 0.31164450 0.85781400 1.0
O O23 1 0.68193500 0.68421100 0.85846500 1.0
O O24 1 0.81806500 0.81578900 0.14153500 1.0
O O25 1 0.81791150 0.18835550 0.14218600 1.0
O O26 1 0.86777700 0.50110900 0.14385200 1.0
O O27 1 0.13222300 0.50110900 0.35614800 1.0
O O28 1 0.18208850 0.18835550 0.35781400 1.0
O O29 1 0.18193500 0.81578900 0.35846500 1.0
O O30 1 0.81806500 0.18421100 0.64153500 1.0
O O31 1 0.81791150 0.81164450 0.64218600 1.0
O O32 1 0.86777700 0.49889100 0.64385200 1.0
O O33 1 0.13222300 0.49889100 0.85614800 1.0
O O34 1 0.18208850 0.81164450 0.85781400 1.0
O O35 1 0.18193500 0.18421100 0.85846500 1.0
|
[
[
0,
0,
0
],
[
0,
0,
5.01743156
],
[
2.6301617790843954,
1.4597782821039602,
2.5394199488019944
],
[
-0.0021432044363552225,
3.0081055539547683,
7.556851508801994
],
[
0.039626272355703235,
2.983536660740281,
2.5394199488019944
],
[
2.588392302292337,
1.4843471753184472,
7.556851508801994
],
[
-0.6065421508764527,
4.457714932447859,
1.462160846393176
],
[
4.159740321953271,
1.6551007597649396,
1.4687029684641182
],
[
1.6530700103125442,
2.829653805658747,
1.4823588929632465
],
[
0.9581010103211687,
1.6481397967483602,
3.5964810046407423
],
[
3.2026764014936724,
0.028000228000580052,
3.6101369291398706
],
[
-1.5627992696336352,
2.8319860410211692,
3.6166790512108125
],
[
4.190817844281675,
1.6358977950375593,
6.479592406393176
],
[
-0.5746578268456325,
4.439883608058149,
6.4861345284641185
],
[
1.6699175643268716,
2.8197440393103683,
6.499790452963246
],
[
0.9749485643354958,
1.638230030399982,
8.613912564640742
],
[
-1.5317217473052318,
2.812783076293789,
8.62756848913987
],
[
3.234560725524493,
0.010168903610869666,
8.634110611210813
]
] |
[
[
5.111924980364411,
0,
0.0307041688019942
],
[
-2.483906405716371,
4.4678838360587285,
0.0307041688019942
],
[
0,
0,
10.03486312
]
] |
[
70,
70,
24,
24,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.285969
| 0
| 0
| 15
| 15
|
[
"Cr",
"O",
"Te",
"Yb"
] |
mp-1218744
|
mp-1218744
|
Sr2NbFeO6
|
# generated using pymatgen
data_Sr2NbFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04567300
_cell_length_b 5.69721400
_cell_length_c 5.69721400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NbFeO6
_chemical_formula_sum 'Sr2 Nb1 Fe1 O6'
_cell_volume 131.31545498
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.00000000 1
Sr Sr1 1 0.50000000 0.00000000 0.50000000 1
Nb Nb2 1 0.00000000 0.50000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.50000000 0.00000000 0.00000000 1
O O5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.00000000 0.74619200 0.74619200 1
O O7 1 0.00000000 0.25380800 0.25380800 1
O O8 1 0.00000000 0.25380800 0.74619200 1
O O9 1 0.00000000 0.74619200 0.25380800 1
|
# generated using pymatgen
data_Sr2NbFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69721400
_cell_length_b 5.69721400
_cell_length_c 4.04567300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NbFeO6
_chemical_formula_sum 'Sr2 Nb1 Fe1 O6'
_cell_volume 131.31545498
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb2 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.00000000 0.00000000 0.50000000 1.0
O O5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.74619200 0.74619200 0.00000000 1.0
O O7 1 0.25380800 0.25380800 0.00000000 1.0
O O8 1 0.74619200 0.25380800 0.00000000 1.0
O O9 1 0.25380800 0.74619200 0.00000000 1.0
|
[
[
2.0228365,
2.848607,
2.9828988447510895e-16
],
[
2.0228365,
0,
2.848607
],
[
-1.7442687222893721e-16,
2.848607,
2.848607
],
[
0,
0,
0
],
[
2.0228365,
0,
1.2386301224617173e-16
],
[
2.0228365,
2.848607,
2.8486070000000003
],
[
-2.6031187328451023e-16,
4.2512155090879995,
4.2512155090879995
],
[
-8.854187117336419e-17,
1.4459984909119998,
1.4459984909119998
],
[
-8.854187117336419e-17,
1.4459984909119998,
4.2512155090879995
],
[
-2.6031187328451023e-16,
4.2512155090879995,
1.445998490912
]
] |
[
[
4.045673,
0,
2.4772602449234346e-16
],
[
-3.4885374445787443e-16,
5.697214,
3.4885374445787443e-16
],
[
0,
0,
5.697214
]
] |
[
38,
38,
41,
26,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.895856
| 1.1662
| 0.02869
| 123
| 123
|
[
"Fe",
"Nb",
"O",
"Sr"
] |
mp-1102673
|
mp-1102673
|
KTeO4
|
# generated using pymatgen
data_KTeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08464665
_cell_length_b 7.08464665
_cell_length_c 5.17587072
_cell_angle_alpha 69.64579416
_cell_angle_beta 69.64579416
_cell_angle_gamma 109.00983914
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTeO4
_chemical_formula_sum 'K2 Te2 O8'
_cell_volume 196.67271293
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66168100 0.33831900 0.25000000 1
K K1 1 0.33831900 0.66168100 0.75000000 1
Te Te2 1 0.92374700 0.07625300 0.75000000 1
Te Te3 1 0.07625300 0.92374700 0.25000000 1
O O4 1 0.78739500 0.88759800 0.22231000 1
O O5 1 0.11240200 0.21260500 0.27769000 1
O O6 1 0.21260500 0.11240200 0.77769000 1
O O7 1 0.88759800 0.78739500 0.72231000 1
O O8 1 0.62743300 0.00064800 0.78413000 1
O O9 1 0.99935200 0.37256700 0.71587000 1
O O10 1 0.37256700 0.99935200 0.21587000 1
O O11 1 0.00064800 0.62743300 0.28413000 1
|
# generated using pymatgen
data_KTeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22716001
_cell_length_b 11.53614801
_cell_length_c 5.17587072
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.80122068
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTeO4
_chemical_formula_sum 'K4 Te4 O16'
_cell_volume 393.34542652
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33831900 0.75000000 1.0
K K1 1 0.50000000 0.16168100 0.25000000 1.0
K K2 1 0.50000000 0.83831900 0.75000000 1.0
K K3 1 0.00000000 0.66168100 0.25000000 1.0
Te Te4 1 0.00000000 0.07625300 0.25000000 1.0
Te Te5 1 0.50000000 0.42374700 0.75000000 1.0
Te Te6 1 0.50000000 0.57625300 0.25000000 1.0
Te Te7 1 0.00000000 0.92374700 0.75000000 1.0
O O8 1 0.83749650 0.05010150 0.77769000 1.0
O O9 1 0.16250350 0.05010150 0.72231000 1.0
O O10 1 0.66250350 0.44989850 0.22231000 1.0
O O11 1 0.33749650 0.44989850 0.27769000 1.0
O O12 1 0.81404050 0.18660750 0.21587000 1.0
O O13 1 0.18595950 0.18660750 0.28413000 1.0
O O14 1 0.68595950 0.31339250 0.78413000 1.0
O O15 1 0.31404050 0.31339250 0.71587000 1.0
O O16 1 0.33749650 0.55010150 0.77769000 1.0
O O17 1 0.66250350 0.55010150 0.72231000 1.0
O O18 1 0.16250350 0.94989850 0.22231000 1.0
O O19 1 0.83749650 0.94989850 0.27769000 1.0
O O20 1 0.31404050 0.68660750 0.21587000 1.0
O O21 1 0.68595950 0.68660750 0.28413000 1.0
O O22 1 0.18595950 0.81339250 0.78413000 1.0
O O23 1 0.81404050 0.81339250 0.71587000 1.0
|
[
[
-0.03432233760474374,
1.9353952846033395,
3.6276759333919606
],
[
3.518756776448027,
3.7852272184288283,
-1.3199903017338936
],
[
1.478871291784881,
0.43621462772371133,
0.2661220452795873
],
[
2.0055631470584023,
5.284407875308457,
2.0415635863784796
],
[
4.514697331068259,
1.2162329472571536,
-1.7057672694328243
],
[
1.7452333168899672,
5.077613092446346,
-3.030196813677495
],
[
-1.030262892224975,
4.504389555775013,
4.013452901090892
],
[
1.7392011219533159,
0.6430094105858217,
5.337882445335562
],
[
2.3457356593830916,
2.131315164087185,
0.47573065240326723
],
[
1.381052964749332,
0.0037069633819647413,
2.1294857037083776
],
[
1.1386987794601924,
3.5893073389449826,
1.8319549792547989
],
[
2.103381474093951,
5.716915539650204,
0.17819992794969003
]
] |
[
[
4.852690850079058,
0,
-1.8002858727747404
],
[
-1.3682564112357738,
5.720622503032168,
-2.9766751455671923
],
[
0,
0,
7.08464665
]
] |
[
19,
19,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.458149
| 0.4813
| 0.048397
| 15
| 15
|
[
"K",
"O",
"Te"
] |
mp-1183859
|
mp-1183859
|
CeHoMg2
|
# generated using pymatgen
data_CeHoMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39775335
_cell_length_b 5.39775335
_cell_length_c 5.39775335
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeHoMg2
_chemical_formula_sum 'Ce1 Ho1 Mg2'
_cell_volume 111.20494767
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.50000000 0.50000000 1
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1
Mg Mg2 1 0.75000000 0.75000000 0.75000000 1
Mg Mg3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_CeHoMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63357599
_cell_length_b 7.63357599
_cell_length_c 7.63357599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeHoMg2
_chemical_formula_sum 'Ce4 Ho4 Mg8'
_cell_volume 444.81978960
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.00000000 0.00000000 1.0
Ho Ho4 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho6 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho7 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg13 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
3.116394349641704,
2.2036235774830892,
5.39775335
],
[
0,
0,
0
],
[
1.5581971748208518,
1.1018117887415437,
2.698876675
],
[
4.674591524462556,
3.305435366224634,
8.096630025
]
] |
[
[
4.674591524462556,
0,
2.6988766750000006
],
[
1.558197174820852,
4.4072471549661785,
2.698876675
],
[
0,
0,
5.3977533499999995
]
] |
[
58,
67,
12,
12
] |
[
1,
1,
1
] | -0.009644
| 0
| 0.041312
| 225
| 225
|
[
"Ce",
"Ho",
"Mg"
] |
mp-10173
|
mp-10173
|
Li
|
# generated using pymatgen
data_Li
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07753879
_cell_length_b 3.07753879
_cell_length_c 4.92294700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001696
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li
_chemical_formula_sum Li2
_cell_volume 40.37967215
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333300 0.66666700 0.25000000 1
Li Li1 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Li
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07753879
_cell_length_b 3.07753879
_cell_length_c 4.92294700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li
_chemical_formula_sum Li2
_cell_volume 40.37967908
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.25000000 1.0
Li Li1 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
1.538769000535972,
0.8884090003386321,
3.6922102500000005
],
[
6.26256898151806e-16,
1.776818000677265,
1.2307367500000004
]
] |
[
[
3.0775380010719426,
0,
8.71795562703145e-16
],
[
-1.5387690005359709,
2.665227001015897,
1.884449014212659e-16
],
[
0,
0,
4.922947
]
] |
[
3,
3
] |
[
1,
1,
1
] | 0.002524
| 0
| 0.002524
| 194
| 194
|
[
"Li"
] |
mp-1218839
|
mp-1218839
|
Sr2EuTa(CuO4)2
|
# generated using pymatgen
data_Sr2EuTa(CuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93116348
_cell_length_b 3.93116348
_cell_length_c 11.79691300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.19076256
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2EuTa(CuO4)2
_chemical_formula_sum 'Sr2 Eu1 Ta1 Cu2 O8'
_cell_volume 182.30902893
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49948900 0.49948900 0.79896600 1
Sr Sr1 1 0.49948900 0.49948900 0.20103400 1
Eu Eu2 1 0.50034100 0.50034100 0.50000000 1
Ta Ta3 1 0.01893700 0.01893700 0.00000000 1
Cu Cu4 1 0.00047500 0.00047500 0.64397000 1
Cu Cu5 1 0.00047500 0.00047500 0.35603000 1
O O6 1 0.01496400 0.01496400 0.83210000 1
O O7 1 0.01496400 0.01496400 0.16790000 1
O O8 1 0.00024300 0.50099500 0.63205300 1
O O9 1 0.50099500 0.00024300 0.63205300 1
O O10 1 0.00024300 0.50099500 0.36794700 1
O O11 1 0.50099500 0.00024300 0.36794700 1
O O12 1 0.52556200 0.05082600 0.00000000 1
O O13 1 0.05082600 0.52556200 0.00000000 1
|
# generated using pymatgen
data_Sr2EuTa(CuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55024201
_cell_length_b 5.56875201
_cell_length_c 11.79691300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2EuTa(CuO4)2
_chemical_formula_sum 'Sr4 Eu2 Ta2 Cu4 O16'
_cell_volume 364.61805862
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49948900 0.00000000 0.79896600 1.0
Sr Sr1 1 0.49948900 0.00000000 0.20103400 1.0
Sr Sr2 1 0.99948900 0.50000000 0.79896600 1.0
Sr Sr3 1 0.99948900 0.50000000 0.20103400 1.0
Eu Eu4 1 0.50034100 0.00000000 0.50000000 1.0
Eu Eu5 1 0.00034100 0.50000000 0.50000000 1.0
Ta Ta6 1 0.01893700 0.00000000 0.00000000 1.0
Ta Ta7 1 0.51893700 0.50000000 0.00000000 1.0
Cu Cu8 1 0.00047500 0.00000000 0.64397000 1.0
Cu Cu9 1 0.00047500 0.00000000 0.35603000 1.0
Cu Cu10 1 0.50047500 0.50000000 0.64397000 1.0
Cu Cu11 1 0.50047500 0.50000000 0.35603000 1.0
O O12 1 0.01496400 0.00000000 0.83210000 1.0
O O13 1 0.01496400 0.00000000 0.16790000 1.0
O O14 1 0.25061900 0.74962400 0.63205300 1.0
O O15 1 0.25061900 0.25037600 0.63205300 1.0
O O16 1 0.25061900 0.74962400 0.36794700 1.0
O O17 1 0.25061900 0.25037600 0.36794700 1.0
O O18 1 0.28819400 0.23736800 0.00000000 1.0
O O19 1 0.28819400 0.76263200 0.00000000 1.0
O O20 1 0.51496400 0.50000000 0.83210000 1.0
O O21 1 0.51496400 0.50000000 0.16790000 1.0
O O22 1 0.75061900 0.24962400 0.63205300 1.0
O O23 1 0.75061900 0.75037600 0.63205300 1.0
O O24 1 0.75061900 0.24962400 0.36794700 1.0
O O25 1 0.75061900 0.75037600 0.36794700 1.0
O O26 1 0.78819400 0.73736800 0.00000000 1.0
O O27 1 0.78819400 0.26263200 0.00000000 1.0
|
[
[
1.9741281403814877,
1.9635620322355325,
9.425332391958
],
[
1.9741281403814877,
1.9635620322355325,
2.371580608042
],
[
1.970789940522522,
1.9669113649565024,
5.8984565
],
[
3.856966894637048,
0.07444403020776089,
11.796913
],
[
3.9293023943978773,
0.0018672923033577872,
7.596858064610001
],
[
3.9293023943978773,
0.0018672923033577872,
4.200054935390001
],
[
3.872533406420699,
0.05882560426830722,
9.816211307300001
],
[
3.872533406420699,
0.05882560426830722,
1.9807016927
],
[
1.9616734128497435,
0.0009552674309809308,
7.456274252389
],
[
3.93676549444098,
1.9694823316225991,
7.456274252389
],
[
1.9616734128497435,
0.0009552674309809308,
4.340638747611
],
[
3.93676549444098,
1.9694823316225991,
4.340638747611001
],
[
3.738236998003501,
2.066058689552264,
11.796913
],
[
1.865758576656612,
0.19980420760097453,
1.264385763689577e-16
]
] |
[
[
3.93116348,
0,
2.407143386353485e-16
],
[
0.013088528162197969,
3.931141691279552,
2.407143386353485e-16
],
[
0,
0,
11.796913
]
] |
[
38,
38,
63,
73,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.653425
| 0
| 0.030037
| 38
| 38
|
[
"Cu",
"Eu",
"O",
"Sr",
"Ta"
] |
mp-19870
|
mp-19870
|
GaFe3
|
# generated using pymatgen
data_GaFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66050400
_cell_length_b 3.66050400
_cell_length_c 3.66050400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaFe3
_chemical_formula_sum 'Ga1 Fe3'
_cell_volume 49.04815294
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.00000000 0.50000000 0.50000000 1
Fe Fe2 1 0.50000000 0.50000000 0.00000000 1
Fe Fe3 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_GaFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66050400
_cell_length_b 3.66050400
_cell_length_c 3.66050400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaFe3
_chemical_formula_sum 'Ga1 Fe3'
_cell_volume 49.04815294
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe3 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.1207061267165207e-16,
1.830252,
1.8302520000000002
],
[
1.8302519999999998,
1.830252,
2.2414122534330414e-16
],
[
1.830252,
0,
1.8302520000000002
]
] |
[
[
3.660504,
0,
2.2414122534330414e-16
],
[
-2.2414122534330414e-16,
3.660504,
2.2414122534330414e-16
],
[
0,
0,
3.660504
]
] |
[
31,
26,
26,
26
] |
[
1,
1,
1
] | -0.135327
| 0
| 0
| 221
| 221
|
[
"Ga",
"Fe"
] |
mp-1227566
|
mp-1227566
|
Bi3PbWClO8
|
# generated using pymatgen
data_Bi3PbWClO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89425300
_cell_length_b 3.89425300
_cell_length_c 14.91433600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi3PbWClO8
_chemical_formula_sum 'Bi3 Pb1 W1 Cl1 O8'
_cell_volume 226.17898418
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.19075100 1
Bi Bi1 1 0.00000000 0.00000000 0.36218200 1
Bi Bi2 1 0.00000000 0.00000000 0.63478800 1
Pb Pb3 1 0.50000000 0.50000000 0.80710700 1
W W4 1 0.00000000 0.00000000 0.00558600 1
Cl Cl5 1 0.50000000 0.50000000 0.48627300 1
O O6 1 0.00000000 0.00000000 0.14089000 1
O O7 1 0.50000000 0.00000000 0.01269200 1
O O8 1 0.00000000 0.50000000 0.01269200 1
O O9 1 0.00000000 0.00000000 0.88145400 1
O O10 1 0.50000000 0.00000000 0.70672100 1
O O11 1 0.00000000 0.50000000 0.70672100 1
O O12 1 0.50000000 0.00000000 0.28456200 1
O O13 1 0.00000000 0.50000000 0.28456200 1
|
# generated using pymatgen
data_Bi3PbWClO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89425300
_cell_length_b 3.89425300
_cell_length_c 14.91433600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi3PbWClO8
_chemical_formula_sum 'Bi3 Pb1 W1 Cl1 O8'
_cell_volume 226.17898418
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.19075100 1.0
Bi Bi1 1 0.00000000 0.00000000 0.36218200 1.0
Bi Bi2 1 0.00000000 0.00000000 0.63478800 1.0
Pb Pb3 1 0.50000000 0.50000000 0.80710700 1.0
W W4 1 0.00000000 0.00000000 0.00558600 1.0
Cl Cl5 1 0.50000000 0.50000000 0.48627300 1.0
O O6 1 0.00000000 0.00000000 0.14089000 1.0
O O7 1 0.50000000 0.00000000 0.01269200 1.0
O O8 1 0.00000000 0.50000000 0.01269200 1.0
O O9 1 0.00000000 0.00000000 0.88145400 1.0
O O10 1 0.50000000 0.00000000 0.70672100 1.0
O O11 1 0.00000000 0.50000000 0.70672100 1.0
O O12 1 0.50000000 0.00000000 0.28456200 1.0
O O13 1 0.00000000 0.50000000 0.28456200 1.0
|
[
[
1.9471264999999998,
1.9471265,
2.8449245063360005
],
[
0,
0,
5.4017040411520005
],
[
0,
0,
9.467441520768
],
[
1.9471264999999998,
1.9471265,
12.037464985952
],
[
0,
0,
0.083311480896
],
[
1.9471264999999998,
1.9471265,
7.252438909728
],
[
0,
0,
2.10128079904
],
[
1.9471265,
0,
0.18929275251200012
],
[
-1.1922711178799943e-16,
1.9471265,
0.18929275251200012
],
[
0,
0,
13.146301124544
],
[
1.9471265,
0,
10.540274452256002
],
[
-1.1922711178799943e-16,
1.9471265,
10.540274452256002
],
[
1.9471265,
0,
4.244053280832
],
[
-1.1922711178799943e-16,
1.9471265,
4.244053280832
]
] |
[
[
3.894253,
0,
2.3845422357599887e-16
],
[
-2.3845422357599887e-16,
3.894253,
2.3845422357599887e-16
],
[
0,
0,
14.914336
]
] |
[
83,
83,
83,
82,
74,
17,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.808669
| 0.7773
| 0.049072
| 99
| 99
|
[
"Bi",
"Cl",
"O",
"Pb",
"W"
] |
mp-971769
|
mp-971769
|
Tm
|
# generated using pymatgen
data_Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50476566
_cell_length_b 3.50476566
_cell_length_c 11.30122300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999362
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm
_chemical_formula_sum Tm4
_cell_volume 120.21926672
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Tm Tm1 1 0.33333300 0.66666700 0.25000000 1
Tm Tm2 1 0.00000000 0.00000000 0.50000000 1
Tm Tm3 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50476566
_cell_length_b 3.50476566
_cell_length_c 11.30122300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm
_chemical_formula_sum Tm4
_cell_volume 120.21925885
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.33333333 0.66666667 0.25000000 1.0
Tm Tm2 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm3 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
0
],
[
1.7523829989886979,
1.0117386661018857,
8.47591725
],
[
0,
0,
5.6506115
],
[
-7.958362116710231e-16,
2.0234773322037714,
2.8253057500000005
]
] |
[
[
3.5047659979773966,
0,
9.92819404434749e-16
],
[
-1.7523829989887,
3.035215998305657,
2.1460500236402803e-16
],
[
0,
0,
11.301223
]
] |
[
69,
69,
69,
69
] |
[
1,
1,
1
] | 0.010575
| 0
| 0.010575
| 194
| 194
|
[
"Tm"
] |
mp-557929
|
mp-557929
|
Tl(Cu3S2)2
|
# generated using pymatgen
data_Tl(Cu3S2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.37206882
_cell_length_b 12.37206882
_cell_length_c 12.37206882
_cell_angle_alpha 161.74223915
_cell_angle_beta 161.74223915
_cell_angle_gamma 25.93203736
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl(Cu3S2)2
_chemical_formula_sum 'Tl1 Cu6 S4'
_cell_volume 185.81552060
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.87069200 0.37069200 0.50000000 1
Cu Cu3 1 0.12930800 0.62930800 0.50000000 1
Cu Cu4 1 0.62930800 0.12930800 0.50000000 1
Cu Cu5 1 0.37069200 0.87069200 0.50000000 1
Cu Cu6 1 0.25000000 0.75000000 0.50000000 1
S S7 1 0.41903000 0.41903000 0.00000000 1
S S8 1 0.19446700 0.19446700 0.00000000 1
S S9 1 0.80553300 0.80553300 0.00000000 1
S S10 1 0.58097000 0.58097000 0.00000000 1
|
# generated using pymatgen
data_Tl(Cu3S2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92580000
_cell_length_b 3.92580000
_cell_length_c 24.11324400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl(Cu3S2)2
_chemical_formula_sum 'Tl2 Cu12 S8'
_cell_volume 371.63104107
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.62930800 1.0
Cu Cu4 1 0.00000000 0.50000000 0.87069200 1.0
Cu Cu5 1 0.50000000 0.00000000 0.87069200 1.0
Cu Cu6 1 0.00000000 0.50000000 0.62930800 1.0
Cu Cu7 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu9 1 0.00000000 0.50000000 0.12930800 1.0
Cu Cu10 1 0.50000000 0.00000000 0.37069200 1.0
Cu Cu11 1 0.00000000 0.50000000 0.37069200 1.0
Cu Cu12 1 0.50000000 0.00000000 0.12930800 1.0
Cu Cu13 1 0.50000000 0.00000000 0.25000000 1.0
S S14 1 0.00000000 0.00000000 0.58097000 1.0
S S15 1 0.00000000 0.00000000 0.80553300 1.0
S S16 1 0.50000000 0.50000000 0.69446700 1.0
S S17 1 0.50000000 0.50000000 0.91903000 1.0
S S18 1 0.50000000 0.50000000 0.08097000 1.0
S S19 1 0.50000000 0.50000000 0.30553300 1.0
S S20 1 0.00000000 0.00000000 0.19446700 1.0
S S21 1 0.00000000 0.00000000 0.41903000 1.0
|
[
[
0,
0,
0
],
[
2.882035104278077,
0.9686958116624516,
5.5631836214934784
],
[
3.3377667801805275,
1.4363511512671099,
8.399256866828534
],
[
0.4382223152230647,
2.4384320953826966,
2.7271103763327016
],
[
2.426303428375627,
0.5010404720577929,
2.727110376158422
],
[
1.3496856670279656,
3.373742774592013,
8.399256867002814
],
[
0.893953991125515,
2.906087434987354,
5.563183621667759
],
[
1.5822527106469673,
1.6236504238436686,
9.846549663546455
],
[
0.7343052714158503,
0.7535174736262478,
4.569670365894776
],
[
3.041683823987742,
3.121265773023559,
6.556696877266462
],
[
2.1937363847566247,
2.2511328228061376,
1.2798175796147833
]
] |
[
[
3.876075660854358,
0,
-0.6228507885936616
],
[
-0.10008656545076607,
3.8747832466498067,
-0.6228507882451022
],
[
0,
0,
12.37206882
]
] |
[
81,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.35727
| 0
| 0.01637
| 139
| 139
|
[
"Tl",
"Cu",
"S"
] |
mp-188
|
mp-188
|
AlPt3
|
# generated using pymatgen
data_AlPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92280800
_cell_length_b 3.92280800
_cell_length_c 3.92280800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPt3
_chemical_formula_sum 'Al1 Pt3'
_cell_volume 60.36582730
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
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_AlPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92280800
_cell_length_b 3.92280800
_cell_length_c 3.92280800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPt3
_chemical_formula_sum 'Al1 Pt3'
_cell_volume 60.36582730
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1.0
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
],
[
-1.2010135652174076e-16,
1.961404,
1.9614040000000001
],
[
1.9614039999999997,
1.961404,
2.402027130434815e-16
],
[
1.961404,
0,
1.9614040000000001
]
] |
[
[
3.922808,
0,
2.402027130434815e-16
],
[
-2.402027130434815e-16,
3.922808,
2.402027130434815e-16
],
[
0,
0,
3.922808
]
] |
[
13,
78,
78,
78
] |
[
1,
1,
1
] | -0.68062
| 0
| 0.012065
| 221
| 221
|
[
"Al",
"Pt"
] |
mp-1188239
|
mp-1188239
|
Pr2Ni3Ge5
|
# generated using pymatgen
data_Pr2Ni3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93453700
_cell_length_b 8.20450104
_cell_length_c 8.20450104
_cell_angle_alpha 73.24778738
_cell_angle_beta 68.79761177
_cell_angle_gamma 68.79761177
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ni3Ge5
_chemical_formula_sum 'Pr4 Ni6 Ge10'
_cell_volume 341.48176489
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86683800 0.87388200 0.39244100 1
Pr Pr1 1 0.13316200 0.12611800 0.60755900 1
Pr Pr2 1 0.36683800 0.39244100 0.87388200 1
Pr Pr3 1 0.63316200 0.60755900 0.12611800 1
Ni Ni4 1 0.25000000 0.00000000 0.00000000 1
Ni Ni5 1 0.75000000 0.00000000 0.00000000 1
Ni Ni6 1 0.63062200 0.25738700 0.48137000 1
Ni Ni7 1 0.36937800 0.74261300 0.51863000 1
Ni Ni8 1 0.13062200 0.48137000 0.25738700 1
Ni Ni9 1 0.86937800 0.51863000 0.74261300 1
Ge Ge10 1 0.25000000 0.50000000 0.50000000 1
Ge Ge11 1 0.75000000 0.50000000 0.50000000 1
Ge Ge12 1 0.00798200 0.24201800 0.24201800 1
Ge Ge13 1 0.49201800 0.75798200 0.75798200 1
Ge Ge14 1 0.99201800 0.75798200 0.75798200 1
Ge Ge15 1 0.50798200 0.24201800 0.24201800 1
Ge Ge16 1 0.60229800 0.04886600 0.74653700 1
Ge Ge17 1 0.39770200 0.95113400 0.25346300 1
Ge Ge18 1 0.10229800 0.74653700 0.04886600 1
Ge Ge19 1 0.89770200 0.25346300 0.95113400 1
|
# generated using pymatgen
data_Pr2Ni3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93453700
_cell_length_b 9.78894799
_cell_length_c 11.75640799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ni3Ge5
_chemical_formula_sum 'Pr8 Ni12 Ge20'
_cell_volume 682.96352905
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25928000 0.13316200 1.0
Pr Pr1 1 0.00000000 0.74072000 0.86683800 1.0
Pr Pr2 1 0.50000000 0.74072000 0.13316200 1.0
Pr Pr3 1 0.50000000 0.25928000 0.86683800 1.0
Pr Pr4 1 0.50000000 0.75928000 0.63316200 1.0
Pr Pr5 1 0.50000000 0.24072000 0.36683800 1.0
Pr Pr6 1 0.00000000 0.24072000 0.63316200 1.0
Pr Pr7 1 0.00000000 0.75928000 0.36683800 1.0
Ni Ni8 1 0.75000000 0.00000000 0.00000000 1.0
Ni Ni9 1 0.25000000 0.00000000 0.00000000 1.0
Ni Ni10 1 0.50000000 0.61199200 0.86937900 1.0
Ni Ni11 1 0.50000000 0.38800800 0.13062100 1.0
Ni Ni12 1 0.00000000 0.38800800 0.86937900 1.0
Ni Ni13 1 0.00000000 0.61199200 0.13062100 1.0
Ni Ni14 1 0.25000000 0.50000000 0.50000000 1.0
Ni Ni15 1 0.75000000 0.50000000 0.50000000 1.0
Ni Ni16 1 0.00000000 0.11199200 0.36937900 1.0
Ni Ni17 1 0.00000000 0.88800800 0.63062100 1.0
Ni Ni18 1 0.50000000 0.88800800 0.36937900 1.0
Ni Ni19 1 0.50000000 0.11199200 0.63062100 1.0
Ge Ge20 1 0.75000000 0.50000000 0.00000000 1.0
Ge Ge21 1 0.25000000 0.50000000 0.00000000 1.0
Ge Ge22 1 0.25000000 0.50000000 0.74201850 1.0
Ge Ge23 1 0.25000000 0.50000000 0.25798150 1.0
Ge Ge24 1 0.75000000 0.50000000 0.25798150 1.0
Ge Ge25 1 0.75000000 0.50000000 0.74201850 1.0
Ge Ge26 1 0.50000000 0.84883600 0.89770200 1.0
Ge Ge27 1 0.50000000 0.15116400 0.10229800 1.0
Ge Ge28 1 0.00000000 0.15116400 0.89770200 1.0
Ge Ge29 1 0.00000000 0.84883600 0.10229800 1.0
Ge Ge30 1 0.25000000 0.00000000 0.50000000 1.0
Ge Ge31 1 0.75000000 0.00000000 0.50000000 1.0
Ge Ge32 1 0.75000000 0.00000000 0.24201850 1.0
Ge Ge33 1 0.75000000 0.00000000 0.75798150 1.0
Ge Ge34 1 0.25000000 0.00000000 0.75798150 1.0
Ge Ge35 1 0.25000000 0.00000000 0.24201850 1.0
Ge Ge36 1 0.00000000 0.34883600 0.39770200 1.0
Ge Ge37 1 0.00000000 0.65116400 0.60229800 1.0
Ge Ge38 1 0.50000000 0.65116400 0.39770200 1.0
Ge Ge39 1 0.50000000 0.34883600 0.60229800 1.0
|
[
[
6.775705076656341,
6.5738765617203505,
7.146846208962636
],
[
1.0224624851138489,
0.9487369738832556,
5.568769820072727
],
[
2.9186638693704827,
2.9521819785258145,
8.88516040795555
],
[
4.879503692399707,
4.570431557077791,
3.8304556210798135
],
[
1.3832051589478989,
0,
0.5365762536983728
],
[
4.149615476843697,
0,
1.6097287610951185
],
[
4.07218926422102,
1.936222930088405,
5.911579171504094
],
[
3.7259782975491698,
5.5863906055152,
6.804036857531269
],
[
1.8131781468466857,
3.621160477633508,
3.530435140125645
],
[
5.984989414923504,
3.901453057970098,
9.185180888909718
],
[
2.515878621937196,
3.761306767801803,
5.821231760819309
],
[
5.282288939832994,
3.761306767801803,
6.894384268216054
],
[
0.5924177066463759,
1.8206078826597136,
2.575095319672871
],
[
4.439339537228016,
5.7020056529438925,
9.067368201965747
],
[
7.205749855123814,
5.7020056529438925,
10.140520709362493
],
[
3.358828024542174,
1.8206078826597136,
3.648247827069617
],
[
3.443105246180876,
0.3676000330308058,
7.533237614899874
],
[
4.355062315589313,
7.1550135025728006,
5.182378414135489
],
[
2.2571617834794906,
5.615909341028909,
2.3859020019645882
],
[
5.5410057782907,
1.9067041945746968,
10.329714027070775
]
] |
[
[
5.532820635791595,
0,
2.1463050147934912
],
[
2.2653469259785943,
7.522613535603606,
2.3648099742418713
],
[
0,
0,
8.20450104
]
] |
[
59,
59,
59,
59,
28,
28,
28,
28,
28,
28,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.645617
| 0
| 0.010722
| 72
| 72
|
[
"Ge",
"Ni",
"Pr"
] |
mp-28978
|
mp-28978
|
Ba2S3
|
# generated using pymatgen
data_Ba2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.15348236
_cell_length_b 9.15348236
_cell_length_c 9.15348236
_cell_angle_alpha 141.10880608
_cell_angle_beta 141.10880608
_cell_angle_gamma 56.17354057
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2S3
_chemical_formula_sum 'Ba4 S6'
_cell_volume 299.95881345
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.95442100 0.95442100 0.00000000 1
Ba Ba1 1 0.70442100 0.20442100 0.50000000 1
Ba Ba2 1 0.54954500 0.54954500 0.00000000 1
Ba Ba3 1 0.29954500 0.79954500 0.50000000 1
S S4 1 0.14204300 0.96902700 0.82698300 1
S S5 1 0.71902700 0.39204300 0.32698300 1
S S6 1 0.06506000 0.39204300 0.67301700 1
S S7 1 0.14204300 0.31506000 0.17301700 1
S S8 1 0.49914700 0.99914700 0.50000000 1
S S9 1 0.74914700 0.74914700 0.00000000 1
|
# generated using pymatgen
data_Ba2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09460200
_cell_length_b 6.09460200
_cell_length_c 16.15105601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2S3
_chemical_formula_sum 'Ba8 S12'
_cell_volume 599.91762754
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.45442100 1.0
Ba Ba1 1 0.50000000 0.50000000 0.20442100 1.0
Ba Ba2 1 0.50000000 0.00000000 0.04954500 1.0
Ba Ba3 1 0.00000000 0.00000000 0.29954500 1.0
Ba Ba4 1 0.00000000 0.50000000 0.95442100 1.0
Ba Ba5 1 0.00000000 0.00000000 0.70442100 1.0
Ba Ba6 1 0.00000000 0.50000000 0.54954500 1.0
Ba Ba7 1 0.50000000 0.50000000 0.79954500 1.0
S S8 1 0.00000000 0.67301650 0.14204350 1.0
S S9 1 0.32698350 0.50000000 0.39204350 1.0
S S10 1 0.67301650 0.50000000 0.39204350 1.0
S S11 1 0.00000000 0.32698350 0.14204350 1.0
S S12 1 0.00000000 0.00000000 0.49914700 1.0
S S13 1 0.50000000 0.00000000 0.24914700 1.0
S S14 1 0.50000000 0.17301650 0.64204350 1.0
S S15 1 0.82698350 0.00000000 0.89204350 1.0
S S16 1 0.17301650 0.00000000 0.89204350 1.0
S S17 1 0.50000000 0.82698350 0.64204350 1.0
S S18 1 0.50000000 0.50000000 0.99914700 1.0
S S19 1 0.00000000 0.50000000 0.74914700 1.0
|
[
[
4.801336397138271,
5.442238327050611,
4.44609738969733
],
[
3.901842793426132,
1.165636339785077,
1.8983202753294512
],
[
2.7645561134607797,
3.1335803187891167,
-1.3229955480507458
],
[
1.1487360363453438,
4.559114314544296,
3.2537456321380804
