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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mvc-13158
|
mvc-13158
|
CaVO3
|
# generated using pymatgen
data_CaVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38145400
_cell_length_b 5.43759400
_cell_length_c 7.68253860
_cell_angle_alpha 89.54560638
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaVO3
_chemical_formula_sum 'Ca4 V4 O12'
_cell_volume 224.80061921
_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 0.99400100 0.04028100 0.74614400 1
Ca Ca1 1 0.49400100 0.45971900 0.25385600 1
Ca Ca2 1 0.50599900 0.54028100 0.74614400 1
Ca Ca3 1 0.00599900 0.95971900 0.25385600 1
V V4 1 0.50000000 0.00000000 0.50000000 1
V V5 1 0.00000000 0.50000000 0.50000000 1
V V6 1 0.00000000 0.50000000 0.00000000 1
V V7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.92506100 0.51608200 0.24885200 1
O O9 1 0.42506100 0.98391800 0.75114800 1
O O10 1 0.57493900 0.01608200 0.24885200 1
O O11 1 0.07493900 0.48391800 0.75114800 1
O O12 1 0.70089300 0.28067000 0.96280000 1
O O13 1 0.20089300 0.21933000 0.03720000 1
O O14 1 0.79191500 0.79446800 0.53732500 1
O O15 1 0.29191500 0.70553200 0.46267500 1
O O16 1 0.70808500 0.29446800 0.53732500 1
O O17 1 0.20808500 0.20553200 0.46267500 1
O O18 1 0.29910700 0.71933000 0.03720000 1
O O19 1 0.79910700 0.78067000 0.96280000 1
|
# generated using pymatgen
data_CaVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43759400
_cell_length_b 5.38145400
_cell_length_c 7.68253860
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.45439362
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaVO3
_chemical_formula_sum 'Ca4 V4 O12'
_cell_volume 224.80061929
_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 0.95971900 0.99400100 0.74614400 1.0
Ca Ca1 1 0.54028100 0.49400100 0.25385600 1.0
Ca Ca2 1 0.45971900 0.50599900 0.74614400 1.0
Ca Ca3 1 0.04028100 0.00599900 0.25385600 1.0
V V4 1 0.00000000 0.50000000 0.50000000 1.0
V V5 1 0.50000000 0.00000000 0.50000000 1.0
V V6 1 0.50000000 0.00000000 0.00000000 1.0
V V7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.48391800 0.92506100 0.24885200 1.0
O O9 1 0.01608200 0.42506100 0.75114800 1.0
O O10 1 0.98391800 0.57493900 0.24885200 1.0
O O11 1 0.51608200 0.07493900 0.75114800 1.0
O O12 1 0.71933000 0.70089300 0.96280000 1.0
O O13 1 0.78067000 0.20089300 0.03720000 1.0
O O14 1 0.20553200 0.79191500 0.53732500 1.0
O O15 1 0.29446800 0.29191500 0.46267500 1.0
O O16 1 0.70553200 0.70808500 0.53732500 1.0
O O17 1 0.79446800 0.20808500 0.46267500 1.0
O O18 1 0.28067000 0.29910700 0.03720000 1.0
O O19 1 0.21933000 0.79910700 0.96280000 1.0
|
[
[
5.349170657454,
0.2190248359013745,
5.734017130125673
],
[
2.658443657454,
2.499686664574961,
1.9700831114332822
],
[
2.723010342546,
2.93773633637771,
5.755578771684627
],
[
0.03228334254599968,
5.218398165051296,
1.991644752992236
],
[
2.690727,
0,
3.8412693
],
[
-1.6647306684317209e-16,
2.7187115004763354,
3.862830941558954
],
[
-1.6647306684317209e-16,
2.7187115004763354,
0.0215616415589542
],
[
2.690727,
0,
1.64759510396468e-16
],
[
4.978173218694,
2.8061561371776564,
1.9340702458852566
],
[
2.2874462186939994,
5.34997836425135,
5.8131532787916065
],
[
3.094007781306,
0.08744463670132084,
1.9125086043263022
],
[
0.40328078130599987,
2.6312668637750147,
5.791591637232652
],
[
3.771823438422,
1.526121513677386,
7.408851575952704
],
[
1.0810964384219999,
1.1925899867989493,
0.2952486656062509
],
[
4.26165414441,
4.319858576720866,
4.162280121737119
],
[
1.5709271444099997,
3.83627592470814,
3.5849434029397442
],
[
3.8105268555899996,
1.601147076244531,
4.1407184801781645
],
[
1.11979985559,
1.1175644242318044,
3.56338176138079
],
[
1.6096305615779998,
3.911301487275285,
0.31681030716520514
],
[
4.300357561578,
4.244833014153722,
7.430413217511657
]
] |
[
[
5.381454,
0,
3.29519020792936e-16
],
[
-3.3294613368634417e-16,
5.437423000952671,
0.0431232831179084
],
[
0,
0,
7.6825386
]
] |
[
20,
20,
20,
20,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.928686
| 0.2587
| 0.008815
| 14
| 14
|
[
"Ca",
"V",
"O"
] |
mp-19333
|
mp-19333
|
Fe2B2O5
|
# generated using pymatgen
data_Fe2B2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28351807
_cell_length_b 6.25844656
_cell_length_c 9.53459789
_cell_angle_alpha 105.13312379
_cell_angle_beta 91.07124357
_cell_angle_gamma 91.79937213
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2B2O5
_chemical_formula_sum 'Fe4 B4 O10'
_cell_volume 188.97202541
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.76272400 0.63635500 0.89970400 1
Fe Fe1 1 0.23727400 0.36364500 0.10029600 1
Fe Fe2 1 0.25236900 0.78682000 0.63961000 1
Fe Fe3 1 0.74762900 0.21318000 0.36039000 1
B B4 1 0.65467600 0.12463200 0.83002000 1
B B5 1 0.34532500 0.87536800 0.16998000 1
B B6 1 0.30587600 0.31978800 0.64594300 1
B B7 1 0.69412600 0.68021300 0.35405700 1
O O8 1 0.24213200 0.08829500 0.18119500 1
O O9 1 0.74096000 0.30787900 0.94326900 1
O O10 1 0.25904100 0.69212100 0.05673100 1
O O11 1 0.75786600 0.91170400 0.81880400 1
O O12 1 0.73633200 0.47334300 0.26056300 1
O O13 1 0.24283800 0.27066300 0.50026900 1
O O14 1 0.57107600 0.85605800 0.29563000 1
O O15 1 0.42892500 0.14394200 0.70437000 1
O O16 1 0.75715900 0.72933700 0.49973100 1
O O17 1 0.26366500 0.52665600 0.73943700 1
|
# generated using pymatgen
data_Fe2B2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28351807
_cell_length_b 6.25844656
_cell_length_c 9.53459789
_cell_angle_alpha 105.13312379
_cell_angle_beta 91.07124357
_cell_angle_gamma 91.79937213
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2B2O5
_chemical_formula_sum 'Fe4 B4 O10'
_cell_volume 188.97202535
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.76272400 0.63635500 0.89970400 1.0
Fe Fe1 1 0.23727600 0.36364500 0.10029600 1.0
Fe Fe2 1 0.25236900 0.78682000 0.63961000 1.0
Fe Fe3 1 0.74763100 0.21318000 0.36039000 1.0
B B4 1 0.65467600 0.12463200 0.83002000 1.0
B B5 1 0.34532400 0.87536800 0.16998000 1.0
B B6 1 0.30587600 0.31978800 0.64594300 1.0
B B7 1 0.69412400 0.68021200 0.35405700 1.0
O O8 1 0.24213200 0.08829500 0.18119500 1.0
O O9 1 0.74096000 0.30787900 0.94326900 1.0
O O10 1 0.25904000 0.69212100 0.05673100 1.0
O O11 1 0.75786800 0.91170500 0.81880500 1.0
O O12 1 0.73633200 0.47334300 0.26056300 1.0
O O13 1 0.24283800 0.27066300 0.50026900 1.0
O O14 1 0.57107600 0.85605800 0.29563000 1.0
O O15 1 0.42892400 0.14394200 0.70437000 1.0
O O16 1 0.75716200 0.72933700 0.49973100 1.0
O O17 1 0.26366800 0.52665700 0.73943700 1.0
|
[
[
2.3594644132232907,
3.84176767519498,
7.491787791874198
],
[
0.6963736988175344,
2.195377747085005,
0.34757627834677624
],
[
0.6498269090472084,
4.750146761158337,
4.797388778103201
],
[
2.4060112029936165,
1.2869986611216473,
3.0419752921177734
],
[
2.120960899335356,
0.7524215082695991,
7.670088486129571
],
[
0.9348870615380116,
5.284723914010386,
0.1692753999290065
],
[
0.9315501384205515,
1.930606660300072,
5.617545315259816
],
[
2.124300878297494,
4.106544799125335,
2.2218168755648198
],
[
0.7748540897991448,
0.5330497550602112,
1.5684971201800715
],
[
2.3626111524165454,
1.8587102954661396,
8.445177941126925
],
[
0.6932368084568227,
4.178435126813845,
-0.605814055068347
],
[
2.2809842493411834,
5.504089630074351,
6.2708590492894905
],
[
2.309840894583052,
2.857640525618275,
1.6657920817593312
],
[
0.735756166228032,
1.6340318914305676,
4.312734753468375
],
[
1.6804002847295427,
5.168146635906159,
1.3849889185385162
],
[
1.3754476761438255,
0.8689987863738255,
6.454374967520062
],
[
2.3200786628686125,
4.403113530849417,
3.5266293781400653
],
[
0.7459941616130953,
3.1794988595162876,
6.173573683695586
]
] |
[
[
3.282944180927783,
0,
-0.06138746556860226
],
[
-0.22709950299859602,
6.037145422279985,
-1.6338464769853547
],
[
0,
0,
9.53459789
]
] |
[
26,
26,
26,
26,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.284824
| 3.2492
| 0
| 2
| 2
|
[
"B",
"Fe",
"O"
] |
mp-2097
|
mp-2097
|
SnO
|
# generated using pymatgen
data_SnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87059500
_cell_length_b 3.87059500
_cell_length_c 5.02522600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnO
_chemical_formula_sum 'Sn2 O2'
_cell_volume 75.28545173
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.50000000 0.23125500 1
Sn Sn1 1 0.50000000 0.00000000 0.76874500 1
O O2 1 0.50000000 0.50000000 0.00000000 1
O O3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_SnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87059500
_cell_length_b 3.87059500
_cell_length_c 5.02522600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnO
_chemical_formula_sum 'Sn2 O2'
_cell_volume 75.28545173
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.50000000 0.23125500 1.0
Sn Sn1 1 0.50000000 0.00000000 0.76874500 1.0
O O2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.1850279443864374e-16,
1.9352975,
1.1621086386300001
],
[
1.9352975,
0,
3.86311736137
],
[
1.9352974999999997,
1.9352975,
2.3700558887728747e-16
],
[
0,
0,
0
]
] |
[
[
3.870595,
0,
2.3700558887728747e-16
],
[
-2.3700558887728747e-16,
3.870595,
2.3700558887728747e-16
],
[
0,
0,
5.025226
]
] |
[
50,
50,
8,
8
] |
[
1,
1,
1
] | -1.629702
| 0.6297
| 0
| 129
| 129
|
[
"Sn",
"O"
] |
mp-1220747
|
mp-1220747
|
Nb3Fe(Se4S)2
|
# generated using pymatgen
data_Nb3Fe(Se4S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50080000
_cell_length_b 9.41967600
_cell_length_c 10.11270167
_cell_angle_alpha 66.74805664
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Fe(Se4S)2
_chemical_formula_sum 'Nb3 Fe1 Se8 S2'
_cell_volume 306.39449888
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.27895600 0.64100600 1
Nb Nb1 1 0.50000000 0.72305500 0.36800100 1
Nb Nb2 1 0.00000000 0.54150100 0.07935600 1
Fe Fe3 1 0.50000000 0.45524700 0.90166400 1
Se Se4 1 0.50000000 0.04524000 0.76102500 1
Se Se5 1 0.00000000 0.95589800 0.24672600 1
Se Se6 1 0.50000000 0.48659800 0.64751800 1
Se Se7 1 0.00000000 0.51086600 0.36901600 1
Se Se8 1 0.50000000 0.16739300 0.50749400 1
Se Se9 1 0.00000000 0.83623400 0.50057800 1
Se Se10 1 0.00000000 0.26540400 0.91464900 1
Se Se11 1 0.50000000 0.75627800 0.08497600 1
S S12 1 0.00000000 0.63091600 0.83219400 1
S S13 1 0.50000000 0.34641300 0.14579400 1
|
# generated using pymatgen
data_Nb3Fe(Se4S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41967600
_cell_length_b 3.50080000
_cell_length_c 10.11270167
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.25194336
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Fe(Se4S)2
_chemical_formula_sum 'Nb3 Fe1 Se8 S2'
_cell_volume 306.39449893
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72104400 0.00000000 0.64100600 1.0
Nb Nb1 1 0.27694500 0.50000000 0.36800100 1.0
Nb Nb2 1 0.45849900 0.00000000 0.07935600 1.0
Fe Fe3 1 0.54475300 0.50000000 0.90166400 1.0
Se Se4 1 0.95476000 0.50000000 0.76102500 1.0
Se Se5 1 0.04410200 0.00000000 0.24672600 1.0
Se Se6 1 0.51340200 0.50000000 0.64751800 1.0
Se Se7 1 0.48913400 0.00000000 0.36901600 1.0
Se Se8 1 0.83260700 0.50000000 0.50749400 1.0
Se Se9 1 0.16376600 0.00000000 0.50057800 1.0
Se Se10 1 0.73459600 0.00000000 0.91464900 1.0
Se Se11 1 0.24372200 0.50000000 0.08497600 1.0
S S12 1 0.36908400 0.00000000 0.83219400 1.0
S S13 1 0.65358700 0.50000000 0.14579400 1.0
|
[
[
-3.821106050124158e-16,
6.2403397498520565,
3.8009901723733446
],
[
1.7503999999999997,
2.3968452577412442,
2.6916220334101686
],
[
3.5007999999999995,
3.9681205792814556,
-0.9024950267467631
],
[
1.7503999999999997,
4.714613532254838,
7.092511781316656
],
[
1.7503999999999995,
8.26305576298915,
4.145597861232492
],
[
3.5008,
0.38168470113886976,
2.3310664073775245
],
[
1.7503999999999997,
4.443283500387697,
4.63899258596402
],
[
-2.592120434704997e-16,
4.233253925147613,
1.9128292111039413
],
[
1.7503999999999995,
7.2058717056172314,
2.035959087036271
],
[
3.5008,
1.417327485526919,
4.453207085576491
],
[
-3.8929236218552625e-16,
6.357626745222651,
6.517865012997551
],
[
1.7503999999999997,
2.109313834541918,
-0.046980555468301606
],
[
-1.955926552892784e-16,
3.1942704692562396,
7.043234411317732
],
[
1.7503999999999995,
5.656527113583298,
-0.9560918865246704
]
] |
[
[
3.5008,
0,
2.143621757227527e-16
],
[
-5.299407595270411e-16,
8.654589386850256,
-3.718652778896537
],
[
0,
0,
10.11270167
]
] |
[
41,
41,
41,
26,
34,
34,
34,
34,
34,
34,
34,
34,
16,
16
] |
[
1,
1,
1
] | -0.998431
| 0
| 0.017115
| 6
| 6
|
[
"Fe",
"Nb",
"S",
"Se"
] |
mp-1147558
|
mp-1147558
|
Ba4Mg(BiO4)3
|
# generated using pymatgen
data_Ba4Mg(BiO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48073437
_cell_length_b 7.48073437
_cell_length_c 7.48073437
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Mg(BiO4)3
_chemical_formula_sum 'Ba4 Mg1 Bi3 O12'
_cell_volume 322.26327042
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1
Ba Ba1 1 0.50000000 0.00000000 0.00000000 1
Ba Ba2 1 0.50000000 0.50000000 0.50000000 1
Ba Ba3 1 0.00000000 0.00000000 0.50000000 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Bi Bi5 1 0.50000000 0.00000000 0.50000000 1
Bi Bi6 1 0.50000000 0.50000000 0.00000000 1
Bi Bi7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.74740100 0.74740100 0.00000000 1
O O9 1 0.25000000 0.50000000 0.75000000 1
O O10 1 0.25259900 0.00000000 0.25259900 1
O O11 1 0.50000000 0.75000000 0.25000000 1
O O12 1 0.75000000 0.25000000 0.50000000 1
O O13 1 0.75000000 0.50000000 0.25000000 1
O O14 1 0.00000000 0.74740100 0.74740100 1
O O15 1 0.00000000 0.25259900 0.25259900 1
O O16 1 0.25259900 0.25259900 0.00000000 1
O O17 1 0.25000000 0.75000000 0.50000000 1
O O18 1 0.50000000 0.25000000 0.75000000 1
O O19 1 0.74740100 0.00000000 0.74740100 1
|
# generated using pymatgen
data_Ba4Mg(BiO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63800800
_cell_length_b 8.63800800
_cell_length_c 8.63800800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Mg(BiO4)3
_chemical_formula_sum 'Ba8 Mg2 Bi6 O24'
_cell_volume 644.52654195
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba4 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba5 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba6 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba7 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg9 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi10 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi11 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi12 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi15 1 0.50000000 0.00000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.25259900 1.0
O O17 1 0.25000000 0.50000000 0.00000000 1.0
O O18 1 0.25259900 0.00000000 0.00000000 1.0
O O19 1 0.00000000 0.25000000 0.50000000 1.0
O O20 1 0.50000000 0.00000000 0.75000000 1.0
O O21 1 0.25000000 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.74740100 0.00000000 1.0
O O23 1 0.00000000 0.25259900 0.00000000 1.0
O O24 1 0.00000000 0.00000000 0.74740100 1.0
O O25 1 0.00000000 0.50000000 0.75000000 1.0
O O26 1 0.50000000 0.25000000 0.00000000 1.0
O O27 1 0.74740100 0.00000000 0.00000000 1.0
O O28 1 0.50000000 0.50000000 0.75259900 1.0
O O29 1 0.75000000 0.00000000 0.50000000 1.0
O O30 1 0.75259900 0.50000000 0.50000000 1.0
O O31 1 0.50000000 0.75000000 0.00000000 1.0
O O32 1 0.00000000 0.50000000 0.25000000 1.0
O O33 1 0.75000000 0.50000000 0.00000000 1.0
O O34 1 0.50000000 0.24740100 0.50000000 1.0
O O35 1 0.50000000 0.75259900 0.50000000 1.0
O O36 1 0.50000000 0.50000000 0.24740100 1.0
O O37 1 0.50000000 0.00000000 0.25000000 1.0
O O38 1 0.00000000 0.75000000 0.50000000 1.0
O O39 1 0.24740100 0.50000000 0.50000000 1.0
|
[
[
5.289678002308334,
3.0539970178821356,
-3.740367185829182
],
[
1.1084519116700301e-17,
1.9198950283337314e-17,
3.7403671849999998
],
[
-8.881784197001252e-16,
6.107994035764271,
3.7403671849999993
],
[
1.7632260007694445,
3.0539970178821356,
1.2467890613902726
],
[
0,
0,
0
],
[
1.7632260007694445,
3.0539970178821356,
4.987156246390272
],
[
-1.7632260007694454,
3.0539970178821356,
2.493578123609727
],
[
-8.881784197001252e-16,
6.107994035764271,
-8.881784197001252e-16
],
[
4.417230250675611,
4.565120850324252,
1.2338274418891577
],
[
-0.8816130003847231,
4.580995526823203,
1.2467890618048632
],
[
2.6356737524021674,
4.565120850324252,
3.7533288036719314
],
[
3.52645200153889,
3.0539970178821356,
-1.2467890622194553
],
[
0.8816130003847218,
4.580995526823203,
-1.2467890618048647
],
[
4.408065001923612,
1.5269985089410678,
1.2467890609756815
],
[
-1.744895503265446,
6.10799403576427,
-1.23382744230806
],
[
1.744895503265445,
6.107994035764271,
1.233827442308059
],
[
6.162125753941058,
1.5428731854400193,
-1.2338274435475223
],
[
2.644839001154167,
1.5269985089410676,
3.740367184585409
],
[
-4.440892098500626e-16,
3.0539970178821356,
3.7403671849999998
],
[
0.8907782491367219,
1.5428731854400193,
6.220983689108612
]
] |
[
[
7.05290400307778,
0,
-2.493578124438909
],
[
-3.5264520015388907,
6.107994035764271,
-2.4935781227805465
],
[
0,
0,
7.48073437
]
] |
[
56,
56,
56,
56,
12,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.316352
| 0
| 0
| 229
| 229
|
[
"Ba",
"Bi",
"Mg",
"O"
] |
mp-7810
|
mp-7810
|
UVC2
|
# generated using pymatgen
data_UVC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19117700
_cell_length_b 5.56007700
_cell_length_c 10.77836700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UVC2
_chemical_formula_sum 'U4 V4 C8'
_cell_volume 191.24261185
_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
U U0 1 0.25000000 0.07829700 0.85876200 1
U U1 1 0.75000000 0.92170300 0.14123800 1
U U2 1 0.25000000 0.57829700 0.64123800 1
U U3 1 0.75000000 0.42170300 0.35876200 1
V V4 1 0.75000000 0.07833600 0.60064900 1
V V5 1 0.75000000 0.57833600 0.89935100 1
V V6 1 0.25000000 0.92166400 0.39935100 1
V V7 1 0.25000000 0.42166400 0.10064900 1
C C8 1 0.25000000 0.73476300 0.99070100 1
C C9 1 0.75000000 0.26523700 0.00929900 1
C C10 1 0.25000000 0.23476300 0.50929900 1
C C11 1 0.75000000 0.76523700 0.49070100 1
C C12 1 0.25000000 0.16803600 0.24592700 1
C C13 1 0.75000000 0.33196400 0.74592700 1
C C14 1 0.25000000 0.66803600 0.25407300 1
C C15 1 0.75000000 0.83196400 0.75407300 1
|
# generated using pymatgen
data_UVC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19117700
_cell_length_b 5.56007700
_cell_length_c 10.77836700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UVC2
_chemical_formula_sum 'U4 V4 C8'
_cell_volume 191.24261185
_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
U U0 1 0.25000000 0.57829700 0.35876200 1.0
U U1 1 0.75000000 0.42170300 0.64123800 1.0
U U2 1 0.25000000 0.07829700 0.14123800 1.0
U U3 1 0.75000000 0.92170300 0.85876200 1.0
V V4 1 0.75000000 0.57833600 0.10064900 1.0
V V5 1 0.75000000 0.07833600 0.39935100 1.0
V V6 1 0.25000000 0.42166400 0.89935100 1.0
V V7 1 0.25000000 0.92166400 0.60064900 1.0
C C8 1 0.25000000 0.23476300 0.49070100 1.0
C C9 1 0.75000000 0.76523700 0.50929900 1.0
C C10 1 0.25000000 0.73476300 0.00929900 1.0
C C11 1 0.75000000 0.26523700 0.99070100 1.0
C C12 1 0.25000000 0.66803600 0.74592700 1.0
C C13 1 0.75000000 0.83196400 0.24592700 1.0
C C14 1 0.25000000 0.16803600 0.75407300 1.0
C C15 1 0.75000000 0.33196400 0.25407300 1.0
|
[
[
0.79779425,
0.435337348869,
9.256052001654
],
[
2.39338275,
5.124739651131,
1.5223149983460005
],
[
0.7977942499999998,
3.2153758488689994,
6.911498498346
],
[
2.3933827500000002,
2.344701151131,
3.8668685016540003
],
[
2.3933827500000002,
0.435554191872,
6.4740153601829995
],
[
2.3933827500000002,
3.2155926918719997,
9.693535139817
],
[
0.7977942499999997,
5.124522808128,
4.304351639817
],
[
0.7977942499999999,
2.3444843081279996,
1.0848318601830003
],
[
0.7977942499999998,
4.085338856751,
10.678138965267001
],
[
2.3933827500000002,
1.4747381432489999,
0.10022803473300024
],
[
0.7977942499999999,
1.305300356751,
5.489411534732999
],
[
2.39338275,
4.2547766432489995,
5.288955465267
],
[
0.7977942499999999,
0.934293098772,
2.650691461209
],
[
2.3933827500000002,
1.845745401228,
8.039874961209
],
[
0.7977942499999998,
3.7143315987719996,
2.738492038791
],
[
2.39338275,
4.625783901228,
8.127675538791
]
] |
[
[
3.191177,
0,
1.9540323492813267e-16
],
[
-3.4045652505314087e-16,
5.560077,
3.4045652505314087e-16
],
[
0,
0,
10.778367
]
] |
[
92,
92,
92,
92,
23,
23,
23,
23,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.38563
| 0
| 0
| 62
| 62
|
[
"C",
"U",
"V"
] |
mp-1206783
|
mp-1206783
|
Ce2InCu2
|
# generated using pymatgen
data_Ce2InCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65542300
_cell_length_b 7.65542300
_cell_length_c 3.79890000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2InCu2
_chemical_formula_sum 'Ce4 In2 Cu4'
_cell_volume 222.63643892
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67885900 0.17885900 0.50000000 1
Ce Ce1 1 0.32114100 0.82114100 0.50000000 1
Ce Ce2 1 0.17885900 0.32114100 0.50000000 1
Ce Ce3 1 0.82114100 0.67885900 0.50000000 1
In In4 1 0.00000000 0.00000000 0.00000000 1
In In5 1 0.50000000 0.50000000 0.00000000 1
Cu Cu6 1 0.11771500 0.61771500 0.00000000 1
Cu Cu7 1 0.88228500 0.38228500 0.00000000 1
Cu Cu8 1 0.61771500 0.88228500 0.00000000 1
Cu Cu9 1 0.38228500 0.11771500 0.00000000 1
|
# generated using pymatgen
data_Ce2InCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65542300
_cell_length_b 7.65542300
_cell_length_c 3.79890000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2InCu2
_chemical_formula_sum 'Ce4 In2 Cu4'
_cell_volume 222.63643892
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17885900 0.67885900 0.50000000 1.0
Ce Ce1 1 0.82114100 0.32114100 0.50000000 1.0
Ce Ce2 1 0.32114100 0.17885900 0.50000000 1.0
Ce Ce3 1 0.67885900 0.82114100 0.50000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu6 1 0.61771500 0.11771500 0.00000000 1.0
Cu Cu7 1 0.38228500 0.88228500 0.00000000 1.0
Cu Cu8 1 0.88228500 0.61771500 0.00000000 1.0
Cu Cu9 1 0.11771500 0.38228500 0.00000000 1.0
|
[
[
1.8994499999999999,
5.196952802357,
1.3692413023570003
],
[
1.8994499999999996,
2.458470197643,
6.286181697643001
],
[
1.8994499999999999,
1.3692413023569998,
2.4584701976430003
],
[
1.8994499999999994,
6.286181697643001,
5.196952802357
],
[
0,
0,
0
],
[
-2.3437973182672563e-16,
3.8277115,
3.8277115000000004
],
[
-5.518002026396601e-17,
0.9011581184449999,
4.728869618445
],
[
3.7988999999999997,
6.754264881555,
2.9265533815550007
],
[
3.7988999999999997,
4.728869618445,
6.754264881555001
],
[