],
[
0.5906287448827643,
1.7965149628105053,
1.672939781891708
],
[
3.851383479221649,
2.2354881993273716,
4.922803389506087
],
[
0.09306603689645367,
2.2354824971913896,
6.249671808467494
],
[
0.1221755863771033,
5.525518023082629,
0.34605711438765874
],
[
2.1528593189864353,
5.697272061027195,
6.097881833247535
],
[
3.768679396101872,
4.271738065272017,
1.5211406530587095
]
] |
[
[
5.746953835058449,
0,
-2.028964066198601
],
[
-0.7163264734032977,
5.702135983020713,
-2.028964065443294
],
[
0,
0,
9.15348236
]
] |
[
56,
56,
56,
56,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.920257
| 1.6239
| 0.063689
| 109
| 109
|
[
"Ba",
"S"
] |
mp-1518907
|
mp-1518907
|
BaSrDySbO6
|
# generated using pymatgen
data_BaSrDySbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96222094
_cell_length_b 5.96152796
_cell_length_c 8.42719631
_cell_angle_alpha 90.17553717
_cell_angle_beta 90.16380851
_cell_angle_gamma 90.22469992
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrDySbO6
_chemical_formula_sum 'Ba2 Sr2 Dy2 Sb2 O12'
_cell_volume 299.53087380
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50422689 0.51748853 0.24974417 1
Ba Ba1 1 0.49577311 0.48251147 0.75025583 1
Sr Sr2 1 0.99681710 0.02315692 0.25075904 1
Sr Sr3 1 0.00318290 0.97684308 0.74924096 1
Dy Dy4 1 0.00000000 0.50000000 -0.00000000 1
Dy Dy5 1 0.50000000 0.00000000 0.50000000 1
Sb Sb6 1 0.50000000 0.00000000 -0.00000000 1
Sb Sb7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.23413941 0.20577521 0.96856717 1
O O9 1 0.25848495 0.71481194 0.52760661 1
O O10 1 0.76586059 0.79422479 0.03143283 1
O O11 1 0.74151505 0.28518806 0.47239339 1
O O12 1 0.28721388 0.73988440 0.97100029 1
O O13 1 0.20378177 0.23154947 0.52977554 1
O O14 1 0.71278612 0.26011560 0.02899971 1
O O15 1 0.79621823 0.76845053 0.47022446 1
O O16 1 0.43652022 0.99623527 0.23589444 1
O O17 1 0.04815799 0.48514083 0.26359228 1
O O18 1 0.56347978 0.00376473 0.76410556 1
O O19 1 0.95184201 0.51485917 0.73640772 1
|
# generated using pymatgen
data_BaSrDySbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96152796
_cell_length_b 5.96222094
_cell_length_c 8.42719631
_cell_angle_alpha 90.16380851
_cell_angle_beta 90.17553717
_cell_angle_gamma 90.22469992
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrDySbO6
_chemical_formula_sum 'Ba2 Sr2 Dy2 Sb2 O12'
_cell_volume 299.53087392
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48251147 0.49577311 0.75025583 1.0
Ba Ba1 1 0.51748853 0.50422689 0.24974417 1.0
Sr Sr2 1 0.97684308 0.00318290 0.74924096 1.0
Sr Sr3 1 0.02315692 0.99681710 0.25075904 1.0
Dy Dy4 1 0.50000000 0.00000000 0.00000000 1.0
Dy Dy5 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb6 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.79422479 0.76586059 0.03143283 1.0
O O9 1 0.28518806 0.74151505 0.47239339 1.0
O O10 1 0.20577521 0.23413941 0.96856717 1.0
O O11 1 0.71481194 0.25848495 0.52760661 1.0
O O12 1 0.26011560 0.71278612 0.02899971 1.0
O O13 1 0.76845053 0.79621823 0.47022446 1.0
O O14 1 0.73988440 0.28721388 0.97100029 1.0
O O15 1 0.23154947 0.20378177 0.52977554 1.0
O O16 1 0.00376473 0.56347978 0.76410556 1.0
O O17 1 0.51485917 0.95184201 0.73640772 1.0
O O18 1 0.99623527 0.43652022 0.23589444 1.0
O O19 1 0.48514083 0.04815799 0.26359228 1.0
|
[
[
2.888308492290067,
3.0062766130426333,
2.1048608607204136
],
[
3.0966261236013763,
2.955873904242618,
6.323553809733706
],
[
5.846810047636564,
5.943173588403785,
2.1140453273479554
],
[
0.13812456825487926,
0.01897692888146723,
6.314369343106166
],
[
2.9807499908871344,
3.497942713509307e-19,
8.436328467017447
],
[
0.011717317058587152,
2.9810752586426257,
4.205075178209614
],
[
0.011717317058587152,
2.9810752586426257,
-0.008522976790385944
],
[
2.9807499908871344,
3.497942713509307e-19,
4.222730312017446
],
[
4.740258042515434,
1.3959744044483635,
8.17282052247571
],
[
1.706206114720285,
1.5411261783529524,
4.4470471187514224
],
[
1.2446765733760095,
4.566176112836888,
0.25559414797841107
],
[
4.278728501171157,
4.421024338932299,
3.981367551702699
],
[
1.557409896850377,
1.7124123832135039,
8.18266505943447
],
[
4.585893371809128,
1.2149775854188043,
4.47508404302443
],
[
4.427524719041066,
4.249738134071747,
0.2457496110196509
],
[
1.3990412440823161,
4.747172931866448,
3.953330627429691
],
[
0.03267312946683344,
2.6025992554784723,
1.9805566111213044
],
[
3.070461497446783,
0.287125184989918,
2.2299265400630284
],
[
5.95226148642461,
3.3595512618067795,
6.447858059332817
],
[
2.914473118444659,
5.675025332295333,
6.198488130391094
]
] |
[
[
5.961499981774269,
0,
0.0182643140348943
],
[
0.023434634117174308,
5.962150517285252,
-0.01704595358077189
],
[
0,
0,
8.42719631
]
] |
[
56,
56,
38,
38,
66,
66,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.08651
| 3.5497
| 0.016179
| 2
| 2
|
[
"Ba",
"Dy",
"O",
"Sb",
"Sr"
] |
mp-571271
|
mp-571271
|
TmPt2
|
# generated using pymatgen
data_TmPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41108232
_cell_length_b 5.41108232
_cell_length_c 5.41108232
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmPt2
_chemical_formula_sum 'Tm2 Pt4'
_cell_volume 112.03079671
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.25000000 0.25000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.62500000 0.62500000 0.62500000 1
Pt Pt3 1 0.12500000 0.62500000 0.62500000 1
Pt Pt4 1 0.62500000 0.12500000 0.62500000 1
Pt Pt5 1 0.62500000 0.62500000 0.12500000 1
|
# generated using pymatgen
data_TmPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65242600
_cell_length_b 7.65242600
_cell_length_c 7.65242600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmPt2
_chemical_formula_sum 'Tm8 Pt16'
_cell_volume 448.12318755
_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
Tm Tm0 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm1 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm2 1 0.25000000 0.75000000 0.25000000 1.0
Tm Tm3 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm4 1 0.75000000 0.25000000 0.25000000 1.0
Tm Tm5 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm6 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm7 1 0.00000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.12500000 0.12500000 0.12500000 1.0
Pt Pt9 1 0.37500000 0.62500000 0.87500000 1.0
Pt Pt10 1 0.37500000 0.37500000 0.12500000 1.0
Pt Pt11 1 0.12500000 0.87500000 0.87500000 1.0
Pt Pt12 1 0.12500000 0.62500000 0.62500000 1.0
Pt Pt13 1 0.37500000 0.12500000 0.37500000 1.0
Pt Pt14 1 0.37500000 0.87500000 0.62500000 1.0
Pt Pt15 1 0.12500000 0.37500000 0.37500000 1.0
Pt Pt16 1 0.62500000 0.12500000 0.62500000 1.0
Pt Pt17 1 0.87500000 0.62500000 0.37500000 1.0
Pt Pt18 1 0.87500000 0.37500000 0.62500000 1.0
Pt Pt19 1 0.62500000 0.87500000 0.37500000 1.0
Pt Pt20 1 0.62500000 0.62500000 0.12500000 1.0
Pt Pt21 1 0.87500000 0.12500000 0.87500000 1.0
Pt Pt22 1 0.87500000 0.87500000 0.12500000 1.0
Pt Pt23 1 0.62500000 0.37500000 0.87500000 1.0
|
[
[
4.686134751088837,
3.31359766004885,
8.11662348
],
[
0,
0,
0
],
[
4.686134751088838,
1.656798830024425,
5.41108232
],
[
2.343067375544419,
1.6567988300244254,
6.7638529
],
[
2.3430673755444182,
1.6567988300244254,
4.05831174
],
[
3.124089834059226,
3.8658639367236582,
5.411082319999999
]
] |
[
[
4.686134751088837,
0,
2.7055411599999997
],
[
1.5620449170296133,
4.418130213398467,
2.7055411599999992
],
[
0,
0,
5.41108232
]
] |
[
69,
69,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.105154
| 0
| 0.052451
| 227
| 227
|
[
"Tm",
"Pt"
] |
mp-865240
|
mp-865240
|
Lu2MgIn
|
# generated using pymatgen
data_Lu2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21864886
_cell_length_b 5.21864886
_cell_length_c 5.21864886
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2MgIn
_chemical_formula_sum 'Lu2 Mg1 In1'
_cell_volume 100.49841936
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.25000000 0.25000000 1
Lu Lu1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Lu2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38028400
_cell_length_b 7.38028400
_cell_length_c 7.38028400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2MgIn
_chemical_formula_sum 'Lu8 Mg4 In4'
_cell_volume 401.99367665
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.75000000 0.25000000 0.75000000 1.0
Lu Lu1 1 0.75000000 0.25000000 0.25000000 1.0
Lu Lu2 1 0.75000000 0.75000000 0.25000000 1.0
Lu Lu3 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu4 1 0.25000000 0.25000000 0.25000000 1.0
Lu Lu5 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu6 1 0.25000000 0.75000000 0.75000000 1.0
Lu Lu7 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.5194824861907,
3.195756713439282,
7.827973290000001
],
[
1.506494162063567,
1.065252237813095,
2.609324430000002
],
[
0,
0,
0
],
[
3.0129883241271336,
2.1305044756261893,
5.218648860000002
]
] |
[
[
4.5194824861907,
0,
2.6093244300000005
],
[
1.506494162063566,
4.261008951252375,
2.6093244300000005
],
[
0,
0,
5.21864886
]
] |
[
71,
71,
12,
49
] |
[
1,
1,
1
] | -0.262446
| 0
| 0
| 225
| 225
|
[
"Lu",
"Mg",
"In"
] |
mp-1298790
|
mp-1298790
|
Mn2CuO4
|
# generated using pymatgen
data_Mn2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96787547
_cell_length_b 5.94030769
_cell_length_c 5.93477466
_cell_angle_alpha 59.12798123
_cell_angle_beta 60.03666593
_cell_angle_gamma 59.83690732
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CuO4
_chemical_formula_sum 'Mn4 Cu2 O8'
_cell_volume 147.62533738
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50001400 0.99996000 0.50002600 1
Mn Mn1 1 0.99991400 0.50003200 0.50002700 1
Mn Mn2 1 0.50000400 0.50003500 0.99994700 1
Mn Mn3 1 0.50000100 0.50001800 0.50004100 1
Cu Cu4 1 0.12204000 0.12771400 0.12699600 1
Cu Cu5 1 0.87799400 0.87232300 0.87301600 1
O O6 1 0.73843600 0.73491300 0.73484800 1
O O7 1 0.26279900 0.26058600 0.71656800 1
O O8 1 0.25865100 0.71749900 0.26227000 1
O O9 1 0.70805300 0.26771900 0.26420700 1
O O10 1 0.74140700 0.28222100 0.73784200 1
O O11 1 0.29182600 0.73232500 0.73585900 1
O O12 1 0.26159800 0.26513500 0.26520800 1
O O13 1 0.73726600 0.73951400 0.28314700 1
|
# generated using pymatgen
data_Mn2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85911188
_cell_length_b 5.96787547
_cell_length_c 8.44390724
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CuO4
_chemical_formula_sum 'Mn8 Cu4 O16'
_cell_volume 295.25346056
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn3 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn4 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn6 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn7 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu8 1 0.00000000 0.75000000 0.37202300 1.0
Cu Cu9 1 0.00000000 0.25000000 0.62797700 1.0
Cu Cu10 1 0.50000000 0.25000000 0.87202300 1.0
Cu Cu11 1 0.50000000 0.75000000 0.12797700 1.0
O O12 1 0.00000000 0.97392150 0.76449750 1.0
O O13 1 0.27165000 0.75000000 0.51080100 1.0
O O14 1 0.72835000 0.75000000 0.51080100 1.0
O O15 1 0.50000000 0.97392150 0.73550250 1.0
O O16 1 0.27165000 0.25000000 0.48919900 1.0
O O17 1 0.50000000 0.02607850 0.26449750 1.0
O O18 1 0.00000000 0.02607850 0.23550250 1.0
O O19 1 0.72835000 0.25000000 0.48919900 1.0
O O20 1 0.50000000 0.47392150 0.26449750 1.0
O O21 1 0.77165000 0.25000000 0.01080100 1.0
O O22 1 0.22835000 0.25000000 0.01080100 1.0
O O23 1 0.00000000 0.47392150 0.23550250 1.0
O O24 1 0.77165000 0.75000000 0.98919900 1.0
O O25 1 0.00000000 0.52607850 0.76449750 1.0
O O26 1 0.50000000 0.52607850 0.73550250 1.0
O O27 1 0.22835000 0.75000000 0.98919900 1.0
|
[
[
-0.8409678572921272,
4.868347705049666,
1.4651294627594156
],
[
-0.8410191835344113,
4.86821625966163,
4.434345787097506
],
[
-3.393305405299938,
4.868279548181795,
2.902220016415033
],
[
-1.6968826233526864,
2.4344659533871362,
2.9359649682955413
],
[
-0.003418207405295632,
1.8341499978774616,
-0.01851024495709675
],
[
1.7153808233102636,
3.034601780031722,
3.015866158552822
],
[
1.710124642793611,
1.0135753871482263,
3.0111483353613924
],
[
1.8578144913369197,
1.168174636869782,
0.040145260722236474
],
[
4.174578550952848,
1.1607114598379409,
-1.2859389862330226
],
[
4.16735814935817,
1.1683012139101137,
1.3842458993184452
],
[
-2.463456871616486,
3.707100726964169,
4.284292737746198
],
[
-2.455832143768306,
3.6999929393147966,
1.6126211875540206
],
[
0.0017074875219143643,
3.8554441498847383,
-0.01382775128379618
],
[
-0.14468307359122717,
3.699588866455278,
2.957138243233598
]
] |
[
[
5.10543382186922,
0,
-2.8746717159777715
],
[
-3.393552026947368,
4.868347705049667,
-0.06742053186659788
],
[
0,
0,
5.939455917534875
]
] |
[
25,
25,
25,
25,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.650789
| 0
| 0.057095
| 74
| 74
|
[
"Cu",
"Mn",
"O"
] |
mp-561808
|
mp-561808
|
YbBi2ClO4
|
# generated using pymatgen
data_YbBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88872800
_cell_length_b 3.88872800
_cell_length_c 9.11653600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbBi2ClO4
_chemical_formula_sum 'Yb1 Bi2 Cl1 O4'
_cell_volume 137.86213046
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.50000000 0.50000000 0.27636300 1
Bi Bi2 1 0.50000000 0.50000000 0.72363700 1
Cl Cl3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.50000000 0.00000000 0.15783800 1
O O5 1 0.00000000 0.50000000 0.84216200 1
O O6 1 0.00000000 0.50000000 0.15783800 1
O O7 1 0.50000000 0.00000000 0.84216200 1
|
# generated using pymatgen
data_YbBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88872800
_cell_length_b 3.88872800
_cell_length_c 9.11653600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbBi2ClO4
_chemical_formula_sum 'Yb1 Bi2 Cl1 O4'
_cell_volume 137.86213046
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi1 1 0.50000000 0.50000000 0.27636300 1.0
Bi Bi2 1 0.50000000 0.50000000 0.72363700 1.0
Cl Cl3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.50000000 0.00000000 0.15783800 1.0
O O5 1 0.00000000 0.50000000 0.84216200 1.0
O O6 1 0.00000000 0.50000000 0.15783800 1.0
O O7 1 0.50000000 0.00000000 0.84216200 1.0
|
[
[
0,
0,
0
],
[
1.9443639999999998,
1.944364,
2.5194732385680005
],
[
1.9443639999999998,
1.944364,
6.597062761432
],
[
0,
0,
4.558268
],
[
1.944364,
0,
1.4389358091680002
],
[
-1.1905795744886722e-16,
1.944364,
7.677600190832
],
[
-1.1905795744886722e-16,
1.944364,
1.4389358091680002
],
[
1.944364,
0,
7.677600190832
]
] |
[
[
3.888728,
0,
2.3811591489773445e-16
],
[
-2.3811591489773445e-16,
3.888728,
2.3811591489773445e-16
],
[
0,
0,
9.116536
]
] |
[
70,
83,
83,
17,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.087611
| 0
| 0.033139
| 123
| 123
|
[
"Bi",
"Cl",
"O",
"Yb"
] |
mp-1113610
|
mp-1113610
|
Cs2DyAgCl6
|
# generated using pymatgen
data_Cs2DyAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68490014
_cell_length_b 7.68490014
_cell_length_c 7.68490014
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2DyAgCl6
_chemical_formula_sum 'Cs2 Dy1 Ag1 Cl6'
_cell_volume 320.92214573
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Dy Dy2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.75647300 0.24352700 0.24352700 1
Cl Cl5 1 0.24352700 0.24352700 0.75647300 1
Cl Cl6 1 0.24352700 0.75647300 0.75647300 1
Cl Cl7 1 0.24352700 0.75647300 0.24352700 1
Cl Cl8 1 0.75647300 0.24352700 0.75647300 1
Cl Cl9 1 0.75647300 0.75647300 0.24352700 1
|
# generated using pymatgen
data_Cs2DyAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.86809000
_cell_length_b 10.86809000
_cell_length_c 10.86809000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2DyAgCl6
_chemical_formula_sum 'Cs8 Dy4 Ag4 Cl24'
_cell_volume 1283.68858415
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Dy Dy8 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy9 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy10 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24352700 0.00000000 1.0
Cl Cl17 1 0.74352700 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75647300 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74352700 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25647300 1.0
Cl Cl21 1 0.75647300 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74352700 0.50000000 1.0
Cl Cl23 1 0.74352700 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25647300 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24352700 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75647300 1.0
Cl Cl27 1 0.75647300 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24352700 0.50000000 1.0
Cl Cl29 1 0.24352700 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75647300 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24352700 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75647300 1.0
Cl Cl33 1 0.25647300 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74352700 0.00000000 1.0
Cl Cl35 1 0.24352700 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25647300 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74352700 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25647300 1.0
Cl Cl39 1 0.25647300 0.50000000 0.00000000 1.0
|
[
[
2.2184395822621967,
1.5686736722702526,
3.8424500700000026
],
[
6.6553187467865875,
4.706021016810753,
11.52735021
],
[
0,
0,
0
],
[
4.436879164524393,
3.1373473445405025,
7.684900140000001
],
[
3.298939454561326,
4.746637115533174,
5.713930746393781
],
[
2.1609997445982625,
1.5280575735478303,
7.684900139999999
],
[
5.574818874487455,
1.528057573547831,
9.65586953360622
],
[
3.2989394545613275,
4.746637115533174,
9.655869533606221
],
[
5.574818874487455,
1.528057573547831,
5.71393074639378
],
[
6.712758584450521,
4.746637115533174,
7.684900140000002
]
] |
[
[
6.655318746786589,
0,
3.842450069999999
],
[
2.2184395822621945,
6.274694689081002,
3.8424500700000004
],
[
0,
0,
7.684900139999999
]
] |
[
55,
55,
66,
47,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.217991
| 3.8325
| 0
| 225
| 225
|
[
"Ag",
"Cl",
"Cs",
"Dy"
] |
mp-1067744
|
mp-1067744
|
YTlSe2
|
# generated using pymatgen
data_YTlSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17407651
_cell_length_b 8.17407651
_cell_length_c 8.17407614
_cell_angle_alpha 29.71493588
_cell_angle_beta 29.71493588
_cell_angle_gamma 29.71493948
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTlSe2
_chemical_formula_sum 'Y1 Tl1 Se2'
_cell_volume 118.81518221
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.50000000 1
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1
Se Se2 1 0.76534700 0.76534700 0.76534700 1
Se Se3 1 0.23465300 0.23465300 0.23465300 1
|
# generated using pymatgen
data_YTlSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19191771
_cell_length_b 4.19191771
_cell_length_c 23.42270700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTlSe2
_chemical_formula_sum 'Y3 Tl3 Se6'
_cell_volume 356.44556364
_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
Y Y0 1 0.33333333 0.66666667 0.16666667 1.0
Y Y1 1 1.00000000 1.00000000 0.50000000 1.0
Y Y2 1 0.66666667 0.33333333 0.83333333 1.0
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl4 1 0.66666667 0.33333333 0.33333333 1.0
Tl Tl5 1 0.33333333 0.66666667 0.66666667 1.0
Se Se6 1 0.66666667 0.33333333 0.09868033 1.0
Se Se7 1 0.00000000 0.00000000 0.23465300 1.0
Se Se8 1 0.33333333 0.66666667 0.43201367 1.0
Se Se9 1 0.66666667 0.33333333 0.56798633 1.0
Se Se10 1 0.00000000 0.00000000 0.76534700 1.0
Se Se11 1 0.33333333 0.66666667 0.90131967 1.0
|
[
[
2.967538834098117,
1.7937367787285772,
5.161909726744295
],
[
0,
0,
0
],
[
4.542393888120983,
2.7456621247791606,
7.3995140611868155
],
[
1.392683780075251,
0.8418114326779935,
2.924305392301779
]
] |
[
[
4.051767823587119,
0,
1.0748716567442964
],
[
1.8833098446091154,
3.5874735574571543,
1.0748716567442964
],
[
0,
0,
8.17407614
]
] |
[
39,
81,
34,
34
] |
[
1,
1,
1
] | -1.625565
| 1.4457
| 0
| 166
| 166
|
[
"Se",
"Tl",
"Y"
] |
mp-1519349
|
mp-1519349
|
KBaCeBiO6
|
# generated using pymatgen
data_KBaCeBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17160451
_cell_length_b 6.17160451
_cell_length_c 6.17160451
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBaCeBiO6
_chemical_formula_sum 'K1 Ba1 Ce1 Bi1 O6'
_cell_volume 166.21846426
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 -0.00000000 -0.00000000 1
O O4 1 0.75466446 0.24533554 0.24533554 1
O O5 1 0.24533554 0.75466446 0.75466446 1
O O6 1 0.75466446 0.24533554 0.75466446 1
O O7 1 0.24533554 0.75466446 0.24533554 1
O O8 1 0.75466446 0.75466446 0.24533554 1
O O9 1 0.24533554 0.24533554 0.75466446 1
|
# generated using pymatgen
data_KBaCeBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72796680
_cell_length_b 8.72796680
_cell_length_c 8.72796680
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBaCeBiO6
_chemical_formula_sum 'K4 Ba4 Ce4 Bi4 O24'
_cell_volume 664.87385697
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.75000000 0.75000000 1.0
K K2 1 0.25000000 0.25000000 0.75000000 1.0
K K3 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba5 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.25000000 0.25000000 1.0
Ce Ce8 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce9 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce10 1 0.50000000 0.00000000 0.00000000 1.0
Ce Ce11 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.24533554 1.0
O O17 1 0.00000000 0.00000000 0.75466446 1.0
O O18 1 0.00000000 0.74533554 0.50000000 1.0
O O19 1 0.00000000 0.25466446 0.50000000 1.0
O O20 1 0.75466446 0.00000000 0.00000000 1.0
O O21 1 0.74533554 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.74533554 1.0
O O23 1 0.00000000 0.50000000 0.25466446 1.0
O O24 1 0.00000000 0.24533554 0.00000000 1.0
O O25 1 0.00000000 0.75466446 0.00000000 1.0
O O26 1 0.75466446 0.50000000 0.50000000 1.0
O O27 1 0.74533554 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.74533554 1.0
O O29 1 0.50000000 0.00000000 0.25466446 1.0
O O30 1 0.50000000 0.74533554 0.00000000 1.0
O O31 1 0.50000000 0.25466446 0.00000000 1.0
O O32 1 0.25466446 0.00000000 0.50000000 1.0
O O33 1 0.24533554 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.24533554 1.0
O O35 1 0.50000000 0.50000000 0.75466446 1.0
O O36 1 0.50000000 0.24533554 0.50000000 1.0
O O37 1 0.50000000 0.75466446 0.50000000 1.0
O O38 1 0.25466446 0.50000000 0.00000000 1.0
O O39 1 0.24533554 0.50000000 0.50000000 1.0
|
[
[
5.3447662877706135,
3.7793204859398513,
9.257406765000002
],
[
1.7815887625902052,
1.2597734953132858,
3.0858022550000004
],
[
3.563177525180409,
2.5195469906265684,
6.171604510000002
],
[
0,
0,
0
],
[
2.6557628448462034,
3.802825138251648,
4.599916180127286
],
[
4.470592205514613,
1.236268843001488,
7.743292839872716
],
[
4.470592205514614,
1.236268843001488,
4.599916180127287
],
[
2.6557628448462034,
3.802825138251648,
7.743292839872716
],
[
5.378006885848818,
3.802825138251648,
6.171604510000002
],
[
1.7483481645119983,
1.2362688430014888,
6.171604510000001
]
] |
[
[
5.344766287770613,
0,
3.0858022550000013
],
[
1.7815887625902045,
5.039093981253134,
3.085802255000001
],
[
0,
0,
6.17160451
]
] |
[
19,
56,
58,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.61836
| 1.5341
| 0.006786
| 216
| 216
|
[
"Ba",
"Bi",
"Ce",
"K",
"O"
] |
mp-1079264
|
mp-1079264
|
Nb(SBr)2
|
# generated using pymatgen
data_Nb(SBr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65337333
_cell_length_b 6.65337333
_cell_length_c 7.18731449
_cell_angle_alpha 80.26956232
_cell_angle_beta 80.26956232
_cell_angle_gamma 119.29473836
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb(SBr)2
_chemical_formula_sum 'Nb2 S4 Br4'
_cell_volume 261.49447982
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87397500 0.12602500 0.00000000 1
Nb Nb1 1 0.12602500 0.87397500 0.00000000 1
S S2 1 0.13538000 0.13538000 0.69793000 1
S S3 1 0.86462000 0.86462000 0.30207000 1
S S4 1 0.68118200 0.68118200 0.13084300 1
S S5 1 0.31881800 0.31881800 0.86915700 1
Br Br6 1 0.02589400 0.43425600 0.22824300 1
Br Br7 1 0.43425600 0.02589400 0.22824300 1
Br Br8 1 0.97410600 0.56574400 0.77175700 1
Br Br9 1 0.56574400 0.97410600 0.77175700 1
|
# generated using pymatgen
data_Nb(SBr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72417200
_cell_length_b 11.48281401
_cell_length_c 7.18731449
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.54012539
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb(SBr)2
_chemical_formula_sum 'Nb4 S8 Br8'
_cell_volume 522.98896000
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.62602500 0.00000000 1.0
Nb Nb1 1 0.50000000 0.37397500 0.00000000 1.0
Nb Nb2 1 0.00000000 0.12602500 0.00000000 1.0
Nb Nb3 1 0.00000000 0.87397500 0.00000000 1.0
S S4 1 0.86462000 0.00000000 0.69793000 1.0
S S5 1 0.13538000 0.00000000 0.30207000 1.0
S S6 1 0.31881800 0.00000000 0.13084300 1.0
S S7 1 0.68118200 0.00000000 0.86915700 1.0
S S8 1 0.36462000 0.50000000 0.69793000 1.0
S S9 1 0.63538000 0.50000000 0.30207000 1.0
S S10 1 0.81881800 0.50000000 0.13084300 1.0
S S11 1 0.18118200 0.50000000 0.86915700 1.0
Br Br12 1 0.76992500 0.20418100 0.22824300 1.0
Br Br13 1 0.76992500 0.79581900 0.22824300 1.0
Br Br14 1 0.23007500 0.79581900 0.77175700 1.0
Br Br15 1 0.23007500 0.20418100 0.77175700 1.0
Br Br16 1 0.26992500 0.70418100 0.22824300 1.0
Br Br17 1 0.26992500 0.29581900 0.22824300 1.0
Br Br18 1 0.73007500 0.29581900 0.77175700 1.0
Br Br19 1 0.73007500 0.70418100 0.77175700 1.0
|
[
[
-2.228865199356758,
4.848933283893407,
-1.124506577583912
],
[
5.290662324606685,
0.6992040013760885,
-1.124506577583912
],
[
2.6472910304335913,
4.797030459589711,
3.0717006477844966
],
[
0.4145060948163349,
0.751106825679784,
1.86660068704768
],
[
0.9761560358779305,
1.7688460330150504,
0.2233839137107747
],
[
2.0856410893719963,
3.7792912522544455,
4.714917421121401
],
[
4.410091165322573,
3.1388253803175057,
-0.09111723235151732
],
[
0.304617137993526,
5.404473818404727,
-0.09111723235151732
],
[
-1.3482940400726466,
2.40931190495199,
5.0294185671836935
],
[
2.757179987256401,
0.14366346686476816,
5.0294185671836935
]
] |
[
[
6.557656717557409,
0,
-1.124506577583912
],
[
-3.4958595923074824,
5.548137285269496,
-1.124506577583912
],
[
0,
0,
7.18731449
]
] |
[
41,
41,
16,
16,
16,
16,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.259805
| 1.5097
| 0.003836
| 12
| 12
|
[
"Br",
"Nb",
"S"
] |
mp-1079915
|
mp-1079915
|
PrAu
|
# generated using pymatgen
data_PrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83369600
_cell_length_b 5.92193100
_cell_length_c 7.59265300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAu
_chemical_formula_sum 'Pr4 Au4'
_cell_volume 217.33828131
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25000000 0.35581000 0.68714300 1
Pr Pr1 1 0.25000000 0.14419000 0.18714300 1
Pr Pr2 1 0.75000000 0.64419000 0.31285700 1
Pr Pr3 1 0.75000000 0.85581000 0.81285700 1
Au Au4 1 0.25000000 0.84982000 0.54242600 1
Au Au5 1 0.25000000 0.65018000 0.04242600 1
Au Au6 1 0.75000000 0.15018000 0.45757400 1
Au Au7 1 0.75000000 0.34982000 0.95757400 1
|
# generated using pymatgen
data_PrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83369600
_cell_length_b 5.92193100
_cell_length_c 7.59265300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAu
_chemical_formula_sum 'Pr4 Au4'
_cell_volume 217.33828131
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25000000 0.35581000 0.68714300 1.0
Pr Pr1 1 0.25000000 0.14419000 0.18714300 1.0
Pr Pr2 1 0.75000000 0.64419000 0.31285700 1.0
Pr Pr3 1 0.75000000 0.85581000 0.81285700 1.0
Au Au4 1 0.25000000 0.84982000 0.54242600 1.0
Au Au5 1 0.25000000 0.65018000 0.04242600 1.0
Au Au6 1 0.75000000 0.15018000 0.45757400 1.0
Au Au7 1 0.75000000 0.34982000 0.95757400 1.0
|
[
[
1.2084239999999997,
2.10708226911,
5.2172383603790005
],
[
1.208424,
0.8538832308900001,
1.4209118603790003
],
[
3.6252719999999994,
3.81484873089,
2.3754146396210007
],
[
3.6252719999999994,
5.06804776911,
6.171741139621001
],
[
1.2084239999999997,
5.03257540242,
4.118452396178
],
[
1.2084239999999997,
3.8503210975799997,
0.3221258961780003
],
[
3.625272,
0.88935559758,
3.474200603822
],
[
3.625272,
2.07160990242,
7.270527103822001
]
] |
[
[
4.833696,
0,
2.959785167225682e-16
],
[
-3.626136921960742e-16,
5.921931,
3.626136921960742e-16
],
[
0,
0,
7.592653
]
] |
[
59,
59,
59,
59,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.793714
| 0
| 0
| 62
| 62
|
[
"Au",
"Pr"
] |
mp-1225089
|
mp-1225089
|
GaFe2Co4Si
|
# generated using pymatgen
data_GaFe2Co4Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95213021
_cell_length_b 6.95213021
_cell_length_c 6.95213046
_cell_angle_alpha 33.56129835
_cell_angle_beta 33.56129835
_cell_angle_gamma 33.56130174
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaFe2Co4Si
_chemical_formula_sum 'Ga1 Fe2 Co4 Si1'
_cell_volume 91.47045689
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.25104200 0.25104200 0.25104200 1
Fe Fe2 1 0.74895800 0.74895800 0.74895800 1
Co Co3 1 0.87146300 0.87146300 0.87146300 1
Co Co4 1 0.37879000 0.37879000 0.37879000 1
Co Co5 1 0.12853700 0.12853700 0.12853700 1
Co Co6 1 0.62121000 0.62121000 0.62121000 1
Si Si7 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_GaFe2Co4Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01427784
_cell_length_b 4.01427784
_cell_length_c 19.66331005
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaFe2Co4Si
_chemical_formula_sum 'Ga3 Fe6 Co12 Si3'
_cell_volume 274.41137818
_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
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.66666667 0.33333333 0.33333333 1.0
Ga Ga2 1 0.33333333 0.66666667 0.66666667 1.0
Fe Fe3 1 0.00000000 0.00000000 0.25104200 1.0
Fe Fe4 1 0.66666667 0.33333333 0.08229133 1.0
Fe Fe5 1 0.66666667 0.33333333 0.58437533 1.0
Fe Fe6 1 0.33333333 0.66666667 0.41562467 1.0
Fe Fe7 1 0.33333333 0.66666667 0.91770867 1.0
Fe Fe8 1 0.00000000 0.00000000 0.74895800 1.0
Co Co9 1 0.66666667 0.33333333 0.20479633 1.0
Co Co10 1 0.33333333 0.66666667 0.04545667 1.0
Co Co11 1 0.00000000 0.00000000 0.12853700 1.0
Co Co12 1 0.33333333 0.66666667 0.28787667 1.0
Co Co13 1 0.33333333 0.66666667 0.53812967 1.0
Co Co14 1 0.00000000 0.00000000 0.37879000 1.0
Co Co15 1 0.66666667 0.33333333 0.46187033 1.0
Co Co16 1 0.00000000 0.00000000 0.62121000 1.0
Co Co17 1 0.00000000 0.00000000 0.87146300 1.0
Co Co18 1 0.66666667 0.33333333 0.71212333 1.0
Co Co19 1 0.33333333 0.66666667 0.79520367 1.0
Co Co20 1 0.66666667 0.33333333 0.95454333 1.0
Si Si21 1 0.33333333 0.66666667 0.16666667 1.0
Si Si22 1 1.00000000 1.00000000 0.50000000 1.0
Si Si23 1 0.66666667 0.33333333 0.83333333 1.0
|
[
[
0,
0,
0
],
[
1.4033913567002734,
0.859410701489866,
2.2981935970061476
],
[
4.186873844741212,
2.563963480877492,
6.971849171787229
],
[
4.871709283243803,