3.7989,
2.9265533815549998,
0.9011581184450004
]
] |
[
[
3.7989,
0,
2.3261553626404403e-16
],
[
-4.687594636534514e-16,
7.655423,
4.687594636534514e-16
],
[
0,
0,
7.655423
]
] |
[
58,
58,
58,
58,
49,
49,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.244682
| 0
| 0.020843
| 127
| 127
|
[
"Ce",
"Cu",
"In"
] |
mp-1219179
|
mp-1219179
|
Sm3TmS4
|
# generated using pymatgen
data_Sm3TmS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97928600
_cell_length_b 5.62996900
_cell_length_c 7.92495200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3TmS4
_chemical_formula_sum 'Sm3 Tm1 S4'
_cell_volume 177.54473496
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.25525000 1
Sm Sm1 1 0.00000000 0.00000000 0.50000000 1
Sm Sm2 1 0.50000000 0.50000000 0.74475000 1
Tm Tm3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.00000000 0.50000000 0.50000000 1
S S5 1 0.50000000 0.00000000 0.76314700 1
S S6 1 0.00000000 0.50000000 0.00000000 1
S S7 1 0.50000000 0.00000000 0.23685300 1
|
# generated using pymatgen
data_Sm3TmS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97928600
_cell_length_b 5.62996900
_cell_length_c 7.92495200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3TmS4
_chemical_formula_sum 'Sm3 Tm1 S4'
_cell_volume 177.54473496
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.25525000 1.0
Sm Sm1 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.50000000 0.74475000 1.0
Tm Tm3 1 0.00000000 0.00000000 0.00000000 1.0
S S4 1 0.00000000 0.50000000 0.50000000 1.0
S S5 1 0.50000000 0.00000000 0.76314700 1.0
S S6 1 0.00000000 0.50000000 0.00000000 1.0
S S7 1 0.50000000 0.00000000 0.23685300 1.0
|
[
[
1.9896429999999998,
2.8149845,
2.0228439980000004
],
[
0,
0,
3.962476
],
[
1.9896429999999998,
2.8149845,
5.902108002
],
[
0,
0,
0
],
[
-1.7236808787872064e-16,
2.8149845,
3.962476
],
[
1.989643,
0,
6.047903343944
],
[
-1.7236808787872064e-16,
2.8149845,
1.7236808787872064e-16
],
[
1.989643,
0,
1.8770486560560002
]
] |
[
[
3.979286,
0,
2.4366099313959375e-16
],
[
-3.4473617575744127e-16,
5.629969,
3.4473617575744127e-16
],
[
0,
0,
7.924952
]
] |
[
62,
62,
62,
69,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.240845
| 0
| 0.011459
| 47
| 47
|
[
"S",
"Sm",
"Tm"
] |
mp-862950
|
mp-862950
|
PmPd2Pb
|
# generated using pymatgen
data_PmPd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95264802
_cell_length_b 4.95264802
_cell_length_c 4.95264802
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmPd2Pb
_chemical_formula_sum 'Pm1 Pd2 Pb1'
_cell_volume 85.90083686
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.25000000 0.25000000 0.25000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pb Pb3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_PmPd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00410200
_cell_length_b 7.00410200
_cell_length_c 7.00410200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmPd2Pb
_chemical_formula_sum 'Pm4 Pd8 Pb4'
_cell_volume 343.60334736
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd4 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd5 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd6 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd7 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd8 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.25000000 0.75000000 0.25000000 1.0
Pb Pb12 1 0.00000000 0.50000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.289119001322701,
3.032865131151354,
7.42897203
],
[
1.4297063337742335,
1.010955043717117,
2.47632401
],
[
2.859412667548468,
2.0219100874342364,
4.952648020000001
]
] |
[
[
4.2891190013227005,
0,
2.4763240099999995
],
[
1.4297063337742346,
4.043820174868472,
2.4763240099999995
],
[
0,
0,
4.95264802
]
] |
[
61,
46,
46,
82
] |
[
1,
1,
1
] | -0.65879
| 0
| 0
| 225
| 225
|
[
"Pb",
"Pd",
"Pm"
] |
mp-1223779
|
mp-1223779
|
HoAl7Fe5
|
# generated using pymatgen
data_HoAl7Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60136971
_cell_length_b 6.60136971
_cell_length_c 6.60136971
_cell_angle_alpha 135.34506700
_cell_angle_beta 98.45811727
_cell_angle_gamma 98.13818866
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAl7Fe5
_chemical_formula_sum 'Ho1 Al7 Fe5'
_cell_volume 187.02870618
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00452900 0.00000000 0.00452900 1
Al Al1 1 0.65976200 0.00000000 0.65976200 1
Al Al2 1 0.33874600 0.00000000 0.33874600 1
Al Al3 1 0.33468600 0.34279900 0.99188600 1
Al Al4 1 0.64908700 0.65720100 0.99188600 1
Al Al5 1 0.77525100 0.50000000 0.27525100 1
Al Al6 1 0.79307900 0.28847900 0.50460000 1
Al Al7 1 0.21612100 0.71152100 0.50460000 1
Fe Fe8 1 0.49919200 0.49866500 0.49682300 1
Fe Fe9 1 0.49919200 0.00236900 0.00052700 1
Fe Fe10 1 0.99815800 0.99763100 0.49682300 1
Fe Fe11 1 0.99815800 0.50133500 0.00052700 1
Fe Fe12 1 0.23403800 0.50000000 0.73403800 1
|
# generated using pymatgen
data_HoAl7Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01571600
_cell_length_b 8.62187200
_cell_length_c 8.64975400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAl7Fe5
_chemical_formula_sum 'Ho2 Al14 Fe10'
_cell_volume 374.05741287
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.49547100 0.50000000 1.0
Ho Ho1 1 0.00000000 0.99547100 0.00000000 1.0
Al Al2 1 0.50000000 0.84023800 0.50000000 1.0
Al Al3 1 0.50000000 0.16125400 0.50000000 1.0
Al Al4 1 0.00000000 0.00811350 0.34279950 1.0
Al Al5 1 0.00000000 0.00811350 0.65720050 1.0
Al Al6 1 0.00000000 0.72474900 0.50000000 1.0
Al Al7 1 0.50000000 0.99540000 0.78847900 1.0
Al Al8 1 0.50000000 0.99540000 0.21152100 1.0
Al Al9 1 0.00000000 0.34023800 0.00000000 1.0
Al Al10 1 0.00000000 0.66125400 0.00000000 1.0
Al Al11 1 0.50000000 0.50811350 0.84279950 1.0
Al Al12 1 0.50000000 0.50811350 0.15720050 1.0
Al Al13 1 0.50000000 0.22474900 0.00000000 1.0
Al Al14 1 0.00000000 0.49540000 0.28847900 1.0
Al Al15 1 0.00000000 0.49540000 0.71152100 1.0
Fe Fe16 1 0.24814800 0.75132500 0.25051700 1.0
Fe Fe17 1 0.75185200 0.75132500 0.25051700 1.0
Fe Fe18 1 0.24814800 0.75132500 0.74948300 1.0
Fe Fe19 1 0.75185200 0.75132500 0.74948300 1.0
Fe Fe20 1 0.00000000 0.26596200 0.50000000 1.0
Fe Fe21 1 0.74814800 0.25132500 0.75051700 1.0
Fe Fe22 1 0.25185200 0.25132500 0.75051700 1.0
Fe Fe23 1 0.74814800 0.25132500 0.24948300 1.0
Fe Fe24 1 0.25185200 0.25132500 0.24948300 1.0
Fe Fe25 1 0.50000000 0.76596200 0.00000000 1.0
|
[
[
2.3378006852513136,
6.078762098256854,
7.510366590964721
],
[
3.8529275450669256,
2.077635469829574,
3.8211440564088033
],
[
3.1106267695709287,
4.037893371600718,
5.6285918820723495
],
[
5.418719616265773,
2.1428214826806684,
6.60991856489517
],
[
6.150436213040205,
4.062691535365429,
4.8282490377949125
],
[
1.8001401893932263,
1.372411353842683,
2.218160667761307
],
[
4.165524242362038,
4.786692886904274,
3.0599940758475177
],
[
2.822753699420891,
1.2635461325678057,
6.32954164784062
],
[
2.309384825754671,
0.011248022076976274,
4.254420791739946
],
[
0.006732047685347441,
0.01124802207697565,
3.3087442871297887
],
[
3.470642398626825,
3.0581430186352176,
1.426843959791848
],
[
1.1679896205575018,
3.058143018635217,
0.481167455181692
],
[
5.18834355138109,
4.677284194421552,
7.170873950510017
]
] |
[
[
4.639676278006116,
0,
1.9054687215092538
],
[
2.3273280601727464,
6.106418065676302,
0.9344969532428316
],
[
0,
0,
6.601369710000001
]
] |
[
67,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.397991
| 0
| 0.012498
| 44
| 44
|
[
"Al",
"Fe",
"Ho"
] |
mp-755258
|
mp-755258
|
TmVO3
|
# generated using pymatgen
data_TmVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26282900
_cell_length_b 5.68801200
_cell_length_c 7.62239900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmVO3
_chemical_formula_sum 'Tm4 V4 O12'
_cell_volume 228.17677708
_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 0.02226000 0.92927300 0.25000000 1
Tm Tm1 1 0.47774000 0.42927300 0.25000000 1
Tm Tm2 1 0.52226000 0.57072700 0.75000000 1
Tm Tm3 1 0.97774000 0.07072700 0.75000000 1
V V4 1 0.00000000 0.50000000 0.00000000 1
V V5 1 0.00000000 0.50000000 0.50000000 1
V V6 1 0.50000000 0.00000000 0.00000000 1
V V7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.12523800 0.44833800 0.75000000 1
O O9 1 0.19172400 0.18712800 0.43693100 1
O O10 1 0.19172400 0.18712800 0.06306900 1
O O11 1 0.30827600 0.68712800 0.43693100 1
O O12 1 0.30827600 0.68712800 0.06306900 1
O O13 1 0.37476200 0.94833800 0.75000000 1
O O14 1 0.62523800 0.05166200 0.25000000 1
O O15 1 0.69172400 0.31287200 0.93693100 1
O O16 1 0.69172400 0.31287200 0.56306900 1
O O17 1 0.80827600 0.81287200 0.93693100 1
O O18 1 0.80827600 0.81287200 0.56306900 1
O O19 1 0.87476200 0.55166200 0.25000000 1
|
# generated using pymatgen
data_TmVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26282900
_cell_length_b 5.68801200
_cell_length_c 7.62239900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmVO3
_chemical_formula_sum 'Tm4 V4 O12'
_cell_volume 228.17677708
_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 0.02226000 0.92927300 0.25000000 1.0
Tm Tm1 1 0.47774000 0.42927300 0.25000000 1.0
Tm Tm2 1 0.52226000 0.57072700 0.75000000 1.0
Tm Tm3 1 0.97774000 0.07072700 0.75000000 1.0
V V4 1 0.00000000 0.50000000 0.00000000 1.0
V V5 1 0.00000000 0.50000000 0.50000000 1.0
V V6 1 0.50000000 0.00000000 0.00000000 1.0
V V7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.12523800 0.44833800 0.75000000 1.0
O O9 1 0.19172400 0.18712800 0.43693100 1.0
O O10 1 0.19172400 0.18712800 0.06306900 1.0
O O11 1 0.30827600 0.68712800 0.43693100 1.0
O O12 1 0.30827600 0.68712800 0.06306900 1.0
O O13 1 0.37476200 0.94833800 0.75000000 1.0
O O14 1 0.62523800 0.05166200 0.25000000 1.0
O O15 1 0.69172400 0.31287200 0.93693100 1.0
O O16 1 0.69172400 0.31287200 0.56306900 1.0
O O17 1 0.80827600 0.81287200 0.93693100 1.0
O O18 1 0.80827600 0.81287200 0.56306900 1.0
O O19 1 0.87476200 0.55166200 0.25000000 1.0
|
[
[
0.11715057353999968,
5.285715975276,
1.9055997500000001
],
[
2.51426392646,
2.441709975276,
1.9055997500000001
],
[
2.7485650735399996,
3.2463020247239998,
5.71679925
],
[
5.14567842646,
0.40229602472399995,
5.71679925
],
[
-1.7414514223279335e-16,
2.844006,
1.7414514223279335e-16
],
[
-1.7414514223279335e-16,
2.844006,
3.8111995
],
[
2.6314145,
0,
1.6112766723274664e-16
],
[
2.6314145,
0,
3.8111995
],
[
0.6591061783019998,
2.5501519240559998,
5.71679925
],
[
1.009010627196,
1.0643863095359998,
3.330462417469
],
[
1.009010627196,
1.0643863095359998,
0.4807370825310001
],
[
1.6224038728039998,
3.9083923095359996,
3.3304624174690005
],
[
1.6224038728039998,
3.9083923095359996,
0.48073708253100034
],
[
1.9723083216979997,
5.394157924056,
5.71679925
],
[
3.290520678302,
0.293854075944,
1.9055997500000001
],
[
3.640425127196,
1.7796196904639998,
7.1416619174689995
],
[
3.640425127196,
1.7796196904639998,
4.291936582531
],
[
4.253818372804,
4.623625690464,
7.141661917469
],
[
4.253818372804,
4.623625690464,
4.291936582531001
],
[
4.603722821698001,
3.137860075944,
1.9055997500000004
]
] |
[
[
5.262829,
0,
3.222553344654933e-16
],
[
-3.482902844655867e-16,
5.688012,
3.482902844655867e-16
],
[
0,
0,
7.622399
]
] |
[
69,
69,
69,
69,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.321355
| 1.5818
| 0
| 62
| 62
|
[
"O",
"Tm",
"V"
] |
mp-1039090
|
mp-1039090
|
Ce2Mg
|
# generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25348195
_cell_length_b 3.25348195
_cell_length_c 17.03375400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999889
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Mg
_chemical_formula_sum 'Ce4 Mg2'
_cell_volume 156.14849746
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.91837100 1
Ce Ce1 1 0.66666700 0.33333300 0.74925600 1
Ce Ce2 1 0.33333300 0.66666700 0.25074400 1
Ce Ce3 1 0.66666700 0.33333300 0.08162900 1
Mg Mg4 1 0.33333300 0.66666700 0.57828000 1
Mg Mg5 1 0.66666700 0.33333300 0.42172000 1
|
# generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25348195
_cell_length_b 3.25348195
_cell_length_c 17.03375400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Mg
_chemical_formula_sum 'Ce4 Mg2'
_cell_volume 156.14849614
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.91837100 1.0
Ce Ce1 1 0.66666667 0.33333333 0.74925600 1.0
Ce Ce2 1 0.33333333 0.66666667 0.25074400 1.0
Ce Ce3 1 0.66666667 0.33333333 0.08162900 1.0
Mg Mg4 1 0.33333333 0.66666667 0.57828000 1.0
Mg Mg5 1 0.66666667 0.33333333 0.42172000 1.0
|
[
[
1.6267410022928814,
0.939199334565527,
1.3904483052659977
],
[
4.717159254102594e-16,
1.878398669131054,
4.271111612975999
],
[
1.6267410022928814,
0.939199334565527,
12.762642387023998
],
[
4.717159254102594e-16,
1.878398669131054,
15.643305694734
],
[
1.6267410022928814,
0.939199334565527,
7.18347473688
],
[
4.717159254102594e-16,
1.878398669131054,
9.85027926312
]
] |
[
[
3.253482004585762,
0,
9.216364424889179e-16
],
[
-1.6267410022928808,
2.8175980036965806,
1.9921831280755943e-16
],
[
0,
0,
17.033754
]
] |
[
58,
58,
58,
58,
12,
12
] |
[
1,
1,
1
] | 0.057426
| 0
| 0.069963
| 164
| 164
|
[
"Ce",
"Mg"
] |
mp-1241
|
mp-1241
|
BaAg2
|
# generated using pymatgen
data_BaAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93300332
_cell_length_b 4.93300332
_cell_length_c 4.39321000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999093
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAg2
_chemical_formula_sum 'Ba1 Ag2'
_cell_volume 92.58389573
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Ag Ag1 1 0.33333300 0.66666700 0.00000000 1
Ag Ag2 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_BaAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93300332
_cell_length_b 4.93300332
_cell_length_c 4.39321000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAg2
_chemical_formula_sum 'Ba1 Ag2'
_cell_volume 92.58388713
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Ag Ag1 1 0.33333333 0.66666667 0.00000000 1.0
Ag Ag2 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
2.196605,
0,
1.3450326411205358e-16
],
[
4.393210000000001,
2.8480710550156663,
-4.50853509261995e-7
],
[
5.452017846776417e-16,
1.4240355275078331,
2.4665014345732454
]
] |
[
[
4.39321,
0,
2.6900652822410715e-16
],
[
1.6356053540329248e-15,
4.272106582523499,
-2.4665023362802634
],
[
0,
0,
4.93300332
]
] |
[
56,
47,
47
] |
[
1,
1,
1
] | -0.295115
| 0
| 0
| 191
| 191
|
[
"Ag",
"Ba"
] |
mp-1223224
|
mp-1223224
|
La(SiPt)2
|
# generated using pymatgen
data_La(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89326560
_cell_length_b 5.89326560
_cell_length_c 5.89326560
_cell_angle_alpha 136.73885963
_cell_angle_beta 136.73885963
_cell_angle_gamma 62.84009159
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(SiPt)2
_chemical_formula_sum 'La1 Si2 Pt2'
_cell_volume 94.93443850
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si1 1 0.25000000 0.75000000 0.50000000 1
Si Si2 1 0.75000000 0.25000000 0.50000000 1
Pt Pt3 1 0.63736900 0.63736900 0.00000000 1
Pt Pt4 1 0.36263100 0.36263100 0.00000000 1
|
# generated using pymatgen
data_La(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34475800
_cell_length_b 4.34475800
_cell_length_c 10.05825400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(SiPt)2
_chemical_formula_sum 'La2 Si4 Pt4'
_cell_volume 189.86887711
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si2 1 0.00000000 0.50000000 0.75000000 1.0
Si Si3 1 0.50000000 0.00000000 0.75000000 1.0
Si Si4 1 0.50000000 0.00000000 0.25000000 1.0
Si Si5 1 0.00000000 0.50000000 0.25000000 1.0
Pt Pt6 1 0.50000000 0.50000000 0.86263100 1.0
Pt Pt7 1 0.00000000 0.00000000 0.63736900 1.0
Pt Pt8 1 0.00000000 0.00000000 0.36263100 1.0
Pt Pt9 1 0.50000000 0.50000000 0.13736900 1.0
|
[
[
0,
0,
0
],
[
0.5333794691811128,
2.991415227483638,
1.3450655734844192
],
[
2.8703264126789665,
0.9971384091612127,
1.345065573791041
],
[
2.1694166142152778,
2.542180442834692,
-0.4224745985857871
],
[
1.2342892676448027,
1.4463731938101587,
3.1126057458612473
]
] |
[
[
4.0387998844278945,
0,
-1.6015672260556477
],
[
-0.6350940025678141,
3.988553636644851,
-1.6015672266688912
],
[
0,
0,
5.893265599999999
]
] |
[
57,
14,
14,
78,
78
] |
[
1,
1,
1
] | -1.030392
| 0
| 0.06435
| 139
| 139
|
[
"La",
"Pt",
"Si"
] |
mp-23033
|
mp-23033
|
Sr2NCl
|
# generated using pymatgen
data_Sr2NCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45801990
_cell_length_b 7.45801990
_cell_length_c 7.45801981
_cell_angle_alpha 30.42954187
_cell_angle_beta 30.42954187
_cell_angle_gamma 30.42953435
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NCl
_chemical_formula_sum 'Sr2 N1 Cl1'
_cell_volume 94.31866537
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77006500 0.77006500 0.77006500 1
Sr Sr1 1 0.22993500 0.22993500 0.22993500 1
N N2 1 0.50000000 0.50000000 0.50000000 1
Cl Cl3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sr2NCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91453446
_cell_length_b 3.91453446
_cell_length_c 21.32200271
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NCl
_chemical_formula_sum 'Sr6 N3 Cl3'
_cell_volume 282.95597391
_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
Sr Sr0 1 0.00000000 0.00000000 0.77006500 1.0
Sr Sr1 1 0.33333333 0.66666667 0.89660167 1.0
Sr Sr2 1 0.66666667 0.33333333 0.10339833 1.0
Sr Sr3 1 0.00000000 0.00000000 0.22993500 1.0
Sr Sr4 1 0.33333333 0.66666667 0.43673167 1.0
Sr Sr5 1 0.66666667 0.33333333 0.56326833 1.0
N N6 1 0.66666667 0.33333333 0.83333333 1.0
N N7 1 0.33333333 0.66666667 0.16666667 1.0
N N8 1 1.00000000 1.00000000 0.50000000 1.0
Cl Cl9 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl10 1 0.66666667 0.33333333 0.33333333 1.0
Cl Cl11 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
4.255601892732844,
2.5782024860735784,
6.72678947445239
],
[
1.2706873071825449,
0.7698298048026182,
2.7858752284012525
],
[
2.7631445999576942,
1.674016145438098,
4.756332351426821
],
[
0,
0,
0
]
] |
[
[
3.7773260710360934,
0,
1.0273224464268205
],
[
1.7489631288792953,
3.348032290876197,
1.0273224464268205
],
[
0,
0,
7.45801981
]
] |
[
38,
38,
7,
17
] |
[
1,
1,
1
] | -1.66508
| 1.9839
| 0
| 166
| 166
|
[
"Sr",
"N",
"Cl"
] |
mp-1188251
|
mp-1188251
|
Y(Co2B)6
|
# generated using pymatgen
data_Y(Co2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96016533
_cell_length_b 5.96016533
_cell_length_c 5.96016513
_cell_angle_alpha 103.98890033
_cell_angle_beta 103.98890033
_cell_angle_gamma 103.98890276
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(Co2B)6
_chemical_formula_sum 'Y1 Co12 B6'
_cell_volume 188.95227615
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.13240300 0.86759700 0.50000000 1
Co Co2 1 0.50000000 0.13240300 0.86759700 1
Co Co3 1 0.86759700 0.50000000 0.13240300 1
Co Co4 1 0.50000000 0.86759700 0.13240300 1
Co Co5 1 0.13240300 0.50000000 0.86759700 1
Co Co6 1 0.86759700 0.13240300 0.50000000 1
Co Co7 1 0.54349500 0.81392500 0.54349500 1
Co Co8 1 0.54349500 0.54349500 0.81392500 1
Co Co9 1 0.81392500 0.54349500 0.54349500 1
Co Co10 1 0.45650500 0.18607500 0.45650500 1
Co Co11 1 0.45650500 0.45650500 0.18607500 1
Co Co12 1 0.18607500 0.45650500 0.45650500 1
B B13 1 0.76726700 0.32390600 0.76726700 1
B B14 1 0.76726700 0.76726700 0.32390600 1
B B15 1 0.32390600 0.76726700 0.76726700 1
B B16 1 0.23273300 0.67609400 0.23273300 1
B B17 1 0.23273300 0.23273300 0.67609400 1
B B18 1 0.67609400 0.23273300 0.23273300 1
|
# generated using pymatgen
data_Y(Co2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.39263784
_cell_length_b 9.39263784
_cell_length_c 7.41937977
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(Co2B)6
_chemical_formula_sum 'Y3 Co36 B18'
_cell_volume 566.85683416
_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 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.66666667 0.33333333 0.33333333 1.0
Y Y2 1 0.33333333 0.66666667 0.66666667 1.0
Co Co3 1 0.63240300 0.00000000 0.50000000 1.0
Co Co4 1 0.00000000 0.63240300 0.50000000 1.0
Co Co5 1 0.36759700 0.36759700 0.50000000 1.0
Co Co6 1 0.00000000 0.36759700 0.50000000 1.0
Co Co7 1 0.63240300 0.63240300 0.50000000 1.0
Co Co8 1 0.36759700 0.00000000 0.50000000 1.0
Co Co9 1 0.90985667 0.09014333 0.63363833 1.0
Co Co10 1 0.90985667 0.81971333 0.63363833 1.0
Co Co11 1 0.18028667 0.09014333 0.63363833 1.0
Co Co12 1 0.09014333 0.90985667 0.36636167 1.0
Co Co13 1 0.09014333 0.18028667 0.36636167 1.0
Co Co14 1 0.81971333 0.90985667 0.36636167 1.0
Co Co15 1 0.29906967 0.33333333 0.83333333 1.0
Co Co16 1 0.66666667 0.96573633 0.83333333 1.0
Co Co17 1 0.03426367 0.70093033 0.83333333 1.0
Co Co18 1 0.66666667 0.70093033 0.83333333 1.0
Co Co19 1 0.29906967 0.96573633 0.83333333 1.0
Co Co20 1 0.03426367 0.33333333 0.83333333 1.0
Co Co21 1 0.57652333 0.42347667 0.96697167 1.0
Co Co22 1 0.57652333 0.15304667 0.96697167 1.0
Co Co23 1 0.84695333 0.42347667 0.96697167 1.0
Co Co24 1 0.75681000 0.24319000 0.69969500 1.0
Co Co25 1 0.75681000 0.51362000 0.69969500 1.0
Co Co26 1 0.48638000 0.24319000 0.69969500 1.0
Co Co27 1 0.96573633 0.66666667 0.16666667 1.0
Co Co28 1 0.33333333 0.29906967 0.16666667 1.0
Co Co29 1 0.70093033 0.03426367 0.16666667 1.0
Co Co30 1 0.33333333 0.03426367 0.16666667 1.0
Co Co31 1 0.96573633 0.29906967 0.16666667 1.0
Co Co32 1 0.70093033 0.66666667 0.16666667 1.0
Co Co33 1 0.24319000 0.75681000 0.30030500 1.0
Co Co34 1 0.24319000 0.48638000 0.30030500 1.0
Co Co35 1 0.51362000 0.75681000 0.30030500 1.0
Co Co36 1 0.42347667 0.57652333 0.03302833 1.0
Co Co37 1 0.42347667 0.84695333 0.03302833 1.0
Co Co38 1 0.15304667 0.57652333 0.03302833 1.0
B B39 1 0.14778700 0.85221300 0.61948000 1.0
B B40 1 0.14778700 0.29557400 0.61948000 1.0
B B41 1 0.70442600 0.85221300 0.61948000 1.0
B B42 1 0.85221300 0.14778700 0.38052000 1.0
B B43 1 0.85221300 0.70442600 0.38052000 1.0
B B44 1 0.29557400 0.14778700 0.38052000 1.0
B B45 1 0.81445367 0.18554633 0.95281333 1.0
B B46 1 0.81445367 0.62890733 0.95281333 1.0
B B47 1 0.37109267 0.18554633 0.95281333 1.0
B B48 1 0.51887967 0.48112033 0.71385333 1.0
B B49 1 0.51887967 0.03775933 0.71385333 1.0
B B50 1 0.96224067 0.48112033 0.71385333 1.0
B B51 1 0.48112033 0.51887967 0.28614667 1.0
B B52 1 0.48112033 0.96224067 0.28614667 1.0
B B53 1 0.03775933 0.51887967 0.28614667 1.0
B B54 1 0.18554633 0.81445367 0.04718667 1.0
B B55 1 0.18554633 0.37109267 0.04718667 1.0
B B56 1 0.62890733 0.81445367 0.04718667 1.0
|
[
[
0,
0,
0
],
[
-0.8338825400207573,
4.755853663816977,
1.5393084373754577
],
[