2.9833439350884055,
4.7007927931690645
],
[
2.1175365556540204,
1.2967399065389316,
6.882070432617644
],
[
0.7185559181976844,
0.44003024727895307,
4.569249975624315
],
[
3.4727286457874658,
2.126634275828427,
2.387972336175734
],
[
2.795132600720743,
1.7116870911836788,
4.63502138439669
]
] |
[
[
3.8433378620272576,
0,
1.1589561543966893
],
[
1.7469273394142286,
3.4233741823673576,
1.1589561543966893
],
[
0,
0,
6.95213046
]
] |
[
31,
26,
26,
27,
27,
27,
27,
14
] |
[
1,
1,
1
] | -0.304849
| 0
| 0
| 166
| 166
|
[
"Co",
"Fe",
"Ga",
"Si"
] |
mp-555549
|
mp-555549
|
BaMo(PO4)2
|
# generated using pymatgen
data_BaMo(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97787392
_cell_length_b 4.97787392
_cell_length_c 7.98541635
_cell_angle_alpha 86.27425093
_cell_angle_beta 86.27425093
_cell_angle_gamma 65.14874420
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMo(PO4)2
_chemical_formula_sum 'Ba1 Mo1 P2 O8'
_cell_volume 179.01523634
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Mo Mo1 1 0.00000000 0.00000000 0.50000000 1
P P2 1 0.36770700 0.36770700 0.28834100 1
P P3 1 0.63229300 0.63229300 0.71165900 1
O O4 1 0.29047900 0.76667300 0.68932500 1
O O5 1 0.68882400 0.68882400 0.88847500 1
O O6 1 0.70952100 0.23332700 0.31067500 1
O O7 1 0.23402800 0.23402800 0.43463500 1
O O8 1 0.76597200 0.76597200 0.56536500 1
O O9 1 0.23332700 0.70952100 0.31067500 1
O O10 1 0.31117600 0.31117600 0.11152500 1
O O11 1 0.76667300 0.29047900 0.68932500 1
|
# generated using pymatgen
data_BaMo(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38964200
_cell_length_b 5.36011400
_cell_length_c 7.98541635
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.42251469
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMo(PO4)2
_chemical_formula_sum 'Ba2 Mo2 P4 O16'
_cell_volume 358.03047282
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo2 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo3 1 0.50000000 0.50000000 0.50000000 1.0
P P4 1 0.63229300 0.00000000 0.28834100 1.0
P P5 1 0.36770700 0.00000000 0.71165900 1.0
P P6 1 0.13229300 0.50000000 0.28834100 1.0
P P7 1 0.86770700 0.50000000 0.71165900 1.0
O O8 1 0.47142400 0.23809700 0.68932500 1.0
O O9 1 0.31117600 0.00000000 0.88847500 1.0
O O10 1 0.52857600 0.76190300 0.31067500 1.0
O O11 1 0.76597200 0.00000000 0.43463500 1.0
O O12 1 0.23402800 0.00000000 0.56536500 1.0
O O13 1 0.52857600 0.23809700 0.31067500 1.0
O O14 1 0.68882400 0.00000000 0.11152500 1.0
O O15 1 0.47142400 0.76190300 0.68932500 1.0
O O16 1 0.97142400 0.73809700 0.68932500 1.0
O O17 1 0.81117600 0.50000000 0.88847500 1.0
O O18 1 0.02857600 0.26190300 0.31067500 1.0
O O19 1 0.26597200 0.50000000 0.43463500 1.0
O O20 1 0.73402800 0.50000000 0.56536500 1.0
O O21 1 0.02857600 0.73809700 0.31067500 1.0
O O22 1 0.18882400 0.50000000 0.11152500 1.0
O O23 1 0.97142400 0.26190300 0.68932500 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.992708175
],
[
4.453076262107638,
2.8535517870167517,
6.091944097363177
],
[
2.5896654132037105,
1.6594695290768189,
2.5404044235426
],
[
2.6315492957426345,
3.2020833972160263,
2.7858485762733354
],
[
2.191532183556684,
1.4043439210567323,
1.091883323647526
],
[
4.411192379568714,
1.3109379188775443,
5.846499944632442
],
[
5.394542926521584,
3.4568479635308247,
5.01020684353079
],
[
1.648198748789764,
1.0561733525627457,
3.6221416773749873
],
[
3.0340560679700284,
3.4600115914734055,
5.846499944632442
],
[
4.851209491754664,
3.1086773950368367,
7.540465197258252
],
[
4.00868560734132,
1.0530097246201642,
2.7858485762733354
]
] |
[
[
4.967353264564335,
0,
0.32346608545288846
],
[
2.0753884107470135,
4.51302131609357,
0.32346608545288846
],
[
0,
0,
7.98541635
]
] |
[
56,
42,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.812598
| 2.1366
| 0.000835
| 12
| 12
|
[
"Ba",
"Mo",
"O",
"P"
] |
mp-571561
|
mp-571561
|
Sm(NiSn)2
|
# generated using pymatgen
data_Sm(NiSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10263951
_cell_length_b 6.10263951
_cell_length_c 6.10263951
_cell_angle_alpha 137.77606311
_cell_angle_beta 137.77606311
_cell_angle_gamma 61.24614190
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(NiSn)2
_chemical_formula_sum 'Sm1 Ni2 Sn2'
_cell_volume 101.49626098
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.25000000 0.75000000 0.50000000 1
Ni Ni2 1 0.75000000 0.25000000 0.50000000 1
Sn Sn3 1 0.36531400 0.36531400 0.00000000 1
Sn Sn4 1 0.63468600 0.63468600 0.00000000 1
|
# generated using pymatgen
data_Sm(NiSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39624000
_cell_length_b 4.39624000
_cell_length_c 10.50309400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(NiSn)2
_chemical_formula_sum 'Sm2 Ni4 Sn4'
_cell_volume 202.99252214
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni3 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.25000000 1.0
Sn Sn6 1 0.00000000 0.00000000 0.63468600 1.0
Sn Sn7 1 0.50000000 0.50000000 0.86531400 1.0
Sn Sn8 1 0.50000000 0.50000000 0.13468600 1.0
Sn Sn9 1 0.00000000 0.00000000 0.36531400 1.0
|
[
[
0,
0,
0
],
[
0.5667410114732832,
3.041495648068288,
1.4678306664044265
],
[
2.923018313910633,
1.0138318826894293,
1.4678306659340896
],
[
1.2748579381932998,
1.4814679215712252,
3.301817833918053
],
[
2.214901387190616,
2.573859609186493,
-0.3661565015795362
]
] |
[
[
4.101156965129308,
0,
-1.583489089301078
],
[
-0.6113976397453916,
4.055327530757718,
-1.5834890883604045
],
[
0,
0,
6.1026395099999995
]
] |
[
62,
28,
28,
50,
50
] |
[
1,
1,
1
] | -0.463833
| 0
| 0.054934
| 139
| 139
|
[
"Ni",
"Sm",
"Sn"
] |
mp-2947
|
mp-2947
|
SmB2Rh3
|
# generated using pymatgen
data_SmB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47831392
_cell_length_b 5.47831392
_cell_length_c 3.13594600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999902
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmB2Rh3
_chemical_formula_sum 'Sm1 B2 Rh3'
_cell_volume 81.50664949
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.33333300 0.66666700 0.00000000 1
B B2 1 0.66666700 0.33333300 0.00000000 1
Rh Rh3 1 0.50000000 0.00000000 0.50000000 1
Rh Rh4 1 0.50000000 0.50000000 0.50000000 1
Rh Rh5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_SmB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47831392
_cell_length_b 5.47831392
_cell_length_c 3.13594600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmB2Rh3
_chemical_formula_sum 'Sm1 B2 Rh3'
_cell_volume 81.50664872
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.33333333 0.66666667 0.00000000 1.0
B B2 1 0.66666667 0.33333333 0.00000000 1.0
Rh Rh3 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh4 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh5 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.2109403091684833e-15,
3.1629060476513815,
-5.4099059991825854e-8
],
[
3.1359460000000006,
1.5814530238256914,
2.7391569329504697
],
[
1.567973000000001,
2.3721795357385367,
1.369578439425704
],
[
1.5679730000000005,
2.3721795357385362,
4.108735399425705
],
[
1.5679730000000018,
4.744359071477072,
-8.114858946158666e-8
]
] |
[
[
3.135946,
0,
1.920213115599473e-16
],
[
1.8164104637527247e-15,
4.7443590714770725,
-2.739157041148591
],
[
0,
0,
5.478313920000001
]
] |
[
62,
5,
5,
45,
45,
45
] |
[
1,
1,
1
] | -0.675637
| 0
| 0
| 191
| 191
|
[
"Sm",
"B",
"Rh"
] |
mp-1217965
|
mp-1217965
|
TaB2Mo
|
# generated using pymatgen
data_TaB2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60613886
_cell_length_b 4.60613886
_cell_length_c 3.12805000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.78231200
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaB2Mo
_chemical_formula_sum 'Ta1 B2 Mo1'
_cell_volume 43.73020936
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85389000 0.14611000 0.00000000 1
B B1 1 0.44192000 0.55808000 0.50000000 1
B B2 1 0.55962400 0.44037600 0.00000000 1
Mo Mo3 1 0.14456500 0.85543500 0.50000000 1
|
# generated using pymatgen
data_TaB2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24259400
_cell_length_b 8.62273999
_cell_length_c 3.12805000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaB2Mo
_chemical_formula_sum 'Ta2 B4 Mo2'
_cell_volume 87.46041855
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14611000 0.00000000 1.0
Ta Ta1 1 0.50000000 0.64611000 0.00000000 1.0
B B2 1 0.50000000 0.05808000 0.50000000 1.0
B B3 1 0.00000000 0.44037600 0.00000000 1.0
B B4 1 0.00000000 0.55808000 0.50000000 1.0
B B5 1 0.50000000 0.94037600 0.00000000 1.0
Mo Mo6 1 0.50000000 0.35543500 0.50000000 1.0
Mo Mo7 1 0.00000000 0.85543500 0.50000000 1.0
|
[
[
3.12805,
0.4434562536263432,
1.1792435243120656
],
[
1.5640250000000002,
1.6938201767421104,
-0.10191446709001648
],
[
3.12805,
1.3365785445688494,
3.5542436949041836
],
[
1.5640250000000004,
2.5963178449171926,
2.2980168050461427
]
] |
[
[
3.12805,
0,
1.9153782100364392e-16
],
[
4.880788759135376e-16,
3.0350848923848015,
-1.1413481168786137
],
[
0,
0,
4.60613886
]
] |
[
73,
5,
5,
42
] |
[
1,
1,
1
] | -0.663258
| 0
| 0
| 38
| 38
|
[
"B",
"Mo",
"Ta"
] |
mp-1224508
|
mp-1224508
|
Hf4(Ru4C)3
|
# generated using pymatgen
data_Hf4(Ru4C)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08195200
_cell_length_b 4.08195200
_cell_length_c 15.97956300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf4(Ru4C)3
_chemical_formula_sum 'Hf4 Ru12 C3'
_cell_volume 266.25678600
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88226100 1
Hf Hf1 1 0.00000000 0.00000000 0.11773900 1
Hf Hf2 1 0.00000000 0.00000000 0.37301100 1
Hf Hf3 1 0.00000000 0.00000000 0.62698900 1
Ru Ru4 1 0.50000000 0.50000000 0.88407200 1
Ru Ru5 1 0.50000000 0.50000000 0.11592800 1
Ru Ru6 1 0.50000000 0.50000000 0.37285000 1
Ru Ru7 1 0.50000000 0.50000000 0.62715000 1
Ru Ru8 1 0.50000000 0.00000000 0.00000000 1
Ru Ru9 1 0.50000000 0.00000000 0.24902900 1
Ru Ru10 1 0.50000000 0.00000000 0.50000000 1
Ru Ru11 1 0.50000000 0.00000000 0.75097100 1
Ru Ru12 1 0.00000000 0.50000000 0.00000000 1
Ru Ru13 1 0.00000000 0.50000000 0.24902900 1
Ru Ru14 1 0.00000000 0.50000000 0.50000000 1
Ru Ru15 1 0.00000000 0.50000000 0.75097100 1
C C16 1 0.50000000 0.50000000 0.23911600 1
C C17 1 0.50000000 0.50000000 0.50000000 1
C C18 1 0.50000000 0.50000000 0.76088400 1
|
# generated using pymatgen
data_Hf4(Ru4C)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08195200
_cell_length_b 4.08195200
_cell_length_c 15.97956300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf4(Ru4C)3
_chemical_formula_sum 'Hf4 Ru12 C3'
_cell_volume 266.25678600
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88226100 1.0
Hf Hf1 1 0.00000000 0.00000000 0.11773900 1.0
Hf Hf2 1 0.00000000 0.00000000 0.37301100 1.0
Hf Hf3 1 0.00000000 0.00000000 0.62698900 1.0
Ru Ru4 1 0.50000000 0.50000000 0.88407200 1.0
Ru Ru5 1 0.50000000 0.50000000 0.11592800 1.0
Ru Ru6 1 0.50000000 0.50000000 0.37285000 1.0
Ru Ru7 1 0.50000000 0.50000000 0.62715000 1.0
Ru Ru8 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru9 1 0.50000000 0.00000000 0.24902900 1.0
Ru Ru10 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru11 1 0.50000000 0.00000000 0.75097100 1.0
Ru Ru12 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.24902900 1.0
Ru Ru14 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru15 1 0.00000000 0.50000000 0.75097100 1.0
C C16 1 0.50000000 0.50000000 0.23911600 1.0
C C17 1 0.50000000 0.50000000 0.50000000 1.0
C C18 1 0.50000000 0.50000000 0.76088400 1.0
|
[
[
0,
0,
14.098145231943
],
[
0,
0,
1.8814177680570001
],
[
0,
0,
5.960552774193
],
[
0,
0,
10.019010225807001
],
[
2.040976,
2.040976,
14.127084220536
],
[
2.040976,
2.040976,
1.8524787794640003
],
[
2.040976,
2.040976,
5.957980064550001
],
[
2.040976,
2.040976,
10.02158293545
],
[
2.040976,
0,
1.2497373627682842e-16
],
[
2.040976,
0,
3.9793745943270005
],
[
2.040976,
0,
7.9897815
],
[
2.040976,
0,
12.000188405673
],
[
-1.2497373627682842e-16,
2.040976,
1.2497373627682842e-16
],
[
-1.2497373627682842e-16,
2.040976,
3.9793745943270005
],
[
-1.2497373627682842e-16,
2.040976,
7.9897815
],
[
-1.2497373627682842e-16,
2.040976,
12.000188405673
],
[
2.040976,
2.040976,
3.8209691863080004
],
[
2.040976,
2.040976,
7.9897815
],
[
2.040976,
2.040976,
12.158593813692
]
] |
[
[
4.081952,
0,
2.4994747255365685e-16
],
[
-2.4994747255365685e-16,
4.081952,
2.4994747255365685e-16
],
[
0,
0,
15.979563
]
] |
[
72,
72,
72,
72,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
6,
6,
6
] |
[
1,
1,
1
] | -0.353675
| 0
| 0.029887
| 123
| 123
|
[
"C",
"Hf",
"Ru"
] |
mp-2760
|
mp-2760
|
Nb6C5
|
# generated using pymatgen
data_Nb6C5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51006217
_cell_length_b 5.51006217
_cell_length_c 5.51213825
_cell_angle_alpha 80.28765697
_cell_angle_beta 80.28765697
_cell_angle_gamma 119.86766447
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6C5
_chemical_formula_sum 'Nb6 C5'
_cell_volume 136.64958725
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73556500 0.73556500 0.73558100 1
Nb Nb1 1 0.26443500 0.26443500 0.26441900 1
Nb Nb2 1 0.08309100 0.43628000 0.74632800 1
Nb Nb3 1 0.56372000 0.91690900 0.25367200 1
Nb Nb4 1 0.91690900 0.56372000 0.25367200 1
Nb Nb5 1 0.43628000 0.08309100 0.74632800 1
C C6 1 0.50000000 0.50000000 0.50000000 1
C C7 1 0.66481100 0.33518900 0.00000000 1
C C8 1 0.33518900 0.66481100 0.00000000 1
C C9 1 0.83324200 0.16675800 0.50000000 1
C C10 1 0.16675800 0.83324200 0.50000000 1
|
# generated using pymatgen
data_Nb6C5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52108000
_cell_length_b 9.53733800
_cell_length_c 5.51213825
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.67778032
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6C5
_chemical_formula_sum 'Nb12 C10'
_cell_volume 273.29917448
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26443500 0.00000000 0.73558100 1.0
Nb Nb1 1 0.73556500 0.00000000 0.26441900 1.0
Nb Nb2 1 0.74031450 0.17659450 0.74632800 1.0
Nb Nb3 1 0.25968550 0.17659450 0.25367200 1.0
Nb Nb4 1 0.25968550 0.82340550 0.25367200 1.0
Nb Nb5 1 0.74031450 0.82340550 0.74632800 1.0
Nb Nb6 1 0.76443500 0.50000000 0.73558100 1.0
Nb Nb7 1 0.23556500 0.50000000 0.26441900 1.0
Nb Nb8 1 0.24031450 0.67659450 0.74632800 1.0
Nb Nb9 1 0.75968550 0.67659450 0.25367200 1.0
Nb Nb10 1 0.75968550 0.32340550 0.25367200 1.0
Nb Nb11 1 0.24031450 0.32340550 0.74632800 1.0
C C12 1 0.50000000 0.00000000 0.50000000 1.0
C C13 1 0.50000000 0.83518900 0.00000000 1.0
C C14 1 0.50000000 0.16481100 0.00000000 1.0
C C15 1 0.50000000 0.66675800 0.50000000 1.0
C C16 1 0.50000000 0.33324200 0.50000000 1.0
C C17 1 0.00000000 0.50000000 0.50000000 1.0
C C18 1 0.00000000 0.33518900 0.00000000 1.0
C C19 1 0.00000000 0.66481100 0.00000000 1.0
C C20 1 0.00000000 0.16675800 0.50000000 1.0
C C21 1 0.00000000 0.83324200 0.50000000 1.0
|
[
[
0.657936905891903,
1.2070364304092,
3.563009367043286
],
[
1.8301486572593577,
3.357550066874443,
0.09001492667269573
],
[
3.3207838757009096,
2.573148700248735,
2.737534096856574
],
[
2.124937799569082,
0.3792760566457958,
0.9154901968594066
],
[
-0.8326983125496489,
1.9914377970349078,
0.9154901968594067
],
[
0.36314776358217876,
4.185310440637847,
2.737534096856574
],
[
1.2440427815756305,
2.2822932486418215,
1.8265121468579903
],
[
-0.13609919700920758,
3.0345873138456363,
-0.9295569781420092
],
[
2.6241847601604684,
1.529999183438007,
4.582581271857991
],
[
-1.5465553776951018,
3.8034051821696173,
1.8265121468579903
],
[
4.034640940846362,
0.7611813151140255,
1.8265121468579903
]
] |
[
[
5.43108727067174,
0,
-0.9295569781420093
],
[
-2.943001707520479,
4.564586497283643,
-0.9295569781420093
],
[
0,
0,
5.51213825
]
] |
[
41,
41,
41,
41,
41,
41,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.545454
| 0
| 0
| 12
| 12
|
[
"Nb",
"C"
] |
mp-1164
|
mp-1164
|
ThC
|
# generated using pymatgen
data_ThC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78627680
_cell_length_b 3.78627680
_cell_length_c 3.78627680
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThC
_chemical_formula_sum 'Th1 C1'
_cell_volume 38.38151232
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
C C1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_ThC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35460400
_cell_length_b 5.35460400
_cell_length_c 5.35460400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThC
_chemical_formula_sum 'Th4 C4'
_cell_volume 153.52604940
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.00000000 0.50000000 0.50000000 1.0
Th Th2 1 0.50000000 0.00000000 0.50000000 1.0
Th Th3 1 0.50000000 0.50000000 0.00000000 1.0
C C4 1 0.00000000 0.50000000 0.00000000 1.0
C C5 1 0.00000000 0.00000000 0.50000000 1.0
C C6 1 0.50000000 0.50000000 0.50000000 1.0
C C7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.186007929706435,
1.545741030822986,
3.7862768000000004
]
] |
[
[
3.2790118945596523,
0,
1.8931384000000004
],
[
1.0930039648532175,
3.091482061645971,
1.8931384000000002
],
[
0,
0,
3.7862767999999996
]
] |
[
90,
6
] |
[
1,
1,
1
] | -0.276342
| 0
| 0
| 225
| 225
|
[
"Th",
"C"
] |
mp-1207018
|
mp-1207018
|
TbFeSi2
|
# generated using pymatgen
data_TbFeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95061500
_cell_length_b 4.28490200
_cell_length_c 7.95105298
_cell_angle_alpha 76.90624843
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbFeSi2
_chemical_formula_sum 'Tb2 Fe2 Si4'
_cell_volume 131.09602057
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.25000000 0.59582600 0.79485600 1
Tb Tb1 1 0.75000000 0.40417400 0.20514400 1
Fe Fe2 1 0.25000000 0.88287500 0.39102400 1
Fe Fe3 1 0.75000000 0.11712500 0.60897600 1
Si Si4 1 0.25000000 0.95977700 0.09769500 1
Si Si5 1 0.75000000 0.04022300 0.90230500 1
Si Si6 1 0.25000000 0.32936900 0.49246900 1
Si Si7 1 0.75000000 0.67063100 0.50753100 1
|
# generated using pymatgen
data_TbFeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28490200
_cell_length_b 3.95061500
_cell_length_c 7.95105298
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.09375157
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbFeSi2
_chemical_formula_sum 'Tb2 Fe2 Si4'
_cell_volume 131.09602060
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.59582600 0.25000000 0.20514400 1.0
Tb Tb1 1 0.40417400 0.75000000 0.79485600 1.0
Fe Fe2 1 0.88287500 0.25000000 0.60897600 1.0
Fe Fe3 1 0.11712500 0.75000000 0.39102400 1.0
Si Si4 1 0.95977700 0.25000000 0.90230500 1.0
Si Si5 1 0.04022300 0.75000000 0.09769500 1.0
Si Si6 1 0.32936900 0.25000000 0.50753100 1.0
Si Si7 1 0.67063100 0.75000000 0.49246900 1.0
|
[
[
2.96296125,
1.6868191615379946,
5.927600966481235
],
[
0.9876537499999999,
2.4866782963340963,
1.052728510795568
],
[
2.96296125,
0.48882088975326876,
2.9953565501950656
],
[
0.9876537499999998,
3.684676568118822,
3.9849729270817376
],
[
2.96296125,
0.16787058824798867,
0.737732709431065
],
[
0.9876537499999998,
4.005626869624102,
6.242596767845739
],
[
2.96296125,
2.798876773670218,
3.2646498366528602
],
[
0.9876537499999999,
1.3746206842018727,
3.715679640623944
]
] |
[
[
3.950615,
0,
2.41905400720676e-16
],
[
-2.555530151516336e-16,
4.173497457872091,
-0.9707235027231977
],
[
0,
0,
7.95105298
]
] |
[
65,
65,
26,
26,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.686485
| 0
| 0
| 11
| 11
|
[
"Fe",
"Si",
"Tb"
] |
mp-28235
|
mp-28235
|
Tl(CuO)2
|
# generated using pymatgen
data_Tl(CuO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15367891
_cell_length_b 6.15367891
_cell_length_c 6.15367891
_cell_angle_alpha 126.05821366
_cell_angle_beta 119.61614236
_cell_angle_gamma 85.25083164
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl(CuO)2
_chemical_formula_sum 'Tl2 Cu4 O4'
_cell_volume 156.42851463
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14394500 0.89394500 0.25000000 1
Tl Tl1 1 0.85605500 0.10605500 0.75000000 1
Cu Cu2 1 0.50000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
Cu Cu4 1 0.50000000 0.50000000 0.00000000 1
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1
O O6 1 0.76370100 0.29889900 0.46480200 1
O O7 1 0.23629900 0.70110100 0.53519800 1
O O8 1 0.66590300 0.70110100 0.96480200 1
O O9 1 0.33409700 0.29889900 0.03519800 1
|
# generated using pymatgen
data_Tl(CuO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58185200
_cell_length_b 6.18934800
_cell_length_c 9.05571400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl(CuO)2
_chemical_formula_sum 'Tl4 Cu8 O8'
_cell_volume 312.85702941
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.75000000 0.89394500 1.0
Tl Tl1 1 0.00000000 0.25000000 0.10605500 1.0
Tl Tl2 1 0.50000000 0.25000000 0.39394500 1.0
Tl Tl3 1 0.50000000 0.75000000 0.60605500 1.0
Cu Cu4 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu5 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu6 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu7 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu8 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu9 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu10 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.50000000 1.0
O O12 1 0.00000000 0.53519800 0.29889900 1.0
O O13 1 0.00000000 0.46480200 0.70110100 1.0
O O14 1 0.50000000 0.53519800 0.20110100 1.0
O O15 1 0.50000000 0.46480200 0.79889900 1.0
O O16 1 0.50000000 0.03519800 0.79889900 1.0
O O17 1 0.50000000 0.96480200 0.20110100 1.0
O O18 1 0.00000000 0.03519800 0.70110100 1.0
O O19 1 0.00000000 0.96480200 0.29889900 1.0
|
[
[
5.011134016282877,
1.8193934779234047,
8.6137687780072
],
[
1.5475829942985235,
3.2904729132897645,
3.1125580031391746
],
[
4.0713403805266335,
5.10986639121317,
7.383696884821175
],
[
4.974753260109533,
8.41632692399999e-18,
5.6084203373509025
],
[
3.2793585052906997,
2.554933195606585,
5.863163390573188
],
[
4.0713403805266335,
5.10986639121317,
10.460536340120674
],
[
1.7497331127880131,
0.8477421639014381,
2.7153173035523626
],
[
4.808983897793386,
4.26212422731173,
9.011009477594012
],
[
3.905497310379235,
1.3474768772293044,
4.632751956914892
],
[
2.6532197002021642,
3.762389513983865,
7.093574824231484
]
] |
[
[
4.974753260109533,
0,
2.531580882051404
],
[
1.5839637504718669,
5.10986639121317,
3.0410669884959747
],
[
0,
0,
6.153678910598997
]
] |
[
81,
81,
29,
29,
29,
29,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.832048
| 0
| 0
| 74
| 74
|
[
"Cu",
"O",
"Tl"
] |
mp-1095172
|
mp-1095172
|
CsNdS2
|
# generated using pymatgen
data_CsNdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25109366
_cell_length_b 4.25109366
_cell_length_c 16.14580700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999464
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNdS2
_chemical_formula_sum 'Cs2 Nd2 S4'
_cell_volume 252.69215428
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.33333300 0.66666700 0.25000000 1
Cs Cs1 1 0.66666700 0.33333300 0.75000000 1
Nd Nd2 1 0.00000000 0.00000000 0.50000000 1
Nd Nd3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.33333300 0.66666700 0.90640800 1
S S5 1 0.66666700 0.33333300 0.09359200 1
S S6 1 0.66666700 0.33333300 0.40640800 1
S S7 1 0.33333300 0.66666700 0.59359200 1
|
# generated using pymatgen
data_CsNdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25109366
_cell_length_b 4.25109366
_cell_length_c 16.14580700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNdS2
_chemical_formula_sum 'Cs2 Nd2 S4'
_cell_volume 252.69214116
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.33333333 0.66666667 0.25000000 1.0
Cs Cs1 1 0.66666667 0.33333333 0.75000000 1.0
Nd Nd2 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd3 1 0.00000000 0.00000000 0.00000000 1.0
S S4 1 0.33333333 0.66666667 0.90640800 1.0
S S5 1 0.66666667 0.33333333 0.09359200 1.0
S S6 1 0.66666667 0.33333333 0.40640800 1.0
S S7 1 0.33333333 0.66666667 0.59359200 1.0
|
[
[
2.125547002204089,
1.2271850013349614,
12.109355250000002
],
[
9.259955797762988e-17,
2.4543700026699224,
4.036451750000001
],
[
0,
0,
8.0729035
],
[
0,
0,
0
],
[
2.125547002204089,
1.2271850013349614,
1.511118368744001
],
[
9.259955797762988e-17,
2.4543700026699224,
14.634688631256001
],
[
9.259955797762988e-17,
2.4543700026699224,
9.584021868744001
],
[
2.125547002204089,
1.2271850013349614,
6.561785131256001
]
] |
[
[
4.251094004408179,
0,
1.2042369219766324e-15
],
[
-2.12554700220409,
3.681555004004885,
2.6030441217973036e-16
],
[
0,
0,
16.145807
]
] |
[
55,
55,
60,
60,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.047144
| 2.2669
| 0
| 194
| 194
|
[
"Cs",
"Nd",
"S"
] |
mp-1216719
|
mp-1216719
|
U2TeSe
|
# generated using pymatgen
data_U2TeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07142803
_cell_length_b 7.07142803
_cell_length_c 7.07142794
_cell_angle_alpha 35.32055733
_cell_angle_beta 35.32055733
_cell_angle_gamma 35.32055612
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2TeSe
_chemical_formula_sum 'U2 Te1 Se1'
_cell_volume 105.59304524
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26002400 0.26002400 0.26002400 1
U U1 1 0.73997600 0.73997600 0.73997600 1
Te Te2 1 0.50000000 0.50000000 0.50000000 1
Se Se3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_U2TeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29055405
_cell_length_b 4.29055405
_cell_length_c 19.87005996
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2TeSe
_chemical_formula_sum 'U6 Te3 Se3'
_cell_volume 316.77913234
_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
U U0 1 0.33333333 0.66666667 0.92669067 1.0
U U1 1 0.00000000 0.00000000 0.73997600 1.0
U U2 1 0.00000000 0.00000000 0.26002400 1.0
U U3 1 0.66666667 0.33333333 0.07330933 1.0
U U4 1 0.66666667 0.33333333 0.59335733 1.0
U U5 1 0.33333333 0.66666667 0.40664267 1.0
Te Te6 1 0.66666667 0.33333333 0.83333333 1.0
Te Te7 1 0.33333333 0.66666667 0.16666667 1.0
Te Te8 1 1.00000000 1.00000000 0.50000000 1.0
Se Se9 1 0.00000000 0.00000000 0.00000000 1.0
Se Se10 1 0.66666667 0.33333333 0.33333333 1.0
Se Se11 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
1.5407249291299023,
0.9497158014248723,
2.232118311287286
],
[
4.3845932304626825,
2.702700134892053,
7.4425820470239685
],
[
2.962659079796292,
1.8262079681584626,
4.837350179155628
],
[
0,
0,
0
]
] |
[
[
4.088349026948353,
0,
1.3016362091556262
],
[
1.8369691326442317,
3.6524159363169253,
1.3016362091556262
],
[
0,
0,
7.07142794
]
] |
[
92,
92,
52,
34
] |
[
1,
1,
1
] | -0.941179
| 0
| 0.044978
| 166
| 166
|
[
"Se",
"Te",
"U"
] |
mp-557399
|
mp-557399
|
KSnSO4F
|
# generated using pymatgen
data_KSnSO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24680100
_cell_length_b 7.21004542
_cell_length_c 7.37187217
_cell_angle_alpha 106.92953166
_cell_angle_beta 102.57797973
_cell_angle_gamma 109.87224821
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSnSO4F
_chemical_formula_sum 'K2 Sn2 S2 O8 F2'
_cell_volume 279.59806186
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69114800 0.33890900 0.12997600 1
K K1 1 0.30885200 0.66109100 0.87002400 1
Sn Sn2 1 0.86339200 0.94218600 0.70787400 1
Sn Sn3 1 0.13660800 0.05781400 0.29212600 1
S S4 1 0.67007600 0.36188600 0.66007000 1
S S5 1 0.32992400 0.63811400 0.33993000 1
O O6 1 0.51658400 0.64061900 0.24709400 1
O O7 1 0.48341600 0.35938100 0.75290600 1
O O8 1 0.18112000 0.41923500 0.32638700 1
O O9 1 0.15813200 0.71068400 0.23835200 1
O O10 1 0.54834800 0.21118200 0.43725700 1
O O11 1 0.45165200 0.78881800 0.56274300 1
O O12 1 0.81888000 0.58076500 0.67361300 1
O O13 1 0.84186800 0.28931600 0.76164800 1
F F14 1 0.23617200 0.02421300 0.03321600 1
F F15 1 0.76382800 0.97578700 0.96678400 1
|
# generated using pymatgen
data_KSnSO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24680100
_cell_length_b 7.21004542
_cell_length_c 7.37187217
_cell_angle_alpha 106.92953166
_cell_angle_beta 102.57797973
_cell_angle_gamma 109.87224821
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSnSO4F
_chemical_formula_sum 'K2 Sn2 S2 O8 F2'
_cell_volume 279.59806207
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69114800 0.33890900 0.12997600 1.0
K K1 1 0.30885200 0.66109100 0.87002400 1.0
Sn Sn2 1 0.86339200 0.94218600 0.70787400 1.0
Sn Sn3 1 0.13660800 0.05781400 0.29212600 1.0
S S4 1 0.67007600 0.36188600 0.66007000 1.0
S S5 1 0.32992400 0.63811400 0.33993000 1.0
O O6 1 0.51658400 0.64061900 0.24709400 1.0
O O7 1 0.48341600 0.35938100 0.75290600 1.0
O O8 1 0.18112000 0.41923500 0.32638700 1.0
O O9 1 0.15813200 0.71068400 0.23835200 1.0
O O10 1 0.54834800 0.21118200 0.43725700 1.0
O O11 1 0.45165200 0.78881800 0.56274300 1.0
O O12 1 0.81888000 0.58076500 0.67361300 1.0
O O13 1 0.84186800 0.28931600 0.76164800 1.0
F F14 1 0.23617200 0.02421300 0.03321600 1.0
F F15 1 0.76382800 0.97578700 0.96678400 1.0
|
[
[
3.204038097531337,
2.1082967503006222,
-0.6935898320315568
],
[
-0.08674465080810102,
4.112537604350987,
4.605576188648621
],
[
2.456672596011343,
5.86118303727178,
2.0656884244036267
],
[
0.6606208507118931,
0.3596513173798281,
1.8462979322134374
],
[
3.007102634606671,
2.251232861267452,
3.194619825503803
],
[
0.11019081211656508,
3.969601493384156,
0.7173665311132621
],
[
1.2407707664725436,
3.9851846834425593,
-0.2261916588602988
],
[
1.8765226802506922,
2.2356496712090497,
4.138178015477362
],
[
-0.1448803189141762,
2.6079914906723674,
1.2794987837414649
],
[
-1.1534332555782343,
4.421047442501224,
0.049881490602869734
],
[
2.713977269025993,
1.313728240684036,
2.034071876307179
],
[
0.403316177697242,
4.907106113967573,
1.8779144803098855
],
[
3.262173765637412,
3.612842863979241,
2.632487572875599
],
[
4.270726702301469,
1.7997869121503849,
3.8621048660141946
],
[
1.3677678418924502,
0.15062506222917937,
-0.12724945216792544
],
[
1.7495256048307852,
6.070209292422429,
4.03923580878499
]
] |
[
[
6.096881074485823,
0,
-1.3603543278049266
],
[
-2.9795876277625872,
6.2208343546516085,
-2.0995314855780087
],
[
0,
0,
7.37187217
]
] |
[
19,
19,
50,
50,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -2.260416
| 4.0022
| 0
| 2
| 2
|
[
"F",
"K",
"O",
"S",
"Sn"
] |
mp-770778
|
mp-770778
|
VCrO3
|
# generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12699320
_cell_length_b 5.50420760
_cell_length_c 9.07178531
_cell_angle_alpha 85.16912755
_cell_angle_beta 73.64462869
_cell_angle_gamma 117.82293285
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrO3
_chemical_formula_sum 'V4 Cr4 O12'
_cell_volume 210.11673510
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.15106200 0.37095100 0.07578900 1
V V1 1 0.35384300 0.87705000 0.17469000 1
V V2 1 0.34991700 0.37679000 0.67561400 1
V V3 1 0.85062700 0.12879700 0.42456500 1
Cr Cr4 1 0.14915300 0.87716800 0.57501700 1
Cr Cr5 1 0.65088300 0.62713500 0.32526900 1
Cr Cr6 1 0.64991100 0.12487200 0.82506800 1
Cr Cr7 1 0.84943700 0.62139200 0.92488100 1