4.095792923964664,
2.7408195647385694,
-1.1812546309095509
],
[
2.6475845241453952,
0.7257854656601619,
4.259871505660466
],
[
-0.15612965190512929,
2.7408195647385694,
4.259871505660466
],
[
1.2920787479141393,
4.755853663816977,
-1.1812546309095509
],
[
4.773545812080292,
0.7257854656601619,
1.5393084373754577
],
[
0.2344705328478227,
2.5023956708019615,
1.7950325437416719
],
[
1.798475982011538,
2.5023956708019615,
-0.20640345969773358
],
[
2.297078292512193,
1.0199960010174585,
1.7950325437416719
],
[
3.7051927392117117,
2.9792434586751777,
1.283584331009244
],
[
2.141187290047997,
2.9792434586751777,
3.2850203344486486
],
[
1.642584979547342,
4.46164312845968,
1.283584331009244
],
[
3.481024622331634,
1.2757583195206028,
0.07771268311366003
],
[
0.9168896522962316,
1.2757583195206028,
3.359000513313335
],
[
0.09944773022441653,
3.7061033256047167,
0.07771268311366003
],
[
0.45863864972790064,
4.205880809956536,
3.0009041916372556
],
[
3.022773619763303,
4.205880809956536,
-0.28038363856241927
],
[
3.840215541835118,
1.775535803872423,
3.000904191637255
]
] |
[
[
5.783402171222553,
0,
-1.4407741276245423
],
[
-1.8437388991630186,
5.481639129477139,
-1.4407741276245423
],
[
0,
0,
5.96016513
]
] |
[
39,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.348184
| 0
| 0
| 166
| 166
|
[
"B",
"Co",
"Y"
] |
mvc-15707
|
mvc-15707
|
MgSbF6
|
# generated using pymatgen
data_MgSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64949284
_cell_length_b 5.64949284
_cell_length_c 5.64949358
_cell_angle_alpha 58.09076474
_cell_angle_beta 58.09076474
_cell_angle_gamma 58.09075616
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSbF6
_chemical_formula_sum 'Mg1 Sb1 F6'
_cell_volume 121.91969944
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sb Sb1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.65643000 0.83874000 0.25091200 1
F F3 1 0.83874000 0.25091200 0.65643000 1
F F4 1 0.74908800 0.34357000 0.16126000 1
F F5 1 0.16126000 0.74908800 0.34357000 1
F F6 1 0.34357000 0.16126000 0.74908800 1
F F7 1 0.25091200 0.65643000 0.83874000 1
|
# generated using pymatgen
data_MgSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48568255
_cell_length_b 5.48568255
_cell_length_c 14.03470000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSbF6
_chemical_formula_sum 'Mg3 Sb3 F18'
_cell_volume 365.75907408
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.33333333 0.66666667 0.16666667 1.0
Mg Mg1 1 1.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.66666667 0.33333333 0.83333333 1.0
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb4 1 0.66666667 0.33333333 0.33333333 1.0
Sb Sb5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.66444867 0.74106933 0.08463933 1.0
F F7 1 0.25893067 0.92337933 0.08463933 1.0
F F8 1 0.59004600 0.99778200 0.24869400 1.0
F F9 1 0.40773600 0.40995400 0.24869400 1.0
F F10 1 0.00221800 0.59226400 0.24869400 1.0
F F11 1 0.07662067 0.33555133 0.08463933 1.0
F F12 1 0.33111533 0.07440267 0.41797267 1.0
F F13 1 0.92559733 0.25671267 0.41797267 1.0
F F14 1 0.25671267 0.33111533 0.58202733 1.0
F F15 1 0.07440267 0.74328733 0.58202733 1.0
F F16 1 0.66888467 0.92559733 0.58202733 1.0
F F17 1 0.74328733 0.66888467 0.41797267 1.0
F F18 1 0.99778200 0.40773600 0.75130600 1.0
F F19 1 0.59226400 0.59004600 0.75130600 1.0
F F20 1 0.92337933 0.66444867 0.91536067 1.0
F F21 1 0.74106933 0.07662067 0.91536067 1.0
F F22 1 0.33555133 0.25893067 0.91536067 1.0
F F23 1 0.40995400 0.00221800 0.75130600 1.0
|
[
[
3.2270699694233773,
2.2499624956634823,
5.488058731976909
],
[
0,
0,
0
],
[
5.111009404276044,
2.953885762056759,
5.416612227132055
],
[
2.5942526226987126,
3.7742670872255792,
4.336591295045464
],
[
2.889944393120091,
3.3708398119031333,
7.125074569050165
],
[
3.859887316148042,
0.7256579041013861,
6.639526168908354
],
[
1.3431305345707112,
1.5460392292702054,
5.559505236821764
],
[
3.564195545726663,
1.1290851794238317,
3.8510428949036517
]
] |
[
[
4.7957782031642155,
0,
2.663311941976909
],
[
1.658361735682539,
4.499924991326965,
2.663311941976909
],
[
0,
0,
5.64949358
]
] |
[
12,
51,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.019202
| 0
| 0.079538
| 148
| 148
|
[
"F",
"Mg",
"Sb"
] |
mp-979289
|
mp-979289
|
TaW3
|
# generated using pymatgen
data_TaW3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54750270
_cell_length_b 4.54750270
_cell_length_c 4.54750270
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaW3
_chemical_formula_sum 'Ta1 W3'
_cell_volume 66.49728291
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1
W W1 1 0.25000000 0.25000000 0.25000000 1
W W2 1 0.75000000 0.75000000 0.75000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_TaW3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43113999
_cell_length_b 6.43113999
_cell_length_c 6.43113999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaW3
_chemical_formula_sum 'Ta4 W12'
_cell_volume 265.98913079
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta1 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta2 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta3 1 0.50000000 0.50000000 0.00000000 1.0
W W4 1 0.75000000 0.25000000 0.75000000 1.0
W W5 1 0.75000000 0.25000000 0.25000000 1.0
W W6 1 0.00000000 0.50000000 0.00000000 1.0
W W7 1 0.75000000 0.75000000 0.25000000 1.0
W W8 1 0.75000000 0.75000000 0.75000000 1.0
W W9 1 0.00000000 0.00000000 0.50000000 1.0
W W10 1 0.25000000 0.25000000 0.25000000 1.0
W W11 1 0.25000000 0.25000000 0.75000000 1.0
W W12 1 0.50000000 0.50000000 0.50000000 1.0
W W13 1 0.25000000 0.75000000 0.75000000 1.0
W W14 1 0.25000000 0.75000000 0.25000000 1.0
W W15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.9382528619783246,
2.784765304732201,
6.821254049999999
],
[
1.3127509539927749,
0.9282551015774008,
2.2737513500000004
],
[
2.6255019079855493,
1.8565102031548002,
4.547502699999999
]
] |
[
[
3.9382528619783246,
0,
2.2737513500000004
],
[
1.3127509539927746,
3.7130204063096013,
2.27375135
],
[
0,
0,
4.547502699999999
]
] |
[
73,
74,
74,
74
] |
[
1,
1,
1
] | -0.090237
| 0
| 0
| 225
| 225
|
[
"Ta",
"W"
] |
mp-983234
|
mp-983234
|
Sm2Ge5Ir3
|
# generated using pymatgen
data_Sm2Ge5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44349008
_cell_length_b 8.44349008
_cell_length_c 8.44349008
_cell_angle_alpha 137.69284965
_cell_angle_beta 104.92793105
_cell_angle_gamma 90.16323823
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Ge5Ir3
_chemical_formula_sum 'Sm4 Ge10 Ir6'
_cell_volume 373.80396003
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86095700 0.63335900 0.22759800 1
Sm Sm1 1 0.13904300 0.36664100 0.77240200 1
Sm Sm2 1 0.59423900 0.86664100 0.72759800 1
Sm Sm3 1 0.40576100 0.13335900 0.27240200 1
Ge Ge4 1 0.50000000 0.75000000 0.25000000 1
Ge Ge5 1 0.50000000 0.25000000 0.75000000 1
Ge Ge6 1 0.22388200 0.97388200 0.75000000 1
Ge Ge7 1 0.77611800 0.52611800 0.75000000 1
Ge Ge8 1 0.77611800 0.02611800 0.25000000 1
Ge Ge9 1 0.22388200 0.47388200 0.25000000 1
Ge Ge10 1 0.06193400 0.90078000 0.16115500 1
Ge Ge11 1 0.93806600 0.09922000 0.83884500 1
Ge Ge12 1 0.26037500 0.59922000 0.66115500 1
Ge Ge13 1 0.73962500 0.40078000 0.33884500 1
Ir Ir14 1 0.53162900 0.64172400 0.88990500 1
Ir Ir15 1 0.46837100 0.35827600 0.11009500 1
Ir Ir16 1 0.00000000 0.75000000 0.75000000 1
Ir Ir17 1 0.00000000 0.25000000 0.25000000 1
Ir Ir18 1 0.24818100 0.85827600 0.38990500 1
Ir Ir19 1 0.75181900 0.14172400 0.61009500 1
|
# generated using pymatgen
data_Sm2Ge5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09398800
_cell_length_b 10.28856600
_cell_length_c 11.92387600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Ge5Ir3
_chemical_formula_sum 'Sm8 Ge20 Ir12'
_cell_volume 747.60792003
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.22759800 0.63335900 1.0
Sm Sm1 1 0.00000000 0.77240200 0.36664100 1.0
Sm Sm2 1 0.50000000 0.22759800 0.36664100 1.0
Sm Sm3 1 0.50000000 0.77240200 0.63335900 1.0
Sm Sm4 1 0.50000000 0.72759800 0.13335900 1.0
Sm Sm5 1 0.50000000 0.27240200 0.86664100 1.0
Sm Sm6 1 0.00000000 0.72759800 0.86664100 1.0
Sm Sm7 1 0.00000000 0.27240200 0.13335900 1.0
Ge Ge8 1 0.25000000 0.00000000 0.50000000 1.0
Ge Ge9 1 0.75000000 0.00000000 0.50000000 1.0
Ge Ge10 1 0.75000000 0.00000000 0.22388200 1.0
Ge Ge11 1 0.75000000 0.00000000 0.77611800 1.0
Ge Ge12 1 0.25000000 0.00000000 0.77611800 1.0
Ge Ge13 1 0.25000000 0.00000000 0.22388200 1.0
Ge Ge14 1 0.50000000 0.66115450 0.40077950 1.0
Ge Ge15 1 0.50000000 0.33884550 0.59922050 1.0
Ge Ge16 1 0.00000000 0.66115450 0.59922050 1.0
Ge Ge17 1 0.00000000 0.33884550 0.40077950 1.0
Ge Ge18 1 0.75000000 0.50000000 0.00000000 1.0
Ge Ge19 1 0.25000000 0.50000000 0.00000000 1.0
Ge Ge20 1 0.25000000 0.50000000 0.72388200 1.0
Ge Ge21 1 0.25000000 0.50000000 0.27611800 1.0
Ge Ge22 1 0.75000000 0.50000000 0.27611800 1.0
Ge Ge23 1 0.75000000 0.50000000 0.72388200 1.0
Ge Ge24 1 0.00000000 0.16115450 0.90077950 1.0
Ge Ge25 1 0.00000000 0.83884550 0.09922050 1.0
Ge Ge26 1 0.50000000 0.16115450 0.09922050 1.0
Ge Ge27 1 0.50000000 0.83884550 0.90077950 1.0
Ir Ir28 1 0.00000000 0.88990500 0.64172400 1.0
Ir Ir29 1 0.00000000 0.11009500 0.35827600 1.0
Ir Ir30 1 0.75000000 0.00000000 0.00000000 1.0
Ir Ir31 1 0.25000000 0.00000000 0.00000000 1.0
Ir Ir32 1 0.50000000 0.88990500 0.35827600 1.0
Ir Ir33 1 0.50000000 0.11009500 0.64172400 1.0
Ir Ir34 1 0.50000000 0.38990500 0.14172400 1.0
Ir Ir35 1 0.50000000 0.61009500 0.85827600 1.0
Ir Ir36 1 0.25000000 0.50000000 0.50000000 1.0
Ir Ir37 1 0.75000000 0.50000000 0.50000000 1.0
Ir Ir38 1 0.00000000 0.38990500 0.85827600 1.0
Ir Ir39 1 0.00000000 0.61009500 0.14172400 1.0
|
[
[
5.040939690516812,
4.62890597006801,
3.8593626807422017
],
[
3.0679304605635322,
3.160730809187492,
8.958334521197648
],
[
7.013692701685107,
6.70654231255748,
7.204543082732903
],
[
1.095177449395237,
1.083094466698023,
5.6131541192069445
],
[
2.6335966245625437,
3.8948183896277517,
5.859065729840825
],
[
5.475273526517801,
3.8948183896277517,
6.958631472099023
],
[
4.575725963637477,
6.045677317842221,
9.283388813620853
],
[
0.69146728548761,
1.743959461413281,
2.434742646060797
],
[
3.533144187442867,
1.7439594614132807,
3.5343083883189936
],
[
7.4174028655927335,
6.045677317842222,
10.382954555879051
],
[
5.750989575027054,
2.028226676398651,
10.467817744059834
],
[
2.35788057605329,
5.761410102856852,
2.3498794578800126
],
[
3.555803621341223,
0.48245115392319005,
7.697493228264966
],
[
4.553066529739122,
7.307185625332314,
5.120203973674882
],
[
4.249111609017627,
1.9332398455124098,
5.905733791829861
],
[
3.859758542062717,
5.856396933743094,
6.911963410109986
],
[
1.4208384509776295,
1.3682098111385737e-16,
0.5497828711290996
],
[
6.688031700102716,
7.7896367792555035,
3.8244242506790838
],
[
6.16736099953465,
4.141196811318824,
9.391771328537098
],
[
1.9415091515456935,
3.6484399679366804,
3.4259258734027496
]
] |
[
[
5.683353803910515,
0,
2.1991314845163967
],
[
2.425516347169829,
7.7896367792555035,
2.175075637291786
],
[
0,
0,
8.443490080131665
]
] |
[
62,
62,
62,
62,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.746553
| 0
| 0
| 72
| 72
|
[
"Ge",
"Ir",
"Sm"
] |
mp-22236
|
mp-22236
|
In3Co
|
# generated using pymatgen
data_In3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89937200
_cell_length_b 6.89937200
_cell_length_c 7.14483300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3Co
_chemical_formula_sum 'In12 Co4'
_cell_volume 340.10358197
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.50000000 0.00000000 1
In In1 1 0.00000000 0.50000000 0.50000000 1
In In2 1 0.50000000 0.00000000 0.50000000 1
In In3 1 0.50000000 0.00000000 0.00000000 1
In In4 1 0.15416900 0.15416900 0.25588500 1
In In5 1 0.34583100 0.65416900 0.75588500 1
In In6 1 0.65416900 0.34583100 0.75588500 1
In In7 1 0.65416900 0.34583100 0.24411500 1
In In8 1 0.34583100 0.65416900 0.24411500 1
In In9 1 0.84583100 0.84583100 0.25588500 1
In In10 1 0.15416900 0.15416900 0.74411500 1
In In11 1 0.84583100 0.84583100 0.74411500 1
Co Co12 1 0.34896700 0.34896700 0.00000000 1
Co Co13 1 0.15103300 0.84896700 0.50000000 1
Co Co14 1 0.84896700 0.15103300 0.50000000 1
Co Co15 1 0.65103300 0.65103300 0.00000000 1
|
# generated using pymatgen
data_In3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89937200
_cell_length_b 6.89937200
_cell_length_c 7.14483300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3Co
_chemical_formula_sum 'In12 Co4'
_cell_volume 340.10358197
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.50000000 0.00000000 1.0
In In1 1 0.00000000 0.50000000 0.50000000 1.0
In In2 1 0.50000000 0.00000000 0.50000000 1.0
In In3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.15416900 0.15416900 0.25588500 1.0
In In5 1 0.34583100 0.65416900 0.75588500 1.0
In In6 1 0.65416900 0.34583100 0.75588500 1.0
In In7 1 0.65416900 0.34583100 0.24411500 1.0
In In8 1 0.34583100 0.65416900 0.24411500 1.0
In In9 1 0.84583100 0.84583100 0.25588500 1.0
In In10 1 0.15416900 0.15416900 0.74411500 1.0
In In11 1 0.84583100 0.84583100 0.74411500 1.0
Co Co12 1 0.34896700 0.34896700 0.00000000 1.0
Co Co13 1 0.15103300 0.84896700 0.50000000 1.0
Co Co14 1 0.84896700 0.15103300 0.50000000 1.0
Co Co15 1 0.65103300 0.65103300 0.00000000 1.0
|
[
[
-2.1123234589817181e-16,
3.449686,
2.1123234589817181e-16
],
[
-2.1123234589817181e-16,
3.449686,
3.5724165
],
[
3.449686,
0,
3.5724165
],
[
3.449686,
0,
2.1123234589817181e-16
],
[
1.063669281868,
1.063669281868,
1.828255592205
],
[
2.3860167181319993,
4.513355281868,
5.400672092205001
],
[
4.513355281868,
2.386016718132,
5.400672092205001
],
[
4.513355281868,
2.386016718132,
1.7441609077950004
],
[
2.3860167181319993,
4.513355281868,
1.7441609077950004
],
[
5.835702718132,
5.835702718132,
1.8282555922050006
],
[
1.063669281868,
1.063669281868,
5.316577407795
],
[
5.835702718132,
5.835702718132,
5.316577407795001
],
[
2.407653148724,
2.407653148724,
2.9485247220418934e-16
],
[
1.0420328512759995,
5.857339148724,
3.5724165000000005
],
[
5.857339148724,
1.042032851276,
3.5724165000000005
],
[
4.491718851276,
4.491718851276,
5.50076911388498e-16
]
] |
[
[
6.899372,
0,
4.2246469179634362e-16
],
[
-4.2246469179634362e-16,
6.899372,
4.2246469179634362e-16
],
[
0,
0,
7.144833
]
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.01319
| 0
| 0
| 136
| 136
|
[
"Co",
"In"
] |
mp-542817
|
mp-542817
|
UPt
|
# generated using pymatgen
data_UPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.66920900
_cell_length_b 5.77324100
_cell_length_c 5.81619554
_cell_angle_alpha 78.41548160
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UPt
_chemical_formula_sum 'U8 Pt8'
_cell_volume 350.95609109
_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
U U0 1 0.00295600 0.13860100 0.90863400 1
U U1 1 0.50295600 0.86139900 0.09136600 1
U U2 1 0.01585400 0.61060400 0.34681300 1
U U3 1 0.51585400 0.38939600 0.65318700 1
U U4 1 0.28915000 0.86108300 0.59760100 1
U U5 1 0.78915000 0.13891700 0.40239900 1
U U6 1 0.27951300 0.39860600 0.15783200 1
U U7 1 0.77951300 0.60139400 0.84216800 1
Pt Pt8 1 0.73954000 0.08625400 0.91122800 1
Pt Pt9 1 0.23954000 0.91374600 0.08877200 1
Pt Pt10 1 0.74722300 0.64816900 0.33616800 1
Pt Pt11 1 0.24722300 0.35183100 0.66383200 1
Pt Pt12 1 0.55353300 0.90216700 0.58090200 1
Pt Pt13 1 0.05353300 0.09783300 0.41909800 1
Pt Pt14 1 0.54823000 0.35189900 0.15607700 1
Pt Pt15 1 0.04823000 0.64810100 0.84392300 1
|
# generated using pymatgen
data_UPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77324100
_cell_length_b 10.66920900
_cell_length_c 5.81619554
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.58451840
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UPt
_chemical_formula_sum 'U8 Pt8'
_cell_volume 350.95609089
_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
U U0 1 0.86139900 0.99704400 0.90863400 1.0
U U1 1 0.13860100 0.49704400 0.09136600 1.0
U U2 1 0.38939600 0.98414600 0.34681300 1.0
U U3 1 0.61060400 0.48414600 0.65318700 1.0
U U4 1 0.13891700 0.71085000 0.59760100 1.0
U U5 1 0.86108300 0.21085000 0.40239900 1.0
U U6 1 0.60139400 0.72048700 0.15783200 1.0
U U7 1 0.39860600 0.22048700 0.84216800 1.0
Pt Pt8 1 0.91374600 0.26046000 0.91122800 1.0
Pt Pt9 1 0.08625400 0.76046000 0.08877200 1.0
Pt Pt10 1 0.35183100 0.25277700 0.33616800 1.0
Pt Pt11 1 0.64816900 0.75277700 0.66383200 1.0
Pt Pt12 1 0.09783300 0.44646700 0.58090200 1.0
Pt Pt13 1 0.90216700 0.94646700 0.41909800 1.0
Pt Pt14 1 0.64810100 0.45177000 0.15607700 1.0
Pt Pt15 1 0.35189900 0.95177000 0.84392300 1.0
|
[
[
3.911807679991722,
5.177139385621792,
10.637670818196002
],
[
0.6934643202049715,
0.520577611124744,
5.3030663181960005
],
[
1.8430101197072153,
1.976042324792656,
10.500059360514001
],
[
2.7622618804894774,
3.7216746719538785,
5.165454860514
],
[
0.10402187774554367,
3.4049613749727268,
7.58420721765
],
[
4.501250122451149,
2.2927556217738094,
2.24960271765
],
[
3.287649614777044,
0.8992820690304991,
7.6870263847830005
],
[
1.3176223854196487,
4.798434927716037,
2.3524218847830016
],
[
4.210989815033232,
5.191919263511352,
2.778902176140002
],
[
0.39428218516346175,
0.5057977332351835,
8.11350667614
],
[
1.6385713515451223,
1.9153901273622893,
2.6969306433930007
],
[
2.966700648651571,
3.782326869384246,
8.031535143393
],
[
-0.11366204117074039,
3.3098151988440563,
4.763449734603
],
[
4.718934041367434,
2.38790179790248,
10.098054234603001
],
[
3.5593501677586996,
0.8892825757012088,
4.820028549930001
],
[
1.0459218324379933,
4.808434421045327,
10.15463304993
]
] |
[
[
5.773241,
0,
3.5350905556781323e-16
],
[
-1.1679689998033067,
5.697716996746535,
3.5613926256380557e-16
],
[
0,
0,
10.669209
]
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
78,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.520523
| 0
| 0.023531
| 4
| 4
|
[
"Pt",
"U"
] |
mp-1216007
|
mp-1216007
|
YZr2Ni15
|
# generated using pymatgen
data_YZr2Ni15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77708032
_cell_length_b 4.77708032
_cell_length_c 11.69867700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000437
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZr2Ni15
_chemical_formula_sum 'Y1 Zr2 Ni15'
_cell_volume 231.20245902
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.99984500 1
Zr Zr1 1 0.66666700 0.33333300 0.33490900 1
Zr Zr2 1 0.33333300 0.66666700 0.66558100 1
Ni Ni3 1 0.83059600 0.16940400 0.78868000 1
Ni Ni4 1 0.49924500 0.50075500 0.12893100 1
Ni Ni5 1 0.16512400 0.83487600 0.45871000 1
Ni Ni6 1 0.83059600 0.66119200 0.78868000 1
Ni Ni7 1 0.49924500 0.99849000 0.12893100 1
Ni Ni8 1 0.16512400 0.33024800 0.45871000 1
Ni Ni9 1 0.66666700 0.33333300 0.95641000 1
Ni Ni10 1 0.33333300 0.66666700 0.29190900 1
Ni Ni11 1 0.00000000 0.00000000 0.62284400 1
Ni Ni12 1 0.33880800 0.16940400 0.78868000 1
Ni Ni13 1 0.00151000 0.50075500 0.12893100 1
Ni Ni14 1 0.66975200 0.83487600 0.45871000 1
Ni Ni15 1 0.00000000 0.00000000 0.25530500 1
Ni Ni16 1 0.66666700 0.33333300 0.58308700 1
Ni Ni17 1 0.33333300 0.66666700 0.91114700 1
|
# generated using pymatgen
data_YZr2Ni15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77708032
_cell_length_b 4.77708032
_cell_length_c 11.69867700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZr2Ni15
_chemical_formula_sum 'Y1 Zr2 Ni15'
_cell_volume 231.20246964
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.99984500 1.0
Zr Zr1 1 0.66666667 0.33333333 0.33490900 1.0
Zr Zr2 1 0.33333333 0.66666667 0.66558100 1.0
Ni Ni3 1 0.83059600 0.16940400 0.78868000 1.0
Ni Ni4 1 0.49924500 0.50075500 0.12893100 1.0
Ni Ni5 1 0.16512400 0.83487600 0.45871000 1.0
Ni Ni6 1 0.83059600 0.66119200 0.78868000 1.0
Ni Ni7 1 0.49924500 0.99849000 0.12893100 1.0
Ni Ni8 1 0.16512400 0.33024800 0.45871000 1.0
Ni Ni9 1 0.66666667 0.33333333 0.95641000 1.0
Ni Ni10 1 0.33333333 0.66666667 0.29190900 1.0
Ni Ni11 1 0.00000000 0.00000000 0.62284400 1.0
Ni Ni12 1 0.33880800 0.16940400 0.78868000 1.0
Ni Ni13 1 0.00151000 0.50075500 0.12893100 1.0
Ni Ni14 1 0.66975200 0.83487600 0.45871000 1.0
Ni Ni15 1 0.00000000 0.00000000 0.25530500 1.0
Ni Ni16 1 0.66666667 0.33333333 0.58308700 1.0
Ni Ni17 1 0.33333333 0.66666667 0.91114700 1.0
|
[
[
0,
0,
0.00181329493500019
],
[
6.373760776774514e-16,
2.758048669417821,
7.780684784607001
],
[
2.3885400022308856,
1.3790243347089104,
3.9122598636630026
],
[
-1.2492069633162624e-17,
1.401673430382169,
2.4721644236399998
],
[
2.388540002230885,
0.006246980236230726,
10.190354875713
],
[
2.388540002230886,
2.770812918659886,
6.332376873330002
],
[
-1.174655310617122,
3.4362362889356457,
2.4721644236399998
],
[
1.1996800442204967,
2.0654130119452496,
10.190354875713
],
[
3.5938641664766524,
0.6831300427334223,
6.332376873330002
],
[
6.373760776774514e-16,
2.758048669417821,
0.5099453304300009
],
[
2.3885400022308856,
1.3790243347089104,
8.283727895607
],
[
0,
0,
4.412226222612
],
[
1.1746553106171234,
3.436236288935646,
2.4721644236400007
],
[
3.577399960241275,
2.0654130119452496,
10.190354875713002
],
[
1.1832158379851183,
0.683130042733422,
6.332376873330001
],
[
0,
0,
8.711946268515
],
[
6.373760776774514e-16,
2.758048669417821,
4.8773305241010005
],
[
2.3885400022308856,
1.3790243347089104,
1.0394625474810004
]
] |
[
[
4.77708000446177,
0,
1.3532366291227272e-15
],
[
-2.3885400022308843,
4.137073004126731,
2.925118061578906e-16
],
[
0,
0,
11.698677
]
] |
[
39,
40,
40,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.279815
| 0
| 0.040075
| 156
| 156
|
[
"Ni",
"Y",
"Zr"
] |
mp-23058
|
mp-23058
|
NdClO
|
# generated using pymatgen
data_NdClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07297400
_cell_length_b 4.07297400
_cell_length_c 6.84349000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdClO
_chemical_formula_sum 'Nd2 Cl2 O2'
_cell_volume 113.52745770
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.82736100 1
Nd Nd1 1 0.50000000 0.00000000 0.17263900 1
Cl Cl2 1 0.50000000 0.00000000 0.62785100 1
Cl Cl3 1 0.00000000 0.50000000 0.37214900 1
O O4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_NdClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07297400
_cell_length_b 4.07297400
_cell_length_c 6.84349000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdClO
_chemical_formula_sum 'Nd2 Cl2 O2'
_cell_volume 113.52745770
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.82736100 1.0
Nd Nd1 1 0.50000000 0.00000000 0.17263900 1.0
Cl Cl2 1 0.50000000 0.00000000 0.62785100 1.0