O O8 1 0.05115400 0.52725800 0.72321800 1
O O9 1 0.04986900 0.02514400 0.22307500 1
O O10 1 0.44464100 0.87354400 0.37503400 1
O O11 1 0.55647600 0.62370000 0.12535400 1
O O12 1 0.25052600 0.77305800 0.97346400 1
O O13 1 0.25048700 0.27629900 0.47246700 1
O O14 1 0.74971400 0.72493500 0.52705000 1
O O15 1 0.74963900 0.22417900 0.02478700 1
O O16 1 0.44914000 0.37311300 0.87604400 1
O O17 1 0.55139400 0.12510500 0.62552200 1
O O18 1 0.94648900 0.97248900 0.77628600 1
O O19 1 0.94564100 0.47701900 0.27680600 1
|
# generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12699320
_cell_length_b 5.49904402
_cell_length_c 9.07178531
_cell_angle_alpha 69.70608321
_cell_angle_beta 73.64462869
_cell_angle_gamma 62.27918246
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrO3
_chemical_formula_sum 'V4 Cr4 O12'
_cell_volume 210.11673526
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.78011100 0.37095100 0.07578900 1.0
V V1 1 0.47679300 0.87705000 0.17469000 1.0
V V2 1 0.97312700 0.37679000 0.67561400 1.0
V V3 1 0.72183000 0.12879700 0.42456500 1.0
Cr Cr4 1 0.27198500 0.87716800 0.57501700 1.0
Cr Cr5 1 0.02374800 0.62713500 0.32526900 1.0
Cr Cr6 1 0.52503900 0.12487200 0.82506800 1.0
Cr Cr7 1 0.22804500 0.62139200 0.92488100 1.0
O O8 1 0.52389600 0.52725800 0.72321800 1.0
O O9 1 0.02472500 0.02514400 0.22307500 1.0
O O10 1 0.57109700 0.87354400 0.37503400 1.0
O O11 1 0.93277600 0.62370000 0.12535400 1.0
O O12 1 0.47746800 0.77305800 0.97346400 1.0
O O13 1 0.97418800 0.27629900 0.47246700 1.0
O O14 1 0.02477900 0.72493500 0.52705000 1.0
O O15 1 0.52546000 0.22417900 0.02478700 1.0
O O16 1 0.07602700 0.37311300 0.87604400 1.0
O O17 1 0.42628900 0.12510500 0.62552200 1.0
O O18 1 0.97400000 0.97248900 0.77628600 1.0
O O19 1 0.46862200 0.47701900 0.27680600 1.0
|
[
[
2.542272279413054,
2.5684368761801992,
1.4802860246119776
],
[
5.107551511442523,
4.4021724907035304,
2.932839913926473
],
[
2.561152547994424,
4.399089957923674,
7.353004668241997
],
[
2.5684042486538536,
2.0734582465809415,
4.403114182876925
],
[
5.133505631640751,
2.543159178911643,
5.880452128796847
],
[
5.126958647299077,
0.22095817799709483,
2.943123725860651
],
[
2.563144704066311,
0.2323969743368045,
7.357931333600469
],
[
5.118165753986302,
2.10636799790083,
8.831225165368505
],
[
4.357808819741011,
3.4795667157974317,
7.4838631397952255
],
[
6.922826988018634,
3.4900445418277597,
3.0729330974364784
],
[
4.120663562491685,
3.4883779314844334,
4.412811642078893
],
[
0.9864243748325578,
1.1649838418282832,
1.4745046508772122
],
[
3.327260539927482,
1.176738319235811,
8.966158634717539
],
[
0.7748418771563349,
1.16632084399786,
4.539130322557185
],
[
6.912918990384498,
3.4725613815130885,
5.750880478372819
],
[
4.353651865590454,
3.4865766924504205,
1.3203810539958567
],
[
6.657403168180419,
3.4856900000393467,
8.835814404429637
],
[
3.5791568094495734,
1.157681395950701,
5.8886401202183345
],
[
0.7757827352745138,
1.16627906268006,
7.221206847253979
],
[
3.3539372812534474,
1.142835101026028,
2.8054336610486565
]
] |
[
[
5.126992821067233,
0,
0.0019711852516434694
],
[
2.5573924646303747,
4.642368644362866,
1.4654836320500395
],
[
0,
0,
8.82791841019375
]
] |
[
23,
23,
23,
23,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.437595
| 1.3901
| 0.012973
| 1
| 1
|
[
"Cr",
"O",
"V"
] |
mp-1185132
|
mp-1185132
|
LaPr3
|
# generated using pymatgen
data_LaPr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46467519
_cell_length_b 6.46467519
_cell_length_c 6.46467519
_cell_angle_alpha 131.69641663
_cell_angle_beta 131.69641663
_cell_angle_gamma 70.70892849
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPr3
_chemical_formula_sum 'La1 Pr3'
_cell_volume 147.55283442
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Pr Pr1 1 0.75000000 0.25000000 0.50000000 1
Pr Pr2 1 0.25000000 0.75000000 0.50000000 1
Pr Pr3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_LaPr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29011400
_cell_length_b 5.29011400
_cell_length_c 10.54502200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPr3
_chemical_formula_sum 'La2 Pr6'
_cell_volume 295.10566882
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.00000000 0.75000000 1.0
Pr Pr3 1 0.00000000 0.50000000 0.75000000 1.0
Pr Pr4 1 0.50000000 0.50000000 0.00000000 1.0
Pr Pr5 1 0.00000000 0.50000000 0.25000000 1.0
Pr Pr6 1 0.50000000 0.00000000 0.25000000 1.0
Pr Pr7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.3776399121344878,
1.182115067223296,
1.0678586914750006
],
[
0.4788351697137616,
3.546345201669889,
1.0678586916971438
],
[
1.9282375409241246,
2.364230134446592,
4.300196286586072
]
] |
[
[
4.82704228334485,
0,
-2.1644789036360708
],
[
-0.970567201496601,
4.728460268893185,
-2.1644789031917844
],
[
0,
0,
6.46467519
]
] |
[
57,
59,
59,
59
] |
[
1,
1,
1
] | 0.017328
| 0
| 0.017328
| 139
| 139
|
[
"La",
"Pr"
] |
mp-24595
|
mp-24595
|
Ca2B5H2ClO10
|
# generated using pymatgen
data_Ca2B5H2ClO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32379200
_cell_length_b 6.54845524
_cell_length_c 6.64597949
_cell_angle_alpha 73.86830226
_cell_angle_beta 61.91677229
_cell_angle_gamma 61.51572718
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2B5H2ClO10
_chemical_formula_sum 'Ca2 B5 H2 Cl1 O10'
_cell_volume 212.91580382
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89840600 0.45188900 0.44263300 1
Ca Ca1 1 0.99613500 0.00526600 0.99940600 1
B B2 1 0.52755700 0.47540800 0.13073900 1
B B3 1 0.39837000 0.32902600 0.91099600 1
B B4 1 0.93145900 0.54985000 0.97248500 1
B B5 1 0.51855100 0.88068800 0.99540200 1
B B6 1 0.28775100 0.44921500 0.57969900 1
H H7 1 0.57953200 0.97052100 0.46299100 1
H H8 1 0.82311300 0.92898400 0.50948300 1
Cl Cl9 1 0.18424500 0.98847600 0.53090400 1
O O10 1 0.77260400 0.88690800 0.41286600 1
O O11 1 0.32619100 0.45005000 0.35930900 1
O O12 1 0.41330000 0.72293800 0.04012700 1
O O13 1 0.77561900 0.42087300 0.14418900 1
O O14 1 0.59254800 0.30910500 0.97909100 1
O O15 1 0.36592100 0.10573400 0.94876600 1
O O16 1 0.48093000 0.39524700 0.65344400 1
O O17 1 0.13999700 0.50579100 0.03433400 1
O O18 1 0.76614200 0.80740800 0.98527200 1
O O19 1 0.03043000 0.48742300 0.73496600 1
|
# generated using pymatgen
data_Ca2B5H2ClO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32379200
_cell_length_b 6.54845524
_cell_length_c 6.64597949
_cell_angle_alpha 73.86830226
_cell_angle_beta 61.91677229
_cell_angle_gamma 61.51572718
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2B5H2ClO10
_chemical_formula_sum 'Ca2 B5 H2 Cl1 O10'
_cell_volume 212.91580379
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89840600 0.45188900 0.44263300 1.0
Ca Ca1 1 0.99613500 0.00526600 0.99940600 1.0
B B2 1 0.52755700 0.47540800 0.13073900 1.0
B B3 1 0.39837000 0.32902600 0.91099600 1.0
B B4 1 0.93145900 0.54985000 0.97248500 1.0
B B5 1 0.51855100 0.88068800 0.99540200 1.0
B B6 1 0.28775100 0.44921500 0.57969900 1.0
H H7 1 0.57953200 0.97052100 0.46299100 1.0
H H8 1 0.82311300 0.92898400 0.50948300 1.0
Cl Cl9 1 0.18424500 0.98847600 0.53090400 1.0
O O10 1 0.77260400 0.88690800 0.41286600 1.0
O O11 1 0.32619100 0.45005000 0.35930900 1.0
O O12 1 0.41330000 0.72293800 0.04012700 1.0
O O13 1 0.77561900 0.42087300 0.14418900 1.0
O O14 1 0.59254800 0.30910500 0.97909100 1.0
O O15 1 0.36592100 0.10573400 0.94876600 1.0
O O16 1 0.48093000 0.39524700 0.65344400 1.0
O O17 1 0.13999700 0.50579100 0.03433400 1.0
O O18 1 0.76614200 0.80740800 0.98527200 1.0
O O19 1 0.03043000 0.48742300 0.73496600 1.0
|
[
[
6.173350418401757,
2.5948017810804593,
6.438433174265293
],
[
5.571223120518366,
0.03023801459909336,
9.617055234406157
],
[
4.164708722296362,
2.7298507490554074,
3.3043857840364717
],
[
3.067883019706393,
1.8893074423625695,
7.8390381758332595
],
[
6.609425249690251,
3.1573057970587697,
10.236452181239114
],
[
5.155633649620917,
5.057017964535953,
9.761499929708512
],
[
2.759478761532966,
2.5794473467777674,
5.526617532317562
],
[
5.726645031821459,
5.5728500126712275,
6.568092435849021
],
[
6.978937085184612,
5.33433948999699,
7.526630265880897
],
[
3.567363398664199,
5.675949813682759,
5.875360428597122
],
[
6.589040304145362,
5.092733963549695,
6.657597269129494
],
[
2.9760905887063505,
2.584242018671091,
4.177863247886853
],
[
4.163148478759211,
4.151198214629577,
2.8124148185184135
],
[
5.408609333385377,
2.4167041242621,
4.03301748360822
],
[
4.100074864366765,
1.7749186294441233,
8.833408448199622
],
[
2.313200430226631,
0.6071375305014313,
7.5871862947337085
],
[
3.698629561493009,
2.269556505174298,
6.493616359949117
],
[
2.0804657788136494,
2.9043136426300853,
1.5652148831885915
],
[
6.348750182254315,
4.636235262329049,
10.297911455895694
],
[
1.4219754344583735,
2.798842345221018,
5.862005619329493
]
] |
[
[
5.579258504363603,
0,
2.9769480681984377
],
[
2.569018282211937,
5.742122027932655,
1.8194630285539968
],
[
0,
0,
6.64597949
]
] |
[
20,
20,
5,
5,
5,
5,
5,
1,
1,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.773064
| 5.025
| 0.00401
| 1
| 1
|
[
"B",
"Ca",
"Cl",
"H",
"O"
] |
mp-568890
|
mp-568890
|
Tl2CdGeTe4
|
# generated using pymatgen
data_Tl2CdGeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07341712
_cell_length_b 7.07341712
_cell_length_c 7.07341712
_cell_angle_alpha 104.95391532
_cell_angle_beta 104.95391532
_cell_angle_gamma 118.94147096
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2CdGeTe4
_chemical_formula_sum 'Tl2 Cd1 Ge1 Te4'
_cell_volume 266.77328375
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.50000000 1
Tl Tl1 1 0.00000000 0.50000000 0.50000000 1
Cd Cd2 1 0.50000000 0.50000000 0.00000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
Te Te4 1 0.60282100 0.60282100 0.65357600 1
Te Te5 1 0.94924500 0.94924500 0.34642400 1
Te Te6 1 0.39717900 0.05075500 0.00000000 1
Te Te7 1 0.05075500 0.39717900 0.00000000 1
|
# generated using pymatgen
data_Tl2CdGeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61656000
_cell_length_b 8.61656000
_cell_length_c 7.18628600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2CdGeTe4
_chemical_formula_sum 'Tl4 Cd2 Ge2 Te8'
_cell_volume 533.54656783
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl2 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl3 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd4 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd5 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge6 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge7 1 0.50000000 0.50000000 0.50000000 1.0
Te Te8 1 0.32678800 0.32678800 0.27603300 1.0
Te Te9 1 0.17321200 0.17321200 0.77603300 1.0
Te Te10 1 0.17321200 0.82678800 0.22396700 1.0
Te Te11 1 0.82678800 0.17321200 0.22396700 1.0
Te Te12 1 0.82678800 0.82678800 0.77603300 1.0
Te Te13 1 0.67321200 0.67321200 0.27603300 1.0
Te Te14 1 0.67321200 0.32678800 0.72396700 1.0
Te Te15 1 0.32678800 0.67321200 0.72396700 1.0
|
[
[
-0.6134898250225023,
5.51882432638349,
0.7988500958559541
],
[
-2.0152115577043843,
2.759412163191745,
2.6240890720964183
],
[
1.4017217326818825,
2.759412163191745,
-1.8252389762404646
],
[
0,
0,
0
],
[
2.5097041694620823,
0.2801079286855939,
6.255830524266599
],
[
-1.2539465242478296,
2.191961127128668,
-0.81758659543319
],
[
1.6899745932340495,
3.3268631992548223,
2.4224308978286135
],
[
2.6611546922792275,
5.238716397697896,
-1.0147964916238792
]
] |
[
[
6.8338665807725345,
0,
-1.8252389766737656
],
[
-4.0304231154087695,
5.51882432638349,
-1.8252389758071634
],
[
0,
0,
7.07341712
]
] |
[
81,
81,
48,
32,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.47813
| 0.431
| 0.003375
| 121
| 121
|
[
"Cd",
"Ge",
"Te",
"Tl"
] |
mp-28660
|
mp-28660
|
Ca2Cu6P5
|
# generated using pymatgen
data_Ca2Cu6P5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.64465905
_cell_length_b 12.64465905
_cell_length_c 12.64465905
_cell_angle_alpha 161.76358859
_cell_angle_beta 161.76358859
_cell_angle_gamma 25.90144764
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Cu6P5
_chemical_formula_sum 'Ca2 Cu6 P5'
_cell_volume 197.92260130
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64906000 0.64906000 0.00000000 1
Ca Ca1 1 0.35093900 0.35093900 0.00000000 1
Cu Cu2 1 0.75000000 0.25000000 0.50000000 1
Cu Cu3 1 0.94622800 0.44622800 0.50000000 1
Cu Cu4 1 0.44622800 0.94622800 0.50000000 1
Cu Cu5 1 0.05377200 0.55377200 0.50000000 1
Cu Cu6 1 0.55377200 0.05377200 0.50000000 1
Cu Cu7 1 0.25000000 0.75000000 0.50000000 1
P P8 1 0.80240100 0.80240100 0.00000000 1
P P9 1 0.50000000 0.50000000 0.00000000 1
P P10 1 0.19759900 0.19759900 0.00000000 1
P P11 1 0.89425300 0.89425300 0.00000000 1
P P12 1 0.10574700 0.10574700 0.00000000 1
|
# generated using pymatgen
data_Ca2Cu6P5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00764400
_cell_length_b 4.00764400
_cell_length_c 24.64603800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Cu6P5
_chemical_formula_sum 'Ca4 Cu12 P10'
_cell_volume 395.84520269
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.85094000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.64906000 1.0
Ca Ca2 1 0.00000000 0.00000000 0.35094000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.14906000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu5 1 0.50000000 0.00000000 0.55377200 1.0
Cu Cu6 1 0.00000000 0.50000000 0.55377200 1.0
Cu Cu7 1 0.00000000 0.50000000 0.94622800 1.0
Cu Cu8 1 0.50000000 0.00000000 0.94622800 1.0
Cu Cu9 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu10 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.05377200 1.0
Cu Cu12 1 0.50000000 0.00000000 0.05377200 1.0
Cu Cu13 1 0.50000000 0.00000000 0.44622800 1.0
Cu Cu14 1 0.00000000 0.50000000 0.44622800 1.0
Cu Cu15 1 0.50000000 0.00000000 0.25000000 1.0
P P16 1 0.50000000 0.50000000 0.69759900 1.0
P P17 1 0.50000000 0.50000000 0.00000000 1.0
P P18 1 0.00000000 0.00000000 0.80240100 1.0
P P19 1 0.50000000 0.50000000 0.60574700 1.0
P P20 1 0.00000000 0.00000000 0.89425300 1.0
P P21 1 0.00000000 0.00000000 0.19759900 1.0
P P22 1 0.00000000 0.00000000 0.50000000 1.0
P P23 1 0.50000000 0.50000000 0.30240100 1.0
P P24 1 0.00000000 0.00000000 0.10574700 1.0
P P25 1 0.50000000 0.50000000 0.39425300 1.0
|
[
[
2.502170508334964,
2.567479038257547,
2.9451915659953625
],
[
1.3528937479193968,
1.3882052910471534,
8.42924627203463
],
[
2.9422677358844043,
0.9889220712482464,
5.687230928658543
],
[
3.6987400412329907,
1.7651388720358498,
10.40045498602695
],
[
1.6692726807866536,
3.742983014532342,
10.400454985860764
],
[
0.15632807008948124,
2.190549412957136,
0.9740068711239506
],
[
2.1857954305358187,
0.212705270460643,
0.9740068712901374
],
[
0.9128003754380674,
2.966766213744739,
5.687230928492356
],
[
3.093310507593263,
3.1740482355666564,
6.62830758501879
],
[
1.9275340556612357,
1.9778441424964928,
-0.6350985964245497
],
[
0.7617576037292091,
0.7816400494263288,
4.74615427213211
],
[
3.4474062237544545,
3.537386115919832,
8.834511878582413
],
[
0.40766188756801747,
0.4183021690731532,
2.5399499785684863
]
] |
[
[
3.957001416107573,
0,
-0.6350985962583628
],
[
-0.10193330478510142,
3.9556882849929855,
-0.6350985965907365
],
[
0,
0,
12.64465905
]
] |
[
20,
20,
29,
29,
29,
29,
29,
29,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.466392
| 0
| 0
| 139
| 139
|
[
"Ca",
"Cu",
"P"
] |
mp-1219784
|
mp-1219784
|
Rb2Ti(WO4)3
|
# generated using pymatgen
data_Rb2Ti(WO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32216065
_cell_length_b 7.32216065
_cell_length_c 7.32355425
_cell_angle_alpha 60.57940289
_cell_angle_beta 60.57940289
_cell_angle_gamma 60.61150472
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Ti(WO4)3
_chemical_formula_sum 'Rb2 Ti1 W3 O12'
_cell_volume 281.34262658
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82222800 0.89356700 0.39051900 1
Rb Rb1 1 0.10643300 0.17777200 0.60948100 1
Ti Ti2 1 0.49860900 0.50139100 0.00000000 1
W W3 1 0.99844200 0.50206800 0.00008400 1
W W4 1 0.49793200 0.00155800 0.99991600 1
W W5 1 0.49811200 0.50188800 0.50000000 1
O O6 1 0.18688100 0.18772000 0.06092200 1
O O7 1 0.56225100 0.55972100 0.68556000 1
O O8 1 0.18601200 0.55929200 0.06218400 1
O O9 1 0.56073700 0.18772300 0.68708100 1
O O10 1 0.56032300 0.18614600 0.06075300 1
O O11 1 0.18685500 0.56021300 0.68702300 1
O O12 1 0.81228000 0.81311900 0.93907800 1
O O13 1 0.44027900 0.43774900 0.31444000 1
O O14 1 0.81385400 0.43967700 0.93924700 1
O O15 1 0.43978700 0.81314500 0.31297700 1
O O16 1 0.44070800 0.81398800 0.93781600 1
O O17 1 0.81227700 0.43926300 0.31291900 1
|
# generated using pymatgen
data_Rb2Ti(WO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.64310000
_cell_length_b 7.38973400
_cell_length_c 7.32355425
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.67839709
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Ti(WO4)3
_chemical_formula_sum 'Rb4 Ti2 W6 O24'
_cell_volume 562.68525366
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85789750 0.03566950 0.60948100 1.0
Rb Rb1 1 0.14210250 0.03566950 0.39051900 1.0
Rb Rb2 1 0.35789750 0.53566950 0.60948100 1.0
Rb Rb3 1 0.64210250 0.53566950 0.39051900 1.0
Ti Ti4 1 0.50000000 0.00139100 0.00000000 1.0
Ti Ti5 1 0.00000000 0.50139100 0.00000000 1.0
W W6 1 0.75025500 0.75181300 0.99991600 1.0
W W7 1 0.24974500 0.75181300 0.00008400 1.0
W W8 1 0.50000000 0.00188800 0.50000000 1.0
W W9 1 0.25025500 0.25181300 0.99991600 1.0
W W10 1 0.74974500 0.25181300 0.00008400 1.0
W W11 1 0.00000000 0.50188800 0.50000000 1.0
O O12 1 0.18730050 0.00041950 0.93907800 1.0
O O13 1 0.56098600 0.99873500 0.31444000 1.0
O O14 1 0.37265200 0.18664000 0.93781600 1.0
O O15 1 0.37423000 0.81349300 0.31291900 1.0
O O16 1 0.37323450 0.81291150 0.93924700 1.0
O O17 1 0.37353400 0.18667900 0.31297700 1.0
O O18 1 0.81269950 0.00041950 0.06092200 1.0
O O19 1 0.43901400 0.99873500 0.68556000 1.0
O O20 1 0.62676550 0.81291150 0.06075300 1.0
O O21 1 0.62646600 0.18667900 0.68702300 1.0
O O22 1 0.62734800 0.18664000 0.06218400 1.0
O O23 1 0.62577000 0.81349300 0.68708100 1.0
O O24 1 0.68730050 0.50041950 0.93907800 1.0
O O25 1 0.06098600 0.49873500 0.31444000 1.0
O O26 1 0.87265200 0.68664000 0.93781600 1.0
O O27 1 0.87423000 0.31349300 0.31291900 1.0
O O28 1 0.87323450 0.31291150 0.93924700 1.0
O O29 1 0.87353400 0.68667900 0.31297700 1.0
O O30 1 0.31269950 0.50041950 0.06092200 1.0
O O31 1 0.93901400 0.49873500 0.68556000 1.0
O O32 1 0.12676550 0.31291150 0.06075300 1.0
O O33 1 0.12646600 0.68667900 0.68702300 1.0
O O34 1 0.12734800 0.68664000 0.06218400 1.0
O O35 1 0.12577000 0.31349300 0.68708100 1.0
|
[
[
1.051570804491361,
1.0707818390103538,
5.485786942867523
],
[
7.117709244492005,
5.382261073391565,
9.031305598318578
],
[
4.231388442751606,
3.020050272502084,
10.920323395593051
],
[
3.1790148398954288,
0.009384369333630025,
9.119489291975274
],
[
7.420680331558158,
3.024128076121383,
5.39760324921083
],
[
4.2292607544374965,
3.0230438742728247,
7.25854627059305
],
[
6.8855778213501555,
4.8976951272093485,
12.723573650459299
],
[
3.725921696741476,
2.6367126389135724,
5.4608824177367765
],
[
4.517560216867086,
4.902929412800442,
11.380998212417019
],
[
6.101652978687438,
2.645831981128666,
6.7931797288312765
],
[
6.11257896753775,
2.64832564538035,
11.387287982494152
],
[
4.509918581649785,
4.897851734143029,
6.798611197628443
],
[
1.5855171695742096,
1.1307020611739957,
1.7935188907268023
],
[
4.759596195450965,
3.3713919048709267,
9.056210123449326
],
[
3.9639831477404575,
1.1212213183427167,
3.129804558691948
],
[
2.366399099247361,
3.374355389923652,
7.7184813435576585
],
[
2.3590913869445473,
3.368807890465198,
3.136094328769085
],
[
3.9699302603144933,
1.1307201312048043,
7.723912812354825
]
] |
[
[
6.377874904520961,
0,
3.5967691455930506
],
[
2.096811898265653,
6.023343603100344,
3.5967691455930515
],
[
0,
0,
7.32355425
]
] |
[
37,
37,
22,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.492751
| 2.8232
| 0
| 5
| 5
|
[
"O",
"Rb",
"Ti",
"W"
] |
mp-1018682
|
mp-1018682
|
DyZnGa
|
# generated using pymatgen
data_DyZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41758986
_cell_length_b 4.41758986
_cell_length_c 7.17484300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999788
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyZnGa
_chemical_formula_sum 'Dy2 Zn2 Ga2'
_cell_volume 121.25895684
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.50000000 1
Dy Dy1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.33333300 0.66666700 0.75000000 1
Zn Zn3 1 0.66666700 0.33333300 0.25000000 1
Ga Ga4 1 0.33333300 0.66666700 0.25000000 1
Ga Ga5 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_DyZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41758986
_cell_length_b 4.41758986
_cell_length_c 7.17484300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyZnGa
_chemical_formula_sum 'Dy2 Zn2 Ga2'
_cell_volume 121.25895434
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn2 1 0.33333333 0.66666667 0.75000000 1.0
Zn Zn3 1 0.66666667 0.33333333 0.25000000 1.0
Ga Ga4 1 0.33333333 0.66666667 0.25000000 1.0
Ga Ga5 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
3.5874215
],
[
0,
0,
0
],
[
2.208795000778158,
1.2752483337989173,
1.793710750000001
],
[
-9.036323541861612e-16,
2.550496667597835,
5.38113225
],
[
2.208795000778158,
1.2752483337989173,
5.381132250000001
],
[
-9.036323541861612e-16,
2.550496667597835,
1.7937107500000007
]
] |
[
[
4.417590001556316,
0,
1.2514013993839053e-15
],
[
-2.208795000778159,
3.8257450013967524,
2.704993640997402e-16
],
[
0,
0,
7.174843
]
] |
[
66,
66,
30,
30,
31,
31
] |
[
1,
1,
1
] | -0.568732
| 0
| 0
| 194
| 194
|
[
"Dy",
"Ga",
"Zn"
] |
mp-20376
|
mp-20376
|
Ce(BO2)3
|
# generated using pymatgen
data_Ce(BO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45891795
_cell_length_b 6.45891795
_cell_length_c 6.53386414
_cell_angle_alpha 62.09207514
_cell_angle_beta 62.09207514
_cell_angle_gamma 78.78598834
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(BO2)3
_chemical_formula_sum 'Ce2 B6 O12'
_cell_volume 212.75739867
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79779800 0.20220200 0.25000000 1
Ce Ce1 1 0.20220200 0.79779800 0.75000000 1
B B2 1 0.77798300 0.22201700 0.75000000 1
B B3 1 0.22201700 0.77798300 0.25000000 1
B B4 1 0.79509600 0.65846100 0.41802300 1
B B5 1 0.34153900 0.20490400 0.08197700 1
B B6 1 0.20490400 0.34153900 0.58197700 1
B B7 1 0.65846100 0.79509600 0.91802300 1
O O8 1 0.99123800 0.21933600 0.78562300 1
O O9 1 0.61607600 0.78853800 0.50102100 1
O O10 1 0.21146200 0.38392400 0.99897900 1
O O11 1 0.38392400 0.21146200 0.49897900 1
O O12 1 0.41587600 0.78832400 0.00972900 1
O O13 1 0.21167600 0.58412400 0.49027100 1
O O14 1 0.58412400 0.21167600 0.99027100 1
O O15 1 0.78832400 0.41587600 0.50972900 1
O O16 1 0.00876200 0.78066400 0.21437700 1
O O17 1 0.21933600 0.99123800 0.28562300 1
O O18 1 0.78853800 0.61607600 0.00102100 1
O O19 1 0.78066400 0.00876200 0.71437700 1
|
# generated using pymatgen
data_Ce(BO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98304800
_cell_length_b 8.19812400
_cell_length_c 6.53386414
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.27553273
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(BO2)3
_chemical_formula_sum 'Ce4 B12 O24'
_cell_volume 425.51479670
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20220200 0.75000000 1.0
Ce Ce1 1 0.00000000 0.79779800 0.25000000 1.0
Ce Ce2 1 0.50000000 0.70220200 0.75000000 1.0
Ce Ce3 1 0.50000000 0.29779800 0.25000000 1.0
B B4 1 0.00000000 0.22201700 0.25000000 1.0
B B5 1 0.00000000 0.77798300 0.75000000 1.0
B B6 1 0.22677850 0.43168250 0.58197700 1.0
B B7 1 0.77322150 0.43168250 0.91802300 1.0
B B8 1 0.77322150 0.56831750 0.41802300 1.0
B B9 1 0.22677850 0.56831750 0.08197700 1.0
B B10 1 0.50000000 0.72201700 0.25000000 1.0
B B11 1 0.50000000 0.27798300 0.75000000 1.0
B B12 1 0.72677850 0.93168250 0.58197700 1.0
B B13 1 0.27322150 0.93168250 0.91802300 1.0
B B14 1 0.27322150 0.06831750 0.41802300 1.0
B B15 1 0.72677850 0.06831750 0.08197700 1.0
O O16 1 0.10528700 0.11404900 0.21437700 1.0
O O17 1 0.20230700 0.58623100 0.49897900 1.0
O O18 1 0.79769300 0.58623100 0.00102100 1.0
O O19 1 0.79769300 0.41376900 0.50102100 1.0
O O20 1 0.10210000 0.68622400 0.99027100 1.0
O O21 1 0.89790000 0.68622400 0.50972900 1.0
O O22 1 0.89790000 0.31377600 0.00972900 1.0
O O23 1 0.10210000 0.31377600 0.49027100 1.0
O O24 1 0.89471300 0.88595100 0.78562300 1.0
O O25 1 0.10528700 0.88595100 0.71437700 1.0
O O26 1 0.20230700 0.41376900 0.99897900 1.0
O O27 1 0.89471300 0.11404900 0.28562300 1.0
O O28 1 0.60528700 0.61404900 0.21437700 1.0
O O29 1 0.70230700 0.08623100 0.49897900 1.0
O O30 1 0.29769300 0.08623100 0.00102100 1.0
O O31 1 0.29769300 0.91376900 0.50102100 1.0
O O32 1 0.60210000 0.18622400 0.99027100 1.0
O O33 1 0.39790000 0.18622400 0.50972900 1.0
O O34 1 0.39790000 0.81377600 0.00972900 1.0
O O35 1 0.60210000 0.81377600 0.49027100 1.0
O O36 1 0.39471300 0.38595100 0.78562300 1.0
O O37 1 0.60528700 0.38595100 0.71437700 1.0
O O38 1 0.70230700 0.91376900 0.99897900 1.0
O O39 1 0.39471300 0.61404900 0.28562300 1.0
|
[
[
4.51727914850503,
1.1535460946774891,
4.656575807673974
],
[
1.0106835987801939,
4.551373217087424,
7.923507877673975
],
[
4.400617534226564,
1.2665890708401109,
7.923507877673975
],
[
1.1273452130586603,
4.438330240924802,
4.656575807673974
],
[
4.419826519123047,
3.756466874944037,
7.125567861233884
],
[
1.9125803193526028,
1.168960786657878,
2.1875837541140646
],
[
1.108136228162177,
1.9484524368208769,
5.454515824114065
],
[
3.6153824279326208,
4.535958525107036,
10.392499931233885
],
[
5.618306116731625,
1.2512941821652692,
8.792852037204245
],
[
3.3746384314747537,
4.498545664260481,
7.519905455521622
],
[
1.1379473124446906,
2.1902554418500326,
8.327110299826327
],
[
2.15332431581047,
1.2063736475044322,
5.060178229826327
],
[
2.2319850349199855,
4.497324811527764,
3.7039967524720603
],
[
1.1031750419243427,
3.332380288065368,
5.609154862875889
],
[
3.2959777123652385,
1.20759450023715,
8.87608693287589
],
[
4.424787705360881,
2.3725390236995456,
6.97092882247206
],
[
-0.09034336944640102,
4.4536251295996445,
3.787231648143705
],
[
1.0737018581004378,
5.6549328087552295,
5.525919967204244
],
[
4.390015434840533,
3.5146638699148807,
4.252973385521622
],
[
4.454260889184787,
0.04998650300968418,
7.054163718143705
]
] |
[
[
5.7077516052466155,
0,
3.0231097726739744
],
[
-0.17978885796139166,
5.704919311764914,
3.0231097726739744
],
[
0,
0,
6.53386414
]
] |
[
58,
58,
5,
5,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.124731
| 0.0425
| 0.031794
| 15
| 15
|
[
"B",
"Ce",
"O"
] |
mp-1105562
|
mp-1105562
|
Pr(Co2B)6
|
# generated using pymatgen
data_Pr(Co2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98439403
_cell_length_b 5.98439403
_cell_length_c 5.98439494
_cell_angle_alpha 103.96571171
_cell_angle_beta 103.96571171
_cell_angle_gamma 103.96570565
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(Co2B)6
_chemical_formula_sum 'Pr1 Co12 B6'
_cell_volume 191.35086496
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 0.13303700 0.86696300 0.50000000 1
Co Co2 1 0.50000000 0.13303700 0.86696300 1
Co Co3 1 0.86696300 0.50000000 0.13303700 1
Co Co4 1 0.50000000 0.86696300 0.13303700 1
Co Co5 1 0.13303700 0.50000000 0.86696300 1
Co Co6 1 0.86696300 0.13303700 0.50000000 1
Co Co7 1 0.54120500 0.81352100 0.54120500 1
Co Co8 1 0.54120500 0.54120500 0.81352100 1
Co Co9 1 0.81352100 0.54120500 0.54120500 1
Co Co10 1 0.45879500 0.18647900 0.45879500 1
Co Co11 1 0.45879500 0.45879500 0.18647900 1
Co Co12 1 0.18647900 0.45879500 0.45879500 1
B B13 1 0.76826000 0.32662800 0.76826000 1
B B14 1 0.76826000 0.76826000 0.32662800 1
B B15 1 0.32662800 0.76826000 0.76826000 1
B B16 1 0.23174000 0.67337200 0.23174000 1
B B17 1 0.23174000 0.23174000 0.67337200 1
B B18 1 0.67337200 0.23174000 0.23174000 1
|
# generated using pymatgen
data_Pr(Co2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42932856
_cell_length_b 9.42932856
_cell_length_c 7.45520343
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(Co2B)6
_chemical_formula_sum 'Pr3 Co36 B18'
_cell_volume 574.05257282
_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
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.66666667 0.33333333 0.33333333 1.0
Pr Pr2 1 0.33333333 0.66666667 0.66666667 1.0
Co Co3 1 0.63303700 0.00000000 0.50000000 1.0
Co Co4 1 0.00000000 0.63303700 0.50000000 1.0
Co Co5 1 0.36696300 0.36696300 0.50000000 1.0
Co Co6 1 0.00000000 0.36696300 0.50000000 1.0
Co Co7 1 0.63303700 0.63303700 0.50000000 1.0
Co Co8 1 0.36696300 0.00000000 0.50000000 1.0
Co Co9 1 0.90922800 0.09077200 0.63197700 1.0
Co Co10 1 0.90922800 0.81845600 0.63197700 1.0
Co Co11 1 0.18154400 0.09077200 0.63197700 1.0
Co Co12 1 0.09077200 0.90922800 0.36802300 1.0
Co Co13 1 0.09077200 0.18154400 0.36802300 1.0
Co Co14 1 0.81845600 0.90922800 0.36802300 1.0
Co Co15 1 0.29970367 0.33333333 0.83333333 1.0
Co Co16 1 0.66666667 0.96637033 0.83333333 1.0
Co Co17 1 0.03362967 0.70029633 0.83333333 1.0
Co Co18 1 0.66666667 0.70029633 0.83333333 1.0
Co Co19 1 0.29970367 0.96637033 0.83333333 1.0
Co Co20 1 0.03362967 0.33333333 0.83333333 1.0
Co Co21 1 0.57589467 0.42410533 0.96531033 1.0
Co Co22 1 0.57589467 0.15178933 0.96531033 1.0
Co Co23 1 0.84821067 0.42410533 0.96531033 1.0
Co Co24 1 0.75743867 0.24256133 0.70135633 1.0
Co Co25 1 0.75743867 0.51487733 0.70135633 1.0
Co Co26 1 0.48512267 0.24256133 0.70135633 1.0
Co Co27 1 0.96637033 0.66666667 0.16666667 1.0
Co Co28 1 0.33333333 0.29970367 0.16666667 1.0
Co Co29 1 0.70029633 0.03362967 0.16666667 1.0
Co Co30 1 0.33333333 0.03362967 0.16666667 1.0
Co Co31 1 0.96637033 0.29970367 0.16666667 1.0
Co Co32 1 0.70029633 0.66666667 0.16666667 1.0
Co Co33 1 0.24256133 0.75743867 0.29864367 1.0
Co Co34 1 0.24256133 0.48512267 0.29864367 1.0
Co Co35 1 0.51487733 0.75743867 0.29864367 1.0
Co Co36 1 0.42410533 0.57589467 0.03468967 1.0
Co Co37 1 0.42410533 0.84821067 0.03468967 1.0
Co Co38 1 0.15178933 0.57589467 0.03468967 1.0
B B39 1 0.14721067 0.85278933 0.62104933 1.0
B B40 1 0.14721067 0.29442133 0.62104933 1.0
B B41 1 0.70557867 0.85278933 0.62104933 1.0
B B42 1 0.85278933 0.14721067 0.37895067 1.0
B B43 1 0.85278933 0.70557867 0.37895067 1.0
B B44 1 0.29442133 0.14721067 0.37895067 1.0
B B45 1 0.81387733 0.18612267 0.95438267 1.0
B B46 1 0.81387733 0.62775467 0.95438267 1.0
B B47 1 0.37224533 0.18612267 0.95438267 1.0
B B48 1 0.51945600 0.48054400 0.71228400 1.0
B B49 1 0.51945600 0.03891200 0.71228400 1.0
B B50 1 0.96108800 0.48054400 0.71228400 1.0
B B51 1 0.48054400 0.51945600 0.28771600 1.0
B B52 1 0.48054400 0.96108800 0.28771600 1.0
B B53 1 0.03891200 0.51945600 0.28771600 1.0