Cl Cl3 1 0.00000000 0.50000000 0.37214900 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
O O5 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
-1.246988643027598e-16,
2.036487,
5.6620367298900005
],
[
2.036487,
0,
1.18145327011
],
[
2.036487,
0,
4.296692039990001
],
[
-1.246988643027598e-16,
2.036487,
2.54679796001
],
[
0,
0,
0
],
[
2.036487,
2.036487,
2.493977286055196e-16
]
] |
[
[
4.072974,
0,
2.493977286055196e-16
],
[
-2.493977286055196e-16,
4.072974,
2.493977286055196e-16
],
[
0,
0,
6.84349
]
] |
[
60,
60,
17,
17,
8,
8
] |
[
1,
1,
1
] | -3.471202
| 4.7693
| 0
| 129
| 129
|
[
"Nd",
"Cl",
"O"
] |
mp-582293
|
mp-582293
|
TbInNi
|
# generated using pymatgen
data_TbInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49071123
_cell_length_b 7.49071123
_cell_length_c 3.78416300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999324
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbInNi
_chemical_formula_sum 'Tb3 In3 Ni3'
_cell_volume 183.88512831
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.58905800 0.50000000 1
Tb Tb1 1 0.58905800 0.00000000 0.50000000 1
Tb Tb2 1 0.41094200 0.41094200 0.50000000 1
In In3 1 0.74481500 0.74481500 0.00000000 1
In In4 1 0.00000000 0.25518500 0.00000000 1
In In5 1 0.25518500 0.00000000 0.00000000 1
Ni Ni6 1 0.00000000 0.00000000 0.50000000 1
Ni Ni7 1 0.66666700 0.33333300 0.00000000 1
Ni Ni8 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_TbInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49071123
_cell_length_b 7.49071123
_cell_length_c 3.78416300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbInNi
_chemical_formula_sum 'Tb3 In3 Ni3'
_cell_volume 183.88511558
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.58905800 0.50000000 1.0
Tb Tb1 1 0.58905800 0.00000000 0.50000000 1.0
Tb Tb2 1 0.41094200 0.41094200 0.50000000 1.0
In In3 1 0.74481500 0.74481500 0.00000000 1.0
In In4 1 0.00000000 0.25518500 0.00000000 1.0
In In5 1 0.25518500 0.00000000 0.00000000 1.0
Ni Ni6 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni7 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni8 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
1.8920815,
3.715514547011978e-16,
4.41246337572134
],
[
1.892081500000001,
2.665841022542634,
1.5391236126120682
],
[
1.8920815000000015,
3.8213056369437024,
-2.2062321387145634
],
[
6.337898844723253e-16,
1.6554225203010213,
-0.9557587679275656
],
[
3.784163,
1.5579982463222487e-17,
1.9115171452275503
],
[
1.8498587801134657e-15,
4.831724139185315,
2.7895964723188595
],
[
1.8920815,
0,
1.1585657763504613e-16
],
[
8.278828881952638e-16,
2.1623822198287788,
3.7453553598729488
],
[
3.7841630000000017,
4.3247644396575575,
-5.102541045606413e-7
]
] |
[
[
3.784163,
0,
2.3171315527009226e-16
],
[
2.4836486645857907e-15,
6.487146659486336,
-3.7453563803811565
],
[
0,
0,
7.4907112300000005
]
] |
[
65,
65,
65,
49,
49,
49,
28,
28,
28
] |
[
1,
1,
1
] | -0.497096
| 0
| 0
| 189
| 189
|
[
"In",
"Ni",
"Tb"
] |
mp-1211294
|
mp-1211294
|
La3NbSb5
|
# generated using pymatgen
data_La3NbSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.57406071
_cell_length_b 9.57406071
_cell_length_c 6.32487400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000492
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3NbSb5
_chemical_formula_sum 'La6 Nb2 Sb10'
_cell_volume 502.08222058
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61900900 0.00000000 0.75000000 1
La La1 1 0.38099100 0.00000000 0.25000000 1
La La2 1 0.00000000 0.61900900 0.75000000 1
La La3 1 0.00000000 0.38099100 0.25000000 1
La La4 1 0.38099100 0.38099100 0.75000000 1
La La5 1 0.61900900 0.61900900 0.25000000 1
Nb Nb6 1 0.00000000 0.00000000 0.50000000 1
Nb Nb7 1 0.00000000 0.00000000 0.00000000 1
Sb Sb8 1 0.25580200 0.00000000 0.75000000 1
Sb Sb9 1 0.74419800 0.00000000 0.25000000 1
Sb Sb10 1 0.00000000 0.25580200 0.75000000 1
Sb Sb11 1 0.00000000 0.74419800 0.25000000 1
Sb Sb12 1 0.74419800 0.74419800 0.75000000 1
Sb Sb13 1 0.25580200 0.25580200 0.25000000 1
Sb Sb14 1 0.33333300 0.66666700 0.50000000 1
Sb Sb15 1 0.66666700 0.33333300 0.50000000 1
Sb Sb16 1 0.66666700 0.33333300 0.00000000 1
Sb Sb17 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_La3NbSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.57406071
_cell_length_b 9.57406071
_cell_length_c 6.32487400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3NbSb5
_chemical_formula_sum 'La6 Nb2 Sb10'
_cell_volume 502.08224524
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61900900 0.00000000 0.75000000 1.0
La La1 1 0.38099100 0.00000000 0.25000000 1.0
La La2 1 0.00000000 0.61900900 0.75000000 1.0
La La3 1 0.00000000 0.38099100 0.25000000 1.0
La La4 1 0.38099100 0.38099100 0.75000000 1.0
La La5 1 0.61900900 0.61900900 0.25000000 1.0
Nb Nb6 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb7 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb8 1 0.25580200 0.00000000 0.75000000 1.0
Sb Sb9 1 0.74419800 0.00000000 0.25000000 1.0
Sb Sb10 1 0.00000000 0.25580200 0.75000000 1.0
Sb Sb11 1 0.00000000 0.74419800 0.25000000 1.0
Sb Sb12 1 0.74419800 0.74419800 0.75000000 1.0
Sb Sb13 1 0.25580200 0.25580200 0.25000000 1.0
Sb Sb14 1 0.33333333 0.66666667 0.50000000 1.0
Sb Sb15 1 0.66666667 0.33333333 0.50000000 1.0
Sb Sb16 1 0.66666667 0.33333333 0.00000000 1.0
Sb Sb17 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
1.5812185000000005,
3.1589409218117956,
1.8238157532406978
],
[
4.743655500000002,
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2.9632153137417174
],
[
1.5812185000000025,
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],
[
4.743655500000004,
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],
[
1.581218500000002,
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6.610846277705328
],
[
4.743655500000001,
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],
[
3.162437,
0,
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],
[
0,
0,
0
],
[
1.5812185000000025,
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3.5624989459861793
],
[
4.743655500000001,
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],
[
1.5812185000000032,
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],
[
4.7436555,
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],
[
1.581218500000001,
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],
[
4.743655500000003,
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],
[
3.1624370000000024,
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],
[
3.162437000000001,
2.7637931270570664,
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],
[
1.0581371856560118e-15,
2.7637931270570664,
4.787030592327471
],
[
2.1162743713120228e-15,
5.527586254114131,
4.7465494302467604e-7
]
] |
[
[
6.324874,
0,
3.8728683495551584e-16
],
[
3.1744115569680336e-15,
8.291379381171195,
-4.7870296430175845
],
[
0,
0,
9.57406071
]
] |
[
57,
57,
57,
57,
57,
57,
41,
41,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -1.024994
| 0
| 0.016649
| 193
| 193
|
[
"La",
"Nb",
"Sb"
] |
mp-1217253
|
mp-1217253
|
Ti10CrSb5
|
# generated using pymatgen
data_Ti10CrSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88863008
_cell_length_b 7.88863008
_cell_length_c 7.88863008
_cell_angle_alpha 96.36769033
_cell_angle_beta 96.36769033
_cell_angle_gamma 141.09450893
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti10CrSb5
_chemical_formula_sum 'Ti10 Cr1 Sb5'
_cell_volume 290.71247626
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.00000000 0.50000000 1
Ti Ti1 1 0.00000000 0.50000000 0.50000000 1
Ti Ti2 1 0.48059700 0.33930000 0.29080200 1
Ti Ti3 1 0.04849900 0.18979600 0.70919800 1
Ti Ti4 1 0.51940300 0.81020400 0.85870300 1
Ti Ti5 1 0.95150100 0.66070000 0.14129700 1
Ti Ti6 1 0.33930000 0.04849900 0.85870300 1
Ti Ti7 1 0.18979600 0.48059700 0.14129700 1
Ti Ti8 1 0.81020400 0.95150100 0.29080200 1
Ti Ti9 1 0.66070000 0.51940300 0.70919800 1
Cr Cr10 1 0.50000000 0.50000000 0.00000000 1
Sb Sb11 1 0.91347000 0.41347000 0.82694100 1
Sb Sb12 1 0.58653000 0.08653000 0.17305900 1
Sb Sb13 1 0.08653000 0.91347000 0.50000000 1
Sb Sb14 1 0.41347000 0.58653000 0.50000000 1
Sb Sb15 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ti10CrSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.51937200
_cell_length_b 10.51937200
_cell_length_c 5.25429000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti10CrSb5
_chemical_formula_sum 'Ti20 Cr2 Sb10'
_cell_volume 581.42495314
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti1 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti2 1 0.57475250 0.71604950 0.23545250 1.0
Ti Ti3 1 0.42524750 0.28395050 0.23545250 1.0
Ti Ti4 1 0.57475250 0.28395050 0.76454750 1.0
Ti Ti5 1 0.42524750 0.71604950 0.76454750 1.0
Ti Ti6 1 0.78395050 0.07475250 0.73545250 1.0
Ti Ti7 1 0.21604950 0.92524750 0.73545250 1.0
Ti Ti8 1 0.21604950 0.07475250 0.26454750 1.0
Ti Ti9 1 0.78395050 0.92524750 0.26454750 1.0
Ti Ti10 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti11 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti12 1 0.07475250 0.21604950 0.73545250 1.0
Ti Ti13 1 0.92524750 0.78395050 0.73545250 1.0
Ti Ti14 1 0.07475250 0.78395050 0.26454750 1.0
Ti Ti15 1 0.92524750 0.21604950 0.26454750 1.0
Ti Ti16 1 0.28395050 0.57475250 0.23545250 1.0
Ti Ti17 1 0.71604950 0.42524750 0.23545250 1.0
Ti Ti18 1 0.71604950 0.57475250 0.76454750 1.0
Ti Ti19 1 0.28395050 0.42524750 0.76454750 1.0
Cr Cr20 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr21 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb22 1 0.66347050 0.16347050 0.25000000 1.0
Sb Sb23 1 0.33652950 0.83652950 0.25000000 1.0
Sb Sb24 1 0.66347050 0.83652950 0.75000000 1.0
Sb Sb25 1 0.33652950 0.16347050 0.75000000 1.0
Sb Sb26 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb27 1 0.16347050 0.66347050 0.75000000 1.0
Sb Sb28 1 0.83652950 0.33652950 0.75000000 1.0
Sb Sb29 1 0.16347050 0.33652950 0.25000000 1.0
Sb Sb30 1 0.83652950 0.66347050 0.25000000 1.0
Sb Sb31 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.7157674596227728,
3.7191596387739136,
5.256689454240235
],
[
6.192945766588762,
3.7191596387739136,
6.131605730594932
],
[
0.960644792604269,
2.1630781225494635,
1.4539305463818408
],
[
4.137863779714253,
5.275241154998364,
8.235445213697567
],
[
6.841235714820567,
6.387307078588152,
8.01086921859491
],
[
2.9233255513520024,
1.0510121989596755,
3.326512838286623
],
[
3.0674775102055105,
6.387307078588152,
3.377425965821564
],
[
2.031031062113011,
1.0510121989596755,
6.311949794257844
],
[
3.9937068660100397,
2.1630781225494635,
8.184530336155564
],
[
5.770854400162531,
5.275241154998365,
3.152851720725971
],
[
2.4771783069659885,
1.3674787266796638e-16,
8.763546356354697
],
[
4.9543541353872165,
6.151051181694679,
5.694146717310499
],
[
4.954359090824319,
1.2872680958531493,
5.694148467524669
],
[
3.287066981819238,
3.7191596387739136,
2.526167725099091
],
[
1.6672896304603182,
3.719159638773914,
7.112294907026683
],
[
0,
0,
0
]
] |
[
[
4.954356613931978,
0,
1.7498325527093925
],
[
2.477178305313568,
7.438319277547828,
0.874916275771078
],
[
0,
0,
7.88863008
]
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
24,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.501963
| 0
| 0
| 97
| 97
|
[
"Cr",
"Sb",
"Ti"
] |
mp-1567
|
mp-1567
|
ThNi5
|
# generated using pymatgen
data_ThNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92299188
_cell_length_b 4.92299188
_cell_length_c 4.00071400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999843
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThNi5
_chemical_formula_sum 'Th1 Ni5'
_cell_volume 83.97043133
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.66666700 0.33333300 0.00000000 1
Ni Ni2 1 0.33333300 0.66666700 0.00000000 1
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1
Ni Ni4 1 0.50000000 0.00000000 0.50000000 1
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_ThNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92299188
_cell_length_b 4.92299188
_cell_length_c 4.00071400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThNi5
_chemical_formula_sum 'Th1 Ni5'
_cell_volume 83.97042989
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni2 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
5.440952665088716e-16,
1.4211453660512026,
2.4614959010582456
],
[
4.000714000000001,
2.8422907321024056,
-7.788350906651184e-8
],
[
2.000357000000001,
2.131718049076804,
-1.2307480284126318
],
[
2.000357000000001,
2.131718049076804,
1.230747911587368
],
[
2.000357,
1.5340523661173698e-16,
2.4614959399999994
]
] |
[
[
4.000714,
0,
2.449730797202002e-16
],
[
1.632285799526615e-15,
4.263436098153608,
-2.461496056825264
],
[
0,
0,
4.92299188
]
] |
[
90,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.408373
| 0
| 0
| 191
| 191
|
[
"Th",
"Ni"
] |
mp-1078142
|
mp-1078142
|
DyIn5Co
|
# generated using pymatgen
data_DyIn5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56709000
_cell_length_b 4.56709000
_cell_length_c 7.47355700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyIn5Co
_chemical_formula_sum 'Dy1 In5 Co1'
_cell_volume 155.88577669
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
In In1 1 0.50000000 0.50000000 0.00000000 1
In In2 1 0.50000000 0.00000000 0.69459100 1
In In3 1 0.00000000 0.50000000 0.69459100 1
In In4 1 0.50000000 0.00000000 0.30540900 1
In In5 1 0.00000000 0.50000000 0.30540900 1
Co Co6 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_DyIn5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56709000
_cell_length_b 4.56709000
_cell_length_c 7.47355700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyIn5Co
_chemical_formula_sum 'Dy1 In5 Co1'
_cell_volume 155.88577669
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
In In1 1 0.50000000 0.50000000 0.00000000 1.0
In In2 1 0.50000000 0.00000000 0.69459100 1.0
In In3 1 0.00000000 0.50000000 0.69459100 1.0
In In4 1 0.50000000 0.00000000 0.30540900 1.0
In In5 1 0.00000000 0.50000000 0.30540900 1.0
Co Co6 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.283545,
2.283545,
2.796536074958943e-16
],
[
2.283545,
0,
5.191065430187
],
[
-1.3982680374794714e-16,
2.283545,
5.191065430187
],
[
2.283545,
0,
2.2824915698129997
],
[
-1.3982680374794714e-16,
2.283545,
2.2824915698129997
],
[
0,
0,
3.7367785
]
] |
[
[
4.56709,
0,
2.796536074958943e-16
],
[
-2.796536074958943e-16,
4.56709,
2.796536074958943e-16
],
[
0,
0,
7.473557
]
] |
[
66,
49,
49,
49,
49,
49,
27
] |
[
1,
1,
1
] | -0.231043
| 0
| 0.006152
| 123
| 123
|
[
"Co",
"Dy",
"In"
] |
mp-863711
|
mp-863711
|
ErGaRh2
|
# generated using pymatgen
data_ErGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54912905
_cell_length_b 4.54912905
_cell_length_c 4.54912905
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGaRh2
_chemical_formula_sum 'Er1 Ga1 Rh2'
_cell_volume 66.56865367
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.50000000 1
Ga Ga1 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_ErGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43344000
_cell_length_b 6.43344000
_cell_length_c 6.43344000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGaRh2
_chemical_formula_sum 'Er4 Ga4 Rh8'
_cell_volume 266.27461462
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.50000000 0.00000000 1.0
Er Er1 1 0.00000000 0.00000000 0.50000000 1.0
Er Er2 1 0.50000000 0.50000000 0.50000000 1.0
Er Er3 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.50000000 0.00000000 1.0
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
|
[
[
2.626440881595847,
1.857174157761996,
4.549129050000001
],
[
0,
0,
0
],
[
3.9396613223937704,
2.7857612366429954,
6.823693575000001
],
[
1.3132204407979249,
0.9285870788809979,
2.2745645250000015
]
] |
[
[
3.93966132239377,
0,
2.2745645250000006
],
[
1.3132204407979235,
3.7143483155239947,
2.2745645250000006
],
[
0,
0,
4.54912905
]
] |
[
68,
31,
45,
45
] |
[
1,
1,
1
] | -0.860268
| 0
| 0
| 225
| 225
|
[
"Er",
"Ga",
"Rh"
] |
mp-760408
|
mp-760408
|
LiZnO2
|
# generated using pymatgen
data_LiZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21076640
_cell_length_b 5.21076640
_cell_length_c 5.21076640
_cell_angle_alpha 132.57365144
_cell_angle_beta 132.57365144
_cell_angle_gamma 69.32450188
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZnO2
_chemical_formula_sum 'Li2 Zn2 O4'
_cell_volume 75.28436568
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Zn Zn2 1 0.50000000 0.50000000 0.00000000 1
Zn Zn3 1 0.25000000 0.75000000 0.50000000 1
O O4 1 0.48253200 0.98253200 0.50000000 1
O O5 1 0.26746800 0.26746800 0.00000000 1
O O6 1 0.73253200 0.73253200 0.00000000 1
O O7 1 0.01746800 0.51746800 0.50000000 1
|
# generated using pymatgen
data_LiZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19110600
_cell_length_b 4.19110600
_cell_length_c 8.57190801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZnO2
_chemical_formula_sum 'Li4 Zn4 O8'
_cell_volume 150.56873166
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.50000000 0.00000000 0.75000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.00000000 0.50000000 0.25000000 1.0
Zn Zn4 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.75000000 1.0
Zn Zn6 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn7 1 0.50000000 0.00000000 0.25000000 1.0
O O8 1 0.00000000 0.50000000 0.51746800 1.0
O O9 1 0.00000000 0.00000000 0.73253200 1.0
O O10 1 0.50000000 0.50000000 0.76746800 1.0
O O11 1 0.00000000 0.50000000 0.98253200 1.0
O O12 1 0.50000000 0.00000000 0.01746800 1.0
O O13 1 0.50000000 0.50000000 0.23253200 1.0
O O14 1 0.00000000 0.00000000 0.26746800 1.0
O O15 1 0.50000000 0.00000000 0.48253200 1.0
|
[
[
0,
0,
0
],
[
2.692853699285627,
0.9412888880138982,
0.9198950991497715
],
[
1.5484558575032494,
1.8825777760277964,
3.52527829913487
],
[
0.40405801572087163,
2.823866664041695,
0.9198950991199685
],
[
1.124189090634763,
3.6993858148722865,
2.5593751260288276
],
[
0.8283247825893579,
1.0070586251972053,
1.8857982722260112
],
[
2.2685869324171404,
2.7580969268583875,
-0.04600807395627041
],
[
-0.31607305919301953,
1.948347513211104,
-0.7195849277888904
]
] |
[
[
3.837251541068005,
0,
-1.6854881008353264
],
[
-0.7403398260615061,
3.7651555520555937,
-1.6854881008949327
],
[
0,
0,
5.2107664
]
] |
[
3,
3,
30,
30,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.640748
| 0
| 0.079786
| 141
| 141
|
[
"Li",
"Zn",
"O"
] |
mp-8881
|
mp-8881
|
AlAs
|
# generated using pymatgen
data_AlAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04552935
_cell_length_b 4.04552935
_cell_length_c 6.64924100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998935
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAs
_chemical_formula_sum 'Al2 As2'
_cell_volume 94.24394665
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00076000 1
Al Al1 1 0.66666700 0.33333300 0.50076000 1
As As2 1 0.33333300 0.66666700 0.37524000 1
As As3 1 0.66666700 0.33333300 0.87524000 1
|
# generated using pymatgen
data_AlAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04552935
_cell_length_b 4.04552935
_cell_length_c 6.64924100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAs
_chemical_formula_sum 'Al2 As2'
_cell_volume 94.24393659
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00076000 1.0
Al Al1 1 0.66666667 0.33333333 0.50076000 1.0
As As2 1 0.33333333 0.66666667 0.37524000 1.0
As As3 1 0.66666667 0.33333333 0.87524000 1.0
|
[
[
2.0227650006139153,
1.1678436669540821,
6.644187576840001
],
[
1.629169577044802e-15,
2.3356873339081643,
3.3195670768400007
],
[
2.0227650006139153,
1.1678436669540821,
4.154179807160001
],
[
1.629169577044802e-15,
2.3356873339081643,
0.8295593071600004
]
] |
[
[
4.045530001227829,
0,
1.146005379177907e-15
],
[
-2.022765000613913,
3.503531000862247,
2.4771722846670863e-16
],
[
0,
0,
6.649241
]
] |
[
13,
13,
33,
33
] |
[
1,
1,
1
] | -0.47822
| 1.6862
| 0.006922
| 186
| 186
|
[
"Al",
"As"
] |
mp-1019319
|
mp-1019319
|
TcN
|
# generated using pymatgen
data_TcN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05443600
_cell_length_b 4.05443600
_cell_length_c 4.05443600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcN
_chemical_formula_sum 'Tc3 N3'
_cell_volume 66.64864865
_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
Tc Tc0 1 0.50000000 0.50000000 0.00000000 1
Tc Tc1 1 0.50000000 0.00000000 0.50000000 1
Tc Tc2 1 0.00000000 0.50000000 0.50000000 1
N N3 1 0.00000000 0.00000000 0.50000000 1
N N4 1 0.00000000 0.50000000 0.00000000 1
N N5 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TcN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05443600
_cell_length_b 4.05443600
_cell_length_c 4.05443600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcN
_chemical_formula_sum 'Tc3 N3'
_cell_volume 66.64864865
_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
Tc Tc0 1 0.50000000 0.50000000 0.00000000 1.0
Tc Tc1 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc2 1 0.00000000 0.50000000 0.50000000 1.0
N N3 1 0.00000000 0.00000000 0.50000000 1.0
N N4 1 0.00000000 0.50000000 0.00000000 1.0
N N5 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
2.027218,
2.027218,
2.482626034873899e-16
],
[
2.027218,
0,
2.027218
],
[
-1.2413130174369496e-16,
2.027218,
2.027218
],
[
0,
0,
2.027218
],
[
-1.2413130174369496e-16,
2.027218,
1.2413130174369496e-16
],
[
2.027218,
0,
1.2413130174369496e-16
]
] |
[
[
4.054436,
0,
2.482626034873899e-16
],
[
-2.482626034873899e-16,
4.054436,
2.482626034873899e-16
],
[
0,
0,
4.054436
]
] |
[
43,
43,
43,
7,
7,
7
] |
[
1,
1,
1
] | -0.172805
| 0
| 0
| 221
| 221
|
[
"Tc",
"N"
] |
mp-867920
|
mp-867920
|
K2Rh2O5
|
# generated using pymatgen
data_K2Rh2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89093500
_cell_length_b 3.89093500
_cell_length_c 8.72043000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Rh2O5
_chemical_formula_sum 'K2 Rh2 O5'
_cell_volume 132.02186145
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
K K1 1 0.00000000 0.00000000 0.50000000 1
Rh Rh2 1 0.50000000 0.50000000 0.27040800 1
Rh Rh3 1 0.50000000 0.50000000 0.72959200 1
O O4 1 0.50000000 0.00000000 0.22844900 1
O O5 1 0.50000000 0.00000000 0.77155100 1
O O6 1 0.50000000 0.50000000 0.50000000 1
O O7 1 0.00000000 0.50000000 0.22844900 1
O O8 1 0.00000000 0.50000000 0.77155100 1
|
# generated using pymatgen
data_K2Rh2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89093500
_cell_length_b 3.89093500