B B54 1 0.18612267 0.81387733 0.04561733 1.0
B B55 1 0.18612267 0.37224533 0.04561733 1.0
B B56 1 0.62775467 0.81387733 0.04561733 1.0
|
[
[
0,
0,
0
],
[
-0.8290628608285114,
4.773332953135363,
1.5479167227553814
],
[
4.111157935422686,
2.7529046528717855,
-1.178132393462966
],
[
2.657968823311296,
0.7324763526082072,
4.273965838973727
],
[
-0.1511153368190391,
2.7529046528717855,
4.273965838973728
],
[
1.3020737752923512,
4.773332953135363,
-1.1781323934629657
],
[
4.789105459432159,
0.7324763526082066,
1.5479167227553814
],
[
0.23537330599885053,
2.5260377804286214,
1.8136536615997754
],
[
1.81684774402636,
2.5260377804286214,
-0.20929358684792976
],
[
2.3199392217725183,
1.026717813525755,
1.8136536615997751
],
[
3.7246692926047955,
2.979771525314949,
1.2821797839109865
],
[
2.1431948545772865,
2.979771525314949,
3.305127032358692
],
[
1.6401033768311284,
4.479091492217815,
1.2821797839109867
],
[
3.482476924714542,
1.2759162485130149,
0.07958784769552851
],
[
0.9177002718004089,
1.2759162485130149,
3.360328748804745
],
[
0.10180515179280233,
3.7074578238271605,
0.07958784769552851
],
[
0.4775656738891059,
4.229893057230556,
3.0162455978152334
],
[
3.042342326803238,
4.229893057230556,
-0.26449530329398147
],
[
3.8582374468108442,
1.7983514819164113,
3.0162455978152334
]
] |
[
[
5.807497312047434,
0,
-1.4442807472446184
],
[
-1.8474547134437866,
5.505809305743571,
-1.4442807472446184
],
[
0,
0,
5.98439494
]
] |
[
59,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.341091
| 0
| 0
| 166
| 166
|
[
"B",
"Co",
"Pr"
] |
mp-1183556
|
mp-1183556
|
CaYCd2
|
# generated using pymatgen
data_CaYCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35392263
_cell_length_b 5.35392263
_cell_length_c 5.35392263
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaYCd2
_chemical_formula_sum 'Ca1 Y1 Cd2'
_cell_volume 108.51787370
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_CaYCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57159000
_cell_length_b 7.57159000
_cell_length_c 7.57159000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaYCd2
_chemical_formula_sum 'Ca4 Y4 Cd8'
_cell_volume 434.07149397
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
Y Y4 1 0.00000000 0.00000000 0.00000000 1.0
Y Y5 1 0.00000000 0.50000000 0.50000000 1.0
Y Y6 1 0.50000000 0.00000000 0.50000000 1.0
Y Y7 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd8 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd9 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd10 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd11 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd12 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd13 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd14 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
3.0910886716509283,
2.18572976097329,
5.35392263
],
[
0,
0,
0
],
[
1.5455443358254652,
1.0928648804866465,
2.6769613150000007
],
[
4.636633007476393,
3.278594641459934,
8.030883945
]
] |
[
[
4.6366330074763935,
0,
2.6769613150000002
],
[
1.5455443358254644,
4.371459521946578,
2.676961315
],
[
0,
0,
5.353922629999999
]
] |
[
20,
39,
48,
48
] |
[
1,
1,
1
] | -0.353982
| 0
| 0.000939
| 225
| 225
|
[
"Ca",
"Cd",
"Y"
] |
mp-1211198
|
mp-1211198
|
Li3SiO4
|
# generated using pymatgen
data_Li3SiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27655976
_cell_length_b 5.27655976
_cell_length_c 6.25485100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.81838089
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3SiO4
_chemical_formula_sum 'Li6 Si2 O8'
_cell_volume 174.14720503
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82226600 0.17773400 0.75000000 1
Li Li1 1 0.17773400 0.82226600 0.25000000 1
Li Li2 1 0.17786000 0.82214000 0.75000000 1
Li Li3 1 0.82214000 0.17786000 0.25000000 1
Li Li4 1 0.69474700 0.69474700 0.00000000 1
Li Li5 1 0.30525300 0.30525300 0.50000000 1
Si Si6 1 0.31911200 0.31911200 0.00000000 1
Si Si7 1 0.68088800 0.68088800 0.50000000 1
O O8 1 0.80357400 0.80308200 0.71671400 1
O O9 1 0.19642600 0.19691800 0.21671400 1
O O10 1 0.19691800 0.19642600 0.78328600 1
O O11 1 0.80308200 0.80357400 0.28328600 1
O O12 1 0.63107000 0.28816500 0.00017800 1
O O13 1 0.36893000 0.71183500 0.50017800 1
O O14 1 0.71183500 0.36893000 0.49982200 1
O O15 1 0.28816500 0.63107000 0.99982200 1
|
# generated using pymatgen
data_Li3SiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45034600
_cell_length_b 7.47400000
_cell_length_c 6.25485100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3SiO4
_chemical_formula_sum 'Li12 Si4 O16'
_cell_volume 348.29441032
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32226600 0.50000000 0.50000000 1.0
Li Li1 1 0.67773400 0.50000000 0.00000000 1.0
Li Li2 1 0.67773400 0.50000000 0.50000000 1.0
Li Li3 1 0.32226600 0.50000000 0.00000000 1.0
Li Li4 1 0.00000000 0.69474700 0.75000000 1.0
Li Li5 1 0.00000000 0.30525300 0.25000000 1.0
Li Li6 1 0.82226600 0.00000000 0.50000000 1.0
Li Li7 1 0.17773400 0.00000000 0.00000000 1.0
Li Li8 1 0.17773400 0.00000000 0.50000000 1.0
Li Li9 1 0.82226600 0.00000000 0.00000000 1.0
Li Li10 1 0.50000000 0.19474700 0.75000000 1.0
Li Li11 1 0.50000000 0.80525300 0.25000000 1.0
Si Si12 1 0.00000000 0.31911200 0.75000000 1.0
Si Si13 1 0.00000000 0.68088800 0.25000000 1.0
Si Si14 1 0.50000000 0.81911200 0.75000000 1.0
Si Si15 1 0.50000000 0.18088800 0.25000000 1.0
O O16 1 0.00000000 0.80332800 0.46671400 1.0
O O17 1 0.00000000 0.19667200 0.96671400 1.0
O O18 1 0.00000000 0.19667200 0.53328600 1.0
O O19 1 0.00000000 0.80332800 0.03328600 1.0
O O20 1 0.17145250 0.45961750 0.75000000 1.0
O O21 1 0.82854750 0.54038250 0.25000000 1.0
O O22 1 0.17145250 0.54038250 0.25000000 1.0
O O23 1 0.82854750 0.45961750 0.75000000 1.0
O O24 1 0.50000000 0.30332800 0.46671400 1.0
O O25 1 0.50000000 0.69667200 0.96671400 1.0
O O26 1 0.50000000 0.69667200 0.53328600 1.0
O O27 1 0.50000000 0.30332800 0.03328600 1.0
O O28 1 0.67145250 0.95961750 0.75000000 1.0
O O29 1 0.32854750 0.04038250 0.25000000 1.0
O O30 1 0.67145250 0.04038250 0.25000000 1.0
O O31 1 0.32854750 0.95961750 0.75000000 1.0
|
[
[
4.341708445637276,
0.9378193607792259,
1.5637127499999997
],
[
0.9515771969801012,
4.338713889916908,
4.691138250000001
],
[
0.9522399360486524,
4.33804904672732,
1.5637127499999997
],
[
4.341045706568726,
0.9384842039688146,
4.691138250000001
],
[
1.6157913222658824,
1.6106776043747473,
1.9725210825522973e-16
],
[
3.6774943203514954,
3.6658556463213876,
3.1274255000000006
],
[
3.6041346746304606,
3.5927281719999895,
4.3998451607580204e-16
],
[
1.6891509679869166,
1.6838050786961447,
3.1274255
],
[
1.0423349930386812,
1.0364483203012396,
1.7719117203860004
],
[
4.250950649578696,
4.240084930394896,
4.899337220386
],
[
4.2535384878463685,
4.237488876035553,
1.3555137796139998
],
[
1.0397471547710089,
1.0390443746605817,
4.482939279614001
],
[
3.762210596633629,
1.946671412179325,
6.2537376365220005
],
[
1.531075045983749,
3.32986183851681,
3.1263121365220004
],
[
3.3346983817076365,
1.5205122041868517,
3.1285388634780005
],
[
1.9585872609097414,
3.756021046509283,
0.0011133634779997266
]
] |
[
[
5.276559759999999,
0,
3.230961010296862e-16
],
[
0.016725882617379055,
5.276533250696135,
3.230961010296863e-16
],
[
0,
0,
6.254851
]
] |
[
3,
3,
3,
3,
3,
3,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.525797
| 0
| 0.072737
| 63
| 63
|
[
"Li",
"O",
"Si"
] |
mp-762326
|
mp-762326
|
Li2CuF5
|
# generated using pymatgen
data_Li2CuF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02213100
_cell_length_b 5.63130401
_cell_length_c 7.49394077
_cell_angle_alpha 97.41396510
_cell_angle_beta 106.14392682
_cell_angle_gamma 115.16119358
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CuF5
_chemical_formula_sum 'Li4 Cu2 F10'
_cell_volume 176.65466772
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57267200 0.95311200 0.21611000 1
Li Li1 1 0.13183100 0.48932000 0.76001800 1
Li Li2 1 0.86816900 0.51068000 0.23998200 1
Li Li3 1 0.42732800 0.04688800 0.78389000 1
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1
F F6 1 0.69234300 0.30305200 0.45981500 1
F F7 1 0.87722200 0.20972300 0.84677600 1
F F8 1 0.68313400 0.71166600 0.36154300 1
F F9 1 0.98546000 0.77583400 0.77339400 1
F F10 1 0.55568500 0.77947000 0.95590700 1
F F11 1 0.44431500 0.22053000 0.04409300 1
F F12 1 0.01454000 0.22416600 0.22660600 1
F F13 1 0.31686600 0.28833400 0.63845700 1
F F14 1 0.12277800 0.79027700 0.15322400 1
F F15 1 0.30765700 0.69694800 0.54018500 1
|
# generated using pymatgen
data_Li2CuF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02213100
_cell_length_b 5.63130401
_cell_length_c 7.49394077
_cell_angle_alpha 97.41396510
_cell_angle_beta 106.14392682
_cell_angle_gamma 115.16119358
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CuF5
_chemical_formula_sum 'Li4 Cu2 F10'
_cell_volume 176.65466754
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57267200 0.95311200 0.21611000 1.0
Li Li1 1 0.13183100 0.48932000 0.76001800 1.0
Li Li2 1 0.86816900 0.51068000 0.23998200 1.0
Li Li3 1 0.42732800 0.04688800 0.78389000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1.0
F F6 1 0.69234300 0.30305200 0.45981500 1.0
F F7 1 0.87722200 0.20972300 0.84677600 1.0
F F8 1 0.68313400 0.71166600 0.36154300 1.0
F F9 1 0.98546000 0.77583400 0.77339400 1.0
F F10 1 0.55568500 0.77947000 0.95590700 1.0
F F11 1 0.44431500 0.22053000 0.04409300 1.0
F F12 1 0.01454000 0.22416600 0.22660600 1.0
F F13 1 0.31686600 0.28833400 0.63845700 1.0
F F14 1 0.12277800 0.79027700 0.15322400 1.0
F F15 1 0.30765700 0.69694800 0.54018500 1.0
|
[
[
0.18648255767805622,
4.657398849623955,
0.127253796226782
],
[
-0.6866041278526805,
2.391070939299887,
5.1558763003422845
],
[
2.8078230496421,
2.495446961664486,
0.2150068060116041
],
[
1.934736364111363,
0.22911905134041752,
5.2436293101271065
],
[
0,
0,
0
],
[
1.0606094608947099,
2.4432589504821864,
2.685441553176944
],
[
2.5208143051325553,
1.480869022923055,
2.258819892135081
],
[
3.664943386656864,
1.0248151937439511,
4.968333288624641
],
[
1.3719584604358122,
3.4775686485077113,
1.2383162255674727
],
[
2.656968369596467,
3.7911267291767934,
3.8559047914620272
],
[
0.573867619547408,
3.8088941082647,
5.821146160242304
],
[
1.5473513022420118,
1.0776237926996732,
-0.45026305388841487
],
[
-0.5357494478070474,
1.0953911717875797,
1.5149783148918619
],
[
0.7492604613536079,
1.4089492524566614,
4.132566880786417
],
[
-1.5437244648674446,
3.8617027072204215,
0.40254981772924747
],
[
-0.3995953833431356,
3.4056488780413177,
3.112063214218808
]
] |
[
[
4.8240896102052915,
0,
-1.3964094005234844
],
[
-2.7028706884158717,
4.886517900964373,
-0.7266482631226269
],
[
0,
0,
7.49394077
]
] |
[
3,
3,
3,
3,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.455272
| 0.5456
| 0.006552
| 2
| 2
|
[
"Cu",
"F",
"Li"
] |
mp-1080568
|
mp-1080568
|
PrNiSb2
|
# generated using pymatgen
data_PrNiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43124200
_cell_length_b 4.43124200
_cell_length_c 9.79752700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNiSb2
_chemical_formula_sum 'Pr2 Ni2 Sb4'
_cell_volume 192.38331590
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.74198600 1
Pr Pr1 1 0.50000000 0.00000000 0.25801400 1
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1
Sb Sb4 1 0.50000000 0.50000000 0.00000000 1
Sb Sb5 1 0.00000000 0.00000000 0.00000000 1
Sb Sb6 1 0.00000000 0.50000000 0.36860000 1
Sb Sb7 1 0.50000000 0.00000000 0.63140000 1
|
# generated using pymatgen
data_PrNiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43124200
_cell_length_b 4.43124200
_cell_length_c 9.79752700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNiSb2
_chemical_formula_sum 'Pr2 Ni2 Sb4'
_cell_volume 192.38331590
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.74198600 1.0
Pr Pr1 1 0.50000000 0.00000000 0.25801400 1.0
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb4 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb5 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb6 1 0.00000000 0.50000000 0.36860000 1.0
Sb Sb7 1 0.50000000 0.00000000 0.63140000 1.0
|
[
[
-1.356676582886829e-16,
2.215621,
7.269627868622001
],
[
2.215621,
0,
2.5278991313780006
],
[
2.215621,
2.215621,
4.8987635
],
[
0,
0,
4.8987635
],
[
2.215621,
2.215621,
2.713353165773658e-16
],
[
0,
0,
0
],
[
-1.356676582886829e-16,
2.215621,
3.6113684522000002
],
[
2.215621,
0,
6.1861585478
]
] |
[
[
4.431242,
0,
2.713353165773658e-16
],
[
-2.713353165773658e-16,
4.431242,
2.713353165773658e-16
],
[
0,
0,
9.797527
]
] |
[
59,
59,
28,
28,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.825345
| 0
| 0
| 129
| 129
|
[
"Ni",
"Pr",
"Sb"
] |
mp-753337
|
mp-753337
|
Li2VNiO4
|
# generated using pymatgen
data_Li2VNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88963945
_cell_length_b 5.89864885
_cell_length_c 5.89277632
_cell_angle_alpha 60.45182610
_cell_angle_beta 89.00692257
_cell_angle_gamma 119.19302263
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VNiO4
_chemical_formula_sum 'Li4 V2 Ni2 O8'
_cell_volume 146.23638849
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
Li Li2 1 0.50000000 0.50000000 0.00000000 1
Li Li3 1 0.50000000 0.00000000 0.50000000 1
V V4 1 0.00000000 0.99999900 0.00000000 1
V V5 1 0.00000000 0.50000000 0.50000000 1
Ni Ni6 1 0.00000000 0.50000200 0.00000000 1
Ni Ni7 1 0.50000000 0.00000100 0.00000000 1
O O8 1 0.22911200 0.99329500 0.77667700 1
O O9 1 0.22995000 0.50675400 0.26421700 1
O O10 1 0.77005000 0.49324500 0.73578300 1
O O11 1 0.77088700 0.00670500 0.22332300 1
O O12 1 0.23084900 0.98177800 0.25215000 1
O O13 1 0.76606800 0.51853100 0.25062000 1
O O14 1 0.23393200 0.48146900 0.74938000 1
O O15 1 0.76915100 0.01822100 0.74785000 1
|
# generated using pymatgen
data_Li2VNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93593270
_cell_length_b 5.96589604
_cell_length_c 8.25891234
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VNiO4
_chemical_formula_sum 'Li8 V4 Ni4 O16'
_cell_volume 292.47416264
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1.0
Li Li1 1 0.50000000 0.00000000 0.00000000 1.0
Li Li2 1 0.75000000 0.25000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.00000000 0.00000000 0.50000000 1.0
Li Li5 1 0.00000000 0.50000000 0.50000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.25000000 0.25000000 1.0
V V8 1 0.25000000 0.25000000 0.75000000 1.0
V V9 1 0.25000000 0.75000000 0.25000000 1.0
V V10 1 0.75000000 0.75000000 0.25000000 1.0
V V11 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni12 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni13 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni14 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.25624650 0.25000000 0.52043050 1.0
O O17 1 0.24375350 0.75000000 0.02043050 1.0
O O18 1 0.75624650 0.25000000 0.97956950 1.0
O O19 1 0.74375350 0.75000000 0.47956950 1.0
O O20 1 0.00000000 0.98238900 0.25154000 1.0
O O21 1 0.50000000 0.01761100 0.75154000 1.0
O O22 1 0.50000000 0.98238900 0.24846000 1.0
O O23 1 0.00000000 0.01761100 0.74846000 1.0
O O24 1 0.75624650 0.75000000 0.02043050 1.0
O O25 1 0.74375350 0.25000000 0.52043050 1.0
O O26 1 0.25624650 0.75000000 0.47956950 1.0
O O27 1 0.24375350 0.25000000 0.97956950 1.0
O O28 1 0.50000000 0.48238900 0.75154000 1.0
O O29 1 0.00000000 0.51761100 0.25154000 1.0
O O30 1 0.00000000 0.48238900 0.74846000 1.0
O O31 1 0.50000000 0.51761100 0.24846000 1.0
|
[
[
-0.8703325636179409,
2.4108998751760886,
-1.4530265689141166
],
[
1.7004405223962042,
2.4108998751760886,
0.05995216198073994
],
[
2.570773086014145,
5.469480267260663e-17,
1.5129787308948566
],
[
1.7004405223962042,
2.4108998751760886,
-2.88937226301926
],
[
9.334611933924263e-18,
2.3501208894584233e-16,
5.89864295135115
],
[
-0.8703325636179409,
2.4108998751760886,
1.4962978560858833
],
[
-3.636526095843369e-17,
2.0724650245033044e-16,
2.9493362222976995
],
[
0.8301079587782634,
4.821799750352177,
-4.342392933284526
],
[
0.7892593683560467,
1.0768187856479001,
4.5519418352259
],
[
-0.0984532670550936,
3.5477982857133763,
0.19036401870327332
],
[
3.499334311847502,
1.2740014646388018,
-0.0704655933906443
],
[
2.6116165348901896,
3.744980964704278,
-4.4320346385730325
],
[
-0.1148356231367956,
3.6059829433008765,
2.9547138972534994
],
[
2.6343543598653434,
3.6133602969189145,
-1.31978275996985
],
[
0.7665266849270655,
1.2084394534332625,
1.4396870839313292
],
[
3.515716667929204,
1.215816807051302,
-2.8348154719408694
]
] |
[
[
5.14154617202829,
0,
-2.8726913882102867
],
[
-1.7406651272358817,
4.821799750352177,
-2.9060531378282333
],
[
0,
0,
5.89864885
]
] |
[
3,
3,
3,
3,
23,
23,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.145063
| 1.676
| 0.041217
| 74
| 74
|
[
"Li",
"Ni",
"O",
"V"
] |
mp-7882
|
mp-7882
|
Ba(AgSn)2
|
# generated using pymatgen
data_Ba(AgSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74328562
_cell_length_b 6.74328562
_cell_length_c 6.74328562
_cell_angle_alpha 137.30360382
_cell_angle_beta 137.30360382
_cell_angle_gamma 61.97125344
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(AgSn)2
_chemical_formula_sum 'Ba1 Ag2 Sn2'
_cell_volume 139.34507697
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.25000000 0.75000000 0.50000000 1
Ag Ag2 1 0.75000000 0.25000000 0.50000000 1
Sn Sn3 1 0.62625500 0.62625500 0.00000000 1
Sn Sn4 1 0.37374500 0.37374500 0.00000000 1
|
# generated using pymatgen
data_Ba(AgSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90958200
_cell_length_b 4.90958200
_cell_length_c 11.56199001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(AgSn)2
_chemical_formula_sum 'Ba2 Ag4 Sn4'
_cell_volume 278.69015452
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag2 1 0.00000000 0.50000000 0.75000000 1.0
Ag Ag3 1 0.50000000 0.00000000 0.75000000 1.0
Ag Ag4 1 0.50000000 0.00000000 0.25000000 1.0
Ag Ag5 1 0.00000000 0.50000000 0.25000000 1.0
Sn Sn6 1 0.50000000 0.50000000 0.87374500 1.0
Sn Sn7 1 0.00000000 0.00000000 0.62625500 1.0
Sn Sn8 1 0.00000000 0.00000000 0.37374500 1.0
Sn Sn9 1 0.50000000 0.50000000 0.12625500 1.0
|
[
[
0,
0,
0
],
[
0.6192613563282398,
3.3892798488760914,
1.5843838383192936
],
[
3.2548955404652364,
1.1297599496253639,
1.5843838387889972
],
[
2.426210127401399,
2.8300712690105287,
-0.5358126824194472
],
[
1.447946769392078,
1.6889685294909267,
3.704580359527738
]
] |
[
[
4.572712632533736,
0,
-1.7872589709761513
],
[
-0.6985557357402588,
4.5190397985014545,
-1.7872589719155578
],
[
0,
0,
6.74328562
]
] |
[
56,
47,
47,
50,
50
] |
[
1,
1,
1
] | -0.398396
| 0
| 0
| 139
| 139
|
[
"Ba",
"Ag",
"Sn"
] |
mp-1236
|
mp-1236
|
NdAg
|
# generated using pymatgen
data_NdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76307200
_cell_length_b 3.76307200
_cell_length_c 3.76307200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAg
_chemical_formula_sum 'Nd1 Ag1'
_cell_volume 53.28777460
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.50000000 1
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_NdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76307200
_cell_length_b 3.76307200
_cell_length_c 3.76307200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAg
_chemical_formula_sum 'Nd1 Ag1'
_cell_volume 53.28777460
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.8815359999999999,
1.881536,
1.8815360000000003
],
[
0,
0,
0
]
] |
[
[
3.763072,
0,
2.3042170398805144e-16
],
[
-2.3042170398805144e-16,
3.763072,
2.3042170398805144e-16
],
[
0,
0,
3.763072
]
] |
[
60,
47
] |
[
1,
1,
1
] | -0.255366
| 0
| 0
| 221
| 221
|
[
"Ag",
"Nd"
] |
mp-997004
|
mp-997004
|
CaAgO2
|
# generated using pymatgen
data_CaAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77066445
_cell_length_b 5.77066445
_cell_length_c 3.45858700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.13494293
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAgO2
_chemical_formula_sum 'Ca2 Ag2 O4'
_cell_volume 110.63623385
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Ca Ca1 1 0.50000000 0.50000000 0.00000000 1
Ag Ag2 1 0.50000000 0.00000000 0.50000000 1
Ag Ag3 1 0.00000000 0.50000000 0.50000000 1
O O4 1 0.75000000 0.25000000 0.13436500 1
O O5 1 0.75000000 0.75000000 0.50000000 1
O O6 1 0.25000000 0.25000000 0.50000000 1
O O7 1 0.25000000 0.75000000 0.86563500 1
|
# generated using pymatgen
data_CaAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93488600
_cell_length_b 9.22548800
_cell_length_c 3.45858700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAgO2
_chemical_formula_sum 'Ca4 Ag4 O8'
_cell_volume 221.27246788
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.00000000 0.00000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.00000000 1.0
Ca Ca3 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag4 1 0.25000000 0.75000000 0.50000000 1.0
Ag Ag5 1 0.25000000 0.25000000 0.50000000 1.0
Ag Ag6 1 0.75000000 0.25000000 0.50000000 1.0
Ag Ag7 1 0.75000000 0.75000000 0.50000000 1.0
O O8 1 0.50000000 0.75000000 0.13436500 1.0
O O9 1 0.75000000 0.00000000 0.50000000 1.0
O O10 1 0.25000000 0.00000000 0.50000000 1.0
O O11 1 0.50000000 0.25000000 0.86563500 1.0
O O12 1 0.00000000 0.25000000 0.13436500 1.0
O O13 1 0.25000000 0.50000000 0.50000000 1.0
O O14 1 0.75000000 0.50000000 0.50000000 1.0
O O15 1 0.00000000 0.75000000 0.86563500 1.0
|
[
[
0,
0,
0
],
[
3.458587,
2.771678555372415,
2.0834968090247923
],
[
1.7292935,
0,
2.885332225
],
[
1.7292934999999998,
2.771678555372415,
-0.8018354159752079
],
[
2.993873957745,
1.3858392776862074,
3.9270806295123966
],
[
1.7292934999999998,
4.157517833058622,
3.1252452135371884
],
[
1.7292935,
1.3858392776862074,
1.0417484045123961
],
[
0.4647130422549996,
4.157517833058622,
0.2399129885371878
]
] |
[
[
3.458587,
0,
2.1177737495613235e-16
],
[
-3.394327271102188e-16,
5.54335711074483,
-1.603670831950416
],
[
0,
0,
5.77066445
]
] |
[
20,
20,
47,
47,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.905569
| 0
| 0
| 67
| 67
|
[
"Ca",
"Ag",
"O"
] |
mp-1104259
|
mp-1104259
|
V2CuS4
|
# generated using pymatgen
data_V2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94402600
_cell_length_b 6.96446237
_cell_length_c 6.96446237
_cell_angle_alpha 60.54848320
_cell_angle_beta 60.09702109
_cell_angle_gamma 60.09702109
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2CuS4
_chemical_formula_sum 'V4 Cu2 S8'
_cell_volume 239.48599209
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.01624800 0.25269400 0.25269400 1
V V1 1 0.47836500 0.25269400 0.25269400 1
V V2 1 0.50626900 0.23061600 0.75684600 1
V V3 1 0.50626900 0.75684600 0.23061600 1
Cu Cu4 1 0.12572900 0.87427100 0.87427100 1
Cu Cu5 1 0.87412800 0.62587200 0.62587200 1
S S6 1 0.25390800 0.00591600 0.00591600 1
S S7 1 0.73426000 0.00591600 0.00591600 1
S S8 1 0.73997000 0.49345100 0.49345100 1
S S9 1 0.27312800 0.49345100 0.49345100 1
S S10 1 0.74548900 0.02269300 0.48632800 1
S S11 1 0.74548900 0.48632800 0.02269300 1
S S12 1 0.25637400 0.00076000 0.48649200 1
S S13 1 0.25637400 0.48649200 0.00076000 1
|
# generated using pymatgen
data_V2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98307300
_cell_length_b 6.98307300
_cell_length_c 9.82269200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2CuS4
_chemical_formula_sum 'V8 Cu4 S16'
_cell_volume 478.98696027
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.23105800 0.37842300 1.0
V V1 1 0.50000000 0.76894200 0.37842300 1.0
V V2 1 0.23105800 0.50000000 0.62157700 1.0
V V3 1 0.76894200 0.50000000 0.62157700 1.0
V V4 1 0.00000000 0.73105800 0.87842300 1.0
V V5 1 0.00000000 0.26894200 0.87842300 1.0
V V6 1 0.73105800 0.00000000 0.12157700 1.0
V V7 1 0.26894200 0.00000000 0.12157700 1.0
Cu Cu8 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu10 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.25000000 1.0
S S12 1 0.50000000 0.24017600 0.13164500 1.0
S S13 1 0.50000000 0.75982400 0.13164500 1.0
S S14 1 0.50000000 0.26657900 0.61918000 1.0
S S15 1 0.50000000 0.73342100 0.61918000 1.0
S S16 1 0.26657900 0.50000000 0.38082000 1.0
S S17 1 0.73342100 0.50000000 0.38082000 1.0
S S18 1 0.25982400 0.00000000 0.36835500 1.0
S S19 1 0.74017600 0.00000000 0.36835500 1.0
S S20 1 0.00000000 0.74017600 0.63164500 1.0
S S21 1 0.00000000 0.25982400 0.63164500 1.0
S S22 1 0.00000000 0.76657900 0.11918000 1.0
S S23 1 0.00000000 0.23342100 0.11918000 1.0
S S24 1 0.76657900 0.00000000 0.88082000 1.0
S S25 1 0.23342100 0.00000000 0.88082000 1.0
S S26 1 0.75982400 0.50000000 0.86835500 1.0
S S27 1 0.24017600 0.50000000 0.86835500 1.0
|
[
[
0.6122678974999082,
1.4435163983037467,
2.681434463460747
],
[
3.394015184156883,
1.4435163983037467,
4.281202553916321
],
[
3.5170365773309875,
1.3173956552637454,
7.813346480215214
],
[
4.588392714329078,
4.3234885355038015,
5.9504251949875275
],
[
2.5367707392487637,
4.994279741748577,
9.517875937029622
],
[
6.536095952322553,
3.57529856363492,
9.528135304565572
],
[
1.5404623247378477,
0.03379519502783986,
0.9404451355375585
],
[
4.431976535728249,
0.03379519502783986,
2.603339601195641
],
[
5.458924957974723,
2.8188425932526378,
7.688008891627423
],
[
2.6487351861257853,
2.8188425932526378,
6.0718836789984545
],
[
4.533726764650002,
0.12963393522088743,
6.045473794359609
],
[
5.4776452082528175,
2.7781524015380836,
4.404146788912298
],
[
1.5448094489049304,
0.004341505784509516,
4.278279592737175
],
[
2.533715362927994,
2.77908925278632,
2.558726390304371
]
] |
[
[
6.019573585600562,
0,
3.4618247986020303
],
[
2.0359085133840544,
5.712507611196731,
3.4243348872877135
],
[
0,
0,
6.96446237
]
] |
[
23,
23,
23,
23,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.047339
| 0
| 0.055852
| 119
| 119
|
[
"Cu",
"S",
"V"
] |
mp-1070599
|
mp-1070599
|
CsYbCl3
|
# generated using pymatgen
data_CsYbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42572500
_cell_length_b 5.42572500
_cell_length_c 5.42572500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsYbCl3
_chemical_formula_sum 'Cs1 Yb1 Cl3'
_cell_volume 159.72516079
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Yb Yb1 1 0.50000000 0.50000000 0.50000000 1
Cl Cl2 1 0.50000000 0.50000000 0.00000000 1
Cl Cl3 1 0.50000000 0.00000000 0.50000000 1
Cl Cl4 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CsYbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42572500
_cell_length_b 5.42572500
_cell_length_c 5.42572500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsYbCl3
_chemical_formula_sum 'Cs1 Yb1 Cl3'
_cell_volume 159.72516079
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl2 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl3 1 0.50000000 0.00000000 0.50000000 1.0
Cl Cl4 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.7128625,
2.7128625,
2.7128625000000004
],
[
2.7128625,
2.7128625,
3.3222983771518864e-16
],
[
2.7128625,
0,
2.7128625
],
[
-1.6611491885759432e-16,
2.7128625,
2.7128625
]
] |
[
[
5.425725,
0,
3.3222983771518864e-16
],
[
-3.3222983771518864e-16,
5.425725,
3.3222983771518864e-16
],
[
0,
0,
5.425725
]
] |
[
55,
70,
17,
17,
17
] |
[
1,
1,
1
] | -2.700903
| 5.3852
| 0
| 221
| 221
|
[
"Cl",
"Cs",
"Yb"
] |
mp-22511
|
mp-22511
|
Ce2MgGe2
|
# generated using pymatgen
data_Ce2MgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43768700
_cell_length_b 7.43768700
_cell_length_c 4.35896700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2MgGe2
_chemical_formula_sum 'Ce4 Mg2 Ge4'
_cell_volume 241.13451457
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32217200 0.82217200 0.50000000 1
Ce Ce1 1 0.82217200 0.67782800 0.50000000 1
Ce Ce2 1 0.17782800 0.32217200 0.50000000 1
Ce Ce3 1 0.67782800 0.17782800 0.50000000 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1
Ge Ge6 1 0.37777000 0.12223000 0.00000000 1
Ge Ge7 1 0.62223000 0.87777000 0.00000000 1
Ge Ge8 1 0.12223000 0.62223000 0.00000000 1
Ge Ge9 1 0.87777000 0.37777000 0.00000000 1
|
# generated using pymatgen
data_Ce2MgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43768700
_cell_length_b 7.43768700
_cell_length_c 4.35896700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2MgGe2
_chemical_formula_sum 'Ce4 Mg2 Ge4'
_cell_volume 241.13451457
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82217200 0.32217200 0.50000000 1.0
Ce Ce1 1 0.67782800 0.82217200 0.50000000 1.0
Ce Ce2 1 0.32217200 0.17782800 0.50000000 1.0
Ce Ce3 1 0.17782800 0.67782800 0.50000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge6 1 0.12223000 0.37777000 0.00000000 1.0
Ge Ge7 1 0.87777000 0.62223000 0.00000000 1.0
Ge Ge8 1 0.62223000 0.12223000 0.00000000 1.0
Ge Ge9 1 0.37777000 0.87777000 0.00000000 1.0
|
[
[
2.1794835,
2.396214496164,
6.115057996164
],
[
2.1794834999999995,
6.115057996164,
5.041472503836001
],
[
2.1794835,
1.3226290038360002,
2.3962144961640006
],
[
2.1794834999999995,
5.041472503836,
1.3226290038360007
],
[
0,
0,
0
],
[
-2.27713489440247e-16,
3.7188435,
3.7188435000000006
],
[
-1.720466498116842e-16,
2.80973501799,
0.9091084820100003
],
[
4.358967,
4.62795198201,
6.5285785179900016
],
[
-5.566683962856275e-17,
0.90910848201,
4.62795198201
],
[
4.358967,
6.528578517990001,
2.809735017990001
]
] |
[
[
4.358967,
0,
2.66909749206947e-16
],
[
-4.55426978880494e-16,
7.437687,
4.55426978880494e-16
],
[
0,
0,
7.437687
]
] |
[
58,
58,
58,
58,
12,
12,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.653861
| 0
| 0
| 127
| 127
|
[
"Ce",
"Mg",
"Ge"
] |
mp-19862
|
mp-19862
|
EuSi2
|
# generated using pymatgen
data_EuSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11587362
_cell_length_b 4.11587362
_cell_length_c 4.22719300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999384
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuSi2
_chemical_formula_sum 'Eu1 Si2'
_cell_volume 62.01643493
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Si Si1 1 0.66666700 0.33333300 0.50000000 1
Si Si2 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_EuSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11587362
_cell_length_b 4.11587362
_cell_length_c 4.22719300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuSi2
_chemical_formula_sum 'Eu1 Si2'
_cell_volume 62.01643118
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Si Si1 1 0.66666667 0.33333333 0.50000000 1.0
Si Si2 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-6.704220143195224e-16,
2.3763006687063153,
2.1135965000000003
],
[
2.057937001611134,
1.1881503343531574,
2.1135965000000008
]
] |
[
[
4.115874003222268,
0,
1.1659322131536931e-15
],
[
-2.0579370016111347,
3.5644510030594727,
2.520245727214015e-16
],
[
0,
0,
4.227193
]
] |
[
63,
14,
14
] |
[
1,
1,
1
] | -0.448429
| 0
| 0.011523
| 191
| 191
|
[
"Eu",
"Si"
] |
mp-7249
|
mp-7249
|
Ba3Nb2ZnO9
|
# generated using pymatgen
data_Ba3Nb2ZnO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87142730
_cell_length_b 5.87142730
_cell_length_c 7.21180700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999215
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Nb2ZnO9
_chemical_formula_sum 'Ba3 Nb2 Zn1 O9'
_cell_volume 215.30897722
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33445300 1
Ba Ba1 1 0.33333300 0.66666700 0.66554700 1
Ba Ba2 1 0.00000000 0.00000000 0.00000000 1
Nb Nb3 1 0.33333300 0.66666700 0.17726500 1
Nb Nb4 1 0.66666700 0.33333300 0.82273500 1
Zn Zn5 1 0.00000000 0.00000000 0.50000000 1
O O6 1 0.82801000 0.17199000 0.67551000 1
O O7 1 0.82801000 0.65602000 0.67551000 1
O O8 1 0.34398000 0.17199000 0.67551000 1
O O9 1 0.65602000 0.82801000 0.32449000 1
O O10 1 0.17199000 0.34398000 0.32449000 1
O O11 1 0.17199000 0.82801000 0.32449000 1
O O12 1 0.50000000 0.00000000 0.00000000 1
O O13 1 0.00000000 0.50000000 0.00000000 1
O O14 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Ba3Nb2ZnO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87142730
_cell_length_b 5.87142730
_cell_length_c 7.21180700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Nb2ZnO9
_chemical_formula_sum 'Ba3 Nb2 Zn1 O9'
_cell_volume 215.30895995
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33445300 1.0
Ba Ba1 1 0.33333333 0.66666667 0.66554700 1.0
Ba Ba2 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb3 1 0.33333333 0.66666667 0.17726500 1.0
Nb Nb4 1 0.66666667 0.33333333 0.82273500 1.0
Zn Zn5 1 0.00000000 0.00000000 0.50000000 1.0
O O6 1 0.82801000 0.17199000 0.67551000 1.0
O O7 1 0.82801000 0.65602000 0.67551000 1.0
O O8 1 0.34398000 0.17199000 0.67551000 1.0
O O9 1 0.65602000 0.82801000 0.32449000 1.0
O O10 1 0.17199000 0.34398000 0.32449000 1.0
O O11 1 0.17199000 0.82801000 0.32449000 1.0
O O12 1 0.50000000 0.00000000 0.00000000 1.0
O O13 1 0.00000000 0.50000000 0.00000000 1.0
O O14 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
-5.873608265191024e-16,
3.389869998109886,
4.799796513429001
],
[
2.9357139983303675,
1.694934999054943,
2.4120104865710013
],
[
0,
0,
0
],
[
2.9357139983303675,
1.694934999054943,
5.933406032145001
],
[
-5.873608265191024e-16,
3.389869998109886,
1.2784009678550008
],
[
0,
0,
3.6059035
],
[
2.789852022205975e-16,
1.7490712229247574,
2.34015925343
],
[
-1.4209736466118488,
4.21026938570245,
2.3401592534300004
],
[
1.4209736466118477,
4.21026938570245,
2.3401592534300004
],
[
1.5147403517185192,
0.8745356114623789,
4.871647746570002
],
[
4.356687644942215,
0.8745356114623789,
4.871647746570002
],
[
2.935713998330367,
3.335733774240071,
4.8716477465700025
],
[
1.467856999165184,
2.542402498582414,
7.211807000000001
],
[
4.40357099749555,
2.542402498582414,
1.843000801225322e-15
],
[
2.935713998330368,
2.7232631566584357e-16,
8.316200924955188e-16
]
] |
[
[
5.871427996660736,
0,
1.6632401849910375e-15
],
[
-2.935713998330369,
5.084804997164828,
3.595212324685693e-16
],
[
0,
0,
7.211807
]
] |
[
56,
56,
56,
41,
41,
30,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.07131
| 2.7269
| 0
| 164
| 164
|
[
"Ba",
"Nb",
"O",
"Zn"
] |
mp-977463
|
mp-977463
|
MgMnRh2
|
# generated using pymatgen
data_MgMnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34855821
_cell_length_b 4.34855821
_cell_length_c 4.34855821
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMnRh2
_chemical_formula_sum 'Mg1 Mn1 Rh2'
_cell_volume 58.14613691
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_MgMnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14979000
_cell_length_b 6.14979000
_cell_length_c 6.14979000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMnRh2
_chemical_formula_sum 'Mg4 Mn4 Rh8'
_cell_volume 232.58454734
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn6 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn7 1 0.50000000 0.50000000 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
|
[
[
2.510641253130257,
1.7752914552150967,
4.34855821
],
[
0,
0,
0
],
[
3.7659618796953858,
2.662937182822645,
6.522837314999999
],
[
1.25532062656513,
0.8876457276075476,
2.1742791050000014
]
] |
[
[
3.765961879695386,
0,
2.1742791049999997
],
[
1.255320626565128,
3.5505829104301934,
2.1742791049999997
],
[
0,
0,
4.34855821
]
] |
[
12,
25,
45,
45
] |
[
1,
1,
1
] | -0.323568
| 0
| 0
| 225
| 225
|
[
"Mg",
"Mn",
"Rh"
] |
mp-1013548
|
mp-1013548
|
Ca3SbN
|
# generated using pymatgen
data_Ca3SbN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87420100
_cell_length_b 4.87420100
_cell_length_c 4.87420100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3SbN
_chemical_formula_sum 'Ca3 Sb1 N1'
_cell_volume 115.80046501
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.50000000 1
Ca Ca1 1 0.50000000 0.00000000 0.50000000 1
Ca Ca2 1 0.50000000 0.50000000 0.00000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ca3SbN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87420100
_cell_length_b 4.87420100
_cell_length_c 4.87420100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3SbN
_chemical_formula_sum 'Ca3 Sb1 N1'
_cell_volume 115.80046501
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca1 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-1.4922936632627072e-16,
2.4371005,
2.4371005
],
[
2.4371005,
0,
2.4371005
],
[
2.4371005,
2.4371005,
2.9845873265254145e-16
],
[
0,
0,
0
],
[
2.4371005,
2.4371005,
2.4371005000000006
]
] |
[
[
4.874201,
0,
2.9845873265254145e-16
],
[
-2.9845873265254145e-16,
4.874201,
2.9845873265254145e-16
],
[
0,
0,
4.874201
]
] |
[
20,
20,
20,
51,
7
] |
[
1,
1,
1
] | -1.203127
| 0.7798
| 0
| 221
| 221
|
[
"Ca",
"Sb",
"N"
] |
mp-29641
|
mp-29641
|
GeSb4Te7
|
# generated using pymatgen
data_GeSb4Te7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32424386
_cell_length_b 4.32424386
_cell_length_c 24.30222300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999793
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeSb4Te7
_chemical_formula_sum 'Ge1 Sb4 Te7'
_cell_volume 393.54735534
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.00000000 0.50000000 1
Sb Sb1 1 0.66666700 0.33333300 0.91805400 1
Sb Sb2 1 0.33333300 0.66666700 0.34691500 1
Sb Sb3 1 0.33333300 0.66666700 0.08194600 1
Sb Sb4 1 0.66666700 0.33333300 0.65308500 1
Te Te5 1 0.33333300 0.66666700 0.84764100 1
Te Te6 1 0.66666700 0.33333300 0.15235900 1
Te Te7 1 0.00000000 0.00000000 0.72332900 1
Te Te8 1 0.66666700 0.33333300 0.43001000 1
Te Te9 1 0.33333300 0.66666700 0.56999000 1
Te Te10 1 0.00000000 0.00000000 0.00000000 1
Te Te11 1 0.00000000 0.00000000 0.27667100 1
|
# generated using pymatgen
data_GeSb4Te7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32424386
_cell_length_b 4.32424386
_cell_length_c 24.30222300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeSb4Te7
_chemical_formula_sum 'Ge1 Sb4 Te7'
_cell_volume 393.54734627
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb1 1 0.66666667 0.33333333 0.91805400 1.0
Sb Sb2 1 0.33333333 0.66666667 0.34691500 1.0
Sb Sb3 1 0.33333333 0.66666667 0.08194600 1.0
Sb Sb4 1 0.66666667 0.33333333 0.65308500 1.0
Te Te5 1 0.33333333 0.66666667 0.84764100 1.0
Te Te6 1 0.66666667 0.33333333 0.15235900 1.0
Te Te7 1 0.00000000 0.00000000 0.72332900 1.0
Te Te8 1 0.66666667 0.33333333 0.43001000 1.0
Te Te9 1 0.33333333 0.66666667 0.56999000 1.0
Te Te10 1 0.00000000 0.00000000 0.00000000 1.0
Te Te11 1 0.00000000 0.00000000 0.27667100 1.0
|
[
[
0,
0,
12.1511115
],
[
6.541343764692506e-16,
2.496603330574646,
1.9914699659580024
],
[
2.1621219976485553,
1.2483016652873227,
15.871417307955003
],
[
2.1621219976485553,
1.2483016652873227,
22.310753034042005
],
[
6.541343764692506e-16,
2.496603330574646,
8.430805692045
],
[
2.1621219976485553,
1.2483016652873227,
3.702662394057002
],
[
6.541343764692506e-16,
2.496603330574646,
20.599560605943
],
[
0,
0,
6.723720339633
],
[
6.541343764692506e-16,
2.496603330574646,
13.852024087770001
],
[
2.1621219976485553,
1.2483016652873227,
10.450198912230002
],
[
0,
0,
0
],
[
0,
0,
17.578502660367
]
] |
[
[
4.324243995297109,
0,
1.2249586279138238e-15
],
[
-2.1621219976485535,
3.7449049958619685,
2.647835700940798e-16
],
[
0,
0,
24.302223
]
] |
[
32,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.366026
| 0.5218
| 0.003847
| 164
| 164
|
[
"Ge",
"Sb",
"Te"
] |
mp-758265
|
mp-758265
|
LiCu2F6
|
# generated using pymatgen
data_LiCu2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67194100
_cell_length_b 4.67194100
_cell_length_c 9.06660600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCu2F6
_chemical_formula_sum 'Li2 Cu4 F12'
_cell_volume 197.89710571
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Cu Cu2 1 0.50000000 0.50000000 0.66869000 1
Cu Cu3 1 0.50000000 0.50000000 0.33131000 1
Cu Cu4 1 0.00000000 0.00000000 0.83131000 1
Cu Cu5 1 0.00000000 0.00000000 0.16869000 1
F F6 1 0.68971900 0.31028100 0.50000000 1
F F7 1 0.69764000 0.30236000 0.82851700 1
F F8 1 0.69764000 0.30236000 0.17148300 1
F F9 1 0.80236000 0.80236000 0.67148300 1
F F10 1 0.80236000 0.80236000 0.32851700 1
F F11 1 0.81028100 0.81028100 0.00000000 1
F F12 1 0.18971900 0.18971900 0.00000000 1
F F13 1 0.19764000 0.19764000 0.67148300 1
F F14 1 0.19764000 0.19764000 0.32851700 1
F F15 1 0.30236000 0.69764000 0.17148300 1
F F16 1 0.30236000 0.69764000 0.82851700 1
F F17 1 0.31028100 0.68971900 0.50000000 1
|
# generated using pymatgen
data_LiCu2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67194100
_cell_length_b 4.67194100
_cell_length_c 9.06660600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCu2F6
_chemical_formula_sum 'Li2 Cu4 F12'
_cell_volume 197.89710571
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.50000000 0.66869000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.33131000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.83131000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.16869000 1.0
F F6 1 0.68971900 0.31028100 0.50000000 1.0
F F7 1 0.69764000 0.30236000 0.82851700 1.0
F F8 1 0.69764000 0.30236000 0.17148300 1.0
F F9 1 0.80236000 0.80236000 0.67148300 1.0
F F10 1 0.80236000 0.80236000 0.32851700 1.0
F F11 1 0.81028100 0.81028100 0.00000000 1.0
F F12 1 0.18971900 0.18971900 0.00000000 1.0
F F13 1 0.19764000 0.19764000 0.67148300 1.0
F F14 1 0.19764000 0.19764000 0.32851700 1.0
F F15 1 0.30236000 0.69764000 0.17148300 1.0
F F16 1 0.30236000 0.69764000 0.82851700 1.0
F F17 1 0.31028100 0.68971900 0.50000000 1.0
|
[
[
2.3359705,
2.3359705,
2.8607387957276425e-16
],
[
0,
0,
4.533303
],
[
2.3359705,
2.3359705,
6.06274876614
],
[
2.3359705,
2.3359705,
3.0038572338600003
],
[
0,
0,
7.53716023386
],
[
0,
0,
1.52944576614
],
[
3.222326474579,
1.449614525421,
4.533303
],
[
3.2593329192400002,
1.41260808076,
7.511837203302
],
[
3.2593329192400002,
1.41260808076,
1.5547687966980004
],
[
3.74857858076,
3.7485785807600003,
6.088071796698001
],
[
3.74857858076,
3.7485785807600003,
2.9785342033020004
],
[
3.785585025421,
3.7855850254210006,
4.63600458428198e-16
],
[
0.8863559745790001,
0.8863559745790001,
1.0854730071733053e-16
],
[
0.92336241924,
0.9233624192400001,
6.088071796698001
],
[
0.92336241924,
0.9233624192400001,
2.9785342033020004
],
[
1.4126080807599999,
3.2593329192400002,
1.5547687966980004
],
[
1.4126080807599999,
3.2593329192400002,
7.511837203302
],
[
1.4496145254209998,
3.222326474579,
4.533303
]
] |
[
[
4.671941,
0,
2.8607387957276425e-16
],
[
-2.8607387957276425e-16,
4.671941,
2.8607387957276425e-16
],
[
0,
0,
9.066606
]
] |
[
3,
3,
29,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.106953
| 0
| 0
| 136
| 136
|
[
"Cu",
"F",
"Li"
] |
mp-1228820
|
mp-1228820
|
CsHgBrCl2
|
# generated using pymatgen
data_CsHgBrCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44250700
_cell_length_b 5.44250700
_cell_length_c 5.61260700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsHgBrCl2
_chemical_formula_sum 'Cs1 Hg1 Br1 Cl2'
_cell_volume 166.25037216
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Hg Hg1 1 0.50000000 0.50000000 0.50000000 1
Br Br2 1 0.50000000 0.50000000 0.00000000 1
Cl Cl3 1 0.50000000 0.00000000 0.50000000 1
Cl Cl4 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CsHgBrCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44250700
_cell_length_b 5.44250700
_cell_length_c 5.61260700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsHgBrCl2
_chemical_formula_sum 'Cs1 Hg1 Br1 Cl2'
_cell_volume 166.25037216
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg1 1 0.50000000 0.50000000 0.50000000 1.0
Br Br2 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl3 1 0.50000000 0.00000000 0.50000000 1.0
Cl Cl4 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.7212535,
2.7212535,
2.8063035000000003
],
[
2.7212535,
2.7212535,
3.3325743884435317e-16
],
[
2.7212535,
0,
2.8063035
],
[
-1.6662871942217659e-16,
2.7212535,
2.8063035
]
] |
[
[
5.442507,
0,
3.3325743884435317e-16
],
[
-3.3325743884435317e-16,
5.442507,
3.3325743884435317e-16
],
[
0,
0,
5.612607
]
] |
[
55,
80,
35,
17,
17
] |
[
1,
1,
1
] | -1.448062
| 0
| 0.041569
| 123
| 123
|
[
"Br",
"Cl",
"Cs",
"Hg"
] |
mp-12602
|
mp-12602
|
PrZn5
|
# generated using pymatgen
data_PrZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41942636
_cell_length_b 5.41942636
_cell_length_c 4.27547200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000434
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrZn5
_chemical_formula_sum 'Pr1 Zn5'
_cell_volume 108.74800972
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zn Zn1 1 0.00000000 0.50000000 0.50000000 1
Zn Zn2 1 0.33333300 0.66666700 0.00000000 1
Zn Zn3 1 0.66666700 0.33333300 0.00000000 1
Zn Zn4 1 0.50000000 0.00000000 0.50000000 1
Zn Zn5 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_PrZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41942636
_cell_length_b 5.41942636
_cell_length_c 4.27547200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrZn5
_chemical_formula_sum 'Pr1 Zn5'
_cell_volume 108.74801467
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zn Zn1 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.33333333 0.66666667 0.00000000 1.0
Zn Zn3 1 0.66666667 0.33333333 0.00000000 1.0
Zn Zn4 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn5 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.1377360000000016,
4.693360696445588,
3.555093607599299e-7
],
[
4.275472000000001,
3.1289071309637255,
2.3700624060689945e-7
],
[
4.275472000000001,
1.564453565481863,
2.709713298503121
],
[
2.1377360000000007,
2.3466803482227943,
1.3548567677546808
],
[
2.1377360000000007,
2.3466803482227943,
-1.3548564122453195
]
] |
[
[
4.275472,
0,
2.617971549822066e-16
],
[
1.796885385518557e-15,
4.6933606964455885,
-2.70971282449064
],
[
0,
0,
5.419426360000001
]
] |
[
59,
30,
30,
30,
30,
30
] |
[
1,
1,
1
] | -0.304948
| 0
| 0.007805
| 191
| 191
|
[
"Pr",
"Zn"
] |
mp-38971
|
mp-38971
|
Eu(YS2)2
|
# generated using pymatgen
data_Eu(YS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32026000
_cell_length_b 7.32026000
_cell_length_c 7.32026000
_cell_angle_alpha 109.27287947
_cell_angle_beta 109.27287947
_cell_angle_gamma 109.86863539
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(YS2)2
_chemical_formula_sum 'Eu2 Y4 S8'
_cell_volume 301.95480559
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.50000000 0.00000000 1
Eu Eu1 1 0.75000000 0.25000000 0.50000000 1
Y Y2 1 0.00040800 0.37500000 0.12540800 1
Y Y3 1 0.12500000 0.99959200 0.37459200 1
Y Y4 1 0.24959200 0.87500000 0.87459200 1
Y Y5 1 0.62500000 0.75040800 0.62540800 1
S S6 1 0.88413400 0.63635300 0.89892200 1
S S7 1 0.88635300 0.63413400 0.39892200 1
S S8 1 0.01478800 0.11586600 0.75221800 1
S S9 1 0.23521200 0.48743100 0.60107800 1
S S10 1 0.36586600 0.76478800 0.25221800 1
S S11 1 0.51256900 0.11364700 0.74778200 1
S S12 1 0.36364700 0.26256900 0.24778200 1
S S13 1 0.73743100 0.98521200 0.10107800 1
|
# generated using pymatgen
data_Eu(YS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47338600
_cell_length_b 8.47338600
_cell_length_c 8.41120000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(YS2)2
_chemical_formula_sum 'Eu4 Y8 S16'
_cell_volume 603.90961049
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.00000000 0.75000000 1.0
Eu Eu1 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu2 1 0.00000000 0.50000000 0.25000000 1.0
Eu Eu3 1 0.50000000 0.50000000 0.00000000 1.0
Y Y4 1 0.37540800 0.25000000 0.37500000 1.0
Y Y5 1 0.25000000 0.62459200 0.62500000 1.0
Y Y6 1 0.62459200 0.75000000 0.37500000 1.0
Y Y7 1 0.75000000 0.37540800 0.62500000 1.0
Y Y8 1 0.87540800 0.75000000 0.87500000 1.0
Y Y9 1 0.75000000 0.12459200 0.12500000 1.0
Y Y10 1 0.12459200 0.25000000 0.87500000 1.0
Y Y11 1 0.25000000 0.87540800 0.12500000 1.0
S S12 1 0.07335150 0.32557050 0.56078250 1.0
S S13 1 0.82557050 0.07335150 0.81078250 1.0
S S14 1 0.82557050 0.42664850 0.93921750 1.0
S S15 1 0.67442950 0.42664850 0.31078250 1.0
S S16 1 0.42664850 0.32557050 0.68921750 1.0
S S17 1 0.07335150 0.17442950 0.18921750 1.0
S S18 1 0.67442950 0.07335150 0.43921750 1.0
S S19 1 0.42664850 0.17442950 0.06078250 1.0
S S20 1 0.57335150 0.82557050 0.06078250 1.0
S S21 1 0.32557050 0.57335150 0.31078250 1.0
S S22 1 0.32557050 0.92664850 0.43921750 1.0
S S23 1 0.17442950 0.92664850 0.81078250 1.0
S S24 1 0.92664850 0.82557050 0.18921750 1.0
S S25 1 0.57335150 0.67442950 0.68921750 1.0
S S26 1 0.17442950 0.57335150 0.93921750 1.0
S S27 1 0.92664850 0.67442950 0.56078250 1.0
|
[
[
-1.714778572133237,
2.984740582604045,
2.4161807566587923
],
[
0.8828385466732778,
4.477110873906069,
-1.2439492435887827
],
[
5.18745189654985,
1.4899347429866179,
3.6710955801511838
],
[
2.1781040761512487,
3.7309257282550568,
2.4271463369333577
],
[
0.8651716271297991,
0.002435548315406006,
2.441074041024272
],
[
2.1597408753951655,
0.7461851456510121,
6.101204040900891
],
[
-1.8306114796700372,
4.4020804651405685,
5.133131807615694
],
[
3.346783684639461,
1.404093603830926,
1.53062497606188
],
[
0.4650251976263346,
2.170789886765593,
0.41867525894579516
],
[
-0.2832421334024226,
5.291067539225688,
1.4730018074682165
],
[
3.409295093461018,
3.059776960850711,
-2.2500656977848936
],
[
0.48807468626153006,
2.1840242265088596,
4.078800426582087
],
[
5.14712315422945,
0.08827071798993223,
-1.0061212868073959
],
[
3.17937445877384,
5.27782126052009,
0.28667573257319495
]
] |
[
[
6.910012809746268,
0,
-2.4161807571539407
],
[
-3.4295571442664747,
5.969481165208091,
-2.4878984866824165
],
[
0,
0,
7.320260000000001
]
] |
[
63,
63,
39,
39,
39,
39,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.358318
| 0.4536
| 0.021692
| 122
| 122
|
[
"Eu",
"S",
"Y"
] |
mp-27840
|
mp-27840
|
Cr3Se4
|
# generated using pymatgen
data_Cr3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91890700
_cell_length_b 6.91890700
_cell_length_c 6.43459467
_cell_angle_alpha 63.86083131
_cell_angle_beta 63.86083131
_cell_angle_gamma 30.84184850
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3Se4
_chemical_formula_sum 'Cr3 Se4'
_cell_volume 140.46314124
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Cr Cr1 1 0.76168500 0.76168500 0.21774000 1
Cr Cr2 1 0.23831500 0.23831500 0.78226000 1
Se Se3 1 0.13426000 0.13426000 0.52273100 1
Se Se4 1 0.86574000 0.86574000 0.47726900 1
Se Se5 1 0.62280300 0.62280300 0.04895400 1
Se Se6 1 0.37719700 0.37719700 0.95104600 1
|
# generated using pymatgen
data_Cr3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.33963000
_cell_length_b 3.67958800
_cell_length_c 6.43459467
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.19407456
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3Se4
_chemical_formula_sum 'Cr6 Se8'
_cell_volume 280.92628249
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1.0
Cr Cr1 1 0.26168500 0.50000000 0.78226000 1.0
Cr Cr2 1 0.23831500 0.00000000 0.21774000 1.0
Cr Cr3 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr4 1 0.76168500 0.00000000 0.78226000 1.0
Cr Cr5 1 0.73831500 0.50000000 0.21774000 1.0
Se Se6 1 0.13426000 0.00000000 0.47726900 1.0
Se Se7 1 0.36574000 0.50000000 0.52273100 1.0
Se Se8 1 0.12280300 0.50000000 0.95104600 1.0
Se Se9 1 0.37719700 0.00000000 0.04895400 1.0
Se Se10 1 0.63426000 0.50000000 0.47726900 1.0
Se Se11 1 0.86574000 0.00000000 0.52273100 1.0
Se Se12 1 0.62280300 0.00000000 0.95104600 1.0
Se Se13 1 0.87719700 0.50000000 0.04895400 1.0
|
[
[
1.3825872118335083,
2.861669001436632,
-1.9066062075512986
],
[
0.6750710070739389,
1.2461996167456242,
2.4473385221237733
],
[
2.0901034165930774,
4.477138386127641,
0.6583560627736285
],
[
2.6621353765200357,
2.9917661975799446,
2.732146577764408
],
[
0.10303904714698044,
2.731571805293321,
0.373548007132995
],
[
1.299682606997954,
0.28018028859265715,
4.7117462864050434
],
[
1.465491816669063,
5.4431577142806065,
-1.606051701507643
]
] |
[
[
3.54711679536733,
0,
-0.978432564849891
],
[
-0.7819423717003137,
5.723338002873265,
-2.8347798502527066
],
[
0,
0,
6.918907
]
] |
[
24,
24,
24,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.766725
| 0
| 0.005077
| 12
| 12
|
[
"Cr",
"Se"
] |
mp-753827
|
mp-753827
|
Li3Mn4CuO8
|
# generated using pymatgen
data_Li3Mn4CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99346200
_cell_length_b 5.99346200
_cell_length_c 6.15734625
_cell_angle_alpha 59.29034648
_cell_angle_beta 59.29034648
_cell_angle_gamma 61.78355708
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn4CuO8
_chemical_formula_sum 'Li3 Mn4 Cu1 O8'
_cell_volume 156.62861876
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.50000000 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Li Li2 1 0.00000000 0.50000000 0.50000000 1
Mn Mn3 1 0.50000000 0.50000000 0.50000000 1
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1
Mn Mn6 1 0.00000000 0.50000000 0.00000000 1
Cu Cu7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.26109900 0.26109900 0.19644800 1
O O9 1 0.76990300 0.25585500 0.24247200 1
O O10 1 0.25585500 0.76990300 0.24247200 1
O O11 1 0.74552100 0.74552100 0.27339100 1
O O12 1 0.25447900 0.25447900 0.72660900 1
O O13 1 0.74414500 0.23009700 0.75752800 1
O O14 1 0.23009700 0.74414500 0.75752800 1
O O15 1 0.73890100 0.73890100 0.80355300 1
|
# generated using pymatgen
data_Li3Mn4CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.28644201
_cell_length_b 6.15430401
_cell_length_c 6.15734625
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.52055139
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn4CuO8
_chemical_formula_sum 'Li6 Mn8 Cu2 O16'
_cell_volume 313.25723787
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.75000000 0.25000000 0.50000000 1.0
Li Li3 1 0.25000000 0.25000000 0.50000000 1.0
Li Li4 1 0.50000000 0.50000000 0.50000000 1.0
Li Li5 1 0.25000000 0.75000000 0.50000000 1.0
Mn Mn6 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn7 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn8 1 0.75000000 0.75000000 0.00000000 1.0
Mn Mn9 1 0.25000000 0.75000000 0.00000000 1.0
Mn Mn10 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn11 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn12 1 0.25000000 0.25000000 0.00000000 1.0
Mn Mn13 1 0.75000000 0.25000000 0.00000000 1.0
Cu Cu14 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.73890100 0.00000000 0.19644800 1.0
O O17 1 0.48712100 0.74297600 0.24247200 1.0
O O18 1 0.98712100 0.75702400 0.24247200 1.0
O O19 1 0.75447900 0.50000000 0.27339100 1.0
O O20 1 0.74552100 0.00000000 0.72660900 1.0
O O21 1 0.51287900 0.74297600 0.75752800 1.0
O O22 1 0.01287900 0.75702400 0.75752800 1.0
O O23 1 0.76109900 0.50000000 0.80355200 1.0
O O24 1 0.23890100 0.50000000 0.19644800 1.0
O O25 1 0.98712100 0.24297600 0.24247200 1.0
O O26 1 0.48712100 0.25702400 0.24247200 1.0
O O27 1 0.25447900 0.00000000 0.27339100 1.0
O O28 1 0.24552100 0.50000000 0.72660900 1.0
O O29 1 0.01287900 0.24297600 0.75752800 1.0
O O30 1 0.51287900 0.25702400 0.75752800 1.0
O O31 1 0.26109900 0.00000000 0.80355200 1.0
|
[
[
0.9464853846769969,
2.4682514597191028,
1.4308598217637558
],
[
2.6388615359889265,
0,
1.5857610174535834
],
[
-2.4134818142027497e-17,
3.5199503410004426e-17,
3.0059041370859543
],
[
3.585346920665923,
2.4682514597191028,
0.010716702131385092
],
[
0,
0,
0
],
[
3.585346920665924,
2.4682514597191028,
3.0166208392173393
],
[
2.638861535988927,
3.5199503410004426e-17,
4.5916651545395375
],
[
0.9464853846769965,
2.4682514597191028,
4.43676395884971
],
[
-0.08619050274682168,
3.6475869436758095,
-0.3474700328651608
],
[
1.8512105547126654,
1.1358745122539728,
-0.028980745748354568
],
[
-2.4534346792203063,
3.6734739649853436,
1.1920087331108955
],
[
-0.7615360824821715,
1.2562363264357146,
1.5110205797712541
],
[
2.6545068518361656,
3.6802665930024903,
1.350699063756257
],
[
4.346405448574299,
1.263028954452862,
1.6697109104166148
],
[
0.04176021464132726,
3.8006284071842327,
2.890700389275866
],
[
1.979166549823887,
1.2889159757623965,
3.2091928479147063
]
] |
[
[
5.277723071977854,
0,
-2.840286239264741
],
[
-3.38475230262386,
4.9365029194382055,
-0.3098023913796559
],
[
0,
0,
6.0118082741719086
]
] |
[
3,
3,
3,
25,
25,
25,
25,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.930807
| 0
| 0.074027
| 12
| 12
|
[
"Cu",
"Li",
"Mn",
"O"
] |
mp-20954
|
mp-20954
|
DyTiSi
|
# generated using pymatgen
data_DyTiSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03691400
_cell_length_b 4.03691400
_cell_length_c 7.56440300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTiSi
_chemical_formula_sum 'Dy2 Ti2 Si2'
_cell_volume 123.27461456
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.34437900 1
Dy Dy1 1 0.50000000 0.00000000 0.65562100 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1
Si Si4 1 0.00000000 0.50000000 0.76299600 1
Si Si5 1 0.50000000 0.00000000 0.23700400 1
|
# generated using pymatgen
data_DyTiSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03691400
_cell_length_b 4.03691400
_cell_length_c 7.56440300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTiSi
_chemical_formula_sum 'Dy2 Ti2 Si2'
_cell_volume 123.27461456
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.34437900 1.0
Dy Dy1 1 0.50000000 0.00000000 0.65562100 1.0
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1.0
Si Si4 1 0.00000000 0.50000000 0.76299600 1.0
Si Si5 1 0.50000000 0.00000000 0.23700400 1.0
|
[
[
-1.2359484521332847e-16,
2.018457,
2.6050215407370003
],
[
2.018457,
0,
4.959381459263001
],
[
0,
0,
0
],
[
2.018457,
2.018457,
2.4718969042665694e-16
],
[
-1.2359484521332847e-16,
2.018457,
5.771609231388
],
[
2.018457,
0,
1.7927937686120001
]
] |
[
[
4.036914,
0,
2.4718969042665694e-16
],
[
-2.4718969042665694e-16,
4.036914,
2.4718969042665694e-16
],
[
0,
0,
7.564403
]
] |
[
66,
66,
22,
22,
14,
14
] |
[
1,
1,
1
] | -0.628807
| 0
| 0.000546
| 129
| 129
|
[
"Dy",
"Si",
"Ti"
] |
mp-989526
|
mp-989526
|
Cs2KTlF6
|
# generated using pymatgen
data_Cs2KTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76494149
_cell_length_b 6.76494149
_cell_length_c 6.76494149
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KTlF6
_chemical_formula_sum 'Cs2 K1 Tl1 F6'
_cell_volume 218.91581434
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
K K2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.23030800 0.76969200 0.76969200 1
F F5 1 0.23030800 0.76969200 0.23030800 1
F F6 1 0.76969200 0.23030800 0.76969200 1
F F7 1 0.76969200 0.76969200 0.23030800 1
F F8 1 0.23030800 0.23030800 0.76969200 1
F F9 1 0.76969200 0.23030800 0.23030800 1
|
# generated using pymatgen
data_Cs2KTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56707200
_cell_length_b 9.56707200
_cell_length_c 9.56707200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KTlF6
_chemical_formula_sum 'Cs8 K4 Tl4 F24'
_cell_volume 875.66325840
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
K K8 1 0.00000000 0.50000000 0.00000000 1.0
K K9 1 0.00000000 0.00000000 0.50000000 1.0
K K10 1 0.50000000 0.50000000 0.50000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.76969200 0.00000000 1.0
F F17 1 0.00000000 0.50000000 0.73030800 1.0
F F18 1 0.00000000 0.50000000 0.26969200 1.0
F F19 1 0.76969200 0.00000000 0.00000000 1.0
F F20 1 0.73030800 0.50000000 0.00000000 1.0
F F21 1 0.00000000 0.23030800 0.00000000 1.0
F F22 1 0.00000000 0.26969200 0.50000000 1.0
F F23 1 0.00000000 0.00000000 0.23030800 1.0
F F24 1 0.00000000 0.00000000 0.76969200 1.0
F F25 1 0.76969200 0.50000000 0.50000000 1.0
F F26 1 0.73030800 0.00000000 0.50000000 1.0
F F27 1 0.00000000 0.73030800 0.50000000 1.0
F F28 1 0.50000000 0.76969200 0.50000000 1.0
F F29 1 0.50000000 0.50000000 0.23030800 1.0
F F30 1 0.50000000 0.50000000 0.76969200 1.0
F F31 1 0.26969200 0.00000000 0.50000000 1.0
F F32 1 0.23030800 0.50000000 0.50000000 1.0
F F33 1 0.50000000 0.23030800 0.50000000 1.0
F F34 1 0.50000000 0.26969200 0.00000000 1.0
F F35 1 0.50000000 0.00000000 0.73030800 1.0
F F36 1 0.50000000 0.00000000 0.26969200 1.0
F F37 1 0.26969200 0.50000000 0.00000000 1.0
F F38 1 0.23030800 0.00000000 0.00000000 1.0
F F39 1 0.50000000 0.73030800 0.00000000 1.0
|
[
[
5.85861118545535,
4.142663697570836,
10.147412234999997
],
[
1.9528703951517836,
1.3808878991902789,
3.382470744999999
],
[
3.9057407903035672,
2.7617757983805573,
6.764941489999998
],
[
0,
0,
0
],
[
4.959087835522119,
1.2721181211468575,
8.589392090321077
],
[
2.852393745085018,
4.251433475614256,
8.589392090321079
],
[
4.959087835522117,
1.2721181211468593,
4.9404908896789195
],
[
6.012434880740666,
4.251433475614255,
6.764941489999999
],
[
1.7990466998664676,
1.2721181211468588,
6.764941489999997
],
[
2.8523937450850165,
4.251433475614256,
4.9404908896789195
]
] |
[
[
5.858611185455352,
0,
3.382470744999999
],
[
1.9528703951517823,
5.5235515967611155,
3.382470745
],
[
0,
0,
6.764941489999998
]
] |
[
55,
55,
19,
81,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.731826
| 3.929
| 0
| 225
| 225
|
[
"Cs",
"F",
"K",
"Tl"
] |
mp-20630
|
mp-20630
|
Ho(MnSn)6
|
# generated using pymatgen
data_Ho(MnSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45538972
_cell_length_b 5.45538972
_cell_length_c 8.99316200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999656
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(MnSn)6
_chemical_formula_sum 'Ho1 Mn6 Sn6'
_cell_volume 231.78996232
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.00000000 0.50000000 0.75143200 1
Mn Mn2 1 0.00000000 0.50000000 0.24856800 1
Mn Mn3 1 0.50000000 0.50000000 0.24856800 1
Mn Mn4 1 0.50000000 0.00000000 0.24856800 1
Mn Mn5 1 0.50000000 0.50000000 0.75143200 1
Mn Mn6 1 0.50000000 0.00000000 0.75143200 1
Sn Sn7 1 0.00000000 0.00000000 0.66655900 1
Sn Sn8 1 0.33333300 0.66666700 0.50000000 1
Sn Sn9 1 0.66666700 0.33333300 0.00000000 1
Sn Sn10 1 0.33333300 0.66666700 0.00000000 1