_cell_length_c 8.72043000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Rh2O5
_chemical_formula_sum 'K2 Rh2 O5'
_cell_volume 132.02186145
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh2 1 0.50000000 0.50000000 0.27040800 1.0
Rh Rh3 1 0.50000000 0.50000000 0.72959200 1.0
O O4 1 0.50000000 0.00000000 0.22844900 1.0
O O5 1 0.50000000 0.00000000 0.77155100 1.0
O O6 1 0.50000000 0.50000000 0.50000000 1.0
O O7 1 0.00000000 0.50000000 0.22844900 1.0
O O8 1 0.00000000 0.50000000 0.77155100 1.0
|
[
[
0,
0,
0
],
[
0,
0,
4.360215
],
[
1.9454674999999997,
1.9454675,
2.35807403544
],
[
1.9454674999999997,
1.9454675,
6.362355964560001
],
[
1.9454675,
0,
1.9921735130700002
],
[
1.9454675,
0,
6.72825648693
],
[
1.9454674999999997,
1.9454675,
4.360215
],
[
-1.1912552733601016e-16,
1.9454675,
1.9921735130700002
],
[
-1.1912552733601016e-16,
1.9454675,
6.72825648693
]
] |
[
[
3.890935,
0,
2.382510546720203e-16
],
[
-2.382510546720203e-16,
3.890935,
2.382510546720203e-16
],
[
0,
0,
8.72043
]
] |
[
19,
19,
45,
45,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.234062
| 0
| 0
| 123
| 123
|
[
"K",
"Rh",
"O"
] |
mp-568509
|
mp-568509
|
Er(CoB)2
|
# generated using pymatgen
data_Er(CoB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24589352
_cell_length_b 5.24589352
_cell_length_c 5.24589352
_cell_angle_alpha 140.57312698
_cell_angle_beta 140.57312698
_cell_angle_gamma 56.98411231
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(CoB)2
_chemical_formula_sum 'Er1 Co2 B2'
_cell_volume 57.74622117
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
B B3 1 0.35328400 0.35328400 0.00000000 1
B B4 1 0.64671600 0.64671600 0.00000000 1
|
# generated using pymatgen
data_Er(CoB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53904800
_cell_length_b 3.53904800
_cell_length_c 9.22105600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(CoB)2
_chemical_formula_sum 'Er2 Co4 B4'
_cell_volume 115.49244242
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.75000000 1.0
Co Co3 1 0.00000000 0.50000000 0.75000000 1.0
Co Co4 1 0.00000000 0.50000000 0.25000000 1.0
Co Co5 1 0.50000000 0.00000000 0.25000000 1.0
B B6 1 0.00000000 0.00000000 0.64671600 1.0
B B7 1 0.50000000 0.50000000 0.85328400 1.0
B B8 1 0.50000000 0.50000000 0.14671600 1.0
B B9 1 0.00000000 0.00000000 0.35328400 1.0
|
[
[
0,
0,
0
],
[
2.391784653025828,
0.8260139796652286,
1.4291691222687257
],
[
0.512094785084306,
2.478041938995686,
1.4291691219670681
],
[
1.0258941434133004,
1.1672700911682024,
2.8630954145962777
],
[
1.8779852946968332,
2.136785827492712,
-0.004757170360485057
]
] |
[
[
3.3316295869965886,
0,
-1.1937776375804452
],
[
-0.4277501488864549,
3.3040559186609144,
-1.1937776381837617
],
[
0,
0,
5.24589352
]
] |
[
68,
27,
27,
5,
5
] |
[
1,
1,
1
] | -0.579764
| 0
| 0
| 139
| 139
|
[
"Er",
"Co",
"B"
] |
mp-639910
|
mp-639910
|
Y(Sn3Ru2)2
|
# generated using pymatgen
data_Y(Sn3Ru2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95908302
_cell_length_b 6.95908302
_cell_length_c 6.95908302
_cell_angle_alpha 120.41745793
_cell_angle_beta 120.41745793
_cell_angle_gamma 89.27844978
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(Sn3Ru2)2
_chemical_formula_sum 'Y1 Sn6 Ru4'
_cell_volume 236.78527748
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.88299600 0.53061700 0.00000000 1
Sn Sn2 1 0.53061700 0.88299600 0.00000000 1
Sn Sn3 1 0.11700400 0.11700400 0.64762100 1
Sn Sn4 1 0.00000000 0.50000000 0.50000000 1
Sn Sn5 1 0.46938300 0.46938300 0.35237900 1
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1
Ru Ru7 1 0.24969900 0.59575000 0.00000000 1
Ru Ru8 1 0.40425000 0.40425000 0.65394900 1
Ru Ru9 1 0.59575000 0.24969900 0.00000000 1
Ru Ru10 1 0.75030100 0.75030100 0.34605100 1
|
# generated using pymatgen
data_Y(Sn3Ru2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91512600
_cell_length_b 6.91512600
_cell_length_c 9.90340400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(Sn3Ru2)2
_chemical_formula_sum 'Y2 Sn12 Ru8'
_cell_volume 473.57055470
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn2 1 0.32381050 0.67618950 0.20680650 1.0
Sn Sn3 1 0.67618950 0.32381050 0.20680650 1.0
Sn Sn4 1 0.82381050 0.82381050 0.29319350 1.0
Sn Sn5 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn6 1 0.17618950 0.17618950 0.29319350 1.0
Sn Sn7 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn8 1 0.82381050 0.17618950 0.70680650 1.0
Sn Sn9 1 0.17618950 0.82381050 0.70680650 1.0
Sn Sn10 1 0.32381050 0.32381050 0.79319350 1.0
Sn Sn11 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn12 1 0.67618950 0.67618950 0.79319350 1.0
Sn Sn13 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru14 1 0.17302550 0.82697450 0.42272450 1.0
Ru Ru15 1 0.32697450 0.32697450 0.07727550 1.0
Ru Ru16 1 0.82697450 0.17302550 0.42272450 1.0
Ru Ru17 1 0.67302550 0.67302550 0.07727550 1.0
Ru Ru18 1 0.67302550 0.32697450 0.92272450 1.0
Ru Ru19 1 0.82697450 0.82697450 0.57727550 1.0
Ru Ru20 1 0.32697450 0.67302550 0.92272450 1.0
Ru Ru21 1 0.17302550 0.17302550 0.57727550 1.0
|
[
[
0,
0,
0
],
[
3.562243125263202,
5.006348453511373,
-3.189092685192043
],
[
2.1406515549309226,
3.0084548484442104,
-0.7677391924250508
],
[
-0.2210906142900731,
2.661274633355676,
2.0660523268073754
],
[
5.017749823288236,
2.8348647408999432,
1.8054980458203103
],
[
2.5867333346350274,
0.6633810282885138,
2.0660523266424895
],
[
1.0336532271160732,
5.6697294817998865,
1.8054980460542698
],
[
1.0073528601886037,
1.4157257818759497,
4.167756427591334
],
[
0.9501838698804755,
4.254003699923936,
-2.8911845503544025
],
[
2.4034155781855784,
3.3777413387822826,
1.7898854491121672
],
[
3.7075850922844205,
2.2919881430176043,
-2.8911845505163267
]
] |
[
[
6.001230946306932,
0,
-3.4357233162757668
],
[
-1.9669622460373923,
5.6697294817998865,
-3.4357233158078477
],
[
0,
0,
6.9590830200000005
]
] |
[
39,
50,
50,
50,
50,
50,
50,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.324054
| 0
| 0
| 121
| 121
|
[
"Y",
"Sn",
"Ru"
] |
mp-1226683
|
mp-1226683
|
CeAlNi4
|
# generated using pymatgen
data_CeAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11461790
_cell_length_b 5.11461790
_cell_length_c 3.89971200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999867
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAlNi4
_chemical_formula_sum 'Ce1 Al1 Ni4'
_cell_volume 88.34654303
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 0.33333300 0.66666700 0.00000000 1
Ni Ni3 1 0.66239100 0.83119600 0.50000000 1
Ni Ni4 1 0.16880400 0.83119600 0.50000000 1
Ni Ni5 1 0.16880400 0.33760900 0.50000000 1
|
# generated using pymatgen
data_CeAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11461790
_cell_length_b 5.11461790
_cell_length_c 3.89971200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAlNi4
_chemical_formula_sum 'Ce1 Al1 Ni4'
_cell_volume 88.34654194
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Al Al1 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni2 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni3 1 0.66239100 0.83119550 0.50000000 1.0
Ni Ni4 1 0.16880450 0.83119550 0.50000000 1.0
Ni Ni5 1 0.16880450 0.33760900 0.50000000 1.0
|
[
[
3.8997120000000005,
1.4764630304710398,
2.5573089157270434
],
[
0,
0,
0
],
[
1.1305480287168503e-15,
2.95292606094208,
-6.85459134844231e-8
],
[
1.9498560000000007,
1.4954016217628923,
0.0000025225963746349486
],
[
1.9498560000000014,
3.6816904952262197,
1.2622569245499666
],
[
1.9498560000000014,
3.68169049522622,
-1.2622519808573338
]
] |
[
[
3.899712,
0,
2.3878849091982617e-16
],
[
1.6958220430752753e-15,
4.42938909141312,
-2.55730905281887
],
[
0,
0,
5.1146179
]
] |
[
58,
13,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.43234
| 0
| 0.06798
| 187
| 187
|
[
"Al",
"Ce",
"Ni"
] |
mp-1179962
|
mp-1179962
|
Pu
|
# generated using pymatgen
data_Pu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89740059
_cell_length_b 3.60405098
_cell_length_c 6.35451750
_cell_angle_alpha 90.22115719
_cell_angle_beta 106.22914109
_cell_angle_gamma 89.97212112
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu
_chemical_formula_sum Pu8
_cell_volume 151.66852944
_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
Pu Pu0 1 0.67170200 0.38346200 0.07385700 1
Pu Pu1 1 0.14009200 0.12698400 0.44228500 1
Pu Pu2 1 0.35945400 0.62772800 0.55758200 1
Pu Pu3 1 0.82826100 0.88264800 0.92576100 1
Pu Pu4 1 0.32811900 0.61584700 0.92615000 1
Pu Pu5 1 0.85988100 0.87369400 0.55761200 1
Pu Pu6 1 0.64063200 0.37289200 0.44242100 1
Pu Pu7 1 0.17185800 0.11674500 0.07433200 1
|
# generated using pymatgen
data_Pu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35451750
_cell_length_b 3.60405098
_cell_length_c 6.89740059
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.22914109
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu
_chemical_formula_sum Pu8
_cell_volume 151.66968840
_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
Pu Pu0 1 0.42595200 0.38346200 0.82827950 1.0
Pu Pu1 1 0.05752400 0.12698400 0.35988950 1.0
Pu Pu2 1 0.94247600 0.62698400 0.14011050 1.0
Pu Pu3 1 0.57404800 0.88346200 0.67172050 1.0
Pu Pu4 1 0.57404800 0.61653800 0.17172050 1.0
Pu Pu5 1 0.94247600 0.87301600 0.64011050 1.0
Pu Pu6 1 0.05752400 0.37301600 0.85988950 1.0
Pu Pu7 1 0.42595200 0.11653800 0.32827950 1.0
|
[
[
2.2237818526234534,
0.4506203657322377,
2.396650888194406
],
[
3.1568599134193236,
2.6984934191462258,
6.718140172538955
],
[
1.3548815809137467,
3.4019497781620243,
5.408996998046418
],
[
0.4448495045545015,
5.648303619164632,
2.8288704484811658
],
[
1.4064230014336148,
5.650677007228998,
6.279708898046243
],
[
0.4684083924192277,
3.4021328158019495,
1.9569734527622273
],
[
2.2705982682129284,
2.699323189780554,
3.265525574170077
],
[
3.1850546443373915,
0.45351846169772264,
5.845586497401651
]
] |
[
[
3.6040505533553526,
0,
0.0017536527415168521
],
[
0.023663736123193956,
6.101254664178586,
1.7759572653186222
],
[
0,
0,
6.897400589999999
]
] |
[
94,
94,
94,
94,
94,
94,
94,
94
] |
[
1,
1,
1
] | 0.000139
| 0
| 0.000139
| 14
| 14
|
[
"Pu"
] |
mp-1111570
|
mp-1111570
|
K2TlRuF6
|
# generated using pymatgen
data_K2TlRuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54007163
_cell_length_b 6.54007163
_cell_length_c 6.54007163
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TlRuF6
_chemical_formula_sum 'K2 Tl1 Ru1 F6'
_cell_volume 197.80283750
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.21901300 0.21901300 0.78098700 1
F F5 1 0.21901300 0.78098700 0.78098700 1
F F6 1 0.78098700 0.78098700 0.21901300 1
F F7 1 0.21901300 0.78098700 0.21901300 1
F F8 1 0.78098700 0.21901300 0.78098700 1
F F9 1 0.78098700 0.21901300 0.21901300 1
|
# generated using pymatgen
data_K2TlRuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.24905800
_cell_length_b 9.24905800
_cell_length_c 9.24905800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TlRuF6
_chemical_formula_sum 'K8 Tl4 Ru4 F24'
_cell_volume 791.21134949
_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
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.71901300 0.50000000 0.00000000 1.0
F F17 1 0.00000000 0.78098700 0.00000000 1.0
F F18 1 0.78098700 0.00000000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.71901300 1.0
F F20 1 0.00000000 0.50000000 0.28098700 1.0
F F21 1 0.00000000 0.21901300 0.00000000 1.0
F F22 1 0.71901300 0.00000000 0.50000000 1.0
F F23 1 0.00000000 0.28098700 0.50000000 1.0
F F24 1 0.78098700 0.50000000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.21901300 1.0
F F26 1 0.00000000 0.00000000 0.78098700 1.0
F F27 1 0.00000000 0.71901300 0.50000000 1.0
F F28 1 0.21901300 0.50000000 0.50000000 1.0
F F29 1 0.50000000 0.78098700 0.50000000 1.0
F F30 1 0.28098700 0.00000000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.21901300 1.0
F F32 1 0.50000000 0.50000000 0.78098700 1.0
F F33 1 0.50000000 0.21901300 0.50000000 1.0
F F34 1 0.21901300 0.00000000 0.00000000 1.0
F F35 1 0.50000000 0.28098700 0.00000000 1.0
F F36 1 0.28098700 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.71901300 1.0
F F38 1 0.50000000 0.00000000 0.28098700 1.0
F F39 1 0.50000000 0.71901300 0.00000000 1.0
|
[
[
5.663868174149902,
4.004959593688066,
9.810107445
],
[
1.8879560580499672,
1.3349865312293547,
3.2700358149999977
],
[
3.775912116099935,
2.669973062458711,
6.540071629999998
],
[
0,
0,
0
],
[
1.6539476805667894,
1.1695176206565394,
6.540071629999999
],
[
4.836894333866509,
1.1695176206565394,
8.377746737098809
],
[
5.89787655163308,
4.170428504260881,
6.540071629999998
],
[
2.7149298983333625,
4.170428504260881,
8.377746737098809
],
[
4.836894333866509,
1.1695176206565394,
4.702396522901189
],
[
2.7149298983333625,
4.170428504260881,
4.702396522901188
]
] |
[
[
5.663868174149903,
0,
3.2700358149999995
],
[
1.8879560580499664,
5.339946124917422,
3.270035814999999
],
[
0,
0,
6.54007163
]
] |
[
19,
19,
81,
44,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.354858
| 0
| 0.039426
| 225
| 225
|
[
"F",
"K",
"Ru",
"Tl"
] |
mp-9295
|
mp-9295
|
TaCu3Te4
|
# generated using pymatgen
data_TaCu3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98764500
_cell_length_b 5.98764500
_cell_length_c 5.98764500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCu3Te4
_chemical_formula_sum 'Ta1 Cu3 Te4'
_cell_volume 214.66840574
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.00000000 0.50000000 0.00000000 1
Cu Cu2 1 0.50000000 0.00000000 0.00000000 1
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1
Te Te4 1 0.25723900 0.74276100 0.74276100 1
Te Te5 1 0.25723900 0.25723900 0.25723900 1
Te Te6 1 0.74276100 0.25723900 0.74276100 1
Te Te7 1 0.74276100 0.74276100 0.25723900 1
|
# generated using pymatgen
data_TaCu3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98764500
_cell_length_b 5.98764500
_cell_length_c 5.98764500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCu3Te4
_chemical_formula_sum 'Ta1 Cu3 Te4'
_cell_volume 214.66840574
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
Te Te4 1 0.25723900 0.74276100 0.74276100 1.0
Te Te5 1 0.25723900 0.25723900 0.25723900 1.0
Te Te6 1 0.74276100 0.25723900 0.74276100 1.0
Te Te7 1 0.74276100 0.74276100 0.25723900 1.0
|
[
[
0,
0,
0
],
[
-1.8331875709201634e-16,
2.9938225,
1.8331875709201634e-16
],
[
2.9938225,
0,
1.8331875709201634e-16
],
[
0,
0,
2.9938225
],
[
1.5402558121549996,
4.447389187844999,
4.447389187845
],
[
1.5402558121549998,
1.5402558121549998,
1.540255812155
],
[
4.447389187844999,
1.5402558121549998,
4.447389187845
],
[
4.447389187844999,
4.447389187844999,
1.5402558121550005
]
] |
[
[
5.987645,
0,
3.666375141840327e-16
],
[
-3.666375141840327e-16,
5.987645,
3.666375141840327e-16
],
[
0,
0,
5.987645
]
] |
[
73,
29,
29,
29,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.475657
| 1.58
| 0
| 215
| 215
|
[
"Ta",
"Cu",
"Te"
] |
mp-510321
|
mp-510321
|
Zr5AlSn3
|
# generated using pymatgen
data_Zr5AlSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74469027
_cell_length_b 8.74469027
_cell_length_c 5.91735800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000204
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5AlSn3
_chemical_formula_sum 'Zr10 Al2 Sn6'
_cell_volume 391.87479508
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.33333300 0.66666700 0.00000000 1
Zr Zr1 1 0.66666700 0.33333300 0.50000000 1
Zr Zr2 1 0.66666700 0.33333300 0.00000000 1
Zr Zr3 1 0.33333300 0.66666700 0.50000000 1
Zr Zr4 1 0.26971600 0.00000000 0.25000000 1
Zr Zr5 1 0.26971600 0.26971600 0.75000000 1
Zr Zr6 1 0.00000000 0.73028400 0.75000000 1
Zr Zr7 1 0.00000000 0.26971600 0.25000000 1
Zr Zr8 1 0.73028400 0.73028400 0.25000000 1
Zr Zr9 1 0.73028400 0.00000000 0.75000000 1
Al Al10 1 0.00000000 0.00000000 0.00000000 1
Al Al11 1 0.00000000 0.00000000 0.50000000 1
Sn Sn12 1 0.61377900 0.00000000 0.25000000 1
Sn Sn13 1 0.61377900 0.61377900 0.75000000 1
Sn Sn14 1 0.00000000 0.38622100 0.75000000 1
Sn Sn15 1 0.00000000 0.61377900 0.25000000 1
Sn Sn16 1 0.38622100 0.38622100 0.25000000 1
Sn Sn17 1 0.38622100 0.00000000 0.75000000 1
|
# generated using pymatgen
data_Zr5AlSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74469027
_cell_length_b 8.74469027
_cell_length_c 5.91735800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5AlSn3
_chemical_formula_sum 'Zr10 Al2 Sn6'
_cell_volume 391.87480315
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.33333333 0.66666667 0.00000000 1.0
Zr Zr1 1 0.66666667 0.33333333 0.50000000 1.0
Zr Zr2 1 0.66666667 0.33333333 0.00000000 1.0
Zr Zr3 1 0.33333333 0.66666667 0.50000000 1.0
Zr Zr4 1 0.26971600 0.00000000 0.25000000 1.0
Zr Zr5 1 0.26971600 0.26971600 0.75000000 1.0
Zr Zr6 1 0.00000000 0.73028400 0.75000000 1.0
Zr Zr7 1 0.00000000 0.26971600 0.25000000 1.0
Zr Zr8 1 0.73028400 0.73028400 0.25000000 1.0
Zr Zr9 1 0.73028400 0.00000000 0.75000000 1.0
Al Al10 1 0.00000000 0.00000000 0.00000000 1.0
Al Al11 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn12 1 0.61377900 0.00000000 0.25000000 1.0
Sn Sn13 1 0.61377900 0.61377900 0.75000000 1.0
Sn Sn14 1 0.00000000 0.38622100 0.75000000 1.0
Sn Sn15 1 0.00000000 0.61377900 0.25000000 1.0
Sn Sn16 1 0.38622100 0.38622100 0.25000000 1.0
Sn Sn17 1 0.38622100 0.00000000 0.75000000 1.0
|
[
[
1.9329483070017202e-15,
5.048749177580323,
1.7975928748284242e-7
],
[
2.958679000000001,
2.524374588790162,
4.372345224879646
],
[
9.664741535008603e-16,
2.524374588790162,
4.372345224879646
],
[
2.958679000000002,
5.048749177580323,
1.7975928792693163e-7
],
[
4.438018500000002,
5.530531116600103,
3.193053891481339
],
[
1.4793395000000022,
5.530531116600103,
-3.1930534976553417
],
[
1.4793395,
3.607619309806267e-16,
6.38610738913668
],
[
4.4380185,
1.0033590699670874e-16,
2.3585828808633202
],
[
4.438018500000001,
2.0425926497703806,
-1.1792913677057233
],
[
1.479339500000001,
2.0425926497703806,
1.179291513157596
],
[
0,
0,
0
],
[
2.958679,
0,
1.811668383527246e-16
],
[
4.438018500000001,
2.9248994341713748,
1.6886916145250552
],
[
1.4793395000000005,
2.924899434171375,
-1.6886914062446161
],
[
1.4793395,
1.0215849408526312e-16,
3.3773830207696696
],
[
4.4380185,
3.944839717150538e-16,
5.367307249230328
],
[
4.438018500000002,
4.64822433219911,
-2.6836534591164503
],
[
1.4793395000000018,
4.64822433219911,
2.6836537901138793
]
] |
[
[
5.917358,
0,
3.623336767054492e-16
],
[
2.8994224605025806e-15,
7.573123766370485,
-4.372344865361069
],
[
0,
0,
8.74469027
]
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
13,
13,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.601246
| 0
| 0
| 193
| 193
|
[
"Al",
"Sn",
"Zr"
] |
mp-1207033
|
mp-1207033
|
Yb2NiGe6
|
# generated using pymatgen
data_Yb2NiGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91841700
_cell_length_b 4.12521900
_cell_length_c 11.20856576
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.06676363
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2NiGe6
_chemical_formula_sum 'Yb2 Ni1 Ge6'
_cell_volume 178.38963981
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77890200 0.50000000 0.55780300 1
Yb Yb1 1 0.11090900 0.50000000 0.22181800 1
Ni Ni2 1 0.55635100 0.00000000 0.11270200 1
Ge Ge3 1 0.50020000 0.50000000 0.00040000 1
Ge Ge4 1 0.38783000 0.50000000 0.77566000 1
Ge Ge5 1 0.99723500 0.00000000 0.99447000 1
Ge Ge6 1 0.88403600 0.00000000 0.76807100 1
Ge Ge7 1 0.66155500 0.00000000 0.32310900 1
Ge Ge8 1 0.22998300 0.00000000 0.45996700 1
|
# generated using pymatgen
data_Yb2NiGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91841700
_cell_length_b 22.07201399
_cell_length_c 4.12521900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2NiGe6
_chemical_formula_sum 'Yb4 Ni2 Ge12'
_cell_volume 356.77927948
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.27890150 0.50000000 1.0
Yb Yb1 1 0.00000000 0.11090900 0.50000000 1.0
Yb Yb2 1 0.00000000 0.77890150 0.50000000 1.0
Yb Yb3 1 0.50000000 0.61090900 0.50000000 1.0
Ni Ni4 1 0.50000000 0.05635100 0.00000000 1.0
Ni Ni5 1 0.00000000 0.55635100 0.00000000 1.0
Ge Ge6 1 0.50000000 0.00020000 0.50000000 1.0
Ge Ge7 1 0.00000000 0.38783000 0.50000000 1.0
Ge Ge8 1 0.50000000 0.49723500 0.00000000 1.0
Ge Ge9 1 0.50000000 0.38403550 0.00000000 1.0
Ge Ge10 1 0.50000000 0.16155450 0.00000000 1.0
Ge Ge11 1 0.00000000 0.22998350 0.00000000 1.0
Ge Ge12 1 0.00000000 0.50020000 0.50000000 1.0
Ge Ge13 1 0.50000000 0.88783000 0.50000000 1.0
Ge Ge14 1 0.00000000 0.99723500 0.00000000 1.0
Ge Ge15 1 0.00000000 0.88403550 0.00000000 1.0
Ge Ge16 1 0.00000000 0.66155450 0.00000000 1.0
Ge Ge17 1 0.50000000 0.72998350 0.00000000 1.0
|
[
[
3.0050755426208946,
2.0626095,
5.7186844455236265
],
[
0.42789712101976973,
2.0626095,
2.410297619180898
],
[
2.146453319175811,
0,
0.8821707061922087
],
[
1.9298175976168648,
2.0626095,
-0.33811458728827143
],
[
1.496283804245799,
2.0626095,
8.428402795507377
],
[
3.8474243341852348,
0,
10.46355414247737
],
[
3.410692182580614,
0,
8.003478555063559
],
[
2.5523400255726214,
0,
3.168474861828697
],
[
0.8872955628802869,
0,
4.998049937181837
]
] |
[
[
3.85809195845035,
0,
-0.6849220583611987
],
[
-2.525968122065923e-16,
4.125219,
2.525968122065923e-16
],
[
0,
0,
11.20856576
]
] |
[
70,
70,
28,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.404702
| 0
| 0.044791
| 38
| 38
|
[
"Ge",
"Ni",
"Yb"
] |
mp-754812
|
mp-754812
|
Al2O3
|
# generated using pymatgen
data_Al2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37529722
_cell_length_b 5.37529722
_cell_length_c 7.26821141
_cell_angle_alpha 73.77835716
_cell_angle_beta 73.77835716
_cell_angle_gamma 34.62995831
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2O3
_chemical_formula_sum 'Al4 O6'
_cell_volume 114.11769176
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90662600 0.90662600 0.90644300 1
Al Al1 1 0.24991800 0.24991800 0.65666400 1
Al Al2 1 0.09337400 0.09337400 0.09355700 1
Al Al3 1 0.75008200 0.75008200 0.34333600 1
O O4 1 0.08983700 0.08983700 0.84373600 1
O O5 1 0.65485200 0.65485200 0.14690400 1
O O6 1 0.34514800 0.34514800 0.85309600 1
O O7 1 0.81759400 0.81759400 0.56882600 1
O O8 1 0.18240600 0.18240600 0.43117400 1
O O9 1 0.91016300 0.91016300 0.15626400 1
|
# generated using pymatgen
data_Al2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.26340999
_cell_length_b 3.19964000
_cell_length_c 7.26821141
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.01453045
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2O3
_chemical_formula_sum 'Al8 O12'