Sn Sn11 1 0.00000000 0.00000000 0.33344100 1
Sn Sn12 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_Ho(MnSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45538972
_cell_length_b 5.45538972
_cell_length_c 8.99316200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(MnSn)6
_chemical_formula_sum 'Ho1 Mn6 Sn6'
_cell_volume 231.78995459
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.75143200 1.0
Mn Mn2 1 0.00000000 0.50000000 0.24856800 1.0
Mn Mn3 1 0.50000000 0.50000000 0.24856800 1.0
Mn Mn4 1 0.50000000 0.00000000 0.24856800 1.0
Mn Mn5 1 0.50000000 0.50000000 0.75143200 1.0
Mn Mn6 1 0.50000000 0.00000000 0.75143200 1.0
Sn Sn7 1 0.00000000 0.00000000 0.66655900 1.0
Sn Sn8 1 0.33333333 0.66666667 0.50000000 1.0
Sn Sn9 1 0.66666667 0.33333333 0.00000000 1.0
Sn Sn10 1 0.33333333 0.66666667 0.00000000 1.0
Sn Sn11 1 0.00000000 0.00000000 0.33344100 1.0
Sn Sn12 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.3638475009140387,
2.3622530015899965,
2.2354122920160004
],
[
-1.3638475009140387,
2.3622530015899965,
6.757749707984
],
[
2.7276950018280797,
1.2583400173006262e-16,
6.757749707984001
],
[
1.3638475009140405,
2.3622530015899974,
6.757749707984001
],
[
2.7276950018280797,
1.2583400173006262e-16,
2.235412292016001
],
[
1.3638475009140405,
2.3622530015899974,
2.235412292016001
],
[
0,
0,
2.998688930442
],
[
2.727695001828081,
1.574835334393331,
4.496581000000001
],
[
1.870526326287993e-15,
3.149670668786663,
7.378262564158782e-16
],
[
2.727695001828081,
1.574835334393331,
1.1416062348967873e-15
],
[
0,
0,
5.994473069558
],
[
1.870526326287993e-15,
3.149670668786663,
4.496581000000001
]
] |
[
[
5.455390003656159,
0,
1.5453862133776963e-15
],
[
-2.727695001828078,
4.724506003179994,
3.340462779349688e-16
],
[
0,
0,
8.993162
]
] |
[
67,
25,
25,
25,
25,
25,
25,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.138356
| 0
| 0
| 191
| 191
|
[
"Ho",
"Mn",
"Sn"
] |
mp-1176621
|
mp-1176621
|
LiMnF4
|
# generated using pymatgen
data_LiMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62709786
_cell_length_b 4.62709786
_cell_length_c 3.18756600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.79295897
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF4
_chemical_formula_sum 'Li1 Mn1 F4'
_cell_volume 68.16483138
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.69326100 0.30673900 0.00000000 1
F F3 1 0.30673900 0.69326100 0.00000000 1
F F4 1 0.21105800 0.21105800 0.50000000 1
F F5 1 0.78894200 0.78894200 0.50000000 1
|
# generated using pymatgen
data_LiMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38228600
_cell_length_b 6.70123600
_cell_length_c 3.18756600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF4
_chemical_formula_sum 'Li2 Mn2 F8'
_cell_volume 136.32966262
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.00000000 0.50000000 0.50000000 1.0
F F4 1 0.50000000 0.80673900 0.00000000 1.0
F F5 1 0.50000000 0.19326100 0.00000000 1.0
F F6 1 0.21105800 0.00000000 0.50000000 1.0
F F7 1 0.78894200 0.00000000 0.50000000 1.0
F F8 1 0.00000000 0.30673900 0.00000000 1.0
F F9 1 0.00000000 0.69326100 0.00000000 1.0
F F10 1 0.71105800 0.50000000 0.50000000 1.0
F F11 1 0.28894200 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.5937829999999997,
2.310800741356975,
2.2008165688599948
],
[
-8.680452147857481e-17,
1.4176254172061942,
3.1386276660740124
],
[
3.187566,
3.2039760655077556,
1.2630054716459775
],
[
1.593783,
0.9754259657386408,
0.9289998867809057
],
[
1.5937829999999997,
3.646175516975309,
3.4726332509390843
]
] |
[
[
3.187566,
0,
1.951821249485466e-16
],
[
-2.82991473137015e-16,
4.62160148271395,
-0.22546472228001072
],
[
0,
0,
4.62709786
]
] |
[
3,
25,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.919268
| 1.3524
| 0.01634
| 65
| 65
|
[
"F",
"Li",
"Mn"
] |
mp-625403
|
mp-625403
|
Nd(HO)3
|
# generated using pymatgen
data_Nd(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70944200
_cell_length_b 6.52242100
_cell_length_c 6.54571285
_cell_angle_alpha 61.00502949
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(HO)3
_chemical_formula_sum 'Nd2 H6 O6'
_cell_volume 138.52072326
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.25000000 0.67082500 0.66734200 1
Nd Nd1 1 0.75000000 0.32917500 0.33265800 1
H H2 1 0.25000000 0.71490500 0.15113900 1
H H3 1 0.25000000 0.14763500 0.71101300 1
H H4 1 0.25000000 0.14673200 0.11499700 1
H H5 1 0.75000000 0.28509500 0.84886100 1
H H6 1 0.75000000 0.85236500 0.28898700 1
H H7 1 0.75000000 0.85326800 0.88500300 1
O O8 1 0.25000000 0.59989200 0.31597700 1
O O9 1 0.25000000 0.08651500 0.60159000 1
O O10 1 0.25000000 0.31044400 0.07678800 1
O O11 1 0.75000000 0.40010800 0.68402300 1
O O12 1 0.75000000 0.91348500 0.39841000 1
O O13 1 0.75000000 0.68955600 0.92321200 1
|
# generated using pymatgen
data_Nd(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52242100
_cell_length_b 3.70944200
_cell_length_c 6.54571285
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.99497051
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(HO)3
_chemical_formula_sum 'Nd2 H6 O6'
_cell_volume 138.52072328
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.32917500 0.75000000 0.66734200 1.0
Nd Nd1 1 0.67082500 0.25000000 0.33265800 1.0
H H2 1 0.28509500 0.75000000 0.15113900 1.0
H H3 1 0.85236500 0.75000000 0.71101300 1.0
H H4 1 0.85326800 0.75000000 0.11499700 1.0
H H5 1 0.71490500 0.25000000 0.84886100 1.0
H H6 1 0.14763500 0.25000000 0.28898700 1.0
H H7 1 0.14673200 0.25000000 0.88500300 1.0
O O8 1 0.40010800 0.75000000 0.31597700 1.0
O O9 1 0.91348500 0.75000000 0.60159000 1.0
O O10 1 0.68955600 0.75000000 0.07678800 1.0
O O11 1 0.59989200 0.25000000 0.68402300 1.0
O O12 1 0.08651500 0.25000000 0.39841000 1.0
O O13 1 0.31044400 0.25000000 0.92321200 1.0
|
[
[
2.7820815000000003,
1.8779155592305354,
3.3274989977390965
],
[
0.9273604999999994,
3.8269999393053054,
0.05658217608378279
],
[
2.7820815000000003,
1.6264428840550755,
0.08794711171643446
],
[
2.7820815,
4.862670298909502,
1.959222746952338
],
[
2.7820815,
4.86782183760468,
-1.9449817964568492
],
[
0.9273604999999994,
4.0784726144807655,
3.2961340621064457
],
[
0.9273604999999996,
0.8422451996263393,
1.4248584268705407
],
[
0.9273604999999996,
0.8370936609311609,
5.329062970279729
],
[
2.7820815000000003,
2.2825823302881783,
0.8033005825125745
],
[
2.7820815,
5.211354734180013,
1.0497322817188433
],
[
2.7820815,
3.9338587115083805,
-1.6774898937721905
],
[
0.9273604999999994,
3.422333168247663,
2.580780591310304
],
[
0.9273604999999996,
0.4935607643558283,
2.334348892104036
],
[
0.9273604999999995,
1.771056787027461,
5.06157106759507
]
] |
[
[
3.709442,
0,
2.2713781359613784e-16
],
[
-3.4932532523440223e-16,
5.704915498535841,
-3.1616316761771204
],
[
0,
0,
6.54571285
]
] |
[
60,
60,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.210551
| 3.8984
| 0
| 11
| 11
|
[
"H",
"Nd",
"O"
] |
mp-24412
|
mp-24412
|
K2NaAlH6
|
# generated using pymatgen
data_K2NaAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74650690
_cell_length_b 5.74650690
_cell_length_c 5.74650690
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaAlH6
_chemical_formula_sum 'K2 Na1 Al1 H6'
_cell_volume 134.18278472
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
H H4 1 0.21832600 0.78167400 0.21832600 1
H H5 1 0.21832600 0.78167400 0.78167400 1
H H6 1 0.78167400 0.21832600 0.78167400 1
H H7 1 0.78167400 0.21832600 0.21832600 1
H H8 1 0.78167400 0.78167400 0.21832600 1
H H9 1 0.21832600 0.21832600 0.78167400 1
|
# generated using pymatgen
data_K2NaAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12678799
_cell_length_b 8.12678799
_cell_length_c 8.12678799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaAlH6
_chemical_formula_sum 'K8 Na4 Al4 H24'
_cell_volume 536.73113773
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.75000000 1.0
K K1 1 0.75000000 0.25000000 0.25000000 1.0
K K2 1 0.75000000 0.75000000 0.25000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.25000000 0.25000000 0.25000000 1.0
K K5 1 0.25000000 0.25000000 0.75000000 1.0
K K6 1 0.25000000 0.75000000 0.75000000 1.0
K K7 1 0.25000000 0.75000000 0.25000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Al Al12 1 0.00000000 0.00000000 0.00000000 1.0
Al Al13 1 0.00000000 0.50000000 0.50000000 1.0
Al Al14 1 0.50000000 0.00000000 0.50000000 1.0
Al Al15 1 0.50000000 0.50000000 0.00000000 1.0
H H16 1 0.00000000 0.50000000 0.71832600 1.0
H H17 1 0.00000000 0.78167400 0.00000000 1.0
H H18 1 0.00000000 0.50000000 0.28167400 1.0
H H19 1 0.00000000 0.21832600 0.00000000 1.0
H H20 1 0.78167400 0.00000000 0.00000000 1.0
H H21 1 0.71832600 0.50000000 0.00000000 1.0
H H22 1 0.00000000 0.00000000 0.21832600 1.0
H H23 1 0.00000000 0.28167400 0.50000000 1.0
H H24 1 0.00000000 0.00000000 0.78167400 1.0
H H25 1 0.00000000 0.71832600 0.50000000 1.0
H H26 1 0.78167400 0.50000000 0.50000000 1.0
H H27 1 0.71832600 0.00000000 0.50000000 1.0
H H28 1 0.50000000 0.50000000 0.21832600 1.0
H H29 1 0.50000000 0.78167400 0.50000000 1.0
H H30 1 0.50000000 0.50000000 0.78167400 1.0
H H31 1 0.50000000 0.21832600 0.50000000 1.0
H H32 1 0.28167400 0.00000000 0.50000000 1.0
H H33 1 0.21832600 0.50000000 0.50000000 1.0
H H34 1 0.50000000 0.00000000 0.71832600 1.0
H H35 1 0.50000000 0.28167400 0.00000000 1.0
H H36 1 0.50000000 0.00000000 0.28167400 1.0
H H37 1 0.50000000 0.71832600 0.00000000 1.0
H H38 1 0.28167400 0.50000000 0.00000000 1.0
H H39 1 0.21832600 0.00000000 0.00000000 1.0
|
[
[
4.976620958422561,
3.5190024270956886,
8.61976035
],
[
1.6588736528075188,
1.1730008090318966,
2.8732534499999995
],
[
3.3177473056150406,
2.3460016180637924,
5.746506899999999
],
[
0,
0,
0
],
[
2.38322415105323,
3.6676169375967937,
7.365148484550599
],
[
4.2522704601768515,
1.0243862985307917,
7.365148484550599
],
[
4.2522704601768515,
1.0243862985307912,
4.1278653154494
],
[
2.3832241510532293,
3.667616937596794,
4.1278653154494
],
[
5.186793614738662,
3.6676169375967946,
5.7465069
],
[
1.448700996491418,
1.0243862985307912,
5.746506899999999
]
] |
[
[
4.976620958422562,
0,
2.8732534500000004
],
[
1.6588736528075205,
4.692003236127585,
2.87325345
],
[
0,
0,
5.746506899999999
]
] |
[
19,
19,
11,
13,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.342497
| 2.3908
| 0
| 225
| 225
|
[
"Al",
"H",
"K",
"Na"
] |
mp-753510
|
mp-753510
|
Sb3O4F
|
# generated using pymatgen
data_Sb3O4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36741500
_cell_length_b 5.67027000
_cell_length_c 9.46993605
_cell_angle_alpha 87.58511989
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb3O4F
_chemical_formula_sum 'Sb6 O8 F2'
_cell_volume 287.95863204
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70651600 0.18016500 0.19004400 1
Sb Sb1 1 0.29348400 0.68016500 0.19004400 1
Sb Sb2 1 0.17582000 0.25000000 0.50000000 1
Sb Sb3 1 0.82418000 0.75000000 0.50000000 1
Sb Sb4 1 0.70651600 0.31983500 0.80995600 1
Sb Sb5 1 0.29348400 0.81983500 0.80995600 1
O O6 1 0.54371100 0.45652800 0.27408400 1
O O7 1 0.45628900 0.95652800 0.27408400 1
O O8 1 0.90962500 0.09359100 0.37932300 1
O O9 1 0.09037500 0.59359100 0.37932300 1
O O10 1 0.90962500 0.40640900 0.62067700 1
O O11 1 0.09037500 0.90640900 0.62067700 1
O O12 1 0.54371100 0.04347200 0.72591600 1
O O13 1 0.45628900 0.54347200 0.72591600 1
F F14 1 0.42487700 0.25000000 0.00000000 1
F F15 1 0.57512300 0.75000000 0.00000000 1
|
# generated using pymatgen
data_Sb3O4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67027000
_cell_length_b 5.36741500
_cell_length_c 9.46993605
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.41488011
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb3O4F
_chemical_formula_sum 'Sb6 O8 F2'
_cell_volume 287.95863201
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81983500 0.70651600 0.19004400 1.0
Sb Sb1 1 0.31983500 0.29348400 0.19004400 1.0
Sb Sb2 1 0.75000000 0.17582000 0.50000000 1.0
Sb Sb3 1 0.25000000 0.82418000 0.50000000 1.0
Sb Sb4 1 0.68016500 0.70651600 0.80995600 1.0
Sb Sb5 1 0.18016500 0.29348400 0.80995600 1.0
O O6 1 0.54347200 0.54371100 0.27408400 1.0
O O7 1 0.04347200 0.45628900 0.27408400 1.0
O O8 1 0.90640900 0.90962500 0.37932300 1.0
O O9 1 0.40640900 0.09037500 0.37932300 1.0
O O10 1 0.59359100 0.90962500 0.62067700 1.0
O O11 1 0.09359100 0.09037500 0.62067700 1.0
O O12 1 0.95652800 0.54371100 0.72591600 1.0
O O13 1 0.45652800 0.45628900 0.72591600 1.0
F F14 1 0.75000000 0.42487700 0.00000000 1.0
F F15 1 0.25000000 0.57512300 0.00000000 1.0
|
[
[
1.5752504238599996,
4.644557405245683,
1.6038315393453824
],
[
3.79216457614,
1.8119402290787208,
1.7232903251625393
],
[
4.4237160947,
4.248925764250443,
4.555779846274264
],
[
0.9436989052999998,
1.4163085880834818,
4.675238632091421
],
[
1.5752504238599996,
3.853294123255204,
7.507728153203146
],
[
3.79216457614,
1.0206769470882415,
7.627186939020303
],
[
2.4490924229349997,
3.0788962439316223,
2.4657129418369563
],
[
2.9183225770650005,
0.2462790677646601,
2.5851717276541133
],
[
0.485080130624999,
5.13501940406464,
3.375607515106663
],
[
4.882334869375001,
2.302402227897678,
3.4950663009238205
],
[
0.4850801306249991,
3.3628321244362467,
5.735952177441866
],
[
4.882334869375001,
0.5302149482692848,
5.855410963259023
],
[
2.4490924229349993,
5.418955284569265,
6.645846750711573
],
[
2.9183225770649996,
2.5863381084023023,
6.76530553652873
],
[
3.086923817045,
4.248925764250443,
9.290747871274265
],
[
2.2804911829549996,
1.4163085880834818,
-0.0597293929085783
]
] |
[
[
5.367415,
0,
3.2865937997227456e-16
],
[
-3.4689555580026846e-16,
5.665234352333925,
-0.23891757163431374
],
[
0,
0,
9.46993605
]
] |
[
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -1.898323
| 2.6375
| 0.021998
| 13
| 13
|
[
"F",
"O",
"Sb"
] |
mp-1185333
|
mp-1185333
|
LiAu3
|
# generated using pymatgen
data_LiAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67770992
_cell_length_b 5.67770992
_cell_length_c 4.88188600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999904
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAu3
_chemical_formula_sum 'Li2 Au6'
_cell_volume 136.29021280
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.66666700 0.33333300 0.25000000 1
Li Li1 1 0.33333300 0.66666700 0.75000000 1
Au Au2 1 0.83148600 0.16851400 0.75000000 1
Au Au3 1 0.66297100 0.83148600 0.25000000 1
Au Au4 1 0.16851400 0.33702900 0.25000000 1
Au Au5 1 0.16851400 0.83148600 0.25000000 1
Au Au6 1 0.83148600 0.66297100 0.75000000 1
Au Au7 1 0.33702900 0.16851400 0.75000000 1
|
# generated using pymatgen
data_LiAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67770992
_cell_length_b 5.67770992
_cell_length_c 4.88188600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAu3
_chemical_formula_sum 'Li2 Au6'
_cell_volume 136.29021161
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.0
Li Li1 1 0.33333333 0.66666667 0.75000000 1.0
Au Au2 1 0.83148600 0.16851400 0.75000000 1.0
Au Au3 1 0.66297200 0.83148600 0.25000000 1.0
Au Au4 1 0.16851400 0.33702800 0.25000000 1.0
Au Au5 1 0.16851400 0.83148600 0.25000000 1.0
Au Au6 1 0.83148600 0.66297200 0.75000000 1.0
Au Au7 1 0.33702800 0.16851400 0.75000000 1.0
|
[
[
3.6614145000000002,
1.6390136912014603,
2.8388549325380636
],
[
1.2204715000000013,
3.278027382402922,
-5.4923874590564284e-8
],
[
1.2204715000000002,
0.8285902594773692,
1.4351604003051586
],
[
3.6614145000000002,
1.657185435995812,
0.0000028110885519565278
],
[
3.6614145000000016,
4.088450814127013,
-1.4036889366044083
],
[
3.6614145000000016,
4.088450814127015,
1.4036944773090299
],
[
1.2204715000000002,
0.8285902594773681,
4.242543814218598
],
[
1.2204715000000017,
3.2598556376085708,
2.8388520665256363
]
] |
[
[
4.881886,
0,
2.9892930318511375e-16
],
[
1.88252295457399e-15,
4.917041073604382,
-2.8388550423858114
],
[
0,
0,
5.67770992
]
] |
[
3,
3,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.350108
| 0
| 0.016059
| 194
| 194
|
[
"Au",
"Li"
] |
mp-754401
|
mp-754401
|
Al2O3
|
# generated using pymatgen
data_Al2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59784556
_cell_length_b 5.59784556
_cell_length_c 4.96874100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.67862873
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2O3
_chemical_formula_sum 'Al4 O6'
_cell_volume 133.90850751
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00459800 0.67063400 0.93113900 1
Al Al1 1 0.67063400 0.00459800 0.93113900 1
Al Al2 1 0.32936600 0.99540200 0.43113900 1
Al Al3 1 0.99540200 0.32936600 0.43113900 1
O O4 1 0.22843100 0.22843100 0.49432000 1
O O5 1 0.09775700 0.66036400 0.58557100 1
O O6 1 0.66036400 0.09775700 0.58557100 1
O O7 1 0.33963600 0.90224300 0.08557100 1
O O8 1 0.90224300 0.33963600 0.08557100 1
O O9 1 0.77156900 0.77156900 0.99432000 1
|
# generated using pymatgen
data_Al2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54032800
_cell_length_b 9.72873400
_cell_length_c 4.96874100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2O3
_chemical_formula_sum 'Al8 O12'
_cell_volume 267.81701516
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.33761600 0.66698200 0.43113900 1.0
Al Al1 1 0.83761600 0.83301800 0.43113900 1.0
Al Al2 1 0.66238400 0.66698200 0.93113900 1.0
Al Al3 1 0.16238400 0.83301800 0.93113900 1.0
Al Al4 1 0.83761600 0.16698200 0.43113900 1.0
Al Al5 1 0.33761600 0.33301800 0.43113900 1.0
Al Al6 1 0.16238400 0.16698200 0.93113900 1.0
Al Al7 1 0.66238400 0.33301800 0.93113900 1.0
O O8 1 0.22843100 0.00000000 0.99432000 1.0
O O9 1 0.37906050 0.71869650 0.08557100 1.0
O O10 1 0.87906050 0.78130350 0.08557100 1.0
O O11 1 0.62093950 0.71869650 0.58557100 1.0
O O12 1 0.12093950 0.78130350 0.58557100 1.0
O O13 1 0.77156900 0.00000000 0.49432000 1.0
O O14 1 0.72843100 0.50000000 0.99432000 1.0
O O15 1 0.87906050 0.21869650 0.08557100 1.0
O O16 1 0.37906050 0.28130350 0.08557100 1.0
O O17 1 0.12093950 0.21869650 0.58557100 1.0
O O18 1 0.62093950 0.28130350 0.58557100 1.0
O O19 1 0.27156900 0.50000000 0.49432000 1.0
|
[
[
0.3421524740010021,
4.792249348600596,
0.9992722889879405
],
[
0.3421524740010009,
1.5856950246746375,
0.966455896473066
],
[
2.8265229740010014,
3.228690870270918,
1.8896889472211411
],
[
2.826522974001,
0.022136546344960154,
1.8568725547062659
],
[
2.5125929488800014,
3.7146309105772475,
3.4824342800206556
],
[
2.0591903638890017,
4.343745973013363,
0.6757068175930319
],
[
2.0591903638890003,
1.635138767815729,
1.5172781985418458
],
[
4.543560863889001,
3.1792471271298273,
1.3388666451523619
],
[
4.543560863889,
0.4706399219321926,
2.180438026101174
],
[
0.02822244888000051,
1.0997549843683085,
4.97155612367355
]
] |
[
[
4.968741,
0,
3.042476380721109e-16
],
[
1.843220714194396e-15,
4.814385894945556,
-2.7417007163057927
],
[
0,
0,
5.59784556
]
] |
[
13,
13,
13,
13,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.380951
| 4.2347
| 0.0456
| 36
| 36
|
[
"Al",
"O"
] |
mp-780415
|
mp-780415
|
NaEuO2
|
# generated using pymatgen
data_NaEuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92029428
_cell_length_b 5.92029428
_cell_length_c 5.92029403
_cell_angle_alpha 34.58169865
_cell_angle_beta 34.58169865
_cell_angle_gamma 34.58169882
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaEuO2
_chemical_formula_sum 'Na1 Eu1 O2'
_cell_volume 59.64443856
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.75998700 0.75998700 0.75998700 1
O O3 1 0.24001300 0.24001300 0.24001300 1
|
# generated using pymatgen
data_NaEuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51928795
_cell_length_b 3.51928795
_cell_length_c 16.68210981
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaEuO2
_chemical_formula_sum 'Na3 Eu3 O6'
_cell_volume 178.93331723
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.66666667 0.33333333 0.33333333 1.0
Na Na2 1 0.33333333 0.66666667 0.66666667 1.0
Eu Eu3 1 0.33333333 0.66666667 0.16666667 1.0
Eu Eu4 1 1.00000000 1.00000000 0.50000000 1.0
Eu Eu5 1 0.66666667 0.33333333 0.83333333 1.0
O O6 1 0.66666667 0.33333333 0.09332033 1.0
O O7 1 0.00000000 0.00000000 0.24001300 1.0
O O8 1 0.33333333 0.66666667 0.42665367 1.0
O O9 1 0.66666667 0.33333333 0.57334633 1.0
O O10 1 0.00000000 0.00000000 0.75998700 1.0
O O11 1 0.33333333 0.66666667 0.90667967 1.0
|
[
[
0,
0,
0
],
[
2.438780737098991,
1.4990830694296366,
4.006157936491156
],
[
3.706883312091302,
2.2785672893732425,
5.8527519974497695
],
[
1.1706781621066804,
0.7195988494860307,
2.1595638755325437
]
] |
[
[
3.3602453094835334,
0,
1.0460109214911555
],
[
1.5173161647144493,
2.9981661388592733,
1.0460109214911555
],
[
0,
0,
5.92029403
]
] |
[
11,
63,
8,
8
] |
[
1,
1,
1
] | -2.606408
| 0
| 0.02067
| 166
| 166
|
[
"Eu",
"Na",
"O"
] |
mp-866052
|
mp-866052
|
Gd2PdRu
|
# generated using pymatgen
data_Gd2PdRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93330724
_cell_length_b 4.93330724
_cell_length_c 4.93330724
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2PdRu
_chemical_formula_sum 'Gd2 Pd1 Ru1'
_cell_volume 84.89839731
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.75000000 0.75000000 0.75000000 1
Gd Gd1 1 0.25000000 0.25000000 0.25000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Gd2PdRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97675001
_cell_length_b 6.97675001
_cell_length_c 6.97675001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2PdRu
_chemical_formula_sum 'Gd8 Pd4 Ru4'
_cell_volume 339.59359014
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.75000000 0.25000000 0.25000000 1.0
Gd Gd1 1 0.75000000 0.25000000 0.75000000 1.0
Gd Gd2 1 0.75000000 0.75000000 0.75000000 1.0
Gd Gd3 1 0.75000000 0.75000000 0.25000000 1.0
Gd Gd4 1 0.25000000 0.25000000 0.75000000 1.0
Gd Gd5 1 0.25000000 0.25000000 0.25000000 1.0
Gd Gd6 1 0.25000000 0.75000000 0.25000000 1.0
Gd Gd7 1 0.25000000 0.75000000 0.75000000 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
Ru Ru12 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.4241231315045648,
1.007007123531499,
2.466653619999999
],
[
4.272369394513696,
3.021021370594497,
7.39996086
],
[
0,
0,
0
],
[
2.8482462630091305,
2.0140142470629976,
4.93330724
]
] |
[
[
4.272369394513695,
0,
2.4666536199999998
],
[
1.4241231315045648,
4.028028494125996,
2.46665362
],
[
0,
0,
4.93330724
]
] |
[
64,
64,
46,
44
] |
[
1,
1,
1
] | -0.579385
| 0
| 0
| 225
| 225
|
[
"Gd",
"Pd",
"Ru"
] |
mp-865224
|
mp-865224
|
Th2BiTe
|
# generated using pymatgen
data_Th2BiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51124541
_cell_length_b 5.51124541
_cell_length_c 5.51124541
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2BiTe
_chemical_formula_sum 'Th2 Bi1 Te1'
_cell_volume 118.36798425
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Th Th1 1 0.75000000 0.75000000 0.75000000 1
Bi Bi2 1 0.50000000 0.50000000 0.50000000 1
Te Te3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Th2BiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79407800
_cell_length_b 7.79407800
_cell_length_c 7.79407800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2BiTe
_chemical_formula_sum 'Th8 Bi4 Te4'
_cell_volume 473.47193779
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.75000000 1.0
Th Th1 1 0.75000000 0.25000000 0.25000000 1.0
Th Th2 1 0.75000000 0.75000000 0.25000000 1.0
Th Th3 1 0.75000000 0.75000000 0.75000000 1.0
Th Th4 1 0.25000000 0.25000000 0.25000000 1.0
Th Th5 1 0.25000000 0.25000000 0.75000000 1.0
Th Th6 1 0.25000000 0.75000000 0.75000000 1.0
Th Th7 1 0.25000000 0.75000000 0.25000000 1.0
Bi Bi8 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi9 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi10 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi11 1 0.50000000 0.00000000 0.00000000 1.0
Te Te12 1 0.00000000 0.00000000 0.00000000 1.0
Te Te13 1 0.00000000 0.50000000 0.50000000 1.0
Te Te14 1 0.50000000 0.00000000 0.50000000 1.0
Te Te15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.772878531550384,
3.3749347754389665,
8.266868115
],
[
1.5909595105167942,
1.1249782584796553,
2.755622704999998
],
[
3.1819190210335893,
2.2499565169593105,
5.511245409999999
],
[
0,
0,
0
]
] |
[
[
4.7728785315503846,
0,
2.7556227049999995
],
[
1.5909595105167933,
4.499913033918623,
2.755622705
],
[
0,
0,
5.511245409999999
]
] |
[
90,
90,
83,
52
] |
[
1,
1,
1
] | -0.947282
| 0
| 0
| 225
| 225
|
[
"Th",
"Bi",
"Te"
] |
mp-1214598
|
mp-1214598
|
Ba2NdDyTi2Cu2O11
|
# generated using pymatgen
data_Ba2NdDyTi2Cu2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91282600
_cell_length_b 3.91282600
_cell_length_c 16.02111400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NdDyTi2Cu2O11
_chemical_formula_sum 'Ba2 Nd1 Dy1 Ti2 Cu2 O11'
_cell_volume 245.28657662
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26827700 1
Ba Ba1 1 0.50000000 0.50000000 0.73172300 1
Nd Nd2 1 0.50000000 0.50000000 0.00000000 1
Dy Dy3 1 0.50000000 0.50000000 0.50000000 1
Ti Ti4 1 0.00000000 0.00000000 0.12574900 1
Ti Ti5 1 0.00000000 0.00000000 0.87425100 1
Cu Cu6 1 0.00000000 0.00000000 0.39800600 1
Cu Cu7 1 0.00000000 0.00000000 0.60199400 1
O O8 1 0.00000000 0.00000000 0.24255600 1
O O9 1 0.00000000 0.00000000 0.75744400 1
O O10 1 0.00000000 0.50000000 0.11250700 1
O O11 1 0.00000000 0.50000000 0.88749300 1
O O12 1 0.50000000 0.00000000 0.11250700 1
O O13 1 0.50000000 0.00000000 0.88749300 1
O O14 1 0.00000000 0.00000000 0.00000000 1
O O15 1 0.00000000 0.50000000 0.40992300 1
O O16 1 0.00000000 0.50000000 0.59007700 1
O O17 1 0.50000000 0.00000000 0.40992300 1
O O18 1 0.50000000 0.00000000 0.59007700 1
|
# generated using pymatgen
data_Ba2NdDyTi2Cu2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91282600
_cell_length_b 3.91282600
_cell_length_c 16.02111400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NdDyTi2Cu2O11
_chemical_formula_sum 'Ba2 Nd1 Dy1 Ti2 Cu2 O11'
_cell_volume 245.28657662
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26827700 1.0
Ba Ba1 1 0.50000000 0.50000000 0.73172300 1.0
Nd Nd2 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy3 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti4 1 0.00000000 0.00000000 0.12574900 1.0
Ti Ti5 1 0.00000000 0.00000000 0.87425100 1.0
Cu Cu6 1 0.00000000 0.00000000 0.39800600 1.0
Cu Cu7 1 0.00000000 0.00000000 0.60199400 1.0
O O8 1 0.00000000 0.00000000 0.24255600 1.0
O O9 1 0.00000000 0.00000000 0.75744400 1.0
O O10 1 0.00000000 0.50000000 0.11250700 1.0
O O11 1 0.00000000 0.50000000 0.88749300 1.0
O O12 1 0.50000000 0.00000000 0.11250700 1.0
O O13 1 0.50000000 0.00000000 0.88749300 1.0
O O14 1 0.00000000 0.00000000 0.00000000 1.0
O O15 1 0.00000000 0.50000000 0.40992300 1.0
O O16 1 0.00000000 0.50000000 0.59007700 1.0
O O17 1 0.50000000 0.00000000 0.40992300 1.0
O O18 1 0.50000000 0.00000000 0.59007700 1.0
|
[
[
1.9564129999999997,
1.956413,
4.298096400578
],
[
1.9564129999999997,
1.956413,
11.723017599422
],
[
1.9564129999999997,
1.956413,
2.3959149182602706e-16
],
[
1.9564129999999997,
1.956413,
8.010557
],
[
0,
0,
2.014639064386
],
[
0,
0,
14.006474935614001
],
[
0,
0,
6.376499498684001
],
[
0,
0,
9.644614501316001
],
[
0,
0,
3.886017327384
],
[
0,
0,
12.135096672616001
],
[
-1.1979574591301353e-16,
1.956413,
1.802487472798
],
[
-1.1979574591301353e-16,
1.956413,
14.218626527202
],
[
1.956413,
0,
1.802487472798
],
[
1.956413,
0,
14.218626527202
],
[
0,
0,
0
],
[
-1.1979574591301353e-16,
1.956413,
6.5674231142220005
],
[
-1.1979574591301353e-16,
1.956413,
9.453690885778
],
[
1.956413,
0,
6.5674231142220005
],
[
1.956413,
0,
9.453690885778
]
] |
[
[
3.912826,
0,
2.3959149182602706e-16
],
[
-2.3959149182602706e-16,
3.912826,
2.3959149182602706e-16
],
[
0,
0,
16.021114
]
] |
[
56,
56,
60,
66,
22,
22,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.042936
| 0
| 0.024964
| 123
| 123
|
[
"Ba",
"Cu",
"Dy",
"Nd",
"O",
"Ti"
] |
mp-1103017
|
mp-1103017
|
NiBiSe
|
# generated using pymatgen
data_NiBiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23738800
_cell_length_b 6.23738800
_cell_length_c 6.23738800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiBiSe
_chemical_formula_sum 'Ni4 Bi4 Se4'
_cell_volume 242.66563667
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26567100 0.73432900 0.23432900 1
Ni Ni1 1 0.76567100 0.76567100 0.76567100 1
Ni Ni2 1 0.23432900 0.26567100 0.73432900 1
Ni Ni3 1 0.73432900 0.23432900 0.26567100 1
Bi Bi4 1 0.38300000 0.88300000 0.61700000 1
Bi Bi5 1 0.88300000 0.61700000 0.38300000 1
Bi Bi6 1 0.61700000 0.38300000 0.88300000 1
Bi Bi7 1 0.11700000 0.11700000 0.11700000 1
Se Se8 1 0.37878500 0.37878500 0.37878500 1
Se Se9 1 0.62121500 0.87878500 0.12121500 1
Se Se10 1 0.87878500 0.12121500 0.62121500 1
Se Se11 1 0.12121500 0.62121500 0.87878500 1
|
# generated using pymatgen
data_NiBiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23738800
_cell_length_b 6.23738800
_cell_length_c 6.23738800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiBiSe
_chemical_formula_sum 'Ni4 Bi4 Se4'
_cell_volume 242.66563667
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26567100 0.73432900 0.23432900 1.0
Ni Ni1 1 0.76567100 0.76567100 0.76567100 1.0
Ni Ni2 1 0.23432900 0.26567100 0.73432900 1.0
Ni Ni3 1 0.73432900 0.23432900 0.26567100 1.0
Bi Bi4 1 0.38300000 0.88300000 0.61700000 1.0
Bi Bi5 1 0.88300000 0.61700000 0.38300000 1.0
Bi Bi6 1 0.61700000 0.38300000 0.88300000 1.0
Bi Bi7 1 0.11700000 0.11700000 0.11700000 1.0
Se Se8 1 0.37878500 0.37878500 0.37878500 1.0
Se Se9 1 0.62121500 0.87878500 0.12121500 1.0
Se Se10 1 0.87878500 0.12121500 0.62121500 1.0
Se Se11 1 0.12121500 0.62121500 0.87878500 1.0
|
[
[
1.6570931073479997,
4.580294892652,
1.4616008926520005
],
[
4.775787107348,
4.775787107348,
4.775787107348001
],
[
1.461600892652,
1.657093107348,
4.580294892652001
],
[
4.580294892652,
1.461600892652,
1.6570931073480004
],
[
2.388919604,
5.507613604,
3.8484683960000003
],
[
5.507613604,
3.848468396,
2.3889196040000007
],
[
3.848468396,
2.3889196040000003,
5.507613604
],
[
0.729774396,
0.729774396,
0.7297743960000002
],
[
2.36262901358,
2.36262901358,
2.3626290135800003
],
[
3.8747589864199994,
5.48132301358,
0.7560649864200006
],
[
5.48132301358,
0.7560649864200001,
3.8747589864200003
],
[
0.7560649864199999,
3.87475898642,
5.481323013580001
]
] |
[
[
6.237388,
0,
3.8192986246200555e-16
],
[
-3.8192986246200555e-16,
6.237388,
3.8192986246200555e-16
],
[
0,
0,
6.237388
]
] |
[
28,
28,
28,
28,
83,
83,
83,
83,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.385153
| 0
| 0.024556
| 198
| 198
|
[
"Bi",
"Ni",
"Se"
] |
mp-1079513
|
mp-1079513
|
K2As2Pt
|
# generated using pymatgen
data_K2As2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81648365
_cell_length_b 7.81648365
_cell_length_c 6.32690700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 130.50941111