_cell_volume 228.23538326
_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 0.90662600 0.00000000 0.09355700 1.0
Al Al1 1 0.74991800 0.50000000 0.34333600 1.0
Al Al2 1 0.59337400 0.50000000 0.90644300 1.0
Al Al3 1 0.75008200 0.00000000 0.65666400 1.0
Al Al4 1 0.40662600 0.50000000 0.09355700 1.0
Al Al5 1 0.24991800 0.00000000 0.34333600 1.0
Al Al6 1 0.09337400 0.00000000 0.90644300 1.0
Al Al7 1 0.25008200 0.50000000 0.65666400 1.0
O O8 1 0.58983700 0.50000000 0.15626400 1.0
O O9 1 0.65485200 0.00000000 0.85309600 1.0
O O10 1 0.84514800 0.50000000 0.14690400 1.0
O O11 1 0.81759400 0.00000000 0.43117400 1.0
O O12 1 0.68240600 0.50000000 0.56882600 1.0
O O13 1 0.91016300 0.00000000 0.84373600 1.0
O O14 1 0.08983700 0.00000000 0.15626400 1.0
O O15 1 0.15485200 0.50000000 0.85309600 1.0
O O16 1 0.34514800 0.00000000 0.14690400 1.0
O O17 1 0.31759400 0.50000000 0.43117400 1.0
O O18 1 0.18240600 0.00000000 0.56882600 1.0
O O19 1 0.41016300 0.50000000 0.84373600 1.0
|
[
[
-5.725368755865224e-16,
0.916389847981431,
6.307796719583412
],
[
1.5998199988266075,
2.4543513822144476,
4.021721590293615
],
[
1.5998199988266073,
3.990703389865452,
-0.5411951556391577
],
[
-5.22886924244991e-16,
2.4527418556324343,
1.74487997365064
],
[
1.599819998826607,
4.02541616742998,
4.900642023652235
],
[
-8.244200046186351e-16,
3.3873468337127512,
0.031174058681742316
],
[
1.5998199988266077,
1.5197464041341306,
5.735427505262511
],
[
-7.180670315718032e-16,
1.7901664982853958,
3.586542332345372
],
[
1.5998199988266075,
3.1169267395614844,
2.1800592315988827
],
[
-1.725538143773774e-16,
0.8816770704169009,
0.8659595402920196
]
] |
[
[
3.1996399976532164,
0,
1.9592144407749282e-16
],
[
-1.5998199988266093,
4.907093237846881,
-1.5016098460557465
],
[
0,
0,
7.26821141
]
] |
[
13,
13,
13,
13,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.373716
| 4.3996
| 0.052835
| 12
| 12
|
[
"Al",
"O"
] |
mp-27420
|
mp-27420
|
NaBiF6
|
# generated using pymatgen
data_NaBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10212224
_cell_length_b 6.10212224
_cell_length_c 6.10212232
_cell_angle_alpha 53.63630056
_cell_angle_beta 53.63630056
_cell_angle_gamma 53.63629770
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaBiF6
_chemical_formula_sum 'Na1 Bi1 F6'
_cell_volume 136.75441734
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Bi Bi1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.37075200 0.76667400 0.09174200 1
F F3 1 0.76667400 0.09174200 0.37075200 1
F F4 1 0.90825800 0.62924800 0.23332600 1
F F5 1 0.23332600 0.90825800 0.62924800 1
F F6 1 0.62924800 0.23332600 0.90825800 1
F F7 1 0.09174200 0.37075200 0.76667400 1
|
# generated using pymatgen
data_NaBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50607016
_cell_length_b 5.50607016
_cell_length_c 15.62602438
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaBiF6
_chemical_formula_sum 'Na3 Bi3 F18'
_cell_volume 410.26324512
_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 0.33333333 0.66666667 0.16666667 1.0
Na Na1 1 1.00000000 0.00000000 0.50000000 1.0
Na Na2 1 0.66666667 0.33333333 0.83333333 1.0
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi4 1 0.66666667 0.33333333 0.33333333 1.0
Bi Bi5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.65131400 0.62769600 0.25694400 1.0
F F7 1 0.37230400 0.02361800 0.25694400 1.0
F F8 1 0.69028467 0.98464733 0.07638933 1.0
F F9 1 0.29436267 0.30971533 0.07638933 1.0
F F10 1 0.01535267 0.70563733 0.07638933 1.0
F F11 1 0.97638200 0.34868600 0.25694400 1.0
F F12 1 0.31798067 0.96102933 0.59027733 1.0
F F13 1 0.03897067 0.35695133 0.59027733 1.0
F F14 1 0.35695133 0.31798067 0.40972267 1.0
F F15 1 0.96102933 0.64304867 0.40972267 1.0
F F16 1 0.68201933 0.03897067 0.40972267 1.0
F F17 1 0.64304867 0.68201933 0.59027733 1.0
F F18 1 0.98464733 0.29436267 0.92361067 1.0
F F19 1 0.70563733 0.69028467 0.92361067 1.0
F F20 1 0.02361800 0.65131400 0.74305600 1.0
F F21 1 0.62769600 0.97638200 0.74305600 1.0
F F22 1 0.34868600 0.37230400 0.74305600 1.0
F F23 1 0.30971533 0.01535267 0.92361067 1.0
|
[
[
3.3714385088146974,
2.2803853875799964,
5.535181410227786
],
[
0,
0,
0
],
[
4.445437871071672,
1.6909148864321175,
7.529214111905828
],
[
1.853071480503699,
3.4966243732750124,
6.836119720889774
],
[
4.753257711199278,
4.142356542705265,
5.217760957276481
],
[
4.889805537125697,
1.0641464018849804,
4.234243099565798
],
[
2.2974391465577235,
2.8698558887278756,
3.5411487085497413
],
[
1.9896193064301178,
0.41841423245472814,
5.852601863179089
]
] |
[
[
4.913853564670663,
0,
2.484120250227785
],
[
1.8290234529587324,
4.560770775159994,
2.484120250227785
],
[
0,
0,
6.10212232
]
] |
[
11,
83,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.483815
| 2.7358
| 0
| 148
| 148
|
[
"Bi",
"F",
"Na"
] |
mp-1206595
|
mp-1206595
|
LiTiSe2
|
# generated using pymatgen
data_LiTiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66105197
_cell_length_b 3.66105197
_cell_length_c 6.49781300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999943
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiSe2
_chemical_formula_sum 'Li1 Ti1 Se2'
_cell_volume 75.42401206
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
Se Se2 1 0.33333300 0.66666700 0.23689500 1
Se Se3 1 0.66666700 0.33333300 0.76310500 1
|
# generated using pymatgen
data_LiTiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66105197
_cell_length_b 3.66105197
_cell_length_c 6.49781300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiSe2
_chemical_formula_sum 'Li1 Ti1 Se2'
_cell_volume 75.42401169
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1.0
Se Se2 1 0.33333333 0.66666667 0.23689500 1.0
Se Se3 1 0.66666667 0.33333333 0.76310500 1.0
|
[
[
0,
0,
3.2489065
],
[
0,
0,
0
],
[
1.8305260007709827,
1.0568546671632277,
4.958513589365001
],
[
3.6380254367440676e-16,
2.1137093343264555,
1.5392994106350002
]
] |
[
[
3.6610520015419645,
0,
1.0370916260523996e-15
],
[
-1.830526000770982,
3.1705640014896836,
2.241747788286306e-16
],
[
0,
0,
6.497813
]
] |
[
3,
22,
34,
34
] |
[
1,
1,
1
] | -1.460511
| 0
| 0
| 164
| 164
|
[
"Li",
"Se",
"Ti"
] |
mp-1228975
|
mp-1228975
|
Al2Cr3CuS8
|
# generated using pymatgen
data_Al2Cr3CuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05026809
_cell_length_b 7.05026809
_cell_length_c 7.05026754
_cell_angle_alpha 60.04553974
_cell_angle_beta 60.04553974
_cell_angle_gamma 60.04553538
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2Cr3CuS8
_chemical_formula_sum 'Al2 Cr3 Cu1 S8'
_cell_volume 248.05609191
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00495500 0.00495500 0.00495500 1
Al Al1 1 0.62514600 0.62514600 0.62514600 1
Cr Cr2 1 0.48862600 0.00358800 0.00358800 1
Cr Cr3 1 0.00358800 0.00358800 0.48862600 1
Cr Cr4 1 0.00358800 0.48862600 0.00358800 1
Cu Cu5 1 0.37491400 0.37491400 0.37491400 1
S S6 1 0.22527000 0.75808900 0.75808900 1
S S7 1 0.75808900 0.75808900 0.22527000 1
S S8 1 0.75808900 0.22527000 0.75808900 1
S S9 1 0.75787500 0.75787500 0.75787500 1
S S10 1 0.77403300 0.24224500 0.24224500 1
S S11 1 0.24224500 0.24224500 0.77403300 1
S S12 1 0.24224500 0.77403300 0.24224500 1
S S13 1 0.24133700 0.24133700 0.24133700 1
|
# generated using pymatgen
data_Al2Cr3CuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05512009
_cell_length_b 7.05512009
_cell_length_c 17.26361312
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2Cr3CuS8
_chemical_formula_sum 'Al6 Cr9 Cu3 S24'
_cell_volume 744.16826965
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.33333333 0.66666667 0.67162167 1.0
Al Al1 1 0.33333333 0.66666667 0.29181267 1.0
Al Al2 1 0.00000000 0.00000000 0.00495500 1.0
Al Al3 1 0.00000000 0.00000000 0.62514600 1.0
Al Al4 1 0.66666667 0.33333333 0.33828833 1.0
Al Al5 1 0.66666667 0.33333333 0.95847933 1.0
Cr Cr6 1 0.65669200 0.82834600 0.83193400 1.0
Cr Cr7 1 0.17165400 0.34330800 0.83193400 1.0
Cr Cr8 1 0.17165400 0.82834600 0.83193400 1.0
Cr Cr9 1 0.32335867 0.16167933 0.16526733 1.0
Cr Cr10 1 0.83832067 0.67664133 0.16526733 1.0
Cr Cr11 1 0.83832067 0.16167933 0.16526733 1.0
Cr Cr12 1 0.99002533 0.49501267 0.49860067 1.0
Cr Cr13 1 0.50498733 0.00997467 0.49860067 1.0
Cr Cr14 1 0.50498733 0.49501267 0.49860067 1.0
Cu Cu15 1 0.33333333 0.66666667 0.04158067 1.0
Cu Cu16 1 0.00000000 0.00000000 0.37491400 1.0
Cu Cu17 1 0.66666667 0.33333333 0.70824733 1.0
S S18 1 0.97812067 0.48906033 0.24714933 1.0
S S19 1 0.51093967 0.02187933 0.24714933 1.0
S S20 1 0.51093967 0.48906033 0.24714933 1.0
S S21 1 0.33333333 0.66666667 0.42454167 1.0
S S22 1 0.68785867 0.84392933 0.08617433 1.0
S S23 1 0.15607067 0.31214133 0.08617433 1.0
S S24 1 0.15607067 0.84392933 0.08617433 1.0
S S25 1 0.33333333 0.66666667 0.90800367 1.0
S S26 1 0.64478733 0.82239367 0.58048267 1.0
S S27 1 0.17760633 0.35521267 0.58048267 1.0
S S28 1 0.17760633 0.82239367 0.58048267 1.0
S S29 1 0.00000000 0.00000000 0.75787500 1.0
S S30 1 0.35452533 0.17726267 0.41950767 1.0
S S31 1 0.82273733 0.64547467 0.41950767 1.0
S S32 1 0.82273733 0.17726267 0.41950767 1.0
S S33 1 0.00000000 0.00000000 0.24133700 1.0
S S34 1 0.31145400 0.15572700 0.91381600 1.0
S S35 1 0.84427300 0.68854600 0.91381600 1.0
S S36 1 0.84427300 0.15572700 0.91381600 1.0
S S37 1 0.66666667 0.33333333 0.09120833 1.0
S S38 1 0.02119200 0.51059600 0.75284100 1.0
S S39 1 0.48940400 0.97880800 0.75284100 1.0
S S40 1 0.48940400 0.51059600 0.75284100 1.0
S S41 1 0.66666667 0.33333333 0.57467033 1.0
|
[
[
8.102464440848458,
5.731280291040608,
14.021007490235924
],
[
3.0523656774415313,
2.15909164130038,
5.282003066941592
],
[
7.126882428547286,
2.9454222950224365,
12.332800080674275
],
[
8.113595664954545,
5.739153965254189,
10.62062198441754
],
[
5.150735618283898,
5.73915396525419,
12.332800080674275
],
[
5.08995782851248,
3.6003829696198766,
8.807979024106059
],
[
3.05374997916027,
4.462305503648469,
5.284398250704811
],
[
1.969835811797549,
1.3933638644341961,
7.16524268159356
],
[
5.224566631252947,
1.3933638644341961,
5.284398250704812
],
[
1.971578373581529,
1.3945964659570247,
3.4117416182920106
],
[
5.088439760505683,
1.3015292911632874,
8.805352362277048
],
[
6.170256563648,
4.364532555751223,
6.928147348541678
],
[
2.9218236192211933,
4.364532555751224,
8.805352362277048
],
[
6.177650237011808,
4.369762472492944,
10.690189494510154
]
] |
[
[
6.1085111819499645,
0,
3.5202800003500463
],
[
2.0343008927285267,
5.759820200132264,
3.5202800003500463
],
[
0,
0,
7.05026754
]
] |
[
13,
13,
24,
24,
24,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.109613
| 0.1889
| 0
| 160
| 160
|
[
"Al",
"Cr",
"Cu",
"S"
] |
mp-567402
|
mp-567402
|
CdI2
|
# generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33201608
_cell_length_b 4.33201608
_cell_length_c 44.45656600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000125
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd6 I12'
_cell_volume 722.51465367
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.33333300 0.66666700 0.25001200 1
Cd Cd1 1 0.00000000 0.00000000 0.41662800 1
Cd Cd2 1 0.00000000 0.00000000 0.08331600 1
Cd Cd3 1 0.00000000 0.00000000 0.58337200 1
Cd Cd4 1 0.00000000 0.00000000 0.91668400 1
Cd Cd5 1 0.66666700 0.33333300 0.74998800 1
I I6 1 0.66666700 0.33333300 0.37778000 1
I I7 1 0.33333300 0.66666700 0.12217800 1
I I8 1 0.66666700 0.33333300 0.87782200 1
I I9 1 0.33333300 0.66666700 0.95548100 1
I I10 1 0.66666700 0.33333300 0.54446900 1
I I11 1 0.33333300 0.66666700 0.45553100 1
I I12 1 0.33333300 0.66666700 0.78884600 1
I I13 1 0.66666700 0.33333300 0.21115400 1
I I14 1 0.00000000 0.00000000 0.71112100 1
I I15 1 0.33333300 0.66666700 0.62222000 1
I I16 1 0.00000000 0.00000000 0.28887900 1
I I17 1 0.66666700 0.33333300 0.04451900 1
|
# generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33201608
_cell_length_b 4.33201608
_cell_length_c 44.45656600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd6 I12'
_cell_volume 722.51466217
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.33333333 0.66666667 0.25001200 1.0
Cd Cd1 1 0.00000000 0.00000000 0.41662800 1.0
Cd Cd2 1 0.00000000 0.00000000 0.08331600 1.0
Cd Cd3 1 0.00000000 0.00000000 0.58337200 1.0
Cd Cd4 1 0.00000000 0.00000000 0.91668400 1.0
Cd Cd5 1 0.66666667 0.33333333 0.74998800 1.0
I I6 1 0.66666667 0.33333333 0.37778000 1.0
I I7 1 0.33333333 0.66666667 0.12217800 1.0
I I8 1 0.66666667 0.33333333 0.87782200 1.0
I I9 1 0.33333333 0.66666667 0.95548100 1.0
I I10 1 0.66666667 0.33333333 0.54446900 1.0
I I11 1 0.33333333 0.66666667 0.45553100 1.0
I I12 1 0.33333333 0.66666667 0.78884600 1.0
I I13 1 0.66666667 0.33333333 0.21115400 1.0
I I14 1 0.00000000 0.00000000 0.71112100 1.0
I I15 1 0.33333333 0.66666667 0.62222000 1.0
I I16 1 0.00000000 0.00000000 0.28887900 1.0
I I17 1 0.66666667 0.33333333 0.04451900 1.0
|
[
[
2.1660079990760006,
1.250545332836721,
33.341891021208
],
[
0,
0,
25.934715820552
],
[
0,
0,
40.752622747144
],
[
0,
0,
18.521850179448002
],
[
0,
0,
3.7039432528559977
],
[
5.058170179686646e-16,
2.501090665673442,
11.114674978792001
],
[
5.058170179686646e-16,
2.501090665673442,
27.66176449652
],
[
2.1660079990760006,
1.250545332836721,
39.024951679252005
],
[
5.058170179686646e-16,
2.501090665673442,
5.4316143207480065
],
[
2.1660079990760006,
1.250545332836721,
1.9791618617539999
],
[
5.058170179686646e-16,
2.501090665673442,
20.251343966546003
],
[
2.1660079990760006,
1.250545332836721,
24.205222033454
],
[
2.1660079990760006,
1.250545332836721,
9.387181737164
],
[
5.058170179686646e-16,
2.501090665673442,
35.069384262835996
],
[
0,
0,
12.842568329514
],
[
2.1660079990760006,
1.250545332836721,
16.794801503480002
],
[
0,
0,
31.613997670486
],
[
5.058170179686646e-16,
2.501090665673442,
42.477404138246
]
] |
[
[
4.332015998152,
0,
1.2271602571381747e-15
],
[
-2.166007999076,
3.751635998510163,
2.652594813113432e-16
],
[
0,
0,
44.456566
]
] |
[
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.837912
| 2.4173
| 0.001196
| 164
| 164
|
[
"Cd",
"I"
] |
mp-1219491
|
mp-1219491
|
ReW3
|
# generated using pymatgen
data_ReW3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74485075
_cell_length_b 2.74485075
_cell_length_c 8.97968300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.77619908
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReW3
_chemical_formula_sum 'Re1 W3'
_cell_volume 63.66459427
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.00000000 0.00000000 0.00000000 1
W W1 1 0.50000000 0.50000000 0.75072000 1
W W2 1 0.00000000 0.00000000 0.50000000 1
W W3 1 0.50000000 0.50000000 0.24928000 1
|
# generated using pymatgen
data_ReW3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15754000
_cell_length_b 4.49074200
_cell_length_c 8.97968300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReW3
_chemical_formula_sum 'Re2 W6'
_cell_volume 127.32918852
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.00000000 0.00000000 0.00000000 1.0
Re Re1 1 0.50000000 0.50000000 0.00000000 1.0
W W2 1 0.50000000 0.00000000 0.75072000 1.0
W W3 1 0.00000000 0.00000000 0.50000000 1.0
W W4 1 0.50000000 0.00000000 0.24928000 1.0
W W5 1 0.00000000 0.50000000 0.75072000 1.0
W W6 1 0.50000000 0.50000000 0.50000000 1.0
W W7 1 0.00000000 0.50000000 0.24928000 1.0
|
[
[
0,
0,
0
],
[
0.9080693048844917,
1.2914816491498327,
2.2384553782399994
],
[
0,
0,
4.4898415
],
[
0.9080693048844917,
1.2914816491498327,
6.741227621759999
]
] |
[
[
2.74485075,
0,
1.6807363425623558e-16
],
[
-0.9287121402310164,
2.5829632982996653,
1.6807363425623558e-16
],
[
0,
0,
8.979683
]
] |
[
75,
74,
74,
74
] |
[
1,
1,
1
] | 0.070333
| 0
| 0.070333
| 65
| 65
|
[
"Re",
"W"
] |
mp-862829
|
mp-862829
|
PaTe2Au
|
# generated using pymatgen
data_PaTe2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25009390
_cell_length_b 5.25009390
_cell_length_c 5.25009390
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaTe2Au
_chemical_formula_sum 'Pa1 Te2 Au1'
_cell_volume 102.32605139
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1
Te Te1 1 0.25000000 0.25000000 0.25000000 1
Te Te2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_PaTe2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42475400
_cell_length_b 7.42475400
_cell_length_c 7.42475400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaTe2Au
_chemical_formula_sum 'Pa4 Te8 Au4'
_cell_volume 409.30420509
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa1 1 0.00000000 0.50000000 0.50000000 1.0
Pa Pa2 1 0.50000000 0.00000000 0.50000000 1.0
Pa Pa3 1 0.50000000 0.50000000 0.00000000 1.0
Te Te4 1 0.75000000 0.25000000 0.75000000 1.0
Te Te5 1 0.75000000 0.25000000 0.25000000 1.0
Te Te6 1 0.75000000 0.75000000 0.25000000 1.0
Te Te7 1 0.75000000 0.75000000 0.75000000 1.0
Te Te8 1 0.25000000 0.25000000 0.25000000 1.0
Te Te9 1 0.25000000 0.25000000 0.75000000 1.0
Te Te10 1 0.25000000 0.75000000 0.75000000 1.0
Te Te11 1 0.25000000 0.75000000 0.25000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.546714689653719,
3.215012789174634,
7.875140850000002
],
[
1.5155715632179065,
1.0716709297248783,
2.62504695
],
[
3.0311431264358126,
2.1433418594497557,
5.250093900000001
]
] |
[
[
4.546714689653719,
0,
2.625046950000001
],
[
1.5155715632179063,
4.2866837188995115,
2.6250469500000007
],
[
0,
0,
5.2500939
]
] |
[
91,
52,
52,
79
] |
[
1,
1,
1
] | -0.624707
| 0
| 0
| 225
| 225
|
[
"Au",
"Pa",
"Te"
] |
mp-571471
|
mp-571471
|
NbCoTe2
|
# generated using pymatgen
data_NbCoTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37169300
_cell_length_b 7.81152300
_cell_length_c 8.42834549
_cell_angle_alpha 63.81217361
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCoTe2
_chemical_formula_sum 'Nb4 Co4 Te8'
_cell_volume 376.44002949
_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 0.48648200 0.19702200 0.51117000 1
Nb Nb1 1 0.51351800 0.80297800 0.48883000 1
Nb Nb2 1 0.98648200 0.30297800 0.48883000 1
Nb Nb3 1 0.01351800 0.69702200 0.51117000 1
Co Co4 1 0.85459200 0.94227200 0.61036600 1
Co Co5 1 0.35459200 0.55772800 0.38963400 1
Co Co6 1 0.64540800 0.44227200 0.61036600 1
Co Co7 1 0.14540800 0.05772800 0.38963400 1
Te Te8 1 0.25744400 0.37039900 0.72055100 1
Te Te9 1 0.74945700 0.59533400 0.80949600 1
Te Te10 1 0.24945700 0.90466600 0.19050400 1
Te Te11 1 0.75744400 0.12960100 0.27944900 1
Te Te12 1 0.75054300 0.09533400 0.80949600 1
Te Te13 1 0.25054300 0.40466600 0.19050400 1
Te Te14 1 0.24255600 0.87039900 0.72055100 1
Te Te15 1 0.74255600 0.62960100 0.27944900 1
|
# generated using pymatgen
data_NbCoTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81152300
_cell_length_b 6.37169300
_cell_length_c 8.42834549
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.18782639
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCoTe2
_chemical_formula_sum 'Nb4 Co4 Te8'
_cell_volume 376.44002933
_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 0.80297800 0.48648200 0.51117000 1.0
Nb Nb1 1 0.19702200 0.51351800 0.48883000 1.0
Nb Nb2 1 0.69702200 0.98648200 0.48883000 1.0
Nb Nb3 1 0.30297800 0.01351800 0.51117000 1.0
Co Co4 1 0.05772800 0.85459200 0.61036600 1.0
Co Co5 1 0.44227200 0.35459200 0.38963400 1.0
Co Co6 1 0.55772800 0.64540800 0.61036600 1.0
Co Co7 1 0.94227200 0.14540800 0.38963400 1.0
Te Te8 1 0.62960100 0.25744400 0.72055100 1.0
Te Te9 1 0.40466600 0.74945700 0.80949600 1.0
Te Te10 1 0.09533400 0.24945700 0.19050400 1.0
Te Te11 1 0.87039900 0.75744400 0.27944900 1.0
Te Te12 1 0.90466600 0.75054300 0.80949600 1.0
Te Te13 1 0.59533400 0.25054300 0.19050400 1.0
Te Te14 1 0.12960100 0.24255600 0.72055100 1.0
Te Te15 1 0.37039900 0.74255600 0.27944900 1.0
|
[
[
3.271979045973999,
5.628624452348131,
1.5401760890693041
],
[
3.0997139540259995,
1.3810625532088472,
3.440825544618324
],
[
0.08613254597399989,
4.885906055987337,
1.7171536164621366
],
[
6.285560454025999,
2.123780949569642,
3.2638480172254907
],
[
0.9264951357439991,
0.4046552114567933,
4.945367257212138
],
[
4.1123416357439995,
3.100188291321696,
1.7593063046316744
],
[
2.2593513642559997,
3.9094987142352826,
3.221695329055952
],
[
5.4451978642559995,
6.605031794100185,
0.03563437647548797
],
[
4.731338867308,
4.41330594838568,
3.902601631886864
],
[
1.5963830792989995,
2.83658200179072,
5.427689111814538
],
[
4.782229579298999,
0.6682615009877692,
1.2769844500292762
],
[
1.5454923673079988,
6.101224559949789,
-0.6452719263554229
],
[
1.5894634207010003,
6.34142550456921,
3.704017183658351
],
[
4.775309920701,
4.173105003766258,
-0.44668747812690957
],
[
4.826200632692,
0.9084624456071889,
5.626273560043052
],
[
1.6403541326919997,
2.5963810571712993,
1.078400001800763
]
] |
[
[
6.371693,
0,
3.901536718799798e-16
],
[
-4.2921953771900745e-16,
7.009687005556978,
-3.4473438563123726
],
[
0,
0,
8.42834549
]
] |
[
41,
41,
41,
41,
27,
27,
27,
27,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.589013
| 0
| 0
| 14
| 14
|
[
"Co",
"Nb",
"Te"
] |
mp-862667
|
mp-862667
|
LiAc2Ge
|
# generated using pymatgen
data_LiAc2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53053811
_cell_length_b 5.53053811
_cell_length_c 5.53053811
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAc2Ge
_chemical_formula_sum 'Li1 Ac2 Ge1'
_cell_volume 119.61542006
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ac Ac1 1 0.75000000 0.75000000 0.75000000 1
Ac Ac2 1 0.25000000 0.25000000 0.25000000 1
Ge Ge3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiAc2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82136200
_cell_length_b 7.82136200
_cell_length_c 7.82136200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAc2Ge
_chemical_formula_sum 'Li4 Ac8 Ge4'
_cell_volume 478.46168067
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Ac Ac4 1 0.75000000 0.25000000 0.25000000 1.0
Ac Ac5 1 0.75000000 0.25000000 0.75000000 1.0
Ac Ac6 1 0.75000000 0.75000000 0.75000000 1.0
Ac Ac7 1 0.75000000 0.75000000 0.25000000 1.0
Ac Ac8 1 0.25000000 0.25000000 0.75000000 1.0
Ac Ac9 1 0.25000000 0.25000000 0.25000000 1.0
Ac Ac10 1 0.25000000 0.75000000 0.25000000 1.0
Ac Ac11 1 0.25000000 0.75000000 0.75000000 1.0
Ge Ge12 1 0.00000000 0.50000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.596528833285992,
1.1289163643763722,
2.7652690549999988
],
[
4.789586499857976,
3.3867490931291173,
8.295807165
],
[
3.1930576665719843,
2.2578327287527453,
5.53053811
]
] |
[
[
4.789586499857976,
0,
2.7652690549999996
],
[
1.5965288332859913,
4.515665457505489,
2.7652690549999996
],
[
0,
0,
5.53053811
]
] |
[
3,
89,
89,
32
] |
[