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2As2Pt
_chemical_formula_sum 'K4 As4 Pt2'
_cell_volume 293.89952033
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58080600 0.41919400 0.75000000 1
K K1 1 0.41919400 0.58080600 0.25000000 1
K K2 1 0.20397600 0.79602400 0.75000000 1
K K3 1 0.79602400 0.20397600 0.25000000 1
As As4 1 0.70209500 0.92047800 0.75000000 1
As As5 1 0.92047800 0.70209500 0.25000000 1
As As6 1 0.29790500 0.07952200 0.25000000 1
As As7 1 0.07952200 0.29790500 0.75000000 1
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1
Pt Pt9 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_K2As2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54372800
_cell_length_b 14.19751001
_cell_length_c 6.32690700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2As2Pt
_chemical_formula_sum 'K8 As8 Pt4'
_cell_volume 587.79904133
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.41919400 0.25000000 1.0
K K1 1 0.50000000 0.08080600 0.75000000 1.0
K K2 1 0.50000000 0.29602400 0.25000000 1.0
K K3 1 0.00000000 0.20397600 0.75000000 1.0
K K4 1 0.50000000 0.91919400 0.25000000 1.0
K K5 1 0.00000000 0.58080600 0.75000000 1.0
K K6 1 0.00000000 0.79602400 0.25000000 1.0
K K7 1 0.50000000 0.70397600 0.75000000 1.0
As As8 1 0.18871350 0.10919150 0.25000000 1.0
As As9 1 0.68871350 0.39080850 0.75000000 1.0
As As10 1 0.31128650 0.39080850 0.75000000 1.0
As As11 1 0.81128650 0.10919150 0.25000000 1.0
As As12 1 0.68871350 0.60919150 0.25000000 1.0
As As13 1 0.18871350 0.89080850 0.75000000 1.0
As As14 1 0.81128650 0.89080850 0.75000000 1.0
As As15 1 0.31128650 0.60919150 0.25000000 1.0
Pt Pt16 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt17 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt18 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt19 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.581726750000001,
2.491214144738747,
5.405028713011634
],
[
4.7451802500000015,
3.451652749202357,
-0.3276524484812875
],
[
1.5817267500000018,
4.730664676382575,
2.447338294604104
],
[
4.7451802500000015,
1.2122022175585305,
2.6300379699262426
],
[
1.5817267500000007,
1.7704097620395243,
0.8909933632696133
],
[
4.745180250000001,
0.4725886611399838,
5.891677203554734
],
[
4.745180250000002,
4.17245713190158,
4.1863829012607345
],
[
1.581726750000002,
5.470278232801121,
-0.8143009390243869
],
[
0,
0,
0
],
[
3.1634535,
0,
1.937056601513246e-16
]
] |
[
[
6.326907,
0,
3.874113203026492e-16
],
[
2.275267417203214e-15,
5.942866893941106,
-2.739107385469655
],
[
0,
0,
7.816483650000001
]
] |
[
19,
19,
19,
19,
33,
33,
33,
33,
78,
78
] |
[
1,
1,
1
] | -0.499497
| 0.4389
| 0
| 63
| 63
|
[
"As",
"K",
"Pt"
] |
mp-1188684
|
mp-1188684
|
Tb6RuBr10
|
# generated using pymatgen
data_Tb6RuBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38210900
_cell_length_b 9.23488043
_cell_length_c 9.28342437
_cell_angle_alpha 108.83180617
_cell_angle_beta 97.11563640
_cell_angle_gamma 105.91514368
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb6RuBr10
_chemical_formula_sum 'Tb6 Ru1 Br10'
_cell_volume 560.13797757
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.12218100 0.04382200 0.74985100 1
Tb Tb1 1 0.87781900 0.95617800 0.25014900 1
Tb Tb2 1 0.97697400 0.29931400 0.09405800 1
Tb Tb3 1 0.02302600 0.70068600 0.90594200 1
Tb Tb4 1 0.36493300 0.14068800 0.18230400 1
Tb Tb5 1 0.63506700 0.85931200 0.81769600 1
Ru Ru6 1 0.00000000 0.00000000 0.00000000 1
Br Br7 1 0.55012200 0.17825900 0.91538400 1
Br Br8 1 0.44987800 0.82174100 0.08461600 1
Br Br9 1 0.36251100 0.46287700 0.27759400 1
Br Br10 1 0.63748900 0.53712300 0.72240600 1
Br Br11 1 0.25888700 0.08615900 0.46101800 1
Br Br12 1 0.74111300 0.91384100 0.53898200 1
Br Br13 1 0.79947000 0.26438400 0.35479400 1
Br Br14 1 0.20053000 0.73561600 0.64520600 1
Br Br15 1 0.08881300 0.36967700 0.82593400 1
Br Br16 1 0.91118700 0.63032300 0.17406600 1
|
# generated using pymatgen
data_Tb6RuBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38210900
_cell_length_b 9.23488043
_cell_length_c 9.28342437
_cell_angle_alpha 108.83180617
_cell_angle_beta 97.11563640
_cell_angle_gamma 105.91514368
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb6RuBr10
_chemical_formula_sum 'Tb6 Ru1 Br10'
_cell_volume 560.13797742
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.12218100 0.04382200 0.74985100 1.0
Tb Tb1 1 0.87781900 0.95617800 0.25014900 1.0
Tb Tb2 1 0.97697400 0.29931400 0.09405800 1.0
Tb Tb3 1 0.02302600 0.70068600 0.90594200 1.0
Tb Tb4 1 0.36493300 0.14068800 0.18230400 1.0
Tb Tb5 1 0.63506700 0.85931200 0.81769600 1.0
Ru Ru6 1 0.00000000 0.00000000 0.00000000 1.0
Br Br7 1 0.55012200 0.17825900 0.91538400 1.0
Br Br8 1 0.44987800 0.82174100 0.08461600 1.0
Br Br9 1 0.36251100 0.46287700 0.27759400 1.0
Br Br10 1 0.63748900 0.53712300 0.72240600 1.0
Br Br11 1 0.25888700 0.08615900 0.46101800 1.0
Br Br12 1 0.74111300 0.91384100 0.53898200 1.0
Br Br13 1 0.79947000 0.26438400 0.35479400 1.0
Br Br14 1 0.20053000 0.73561600 0.64520600 1.0
Br Br15 1 0.08881300 0.36967700 0.82593400 1.0
Br Br16 1 0.91118700 0.63032300 0.17406600 1.0
|
[
[
0.7668666583893369,
0.3609577461292056,
6.718827358765226
],
[
3.6342820633572077,
7.875949426733868,
-1.3307793973224074
],
[
6.281356543199439,
2.4654216335383383,
-0.9124389068056431
],
[
-1.880207821452894,
5.771485539324736,
6.300486868248461
],
[
2.261840225519058,
1.1588339963357601,
0.9393143697945356
],
[
2.1393084962274873,
7.0780731765273135,
4.448733591648281
],
[
0,
0,
0
],
[
3.5085350178149257,
1.4683028357273986,
7.463466305189127
],
[
0.892613703931619,
6.768604337135676,
-2.075418343746309
],
[
1.3019841495857318,
3.812674881453341,
0.8657213151037013
],
[
3.0991645721608134,
4.424232291409733,
4.522326646339116
],
[
1.6444749153956764,
0.7096836851067095,
3.7862548292879747
],
[
2.7566738063508684,
7.527223487756364,
1.6017931321548422
],
[
5.083233762050633,
2.177706465990231,
1.7745247135055442
],
[
-0.6820850403040883,
6.0592007068728435,
3.6135232479372728
],
[
-0.4303964716813456,
3.0449951329425025,
6.484297675204086
],
[
4.83154519342789,
5.191912039920571,
-1.096249713761269
]
] |
[
[
7.325253246021004,
0,
-0.9144387183074381
],
[
-2.9241045242744588,
8.236907172863074,
-2.980937690249745
],
[
0,
0,
9.28342437
]
] |
[
65,
65,
65,
65,
65,
65,
44,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.88598
| 0
| 0
| 2
| 2
|
[
"Br",
"Ru",
"Tb"
] |
mp-1218436
|
mp-1218436
|
SrAlSi5N7O2
|
# generated using pymatgen
data_SrAlSi5N7O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93742200
_cell_length_b 6.80448568
_cell_length_c 6.86298414
_cell_angle_alpha 75.32170240
_cell_angle_beta 69.49518429
_cell_angle_gamma 69.07919226
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAlSi5N7O2
_chemical_formula_sum 'Sr1 Al1 Si5 N7 O2'
_cell_volume 199.54578823
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27991300 0.01044200 0.99555400 1
Al Al1 1 0.82512400 0.52720900 0.14714000 1
Si Si2 1 0.32548200 0.33279400 0.33222700 1
Si Si3 1 0.98951000 0.66075700 0.66078000 1
Si Si4 1 0.50167100 0.46847900 0.85472700 1
Si Si5 1 0.81633900 0.14417000 0.53179500 1
Si Si6 1 0.48514300 0.85937900 0.47974300 1
N N7 1 0.69287600 0.29706300 0.31545300 1
N N8 1 0.30979100 0.69029100 0.68798000 1
N N9 1 0.23983900 0.44384200 0.09891700 1
N N10 1 0.76011200 0.56749500 0.88951700 1
N N11 1 0.21537900 0.10089900 0.44373300 1
N N12 1 0.76787700 0.89512300 0.55151500 1
N N13 1 0.62972100 0.22842200 0.76933600 1
O O14 1 0.07726700 0.49975900 0.49324600 1
O O15 1 0.61505600 0.77387700 0.24833600 1
|
# generated using pymatgen
data_SrAlSi5N7O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93742200
_cell_length_b 6.80448568
_cell_length_c 6.86298414
_cell_angle_alpha 75.32170240
_cell_angle_beta 69.49518429
_cell_angle_gamma 69.07919226
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAlSi5N7O2
_chemical_formula_sum 'Sr1 Al1 Si5 N7 O2'
_cell_volume 199.54578809
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27991300 0.01044200 0.99555400 1.0
Al Al1 1 0.82512400 0.52720900 0.14714000 1.0
Si Si2 1 0.32548200 0.33279400 0.33222700 1.0
Si Si3 1 0.98951000 0.66075700 0.66078000 1.0
Si Si4 1 0.50167100 0.46847900 0.85472700 1.0
Si Si5 1 0.81633900 0.14417000 0.53179500 1.0
Si Si6 1 0.48514300 0.85937900 0.47974300 1.0
N N7 1 0.69287600 0.29706300 0.31545300 1.0
N N8 1 0.30979100 0.69029100 0.68798000 1.0
N N9 1 0.23983900 0.44384200 0.09891700 1.0
N N10 1 0.76011200 0.56749500 0.88951700 1.0
N N11 1 0.21537900 0.10089900 0.44373300 1.0
N N12 1 0.76787700 0.89512300 0.55151500 1.0
N N13 1 0.62972100 0.22842200 0.76933600 1.0
O O14 1 0.07726700 0.49975900 0.49324600 1.0
O O15 1 0.61505600 0.77387700 0.24833600 1.0
|
[
[
1.314840021389862,
0.06565065067556365,
7.334587825736999
],
[
4.843538405343085,
3.3146536958449766,
3.3458932788108915
],
[
2.153927590167868,
2.092333139333799,
3.4167962453227916
],
[
5.864078295304716,
4.154292950434153,
7.385567085874237
],
[
3.2332172172841083,
2.9454080806203202,
7.541374115901737
],
[
4.056267158185356,
0.9064215962359713,
5.31014517731854
],
[
3.9187491156210217,
5.403063639811839,
5.613268971469431
],
[
3.783328923622752,
1.8676861943722436,
3.8754809087063204
],
[
2.7782190139048226,
4.339978290125025,
6.447581718397005
],
[
1.9743247955713268,
2.7905110225190124,
1.8589418292366913
],
[
4.621411925332807,
3.567938709550756,
8.397837016862919
],
[
1.1927206243452755,
0.634369373923932,
3.5918027171811473
],
[
5.295955412704247,
5.627792318010206,
6.656460217889147
],
[
3.3574628475570947,
1.4361284168371578,
6.762894760326222
],
[
1.3314912338562799,
3.1420708227321414,
4.380457592174216
],
[
4.352878873485833,
4.865497854132655,
4.102389800833578
]
] |
[
[
4.624600524983031,
0,
1.7295103325538896
],
[
1.9492639954306294,
6.2871720623983585,
1.7241991483701833
],
[
0,
0,
6.86298414
]
] |
[
38,
13,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
8,
8
] |
[
1,
1,
1
] | -1.781298
| 3.6163
| 0.018362
| 1
| 1
|
[
"Al",
"N",
"O",
"Si",
"Sr"
] |
mp-21297
|
mp-21297
|
LiSn4Ru
|
# generated using pymatgen
data_LiSn4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38612371
_cell_length_b 7.38612371
_cell_length_c 7.38612371
_cell_angle_alpha 125.91694547
_cell_angle_beta 125.91694547
_cell_angle_gamma 80.02468870
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSn4Ru
_chemical_formula_sum 'Li2 Sn8 Ru2'
_cell_volume 255.16031497
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Li Li1 1 0.50000000 0.50000000 0.00000000 1
Sn Sn2 1 0.70256200 0.52268500 0.50000000 1
Sn Sn3 1 0.52268500 0.02268500 0.82012300 1
Sn Sn4 1 0.20256200 0.70256200 0.17987700 1
Sn Sn5 1 0.79743800 0.29743800 0.82012300 1
Sn Sn6 1 0.47731500 0.97731500 0.17987700 1
Sn Sn7 1 0.29743800 0.47731500 0.50000000 1
Sn Sn8 1 0.97731500 0.79743800 0.50000000 1
Sn Sn9 1 0.02268500 0.20256200 0.50000000 1
Ru Ru10 1 0.25000000 0.25000000 0.00000000 1
Ru Ru11 1 0.75000000 0.75000000 0.00000000 1
|
# generated using pymatgen
data_LiSn4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71599800
_cell_length_b 6.71599800
_cell_length_c 11.31415200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSn4Ru
_chemical_formula_sum 'Li4 Sn16 Ru4'
_cell_volume 510.32063030
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.00000000 1.0
Li Li3 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn4 1 0.33993850 0.16006150 0.13737650 1.0
Sn Sn5 1 0.16006150 0.66006150 0.13737650 1.0
Sn Sn6 1 0.83993850 0.33993850 0.13737650 1.0
Sn Sn7 1 0.66006150 0.16006150 0.36262350 1.0
Sn Sn8 1 0.33993850 0.83993850 0.36262350 1.0
Sn Sn9 1 0.16006150 0.33993850 0.36262350 1.0
Sn Sn10 1 0.83993850 0.66006150 0.36262350 1.0
Sn Sn11 1 0.66006150 0.83993850 0.13737650 1.0
Sn Sn12 1 0.83993850 0.66006150 0.63737650 1.0
Sn Sn13 1 0.66006150 0.16006150 0.63737650 1.0
Sn Sn14 1 0.33993850 0.83993850 0.63737650 1.0
Sn Sn15 1 0.16006150 0.66006150 0.86262350 1.0
Sn Sn16 1 0.83993850 0.33993850 0.86262350 1.0
Sn Sn17 1 0.66006150 0.83993850 0.86262350 1.0
Sn Sn18 1 0.33993850 0.16006150 0.86262350 1.0
Sn Sn19 1 0.16006150 0.33993850 0.63737650 1.0
Ru Ru20 1 0.00000000 0.00000000 0.25000000 1.0
Ru Ru21 1 0.50000000 0.50000000 0.25000000 1.0
Ru Ru22 1 0.50000000 0.50000000 0.75000000 1.0
Ru Ru23 1 0.00000000 0.00000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.2116229003139356,
2.8875907516066883,
-3.0533356144106865
],
[
3.886874809928958,
1.1698323156539077,
2.5931167178334023
],
[
2.0316185900686747,
4.057423067260596,
1.615673760690004
],
[
1.176327157099287,
0.13100999240039515,
4.669009375233721
],
[
3.2469186435285837,
5.64417151081298,
-3.3895568940550946
],
[
2.3916272105591965,
1.7177584359527802,
-0.3362212795113769
],
[
0.5363709906989133,
4.605349187559469,
-1.3136642366547764
],
[
5.102174863388867,
2.756580759206293,
-2.412113936911695
],
[
-0.6789290627609957,
3.0186007440070837,
3.6915664180903223
],
[
1.1058114501569678,
1.4437953758033442,
2.1663940477946566
],
[
3.3174343504709034,
4.331386127410033,
-0.8869415666160299
]
] |
[
[
5.98178658812435,
0,
-3.0533356140409036
],
[
-1.5585407874964783,
5.775181503213377,
-3.0533356147804693
],
[
0,
0,
7.38612371
]
] |
[
3,
3,
50,
50,
50,
50,
50,
50,
50,
50,
44,
44
] |
[
1,
1,
1
] | -0.256287
| 0
| 0
| 140
| 140
|
[
"Li",
"Sn",
"Ru"
] |
mp-1189947
|
mp-1189947
|
Lu3Os
|
# generated using pymatgen
data_Lu3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28959900
_cell_length_b 8.84813300
_cell_length_c 6.16079900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3Os
_chemical_formula_sum 'Lu12 Os4'
_cell_volume 397.36747842
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67561300 0.06197700 0.33312200 1
Lu Lu1 1 0.17561300 0.43802300 0.16687800 1
Lu Lu2 1 0.32438700 0.56197700 0.66687800 1
Lu Lu3 1 0.82438700 0.93802300 0.83312200 1
Lu Lu4 1 0.32438700 0.93802300 0.66687800 1
Lu Lu5 1 0.82438700 0.56197700 0.83312200 1
Lu Lu6 1 0.67561300 0.43802300 0.33312200 1
Lu Lu7 1 0.17561300 0.06197700 0.16687800 1
Lu Lu8 1 0.53931100 0.25000000 0.87114900 1
Lu Lu9 1 0.03931100 0.25000000 0.62885100 1
Lu Lu10 1 0.46068900 0.75000000 0.12885100 1
Lu Lu11 1 0.96068900 0.75000000 0.37114900 1
Os Os12 1 0.88336600 0.25000000 0.03868600 1
Os Os13 1 0.38336600 0.25000000 0.46131400 1
Os Os14 1 0.11663400 0.75000000 0.96131400 1
Os Os15 1 0.61663400 0.75000000 0.53868600 1
|
# generated using pymatgen
data_Lu3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16079900
_cell_length_b 7.28959900
_cell_length_c 8.84813300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3Os
_chemical_formula_sum 'Lu12 Os4'
_cell_volume 397.36747842
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33312200 0.67561300 0.06197700 1.0
Lu Lu1 1 0.16687800 0.17561300 0.43802300 1.0
Lu Lu2 1 0.66687800 0.32438700 0.56197700 1.0
Lu Lu3 1 0.83312200 0.82438700 0.93802300 1.0
Lu Lu4 1 0.66687800 0.32438700 0.93802300 1.0
Lu Lu5 1 0.83312200 0.82438700 0.56197700 1.0
Lu Lu6 1 0.33312200 0.67561300 0.43802300 1.0
Lu Lu7 1 0.16687800 0.17561300 0.06197700 1.0
Lu Lu8 1 0.87114900 0.53931100 0.25000000 1.0
Lu Lu9 1 0.62885100 0.03931100 0.25000000 1.0
Lu Lu10 1 0.12885100 0.46068900 0.75000000 1.0
Lu Lu11 1 0.37114900 0.96068900 0.75000000 1.0
Os Os12 1 0.03868600 0.88336600 0.25000000 1.0
Os Os13 1 0.46131400 0.38336600 0.25000000 1.0
Os Os14 1 0.96131400 0.11663400 0.75000000 1.0
Os Os15 1 0.53868600 0.61663400 0.75000000 1.0
|
[
[
2.052297684478,
4.924947849187,
0.5483807389410005
],
[
1.028101815522,
1.2801483491869998,
3.8756857610590005
],
[
4.108501315522,
2.3646511508129997,
4.972447238941
],
[
5.132697184478,
6.009450650813,
8.299752261059004
],
[
4.108501315521999,
2.3646511508129997,
8.299752261059002
],
[
5.132697184478001,
6.009450650813001,
4.972447238941001
],
[
2.0522976844779994,
4.924947849187,
3.8756857610590005
],
[
1.028101815522,
1.2801483491869998,
0.5483807389410001
],
[
5.366973888050999,
3.931360926289,
2.2120332500000006
],
[
3.8742246119490003,
0.28656142628900005,
2.2120332500000006
],
[
0.7938251119489997,
3.358238073711,
6.6360997500000005
],
[
2.2865743880509997,
7.003037573711001,
6.636099750000001
],
[
0.2383366701139996,
6.439383910234,
2.2120332500000006
],
[
2.842062829886,
2.794584410234,
2.2120332500000006
],
[
5.922462329886,
0.850215089766,
6.6360997500000005
],
[
3.3187361701139997,
4.495014589766001,
6.636099750000001
]
] |
[
[
6.160799,
0,
3.772401387770107e-16
],
[
-4.463592041208874e-16,
7.289599,
4.463592041208874e-16
],
[
0,
0,
8.848133
]
] |
[
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
76,
76,
76,
76
] |
[
1,
1,
1
] | -0.337129
| 0
| 0
| 62
| 62
|
[
"Lu",
"Os"
] |
mp-775434
|
mp-775434
|
CrBiO4
|
# generated using pymatgen
data_CrBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14323713
_cell_length_b 6.14323713
_cell_length_c 6.14323713
_cell_angle_alpha 106.03681455
_cell_angle_beta 106.03681455
_cell_angle_gamma 116.58276592
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrBiO4
_chemical_formula_sum 'Cr2 Bi2 O8'
_cell_volume 176.38533475
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Cr Cr1 1 0.50000000 0.50000000 0.00000000 1
Bi Bi2 1 0.00000000 0.00000000 0.00000000 1
Bi Bi3 1 0.25000000 0.75000000 0.50000000 1
O O4 1 0.92239700 0.60162300 0.67922500 1
O O5 1 0.39837700 0.07760300 0.32077500 1
O O6 1 0.92239700 0.24317200 0.32077500 1
O O7 1 0.75682800 0.07760300 0.67922500 1
O O8 1 0.49317200 0.67239700 0.82077500 1
O O9 1 0.32760300 0.50682800 0.17922500 1
O O10 1 0.85162300 0.67239700 0.17922500 1
O O11 1 0.32760300 0.14837700 0.82077500 1
|
# generated using pymatgen
data_CrBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39103200
_cell_length_b 7.39103200
_cell_length_c 6.45776600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrBiO4
_chemical_formula_sum 'Cr4 Bi4 O16'
_cell_volume 352.77066938
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1.0
Cr Cr1 1 0.00000000 0.50000000 0.25000000 1.0
Cr Cr2 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr3 1 0.50000000 0.00000000 0.75000000 1.0
Bi Bi4 1 0.00000000 0.50000000 0.75000000 1.0
Bi Bi5 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi6 1 0.50000000 0.00000000 0.25000000 1.0
Bi Bi7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.67922550 0.50000000 0.82760250 1.0
O O9 1 0.50000000 0.32077450 0.17239750 1.0
O O10 1 0.32077450 0.50000000 0.82760250 1.0
O O11 1 0.50000000 0.67922550 0.17239750 1.0
O O12 1 0.50000000 0.82077450 0.57760250 1.0
O O13 1 0.17922550 0.50000000 0.42239750 1.0
O O14 1 0.00000000 0.67922550 0.07760250 1.0
O O15 1 0.32077450 0.00000000 0.92239750 1.0
O O16 1 0.17922550 0.00000000 0.32760250 1.0
O O17 1 0.00000000 0.82077450 0.67239750 1.0
O O18 1 0.82077450 0.00000000 0.32760250 1.0
O O19 1 0.00000000 0.17922550 0.67239750 1.0
O O20 1 0.00000000 0.32077450 0.07760250 1.0
O O21 1 0.67922550 0.00000000 0.92239750 1.0
O O22 1 0.50000000 0.17922550 0.57760250 1.0
O O23 1 0.82077450 0.50000000 0.42239750 1.0
|
[
[
-1.035082140687876,
3.647267813826824,
1.3745189404587765
],
[
1.2780016775625438,
2.4315118758845493,
4.446137505732495
],
[
0,
0,
0
],
[
3.591085495812963,
1.215755937942275,
1.3745189410062146
],
[
-2.075804495092093,
3.680472540003903,
2.7565338459123883
],
[
0.4637424710419885,
4.485643382584313,
1.5862309162099888
],
[
-0.8756544071106603,
1.9373216761822698,
1.1628097139416744
],
[
-1.6526095755873864,
4.485638519560562,
-0.007489821953933714
],
[
1.8955291124620532,
1.5931411701508125,
-0.315090861854793
],
[
1.1185739439853268,
4.141458013529104,
-1.4853903977504022
],
[
-0.22082293416732068,
1.5931363071270597,
4.234425529981284
],
[
2.318724031966759,
2.398307149707471,
3.0641226002788837
]
] |
[
[
5.904169314063383,
0,
-1.6970996237200657
],
[
-3.348165958938296,
4.8630237517690995,
-1.6970996248149424
],
[
0,
0,
6.143237129999999
]
] |
[
24,
24,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.735555
| 0.021
| 0.052431
| 141
| 141
|
[
"Bi",
"Cr",
"O"
] |
mvc-5988
|
mvc-5988
|
Ca2MoWO6
|
# generated using pymatgen
data_Ca2MoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60569200
_cell_length_b 5.62752861
_cell_length_c 5.71474260
_cell_angle_alpha 60.58340427
_cell_angle_beta 60.67811640
_cell_angle_gamma 60.79860257
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2MoWO6
_chemical_formula_sum 'Ca2 Mo1 W1 O6'
_cell_volume 129.45109726
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25414100 0.72917900 0.24858500 1
Ca Ca1 1 0.74585900 0.27082100 0.75141500 1
Mo Mo2 1 0.50000000 0.00000000 0.50000000 1
W W3 1 0.00000000 0.50000000 0.00000000 1
O O4 1 0.28772200 0.69430400 0.83448300 1
O O5 1 0.71227800 0.30569600 0.16551700 1
O O6 1 0.20650200 0.34261100 0.67452500 1
O O7 1 0.75302200 0.85135100 0.76482600 1
O O8 1 0.24697800 0.14864900 0.23517400 1
O O9 1 0.79349800 0.65738900 0.32547500 1
|
# generated using pymatgen
data_Ca2MoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60569200
_cell_length_b 5.62752861
_cell_length_c 5.71474260
_cell_angle_alpha 60.58340427
_cell_angle_beta 60.67811640
_cell_angle_gamma 60.79860257
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2MoWO6
_chemical_formula_sum 'Ca2 Mo1 W1 O6'
_cell_volume 129.45109735
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25414100 0.72917900 0.24858500 1.0
Ca Ca1 1 0.74585900 0.27082100 0.75141500 1.0
Mo Mo2 1 0.50000000 0.00000000 0.50000000 1.0
W W3 1 0.00000000 0.50000000 0.00000000 1.0
O O4 1 0.28772200 0.69430400 0.83448300 1.0
O O5 1 0.71227800 0.30569600 0.16551700 1.0
O O6 1 0.20650200 0.34261100 0.67452500 1.0
O O7 1 0.75302200 0.85135100 0.76482600 1.0
O O8 1 0.24697800 0.14864900 0.23517400 1.0
O O9 1 0.79349800 0.65738900 0.32547500 1.0
|
[
[
2.406276750104906,
3.3795285902424355,
4.1337127289625055
],
[
4.077764458646155,
1.25517508367362,
7.09021899669396
],
[
2.443751799278146,
0,
4.229968416141814
],
[
0.7982688050973842,
2.3173518369580277,
1.3819974466864184
],
[
2.514724759292482,
3.2178932996146132,
7.477761034425244
],
[
3.969316449458579,
1.4168103743014426,
3.7461706912312205
],
[
1.5562706152755112,
1.5879004604240536,
5.368599906033395
],
[
5.039611625768982,
3.9457596074921075,
8.79110519143814
],
[
1.4444295829820781,
0.6889440664239478,
2.4328265342183246
],
[
4.927770593475549,
3.0468032134920016,
5.85533181962307
]
] |
[
[
4.887503598556292,
0,
2.7451942322836276
],
[
1.5965376101947684,
4.634703673916055,
2.763994893372837
],
[
0,
0,
5.7147426
]
] |
[
20,
20,
42,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.637374
| 1.8178
| 0.024618
| 2
| 2
|
[
"Ca",
"Mo",
"O",
"W"
] |
mp-1215462
|
mp-1215462
|
ZnCu
|
# generated using pymatgen
data_ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.59115508
_cell_length_b 2.59115508
_cell_length_c 4.14074600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.90206392
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCu
_chemical_formula_sum 'Zn1 Cu1'
_cell_volume 26.14090947
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97607800
_cell_length_b 4.24255800
_cell_length_c 4.14074600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCu
_chemical_formula_sum 'Zn2 Cu2'
_cell_volume 52.28181884
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.50000000 1.0
Zn Zn1 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0.8545455571285792,
1.2182002923316648,
2.070373
],
[
0,
0,
0
]
] |
[
[
2.59115508,
0,
1.586624887408202e-16
],
[
-0.8820639657428417,
2.43640058466333,
1.586624887408202e-16
],
[
0,
0,
4.140746
]
] |
[
30,
29
] |
[
1,
1,
1
] | -0.052447
| 0
| 0.038271
| 65
| 65
|
[
"Cu",
"Zn"
] |
mp-5496
|
mp-5496
|
Al5C3N
|
# generated using pymatgen
data_Al5C3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34566175
_cell_length_b 3.34566175
_cell_length_c 20.97145600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999513
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al5C3N
_chemical_formula_sum 'Al10 C6 N2'
_cell_volume 203.29340966
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.33333300 0.66666700 0.25000000 1
Al Al1 1 0.66666700 0.33333300 0.75000000 1
Al Al2 1 0.00000000 0.00000000 0.84519000 1
Al Al3 1 0.00000000 0.00000000 0.34519000 1
Al Al4 1 0.66666700 0.33333300 0.95092100 1
Al Al5 1 0.33333300 0.66666700 0.45092100 1
Al Al6 1 0.66666700 0.33333300 0.54907900 1
Al Al7 1 0.33333300 0.66666700 0.04907900 1
Al Al8 1 0.00000000 0.00000000 0.65481000 1
Al Al9 1 0.00000000 0.00000000 0.15481000 1
C C10 1 0.33333300 0.66666700 0.13864900 1
C C11 1 0.66666700 0.33333300 0.63864900 1
C C12 1 0.66666700 0.33333300 0.86135100 1
C C13 1 0.33333300 0.66666700 0.36135100 1
C C14 1 0.00000000 0.00000000 0.50000000 1
C C15 1 0.00000000 0.00000000 0.00000000 1
N N16 1 0.00000000 0.00000000 0.25000000 1
N N17 1 0.00000000 0.00000000 0.75000000 1
|
# generated using pymatgen
data_Al5C3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34566175
_cell_length_b 3.34566175
_cell_length_c 20.97145600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al5C3N
_chemical_formula_sum 'Al10 C6 N2'
_cell_volume 203.29339923
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.33333333 0.66666667 0.25000000 1.0
Al Al1 1 0.66666667 0.33333333 0.75000000 1.0
Al Al2 1 0.00000000 0.00000000 0.84519000 1.0
Al Al3 1 0.00000000 0.00000000 0.34519000 1.0
Al Al4 1 0.66666667 0.33333333 0.95092100 1.0
Al Al5 1 0.33333333 0.66666667 0.45092100 1.0
Al Al6 1 0.66666667 0.33333333 0.54907900 1.0
Al Al7 1 0.33333333 0.66666667 0.04907900 1.0
Al Al8 1 0.00000000 0.00000000 0.65481000 1.0
Al Al9 1 0.00000000 0.00000000 0.15481000 1.0
C C10 1 0.33333333 0.66666667 0.13864900 1.0
C C11 1 0.66666667 0.33333333 0.63864900 1.0
C C12 1 0.66666667 0.33333333 0.86135100 1.0
C C13 1 0.33333333 0.66666667 0.36135100 1.0
C C14 1 0.00000000 0.00000000 0.50000000 1.0
C C15 1 0.00000000 0.00000000 0.00000000 1.0
N N16 1 0.00000000 0.00000000 0.25000000 1.0
N N17 1 0.00000000 0.00000000 0.75000000 1.0
|
[
[
1.6728309981371199,
0.9658093322922165,
15.728592
],
[
2.4215370587453398e-17,
1.9316186645844333,
5.242864000000001
],
[
0,
0,
3.24659110336
],
[
0,
0,
13.73231910336
],
[
2.4215370587453398e-17,
1.9316186645844333,
1.0292580890240024
],
[
1.6728309981371199,
0.9658093322922165,
11.514986089024001
],
[
2.4215370587453398e-17,
1.9316186645844333,
9.456469910976
],
[
1.6728309981371199,
0.9658093322922165,
19.942197910976002
],
[
0,
0,
7.23913689664
],
[
0,
0,
17.72486489664
],
[
1.6728309981371199,
0.9658093322922165,
18.063784597056
],
[
2.4215370587453398e-17,
1.9316186645844333,
7.578056597056
],
[
2.4215370587453398e-17,
1.9316186645844333,
2.907671402944001
],
[
1.6728309981371199,
0.9658093322922165,
13.393399402944
],
[
0,
0,
10.485728
],
[
0,
0,
0
],
[
0,
0,
15.728591999999999
],
[
0,
0,
5.242864000000003
]
] |
[
[
3.3456619962742393,
0,
9.477489089137145e-16
],
[
-1.6728309981371192,
2.8974279968766496,
2.0486269765836163e-16
],
[
0,
0,
20.971456
]
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
6,
6,
6,
6,
6,
6,
7,
7
] |
[
1,
1,
1
] | -0.370659
| 1.783
| 0.053049
| 194
| 194
|
[
"Al",
"C",
"N"
] |
mp-1009654
|
mp-1009654
|
CaGe2
|
# generated using pymatgen
data_CaGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06636801
_cell_length_b 4.06636801
_cell_length_c 4.97074800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000015
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGe2
_chemical_formula_sum 'Ca1 Ge2'
_cell_volume 71.18127086
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.66666700 0.33333300 0.60638500 1
Ge Ge2 1 0.33333300 0.66666700 0.39361500 1
|
# generated using pymatgen
data_CaGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06636801
_cell_length_b 4.06636801
_cell_length_c 4.97074800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGe2
_chemical_formula_sum 'Ca1 Ge2'
_cell_volume 71.18127100
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge1 1 0.66666667 0.33333333 0.60638500 1.0
Ge Ge2 1 0.33333333 0.66666667 0.39361500 1.0
|
[
[
0,
0,
0
],
[
6.673618694845087e-16,
2.34771866697187,
1.956560974020001
],
[
2.033184000390265,
1.1738593334859349,
3.014187025980001
]
] |
[
[
4.066368000780529,
0,
1.151908304028657e-15
],
[
-2.0331840003902646,
3.5215780004578057,
2.489932283800846e-16
],
[
0,
0,
4.970748
]
] |
[
20,
32,
32
] |
[
1,
1,
1
] | -0.461078
| 0
| 0.018038
| 164
| 164
|
[
"Ca",
"Ge"
] |
mp-1079634
|
mp-1079634
|
Tb2SnAu2
|
# generated using pymatgen
data_Tb2SnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90995000
_cell_length_b 7.90995000
_cell_length_c 3.85080200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2SnAu2
_chemical_formula_sum 'Tb4 Sn2 Au4'
_cell_volume 240.93431864
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.67250600 0.17250600 0.50000000 1
Tb Tb1 1 0.32749400 0.82749400 0.50000000 1
Tb Tb2 1 0.17250600 0.32749400 0.50000000 1
Tb Tb3 1 0.82749400 0.67250600 0.50000000 1
Sn Sn4 1 0.50000000 0.50000000 0.00000000 1
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1
Au Au6 1 0.12629100 0.62629100 0.00000000 1
Au Au7 1 0.87370900 0.37370900 0.00000000 1
Au Au8 1 0.62629100 0.87370900 0.00000000 1
Au Au9 1 0.37370900 0.12629100 0.00000000 1
|
# generated using pymatgen
data_Tb2SnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90995000
_cell_length_b 7.90995000
_cell_length_c 3.85080200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2SnAu2
_chemical_formula_sum 'Tb4 Sn2 Au4'
_cell_volume 240.93431864
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.17250600 0.67250600 0.50000000 1.0
Tb Tb1 1 0.82749400 0.32749400 0.50000000 1.0
Tb Tb2 1 0.32749400 0.17250600 0.50000000 1.0
Tb Tb3 1 0.67250600 0.82749400 0.50000000 1.0
Sn Sn4 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1.0
Au Au6 1 0.62629100 0.12629100 0.00000000 1.0
Au Au7 1 0.37370900 0.87370900 0.00000000 1.0
Au Au8 1 0.87370900 0.62629100 0.00000000 1.0
Au Au9 1 0.12629100 0.37370900 0.00000000 1.0
|
[
[
1.9254009999999997,
5.319488834700001,
1.3645138347000008
],
[
1.9254009999999997,
2.5904611653000007,
6.545436165300001
],
[
1.925401,
1.3645138347000003,
2.5904611653000007
],
[
1.9254009999999995,
6.545436165300001,
5.319488834700002
],
[
3.8508019999999994,
3.954975,
3.9549750000000006
],
[
0,
0,
0
],
[
3.850802,
0.99895549545,
4.953930495450002
],
[
3.8508019999999994,
6.9109945045500005,
2.9560195045500013
],
[
3.8508019999999994,
4.953930495450002,
6.910994504550001
],
[
3.850802,
2.956019504550001,
0.9989554954500005
]
] |
[
[
3.850802,
0,
2.3579361717251127e-16
],
[
-4.843447474457803e-16,
7.90995,
4.843447474457803e-16
],
[
0,
0,
7.90995
]
] |
[
65,
65,
65,
65,
50,
50,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.841578
| 0
| 0.004586
| 127
| 127
|
[
"Au",
"Sn",
"Tb"
] |
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