1,
1,
1
] | -0.295859
| 0
| 0
| 225
| 225
|
[
"Li",
"Ac",
"Ge"
] |
mp-560333
|
mp-560333
|
Ta2Te4Br10O
|
# generated using pymatgen
data_Ta2Te4Br10O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45500500
_cell_length_b 8.91685984
_cell_length_c 9.68192566
_cell_angle_alpha 96.45914293
_cell_angle_beta 91.91675686
_cell_angle_gamma 105.53006756
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2Te4Br10O
_chemical_formula_sum 'Ta2 Te4 Br10 O1'
_cell_volume 614.81419544
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51447600 0.36278100 0.63372900 1
Ta Ta1 1 0.48552400 0.63721900 0.36627100 1
Te Te2 1 0.08493900 0.81435200 0.00113100 1
Te Te3 1 0.91506100 0.18564800 0.99886900 1
Te Te4 1 0.81426500 0.89351500 0.85018200 1
Te Te5 1 0.18573500 0.10648500 0.14981800 1
Br Br6 1 0.53799000 0.16633400 0.82268600 1
Br Br7 1 0.39718800 0.52738300 0.82117600 1
Br Br8 1 0.85122800 0.53151500 0.72233200 1
Br Br9 1 0.19099300 0.19544100 0.57035200 1
Br Br10 1 0.33843600 0.79360600 0.53345400 1
Br Br11 1 0.66156400 0.20639400 0.46654600 1
Br Br12 1 0.80900700 0.80455900 0.42964800 1
Br Br13 1 0.14877200 0.46848500 0.27766800 1
Br Br14 1 0.60281200 0.47261700 0.17882400 1
Br Br15 1 0.46201000 0.83366600 0.17731400 1
O O16 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ta2Te4Br10O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45500500
_cell_length_b 8.91685984
_cell_length_c 9.68192566
_cell_angle_alpha 96.45914293
_cell_angle_beta 91.91675686
_cell_angle_gamma 105.53006756
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2Te4Br10O
_chemical_formula_sum 'Ta2 Te4 Br10 O1'
_cell_volume 614.81419547
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51447600 0.36278100 0.63372900 1.0
Ta Ta1 1 0.48552400 0.63721900 0.36627100 1.0
Te Te2 1 0.08493900 0.81435200 0.00113100 1.0
Te Te3 1 0.91506100 0.18564800 0.99886900 1.0
Te Te4 1 0.81426500 0.89351500 0.85018200 1.0
Te Te5 1 0.18573500 0.10648500 0.14981800 1.0
Br Br6 1 0.53799000 0.16633400 0.82268600 1.0
Br Br7 1 0.39718800 0.52738300 0.82117600 1.0
Br Br8 1 0.85122800 0.53151500 0.72233200 1.0
Br Br9 1 0.19099300 0.19544100 0.57035200 1.0
Br Br10 1 0.33843600 0.79360600 0.53345400 1.0
Br Br11 1 0.66156400 0.20639400 0.46654600 1.0
Br Br12 1 0.80900700 0.80455900 0.42964800 1.0
Br Br13 1 0.14877200 0.46848500 0.27766800 1.0
Br Br14 1 0.60281200 0.47261700 0.17882400 1.0
Br Br15 1 0.46201000 0.83366600 0.17731400 1.0
O O16 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.954495310310457,
3.091874113273093,
5.643526539609347
],
[
2.073995940927358,
5.430827222444854,
2.785948719599562
],
[
-1.3397730906073662,
6.940478878144582,
-0.8271052824719846
],
[
6.3682643418451805,
1.5822224575733654,
9.256580541680894
],
[
3.902553785668054,
7.615161483984021,
7.132076777856297
],
[
1.1259374655697605,
0.9075398517339256,
1.297398481352612
],
[
3.6055561319461984,
1.417615003975309,
7.664186768754306
],
[
1.6818795014798278,
4.494727798534939,
7.322508205106128
],
[
5.054846938092026,
4.529943600454124,
6.248147756478343
],
[
0.9496320501134952,
1.6656852717540513,
5.278434619032452
],
[
0.5992448299756391,
6.7636669162337775,
4.284406967486812
],
[
4.429246421262175,
1.75903441948417,
4.1450682917220965
],
[
4.078859201124319,
6.857016063963896,
3.151040640176457
],
[
-0.026355686854210924,
3.9927577352638224,
2.1813275027305656
],
[
3.346611749757986,
4.027973537183009,
1.1069670541027814
],
[
1.4229351192916155,
7.105086331742639,
0.7652884904546035
],
[
2.514245625618907,
4.261350667858974,
4.214737629604454
]
] |
[
[
7.450833749926836,
0,
-0.2493511198615615
],
[
-2.422342498689021,
8.522701335717947,
-1.0030992809295285
],
[
0,
0,
9.68192566
]
] |
[
73,
73,
52,
52,
52,
52,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
8
] |
[
1,
1,
1
] | -1.179828
| 1.0536
| 0.000798
| 2
| 2
|
[
"Br",
"O",
"Ta",
"Te"
] |
mp-974387
|
mp-974387
|
Nd2AgHg
|
# generated using pymatgen
data_Nd2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37829095
_cell_length_b 5.37829095
_cell_length_c 5.37829095
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2AgHg
_chemical_formula_sum 'Nd2 Ag1 Hg1'
_cell_volume 110.00638147
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Nd Nd1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Nd2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60605200
_cell_length_b 7.60605200
_cell_length_c 7.60605200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2AgHg
_chemical_formula_sum 'Nd8 Ag4 Hg4'
_cell_volume 440.02552654
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.75000000 0.25000000 0.25000000 1.0
Nd Nd1 1 0.75000000 0.25000000 0.75000000 1.0
Nd Nd2 1 0.75000000 0.75000000 0.75000000 1.0
Nd Nd3 1 0.75000000 0.75000000 0.25000000 1.0
Nd Nd4 1 0.25000000 0.25000000 0.75000000 1.0
Nd Nd5 1 0.25000000 0.25000000 0.25000000 1.0
Nd Nd6 1 0.25000000 0.75000000 0.25000000 1.0
Nd Nd7 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.5525788638813143,
1.0978390429773839,
2.689145475
],
[
4.657736591643942,
3.2935171289321494,
8.067436425
],
[
3.105157727762628,
2.195678085954767,
5.378290949999999
],
[
0,
0,
0
]
] |
[
[
4.657736591643943,
0,
2.6891454749999997
],
[
1.552578863881313,
4.391356171909532,
2.689145475
],
[
0,
0,
5.378290949999999
]
] |
[
60,
60,
47,
80
] |
[
1,
1,
1
] | -0.372636
| 0
| 0
| 225
| 225
|
[
"Nd",
"Ag",
"Hg"
] |
mp-754540
|
mp-754540
|
CaPbI4
|
# generated using pymatgen
data_CaPbI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59503900
_cell_length_b 7.37104100
_cell_length_c 8.02273058
_cell_angle_alpha 89.73227884
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPbI4
_chemical_formula_sum 'Ca1 Pb1 I4'
_cell_volume 271.72869034
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1
Pb Pb1 1 0.00000000 0.00000000 0.00000000 1
I I2 1 0.00000000 0.24137900 0.65791700 1
I I3 1 0.50000000 0.24788000 0.17652600 1
I I4 1 0.50000000 0.75212000 0.82347400 1
I I5 1 0.00000000 0.75862100 0.34208300 1
|
# generated using pymatgen
data_CaPbI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37104100
_cell_length_b 4.59503900
_cell_length_c 8.02273058
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.26772116
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPbI4
_chemical_formula_sum 'Ca1 Pb1 I4'
_cell_volume 271.72869029
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pb Pb1 1 0.00000000 0.00000000 0.00000000 1.0
I I2 1 0.75862100 0.00000000 0.65791700 1.0
I I3 1 0.75212000 0.50000000 0.17652600 1.0
I I4 1 0.24788000 0.50000000 0.82347400 1.0
I I5 1 0.24137900 0.00000000 0.34208300 1.0
|
[
[
2.2975195,
0,
4.01136529
],
[
0,
0,
0
],
[
-1.0894427814081897e-16,
1.779195082478805,
5.286604390416187
],
[
2.2975195,
1.8271136969034014,
1.42475800067996
],
[
2.2975194999999995,
5.543846836029475,
6.632414496033288
],
[
-3.4239688302406685e-16,
5.591765450454072,
2.7705681062970613
]
] |
[
[
4.595039,
0,
2.8136499016536274e-16
],
[
-4.513411611648858e-16,
7.370960532932877,
0.03444191671324869
],
[
0,
0,
8.02273058
]
] |
[
20,
82,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.407039
| 2.9585
| 0.000707
| 10
| 10
|
[
"Ca",
"I",
"Pb"
] |
mp-510401
|
mp-510401
|
GdP
|
# generated using pymatgen
data_GdP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04469039
_cell_length_b 4.04469039
_cell_length_c 4.04469039
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdP
_chemical_formula_sum 'Gd1 P1'
_cell_volume 46.78868619
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_GdP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72005601
_cell_length_b 5.72005601
_cell_length_c 5.72005601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdP
_chemical_formula_sum 'Gd4 P4'
_cell_volume 187.15474525
_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 0.00000000 0.00000000 0.00000000 1.0
Gd Gd1 1 0.00000000 0.50000000 0.50000000 1.0
Gd Gd2 1 0.50000000 0.00000000 0.50000000 1.0
Gd Gd3 1 0.50000000 0.50000000 0.00000000 1.0
P P4 1 0.00000000 0.50000000 0.00000000 1.0
P P5 1 0.00000000 0.00000000 0.50000000 1.0
P P6 1 0.50000000 0.50000000 0.50000000 1.0
P P7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.335203085455193,
1.6512379371731158,
4.04469039
]
] |
[
[
3.502804628182789,
0,
2.0223451949999998
],
[
1.1676015427275956,
3.3024758743462317,
2.0223451949999998
],
[
0,
0,
4.04469039
]
] |
[
64,
15
] |
[
1,
1,
1
] | -1.597667
| 0
| 0
| 225
| 225
|
[
"Gd",
"P"
] |
mp-1299294
|
mp-1299294
|
SrNiO3
|
# generated using pymatgen
data_SrNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50222022
_cell_length_b 5.50366858
_cell_length_c 9.62703861
_cell_angle_alpha 89.82133471
_cell_angle_beta 106.49647707
_cell_angle_gamma 60.04581282
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNiO3
_chemical_formula_sum 'Sr4 Ni4 O12'
_cell_volume 238.47903103
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75002000 0.37499600 0.37496500 1
Sr Sr1 1 0.24956900 0.62511900 0.62462800 1
Sr Sr2 1 0.75006900 0.87497400 0.87506900 1
Sr Sr3 1 0.25042900 0.12487800 0.12538600 1
Ni Ni4 1 0.00126500 0.74938600 0.25191900 1
Ni Ni5 1 0.49880000 0.00057900 0.49814500 1
Ni Ni6 1 0.00384800 0.24851400 0.75589200 1
Ni Ni7 1 0.49605800 0.50152700 0.99401500 1
O O8 1 0.24999500 0.87500700 0.37502300 1
O O9 1 0.74500800 0.12473600 0.61837500 1
O O10 1 0.24995000 0.37502800 0.87498700 1
O O11 1 0.75507000 0.62528600 0.13161400 1
O O12 1 0.74341500 0.62902400 0.61770200 1
O O13 1 0.24995000 0.87501600 0.87498600 1
O O14 1 0.75666400 0.12089200 0.13229400 1
O O15 1 0.24997300 0.37500800 0.37501900 1
O O16 1 0.74997100 0.87500900 0.37498100 1
O O17 1 0.24832200 0.12564400 0.61781200 1
O O18 1 0.74992800 0.37503300 0.87496900 1
O O19 1 0.25169600 0.62434600 0.13221700 1
|
# generated using pymatgen
data_SrNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50448745
_cell_length_b 5.50448745
_cell_length_c 27.26793685
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNiO3
_chemical_formula_sum 'Sr12 Ni12 O36'
_cell_volume 715.51160596
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.66666667 0.33333333 0.08322100 1.0
Sr Sr2 1 0.33333333 0.66666667 0.16666667 1.0
Sr Sr3 1 0.33333333 0.66666667 0.91677900 1.0
Sr Sr4 1 0.66666667 0.33333333 0.33333333 1.0
Sr Sr5 1 0.33333333 0.66666667 0.41655433 1.0
Sr Sr6 1 1.00000000 1.00000000 0.50000000 1.0
Sr Sr7 1 0.00000000 0.00000000 0.25011233 1.0
Sr Sr8 1 0.33333333 0.66666667 0.66666667 1.0
Sr Sr9 1 0.00000000 0.00000000 0.74988767 1.0
Sr Sr10 1 0.66666667 0.33333333 0.83333333 1.0
Sr Sr11 1 0.66666667 0.33333333 0.58344567 1.0
Ni Ni12 1 0.66666667 0.33333333 0.95898467 1.0
Ni Ni13 1 0.33333333 0.66666667 0.04101533 1.0
Ni Ni14 1 0.00000000 0.00000000 0.12697567 1.0
Ni Ni15 1 0.66666667 0.33333333 0.20635767 1.0
Ni Ni16 1 0.33333333 0.66666667 0.29231800 1.0
Ni Ni17 1 0.00000000 0.00000000 0.37434867 1.0
Ni Ni18 1 0.66666667 0.33333333 0.46030900 1.0
Ni Ni19 1 0.33333333 0.66666667 0.53969100 1.0
Ni Ni20 1 0.00000000 0.00000000 0.62565133 1.0
Ni Ni21 1 0.66666667 0.33333333 0.70768200 1.0
Ni Ni22 1 0.33333333 0.66666667 0.79364233 1.0
Ni Ni23 1 0.00000000 0.00000000 0.87302433 1.0
O O24 1 0.00000000 0.50000000 0.00000000 1.0
O O25 1 0.66359133 0.83179567 0.08113667 1.0
O O26 1 0.33333333 0.16666667 0.16666667 1.0
O O27 1 0.33640867 0.16820433 0.91886333 1.0
O O28 1 0.16820433 0.33640867 0.08113667 1.0
O O29 1 0.83333333 0.66666667 0.16666667 1.0
O O30 1 0.83179567 0.66359133 0.91886333 1.0
O O31 1 0.50000000 0.00000000 0.00000000 1.0
O O32 1 0.50000000 0.50000000 0.00000000 1.0
O O33 1 0.16820433 0.83179567 0.08113667 1.0
O O34 1 0.83333333 0.16666667 0.16666667 1.0
O O35 1 0.83179567 0.16820433 0.91886333 1.0
O O36 1 0.66666667 0.83333333 0.33333333 1.0
O O37 1 0.33025800 0.16512900 0.41447000 1.0
O O38 1 0.00000000 0.50000000 0.50000000 1.0
O O39 1 0.00307533 0.50153767 0.25219667 1.0
O O40 1 0.83487100 0.66974200 0.41447000 1.0
O O41 1 0.50000000 0.00000000 0.50000000 1.0
O O42 1 0.49846233 0.99692467 0.25219667 1.0
O O43 1 0.16666667 0.33333333 0.33333333 1.0
O O44 1 0.16666667 0.83333333 0.33333333 1.0
O O45 1 0.83487100 0.16512900 0.41447000 1.0
O O46 1 0.50000000 0.50000000 0.50000000 1.0
O O47 1 0.49846233 0.50153767 0.25219667 1.0
O O48 1 0.33333333 0.16666667 0.66666667 1.0
O O49 1 0.99692467 0.49846233 0.74780333 1.0
O O50 1 0.66666667 0.83333333 0.83333333 1.0
O O51 1 0.66974200 0.83487100 0.58553000 1.0
O O52 1 0.50153767 0.00307533 0.74780333 1.0
O O53 1 0.16666667 0.33333333 0.83333333 1.0
O O54 1 0.16512900 0.33025800 0.58553000 1.0
O O55 1 0.83333333 0.66666667 0.66666667 1.0
O O56 1 0.83333333 0.16666667 0.66666667 1.0
O O57 1 0.50153767 0.49846233 0.74780333 1.0
O O58 1 0.16666667 0.83333333 0.83333333 1.0
O O59 1 0.16512900 0.83487100 0.58553000 1.0
|
[
[
1.3756839460052326,
1.1262522410995488,
5.620055604130653
],
[
1.3743413158889268,
3.379369308954442,
2.4347356314512476
],
[
4.1267107789085475,
1.125882887983554,
0.8020902131786066
],
[
-1.3747788503986855,
3.377040582601159,
7.245339986547762
],
[
1.3752908225324967,
4.498428172904682,
5.632232939508266
],
[
-1.375585295085248,
2.257900641137652,
4.047389425351501
],
[
-1.374929131085355,
4.484460319091278,
0.7935060213155803
],
[
1.3744007941986827,
2.272233343760758,
-0.7349412687162061
],
[
2.75084243988885,
3.3780945902736317,
4.8340501434514
],
[
-0.010032287372357196,
1.1571067392039722,
3.2700928572440358
],
[
-0.0003521933860949379,
3.378162154868021,
0.029024387227960958
],
[
2.761529503796117,
1.0949968597350819,
7.96958965728003
],
[
-1.3808266723826668,
3.3929768182644366,
2.5025328949406975
],
[
1.375296050743581,
1.1260675645415512,
0.8086975104595406
],
[
1.3806614720889387,
3.3638789996141334,
7.177560386941043
],
[
4.126413655642681,
1.125954956884236,
5.613767950826361
],
[
-0.0002724177040474726,
3.3782747625253364,
4.840263845784084
],
[
2.7633528330487365,
1.1555527535330192,
3.270130595443959
],
[
2.7506938731923958,
3.3782207108498246,
0.02330522051707715
],
[
-0.01238382653743486,
1.0965148109556944,
7.969180670767814
]
] |
[
[
5.502207686100965,
0,
-0.01174429173313081
],
[
-2.7513570191264773,
4.504306292616547,
-1.5593675686244293
],
[
0,
0,
9.622442050377828
]
] |
[
38,
38,
38,
38,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.756797
| 0
| 0.053701
| 166
| 166
|
[
"Ni",
"O",
"Sr"
] |
mp-1215946
|
mp-1215946
|
YU2O6
|
# generated using pymatgen
data_YU2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56791540
_cell_length_b 6.56791540
_cell_length_c 6.56791540
_cell_angle_alpha 146.17787003
_cell_angle_beta 131.55266887
_cell_angle_gamma 60.39104317
_symmetry_Int_Tables_number 1
_chemical_formula_structural YU2O6
_chemical_formula_sum 'Y1 U2 O6'
_cell_volume 116.90679609
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
U U1 1 0.66514000 0.66514000 0.00000000 1
U U2 1 0.33486000 0.33486000 0.00000000 1
O O3 1 0.25883300 0.50000000 0.75883300 1
O O4 1 0.91641800 0.17035900 0.74605900 1
O O5 1 0.57570000 0.82964100 0.74605900 1
O O6 1 0.74116700 0.50000000 0.24116700 1
O O7 1 0.42430000 0.17035900 0.25394100 1
O O8 1 0.08358200 0.82964100 0.25394100 1
|
# generated using pymatgen
data_YU2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82104200
_cell_length_b 5.38962800
_cell_length_c 11.35348400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YU2O6
_chemical_formula_sum 'Y2 U4 O12'
_cell_volume 233.81359203
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
U U2 1 0.00000000 0.00000000 0.33486000 1.0
U U3 1 0.50000000 0.50000000 0.16514000 1.0
U U4 1 0.50000000 0.50000000 0.83486000 1.0
U U5 1 0.00000000 0.00000000 0.66514000 1.0
O O6 1 0.50000000 0.25883300 0.00000000 1.0
O O7 1 0.50000000 0.24605900 0.32964100 1.0
O O8 1 0.00000000 0.74605900 0.17035900 1.0
O O9 1 0.50000000 0.74116700 0.00000000 1.0
O O10 1 0.50000000 0.75394100 0.32964100 1.0
O O11 1 0.00000000 0.25394100 0.17035900 1.0
O O12 1 0.00000000 0.75883300 0.50000000 1.0
O O13 1 0.00000000 0.74605900 0.82964100 1.0
O O14 1 0.50000000 0.24605900 0.67035900 1.0
O O15 1 0.00000000 0.24116700 0.50000000 1.0
O O16 1 0.00000000 0.25394100 0.82964100 1.0
O O17 1 0.50000000 0.75394100 0.67035900 1.0
|
[
[
0,
0,
0
],
[
0.9990482314243606,
1.6303912211377949,
3.285973309212649
],
[
1.9844321228262538,
3.238482998350334,
-0.04091221392312693
],
[
1.3295963795424885,
3.6086488986353573,
-2.1947349284929913
],
[
2.976815436391074,
0.40695024501325583,
3.2231394870764056
],
[
0.3375305892775274,
2.0658633313288126,
1.1101731358987417
],
[
1.6538839747081258,
1.2602253208527705,
-1.1281193762174857
],
[
2.6459497649730874,
2.8030108881593154,
2.1348879593907815
],
[
0.006664917859540363,
4.461923974474871,
0.021921608213118244
]
] |
[
[
3.655810306453107,
0,
-1.1114913233002808
],
[
-0.6723299522024927,
4.868874219488128,
-2.2113629814101965
],
[
0,
0,
6.5679154
]
] |
[
39,
92,
92,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.869878
| 0
| 0
| 71
| 71
|
[
"O",
"U",
"Y"
] |
mp-1188151
|
mp-1188151
|
SmGa2Co3
|
# generated using pymatgen
data_SmGa2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85013200
_cell_length_b 9.06518928
_cell_length_c 9.05254587
_cell_angle_alpha 120.04621168
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGa2Co3
_chemical_formula_sum 'Sm3 Ga6 Co9'
_cell_volume 273.49629045
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.99999100 0.00000000 1
Sm Sm1 1 0.50000000 0.33356800 0.66714000 1
Sm Sm2 1 0.50000000 0.66642800 0.33286000 1
Ga Ga3 1 0.50000000 0.31468100 0.00000000 1
Ga Ga4 1 0.50000000 0.68560100 0.68555900 1
Ga Ga5 1 0.50000000 0.00004200 0.31444100 1
Ga Ga6 1 0.50000000 0.68530900 0.00000000 1
Ga Ga7 1 0.50000000 0.31438600 0.31444200 1
Ga Ga8 1 0.50000000 0.99994400 0.68555800 1
Co Co9 1 0.00000000 0.49999500 0.00000000 1
Co Co10 1 0.00000000 0.49999200 0.50000000 1
Co Co11 1 0.00000000 0.99999200 0.50000000 1
Co Co12 1 0.00000000 0.18333900 0.36669000 1
Co Co13 1 0.00000000 0.18328500 0.81648700 1
Co Co14 1 0.00000000 0.63319400 0.81648800 1
Co Co15 1 0.00000000 0.81664900 0.63331000 1
Co Co16 1 0.00000000 0.36679800 0.18351300 1
Co Co17 1 0.00000000 0.81670600 0.18351200 1
|
# generated using pymatgen
data_SmGa2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05254591
_cell_length_b 9.05254591
_cell_length_c 3.85013200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGa2Co3
_chemical_formula_sum 'Sm3 Ga6 Co9'
_cell_volume 273.24216810
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.33333333 0.66666667 0.50000000 1.0
Sm Sm2 1 0.66666667 0.33333333 0.50000000 1.0
Ga Ga3 1 0.31469000 0.31469000 0.50000000 1.0
Ga Ga4 1 0.68531000 0.00000000 0.50000000 1.0
Ga Ga5 1 0.00000000 0.68531000 0.50000000 1.0
Ga Ga6 1 0.68531000 0.68531000 0.50000000 1.0
Ga Ga7 1 0.31469000 0.00000000 0.50000000 1.0
Ga Ga8 1 0.00000000 0.31469000 0.50000000 1.0
Co Co9 1 0.50000000 0.50000000 0.00000000 1.0
Co Co10 1 0.50000000 0.00000000 0.00000000 1.0
Co Co11 1 0.00000000 0.50000000 0.00000000 1.0
Co Co12 1 0.18334500 0.81665500 0.00000000 1.0
Co Co13 1 0.18334500 0.36669000 0.00000000 1.0
Co Co14 1 0.63331000 0.81665500 0.00000000 1.0
Co Co15 1 0.81665500 0.18334500 0.00000000 1.0
Co Co16 1 0.36669000 0.18334500 0.00000000 1.0
Co Co17 1 0.81665500 0.63331000 0.00000000 1.0
|
[
[
3.850132,
0.00007062323316829239,
0.00004085032592414543
],
[
1.9250659999999997,
5.229509169624357,
0.011654515787530172
],
[
1.9250659999999997,
2.617548126035268,
4.527288742662644
],
[
1.9250659999999997,
5.377715947940367,
3.1106116124913656
],
[
1.9250659999999997,
2.467097098309697,
7.633087807470753
],
[
1.9250659999999995,
7.846696332467878,
-1.6673198261958802
],
[
1.9250659999999997,
2.469388429874704,
1.4283588795094264
],
[
1.9250659999999997,
5.380030820583095,
-3.0940946461487826
],
[
1.925066,
0.000439433450822704,
6.206299421351213
],
[
-2.402482814716602e-16,
3.9235521889075358,
2.269485246000396
],
[
3.8501319999999994,
3.923575729985258,
-2.2567740722242955
],
[
-3.843934064205135e-21,
0.00006277620726051074,
4.526309246400822
],
[
3.8501319999999994,
6.4083600246905865,
-2.026304711592974
],
[
-3.924248261559924e-16,
6.408783764089594,
2.045748365050963
],
[
3.850132,
2.878336185046984,
0.003654163543789724
],
[
-8.809864432577748e-17,
1.4387600471762996,
6.565284281443972
],
[
3.8501319999999994,
4.968752498716271,
4.5353163031526655
],
[
-8.807125629556995e-17,
1.4383127666995674,
2.4932085354788547
]
] |
[
[
3.850132,
0,
2.3575259150473986e-16
],
[
-4.804917580257402e-16,
7.847025907555995,
-4.513620767250235
],
[
0,
0,
9.05254587
]
] |
[
62,
62,
62,
31,
31,
31,
31,
31,
31,
27,
27,
27,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.351807
| 0
| 0.005753
| 191
| 191
|
[
"Co",
"Ga",
"Sm"
] |
mp-636291
|
mp-636291
|
PuGa6
|
# generated using pymatgen
data_PuGa6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89351700
_cell_length_b 5.89351700
_cell_length_c 7.68764900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuGa6
_chemical_formula_sum 'Pu2 Ga12'
_cell_volume 267.01928426
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.00000000 0.50000000 0.00000000 1
Pu Pu1 1 0.50000000 0.00000000 0.00000000 1
Ga Ga2 1 0.81607500 0.31607500 0.34989500 1
Ga Ga3 1 0.81607500 0.68392500 0.65010500 1
Ga Ga4 1 0.18392500 0.68392500 0.34989500 1
Ga Ga5 1 0.68392500 0.18392500 0.65010500 1
Ga Ga6 1 0.31607500 0.81607500 0.65010500 1
Ga Ga7 1 0.50000000 0.50000000 0.15698800 1
Ga Ga8 1 0.00000000 0.00000000 0.15698800 1
Ga Ga9 1 0.18392500 0.31607500 0.65010500 1
Ga Ga10 1 0.31607500 0.18392500 0.34989500 1
Ga Ga11 1 0.00000000 0.00000000 0.84301200 1
Ga Ga12 1 0.68392500 0.81607500 0.34989500 1
Ga Ga13 1 0.50000000 0.50000000 0.84301200 1
|
# generated using pymatgen
data_PuGa6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89351700
_cell_length_b 5.89351700
_cell_length_c 7.68764900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuGa6
_chemical_formula_sum 'Pu2 Ga12'
_cell_volume 267.01928426
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.00000000 0.50000000 0.00000000 1.0
Pu Pu1 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga2 1 0.81607500 0.31607500 0.34989500 1.0
Ga Ga3 1 0.81607500 0.68392500 0.65010500 1.0
Ga Ga4 1 0.18392500 0.68392500 0.34989500 1.0
Ga Ga5 1 0.68392500 0.18392500 0.65010500 1.0
Ga Ga6 1 0.31607500 0.81607500 0.65010500 1.0
Ga Ga7 1 0.50000000 0.50000000 0.15698800 1.0
Ga Ga8 1 0.00000000 0.00000000 0.15698800 1.0
Ga Ga9 1 0.18392500 0.31607500 0.65010500 1.0
Ga Ga10 1 0.31607500 0.18392500 0.34989500 1.0
Ga Ga11 1 0.00000000 0.00000000 0.84301200 1.0
Ga Ga12 1 0.68392500 0.81607500 0.34989500 1.0
Ga Ga13 1 0.50000000 0.50000000 0.84301200 1.0
|
[
[
-1.804369182442628e-16,
2.9467585,
1.804369182442628e-16
],
[
2.9467585,
0,
1.804369182442628e-16
],
[
4.809551885775,
1.862793385775,
2.6898699468550005
],
[
4.809551885775,
4.030723614225,
4.997779053145001
],
[
1.0839651142249997,
4.030723614225,
2.6898699468550005
],
[
4.030723614225,
1.083965114225,
4.997779053145001
],
[
1.8627933857749999,
4.809551885775,
4.997779053145001
],
[
2.9467585,
2.9467585,
1.2068686412120004
],
[
0,
0,
1.206868641212
],
[
1.0839651142249997,
1.862793385775,
4.997779053145001
],
[
1.862793385775,
1.083965114225,
2.6898699468550005
],
[
0,
0,
6.480780358788
],
[
4.030723614225,
4.809551885775,
2.689869946855001
],
[
2.9467585,
2.9467585,
6.480780358788
]
] |
[
[
5.893517,
0,
3.608738364885256e-16
],
[
-3.608738364885256e-16,
5.893517,
3.608738364885256e-16
],
[
0,
0,
7.687649
]
] |
[
94,
94,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.215192
| 0
| 0.011929
| 125
| 125
|
[
"Ga",
"Pu"
] |
mp-19078
|
mp-19078
|
Ba2SrWO6
|
# generated using pymatgen
data_Ba2SrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12945974
_cell_length_b 6.12945974
_cell_length_c 6.12945948
_cell_angle_alpha 60.95509712
_cell_angle_beta 60.95509712
_cell_angle_gamma 60.95509218
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SrWO6
_chemical_formula_sum 'Ba2 Sr1 W1 O6'
_cell_volume 166.34065980
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74682800 0.74682800 0.74682800 1
Ba Ba1 1 0.25317200 0.25317200 0.25317200 1
Sr Sr2 1 0.00000000 0.00000000 0.00000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.66072100 0.78225600 0.28589800 1
O O5 1 0.21774400 0.71410200 0.33927900 1
O O6 1 0.78225600 0.28589800 0.66072100 1
O O7 1 0.28589800 0.66072100 0.78225600 1
O O8 1 0.71410200 0.33927900 0.21774400 1
O O9 1 0.33927900 0.21774400 0.71410200 1
|
# generated using pymatgen
data_Ba2SrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21773217
_cell_length_b 6.21773217
_cell_length_c 14.90476095
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SrWO6
_chemical_formula_sum 'Ba6 Sr3 W3 O18'
_cell_volume 499.02197143
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.33333333 0.66666667 0.41349467 1.0
Ba Ba1 1 0.33333333 0.66666667 0.91983867 1.0
Ba Ba2 1 0.00000000 0.00000000 0.74682800 1.0
Ba Ba3 1 0.00000000 0.00000000 0.25317200 1.0
Ba Ba4 1 0.66666667 0.33333333 0.08016133 1.0
Ba Ba5 1 0.66666667 0.33333333 0.58650533 1.0
Sr Sr6 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr7 1 0.66666667 0.33333333 0.33333333 1.0
Sr Sr8 1 0.33333333 0.66666667 0.66666667 1.0
W W9 1 0.33333333 0.66666667 0.16666667 1.0
W W10 1 1.00000000 0.00000000 0.50000000 1.0
W W11 1 0.66666667 0.33333333 0.83333333 1.0
O O12 1 0.41776267 0.95706033 0.24295833 1.0
O O13 1 0.12736900 0.75109600 0.09037500 1.0
O O14 1 0.53929767 0.58223733 0.24295833 1.0
O O15 1 0.04293967 0.46070233 0.24295833 1.0
O O16 1 0.62372700 0.87263100 0.09037500 1.0
O O17 1 0.24890400 0.37627300 0.09037500 1.0
O O18 1 0.08442933 0.29039367 0.57629167 1.0
O O19 1 0.79403567 0.08442933 0.42370833 1.0
O O20 1 0.20596433 0.91557067 0.57629167 1.0
O O21 1 0.70960633 0.79403567 0.57629167 1.0
O O22 1 0.29039367 0.20596433 0.42370833 1.0
O O23 1 0.91557067 0.70960633 0.42370833 1.0
O O24 1 0.75109600 0.62372700 0.90962500 1.0
O O25 1 0.46070233 0.41776267 0.75704167 1.0
O O26 1 0.87263100 0.24890400 0.90962500 1.0
O O27 1 0.37627300 0.12736900 0.90962500 1.0
O O28 1 0.95706033 0.53929767 0.75704167 1.0
O O29 1 0.58223733 0.04293967 0.75704167 1.0
|
[
[
1.8000374306107347,
1.2821513582160484,
3.058596890273282
],
[
5.3099013881004,
3.782197614877536,
9.022505641891737
],
[
0,
0,
0
],
[
3.554969409355567,
2.5321744865467926,
6.04055126608251
],
[
1.7609935651081796,
1.7182272552422184,
6.034660307510018
],
[
2.9020004951908898,
3.9616173702962953,
7.228498263456216
],
[
4.207938323520245,
1.1027316027972904,
4.852604268708802
],
[
3.0686890923057666,
3.6164617303840756,
4.46932687997944
],
[
4.0412497264053675,
1.4478872427095102,
7.611775652185579
],
[
5.348945253602955,
3.3461217178513665,
6.046442224655001
]
] |
[
[
5.358615768011813,
0,
2.9758215260825094
],
[
1.7513230506993216,
5.064348973093585,
2.9758215260825094
],
[
0,
0,
6.12945948
]
] |
[
56,
56,
38,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.967487
| 3.3974
| 0.000957
| 148
| 148
|
[
"Ba",
"O",
"Sr",
"W"
] |
mp-676296
|
mp-676296
|
U(BiO2)4
|
# generated using pymatgen
data_U(BiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.43024984
_cell_length_b 14.43024984
_cell_length_c 14.43024984
_cell_angle_alpha 164.68531458
_cell_angle_beta 164.24921695
_cell_angle_gamma 22.03707185
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(BiO2)4
_chemical_formula_sum 'U1 Bi4 O8'
_cell_volume 215.39904503
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.59544600 0.59544600 0.00000000 1
Bi Bi2 1 0.20420000 0.20420000 0.00000000 1
Bi Bi3 1 0.79580000 0.79580000 0.00000000 1
Bi Bi4 1 0.40455400 0.40455400 0.00000000 1
O O5 1 0.14786700 0.64786700 0.50000000 1
O O6 1 0.74404000 0.24404000 0.50000000 1
O O7 1 0.95526700 0.45526700 0.50000000 1
O O8 1 0.45164100 0.95164100 0.50000000 1
O O9 1 0.54835900 0.04835900 0.50000000 1
O O10 1 0.04473300 0.54473300 0.50000000 1
O O11 1 0.25596000 0.75596000 0.50000000 1
O O12 1 0.85213300 0.35213300 0.50000000 1
|
# generated using pymatgen
data_U(BiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84561400
_cell_length_b 3.95444000
_cell_length_c 28.32846800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(BiO2)4
_chemical_formula_sum 'U2 Bi8 O16'
_cell_volume 430.79808985
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi2 1 0.00000000 0.00000000 0.40455400 1.0
Bi Bi3 1 0.50000000 0.50000000 0.29580000 1.0
Bi Bi4 1 0.00000000 0.00000000 0.20420000 1.0
Bi Bi5 1 0.50000000 0.50000000 0.09544600 1.0
Bi Bi6 1 0.50000000 0.50000000 0.90455400 1.0
Bi Bi7 1 0.00000000 0.00000000 0.79580000 1.0
Bi Bi8 1 0.50000000 0.50000000 0.70420000 1.0
Bi Bi9 1 0.00000000 0.00000000 0.59544600 1.0
O O10 1 0.00000000 0.50000000 0.35213300 1.0
O O11 1 0.50000000 0.00000000 0.25596000 1.0
O O12 1 0.50000000 0.00000000 0.04473300 1.0
O O13 1 0.00000000 0.50000000 0.04835900 1.0
O O14 1 0.50000000 0.00000000 0.45164100 1.0
O O15 1 0.00000000 0.50000000 0.45526700 1.0
O O16 1 0.00000000 0.50000000 0.24404000 1.0
O O17 1 0.50000000 0.00000000 0.14786700 1.0
O O18 1 0.50000000 0.00000000 0.85213300 1.0
O O19 1 0.00000000 0.50000000 0.75596000 1.0
O O20 1 0.00000000 0.50000000 0.54473300 1.0
O O21 1 0.50000000 0.00000000 0.54835900 1.0
O O22 1 0.00000000 0.50000000 0.95164100 1.0
O O23 1 0.50000000 0.00000000 0.95526700 1.0
O O24 1 0.50000000 0.00000000 0.74404000 1.0
O O25 1 0.00000000 0.50000000 0.64786700 1.0
|
[
[
0,
0,
0
],
[
1.5124143479768382,
1.5844219349461044,
11.249127276672201
],
[
2.97507709260066,
3.116723542049047,
7.697959216827368
],
[
0.7633962582420908,
0.7997423313475938,
5.678035045745349
],
[
2.226059002865912,
2.3320439384505356,
2.1268669859005116
],
[
1.2800157989529113,
3.3373498140950995,
9.520579228446389
],
[
2.862560351802484,
1.0024586049546031,
6.861075377905719
],
[
2.0728938413240234,
0.17519526791465156,
0.987645854851595
],
[
0.1443647952740068,
2.147629309869908,
1.0737652324314675
],
[
3.594108555568743,
1.768836563526732,
12.30222903014125
],
[
1.6655795095187276,
3.7412706054819886,
12.388348407721121
],
[
0.8759129990402658,
2.914007268442036,
6.514918884666997
],
[
2.4584575518898393,
0.5791160593015405,
3.855415034126328
]
] |
[
[
3.811321425841546,
0,
-0.5124217251775879
],
[
-0.07284807499879702,
3.9164658733966404,
-0.5418338522496983
],
[
0,
0,
14.43024984
]
] |
[
92,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.121403
| 0
| 0.06691
| 71
| 71
|
[
"Bi",
"O",
"U"
] |
mp-1226230
|
mp-1226230
|
CrFe4
|
# generated using pymatgen
data_CrFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.25203860
_cell_length_b 10.15616126
_cell_length_c 2.45364151
_cell_angle_alpha 85.32315413
_cell_angle_beta 80.87674401
_cell_angle_gamma 13.80010186
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrFe4
_chemical_formula_sum 'Cr1 Fe4'
_cell_volume 57.25187645
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.40036400 0.40036400 0.59963600 1
Fe Fe2 1 0.80023600 0.80023600 0.19976400 1
Fe Fe3 1 0.19976400 0.19976400 0.80023600 1
Fe Fe4 1 0.59963600 0.59963600 0.40036400 1
|
# generated using pymatgen
data_CrFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85085000
_cell_length_b 3.99425600
_cell_length_c 20.11126800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrFe4
_chemical_formula_sum 'Cr4 Fe16'
_cell_volume 229.00750550
_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 0.00000000 0.00000000 0.00000000 1.0
Cr Cr1 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr2 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr3 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe4 1 0.50000000 0.00000000 0.09963600 1.0
Fe Fe5 1 0.00000000 0.00000000 0.19976400 1.0
Fe Fe6 1 0.50000000 0.00000000 0.30023600 1.0
Fe Fe7 1 0.00000000 0.00000000 0.40036400 1.0
Fe Fe8 1 0.50000000 0.50000000 0.59963600 1.0
Fe Fe9 1 0.00000000 0.50000000 0.69976400 1.0
Fe Fe10 1 0.50000000 0.50000000 0.80023600 1.0
Fe Fe11 1 0.00000000 0.50000000 0.90036400 1.0
Fe Fe12 1 0.00000000 0.00000000 0.59963600 1.0
Fe Fe13 1 0.50000000 0.00000000 0.69976400 1.0
Fe Fe14 1 0.00000000 0.00000000 0.80023600 1.0
Fe Fe15 1 0.50000000 0.00000000 0.90036400 1.0
Fe Fe16 1 0.00000000 0.50000000 0.09963600 1.0
Fe Fe17 1 0.50000000 0.50000000 0.19976400 1.0
Fe Fe18 1 0.00000000 0.50000000 0.30023600 1.0
Fe Fe19 1 0.50000000 0.50000000 0.40036400 1.0
|
[
[
0,
0,
0
],
[
0.6521850193205173,
0.9228953907765124,
7.9721294610244575
],
[
1.303568580394275,
1.8446566522800085,
5.778300857903629
],
[
0.32541159594654817,
0.460484146534352,
3.977741429429444
],
[
0.9767951570203062,
1.382245408037848,
1.7839128263086164
]
] |
[
[
2.4454719143727734,
0,
-0.20005948410879767
],
[
-0.81649173803195,
2.30514079881436,
-0.2000594885581281
],
[
0,
0,
10.15616126
]
] |
[
24,
26,
26,
26,
26
] |
[
1,
1,
1
] | 0.029948
| 0
| 0.029948
| 69
| 69
|
[
"Cr",
"Fe"
] |
mp-996962
|
mp-996962
|
LiAgO2
|
# generated using pymatgen
data_LiAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76846500
_cell_length_b 4.77505900
_cell_length_c 5.40112942
_cell_angle_alpha 82.27600732
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAgO2
_chemical_formula_sum 'Li2 Ag2 O4'
_cell_volume 96.30957714
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.50000000 1
Li Li1 1 0.50000000 0.50000000 0.00000000 1
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.30861300 0.24743400 0.74871200 1
O O5 1 0.69138700 0.75256600 0.25128800 1
O O6 1 0.19138700 0.24743400 0.24871200 1
O O7 1 0.80861300 0.75256600 0.75128800 1
|
# generated using pymatgen
data_LiAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77505900
_cell_length_b 3.76846500
_cell_length_c 5.40112942
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.72399268
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAgO2
_chemical_formula_sum 'Li2 Ag2 O4'
_cell_volume 96.30957723
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.50000000 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag3 1 0.00000000 0.50000000 0.50000000 1.0
O O4 1 0.75256600 0.69138700 0.74871200 1.0
O O5 1 0.24743400 0.30861300 0.25128800 1.0
O O6 1 0.75256600 0.80861300 0.24871200 1.0
O O7 1 0.24743400 0.19138700 0.75128800 1.0
|
[
[
3.768465,
2.365867459043806,
2.379678001631058
],
[
1.8842324999999998,
2.365867459043806,
5.080242711631058
],
[
0,
0,
0
],
[
1.8842325,
0,
2.70056471
],
[
2.6054677109549997,
3.560942820365521,
3.560913557166278
],
[
1.1629972890449998,
1.1707920977220903,
1.1984424460958383
],
[
3.047229789045,
3.560942820365521,
0.8603488471662777
],
[
0.721235210954999,
1.1707920977220903,
3.899007156095838
]
] |
[
[
3.768465,
0,
2.3075192999744153e-16
],
[
-2.8973520109248787e-16,
4.731734918087612,
-0.6417734167378841
],
[
0,
0,
5.40112942
]
] |
[
3,
3,
47,
47,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.1068
| 0.5349
| 0
| 14
| 14
|
[
"Ag",
"Li",
"O"
] |
mp-977126
|
mp-977126
|
Li3Ag
|
# generated using pymatgen
data_Li3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81477536
_cell_length_b 5.81477536
_cell_length_c 4.70364400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999277
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ag
_chemical_formula_sum 'Li6 Ag2'
_cell_volume 137.73077501
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17078900 0.34157800 0.25000000 1
Li Li1 1 0.65842200 0.82921100 0.25000000 1
Li Li2 1 0.17078900 0.82921100 0.25000000 1
Li Li3 1 0.82921100 0.65842200 0.75000000 1
Li Li4 1 0.34157800 0.17078900 0.75000000 1
Li Li5 1 0.82921100 0.17078900 0.75000000 1
Ag Ag6 1 0.33333300 0.66666700 0.75000000 1
Ag Ag7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Li3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81477536
_cell_length_b 5.81477536
_cell_length_c 4.70364400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ag
_chemical_formula_sum 'Li6 Ag2'
_cell_volume 137.73076475
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17078900 0.34157800 0.25000000 1.0
Li Li1 1 0.65842200 0.82921100 0.25000000 1.0
Li Li2 1 0.17078900 0.82921100 0.25000000 1.0
Li Li3 1 0.82921100 0.65842200 0.75000000 1.0
Li Li4 1 0.34157800 0.17078900 0.75000000 1.0
Li Li5 1 0.82921100 0.17078900 0.75000000 1.0
Ag Ag6 1 0.33333333 0.66666667 0.75000000 1.0
Ag Ag7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
3.5277330000000013,
4.175693941468456,
-1.417738703480984
],
[
3.527733,
1.7200992089334468,
-2.170546739224535e-7
],
[
3.5277330000000013,
4.175693941468456,
1.4177376496418965
],
[
1.1759110000000002,
0.8600496044667236,
4.325125748034102
],
[
1.1759110000000013,
3.3156443370017326,
2.9073872616077936
],
[
1.1759110000000002,
0.8600496044667236,
1.4896493949112228
],
[
1.1759110000000013,
3.3571623639567862,
-4.2363125447983886e-7
],
[
3.527733,
1.6785811819783927,
2.9073874681843734
]
] |
[
[
4.703644,
0,
2.8801512844643265e-16
],
[
1.9279690115790832e-15,
5.035743545935179,
-2.9073883154468816
],
[
0,
0,
5.8147753600000005
]
] |
[
3,
3,
3,
3,
3,
3,
47,
47
] |
[
1,
1,
1
] | -0.149234
| 0
| 0.007788
| 194
| 194
|
[
"Li",
"Ag"
] |
mp-1094604
|
mp-1094604
|
LiMg2
|
# generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91768776
_cell_length_b 5.91768776
_cell_length_c 7.43610214
_cell_angle_alpha 75.56927825
_cell_angle_beta 75.56927825
_cell_angle_gamma 31.31323551
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li2 Mg4'
_cell_volume 130.72557079
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61111600 0.61111600 0.27749100 1
Li Li1 1 0.94466000 0.94466000 0.61095200 1
Mg Mg2 1 0.00005200 0.00005200 0.00127300 1
Mg Mg3 1 0.33303100 0.33303100 0.33514100 1
Mg Mg4 1 0.66610900 0.66610900 0.66512300 1
Mg Mg5 1 0.27836500 0.27836500 0.94335300 1
|
# generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.39624000
_cell_length_b 3.19403000
_cell_length_c 7.43610214
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.99958636
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li4 Mg8'
_cell_volume 261.45114137
_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 0.61111600 0.00000000 0.72250900 1.0
Li Li1 1 0.94466000 0.00000000 0.38904800 1.0
Li Li2 1 0.11111600 0.50000000 0.72250900 1.0
Li Li3 1 0.44466000 0.50000000 0.38904800 1.0
Mg Mg4 1 0.50005200 0.50000000 0.99872700 1.0
Mg Mg5 1 0.83303100 0.50000000 0.66485900 1.0
Mg Mg6 1 0.66610900 0.00000000 0.33487700 1.0
Mg Mg7 1 0.77836500 0.50000000 0.05664700 1.0
Mg Mg8 1 0.00005200 0.00000000 0.99872700 1.0
Mg Mg9 1 0.33303100 0.00000000 0.66485900 1.0
Mg Mg10 1 0.16610900 0.50000000 0.33487700 1.0
Mg Mg11 1 0.27836500 0.00000000 0.05664700 1.0
|
[
[
-1.6201466813808867e-15,
4.280813228136737,
0.9164440952972394
],
[
-3.0591671020037506e-16,
0.6091796115167657,
4.37987700335567
],
[
1.5970149994935166,
5.50339950160075,
-1.4651227102139224
],
[
1.5970149994935183,
1.8379853732443678,
1.9996702326826714
],
[
-1.4521570653077826e-15,
3.675453373128757,
3.9611162401957767
],
[
1.5970149994935183,
2.4397456306201493,
6.36116026871619
]
] |
[
[
3.194029998987039,
0,
1.9557793073200505e-16
],
[
-1.597014999493522,
5.503971914679877,
-1.4747422414312512
],
[
0,
0,
7.43610214
]
] |
[
3,
3,
12,
12,
12,
12
] |
[
1,
1,
1
] | -0.023355
| 0
| 0.034008
| 8
| 8
|
[
"Li",
"Mg"
] |
mp-753515
|
mp-753515
|
Sb3O4F
|
# generated using pymatgen
data_Sb3O4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.31623088
_cell_length_b 9.31623088
_cell_length_c 5.66185830
_cell_angle_alpha 78.29979542
_cell_angle_beta 78.29979542
_cell_angle_gamma 34.04998201
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb3O4F
_chemical_formula_sum 'Sb6 O8 F2'
_cell_volume 268.88619839
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.94813900 0.36631200 0.71306700 1
Sb Sb1 1 0.30971900 0.68621200 0.74497800 1
Sb Sb2 1 0.36631200 0.94813900 0.21306700 1
Sb Sb3 1 0.68621200 0.30971900 0.24497800 1
Sb Sb4 1 0.63705900 0.03856400 0.78244100 1
Sb Sb5 1 0.03856400 0.63705900 0.28244100 1
O O6 1 0.64731700 0.47731200 0.86589200 1
O O7 1 0.05437400 0.16605100 0.44778300 1
O O8 1 0.83394900 0.94562600 0.05221700 1
O O9 1 0.47731200 0.64731700 0.36589200 1
O O10 1 0.51492200 0.34878400 0.62535000 1
O O11 1 0.16605100 0.05437400 0.94778300 1
O O12 1 0.94562600 0.83394900 0.55221700 1
O O13 1 0.34878400 0.51492200 0.12535000 1
F F14 1 0.50000000 0.00000000 0.50000000 1
F F15 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Sb3O4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.81593399
_cell_length_b 5.45537600
_cell_length_c 5.66185830
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.24456436
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb3O4F
_chemical_formula_sum 'Sb12 O16 F4'
_cell_volume 537.77239579
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.15722550 0.20908650 0.28693300 1.0
Sb Sb1 1 0.49796550 0.18824650 0.25502200 1.0
Sb Sb2 1 0.15722550 0.79091350 0.78693300 1.0
Sb Sb3 1 0.49796550 0.81175350 0.75502200 1.0
Sb Sb4 1 0.33781150 0.70075250 0.21755900 1.0
Sb Sb5 1 0.33781150 0.29924750 0.71755900 1.0
Sb Sb6 1 0.65722550 0.70908650 0.28693300 1.0
Sb Sb7 1 0.99796550 0.68824650 0.25502200 1.0
Sb Sb8 1 0.65722550 0.29091350 0.78693300 1.0
Sb Sb9 1 0.99796550 0.31175350 0.75502200 1.0
Sb Sb10 1 0.83781150 0.20075250 0.21755900 1.0
Sb Sb11 1 0.83781150 0.79924750 0.71755900 1.0
O O12 1 0.06231450 0.41499750 0.13410800 1.0
O O13 1 0.11021250 0.05583850 0.55221700 1.0
O O14 1 0.38978750 0.55583850 0.94778300 1.0
O O15 1 0.06231450 0.58500250 0.63410800 1.0
O O16 1 0.43185300 0.91693100 0.37465000 1.0
O O17 1 0.11021250 0.94416150 0.05221700 1.0
O O18 1 0.38978750 0.44416150 0.44778300 1.0
O O19 1 0.43185300 0.08306900 0.87465000 1.0
O O20 1 0.56231450 0.91499750 0.13410800 1.0
O O21 1 0.61021250 0.55583850 0.55221700 1.0
O O22 1 0.88978750 0.05583850 0.94778300 1.0
O O23 1 0.56231450 0.08500250 0.63410800 1.0
O O24 1 0.93185300 0.41693100 0.37465000 1.0
O O25 1 0.61021250 0.44416150 0.05221700 1.0
O O26 1 0.88978750 0.94416150 0.44778300 1.0
O O27 1 0.93185300 0.58306900 0.87465000 1.0
F F28 1 0.25000000 0.75000000 0.50000000 1.0
F F29 1 0.25000000 0.25000000 0.00000000 1.0
F F30 1 0.75000000 0.25000000 0.50000000 1.0
F F31 1 0.75000000 0.75000000 0.00000000 1.0
|
[
[
3.054810790372359,
3.945441065550188,
4.555835976337229
],
[
1.3748953118599856,
4.122006479238905,
-1.318660765053544
],
[
0.1956128852317658,
1.1789120678892475,
6.0592588722512915
],
[
3.514587597290567,
1.355477481577964,
-1.3459364883174623
],
[
4.740054125619631,
4.329291430917649,
0.5879178853702138
],
[
1.7939108351208692,
1.562762433256708,
2.1179641269146057
],
[
2.4220707352682096,
4.791030653685255,
6.326089355473601
],
[
4.192701777636713,
2.4776093083192183,
5.416524275465694
],
[
0.2652729951987057,
0.28891968934172346,
1.906725936703167
],
[
1.71106232430639,
2.0245016560243143,
7.171720108108681
],
[
3.1770816818511336,
3.4600978173745394,
-0.4884331488909811
],
[
4.599453502903112,
5.24413830598016,
4.664059259807212
],
[
0.6720247204651044,
3.0554486870026634,
1.1542609210446872
],
[
2.486244725483749,
0.6935688197135977,
0.3510209492233112
],
[
-0.17578965946147584,
2.766528997660941,
4.084029076246873
],
[
2.2565735895894323,
5.533057995321882,
2.7113062345020613
]
] |
[
[
5.216305817024768,
0,
-1.5972729559833676
],
[
-0.3515793189229517,
5.533057995321882,
-1.1481727275062552
],
[
0,
0,
9.31623088
]
] |
[
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -1.858393
| 2.3861
| 0.061928
| 9
| 9
|
[
"F",
"O",
"Sb"
] |
mp-3053
|
mp-3053
|
DyAlNi
|
# generated using pymatgen
data_DyAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93116974
_cell_length_b 6.93116974
_cell_length_c 3.91543800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999754
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAlNi
_chemical_formula_sum 'Dy3 Al3 Ni3'
_cell_volume 162.90111739
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.58286200 0.50000000 1
Dy Dy1 1 0.41713800 0.41713800 0.50000000 1
Dy Dy2 1 0.58286200 0.00000000 0.50000000 1
Al Al3 1 0.76534100 0.76534100 0.00000000 1
Al Al4 1 0.23465900 0.00000000 0.00000000 1
Al Al5 1 0.00000000 0.23465900 0.00000000 1
Ni Ni6 1 0.33333300 0.66666700 0.00000000 1
Ni Ni7 1 0.66666700 0.33333300 0.00000000 1
Ni Ni8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_DyAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93116974
_cell_length_b 6.93116974
_cell_length_c 3.91543800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAlNi
_chemical_formula_sum 'Dy3 Al3 Ni3'
_cell_volume 162.90111326
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.58286200 0.50000000 1.0
Dy Dy1 1 0.41713800 0.41713800 0.50000000 1.0
Dy Dy2 1 0.58286200 0.00000000 0.50000000 1.0
Al Al3 1 0.76534100 0.76534100 0.00000000 1.0
Al Al4 1 0.23465900 0.00000000 0.00000000 1.0
Al Al5 1 0.00000000 0.23465900 0.00000000 1.0
Ni Ni6 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni7 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.957719,
4.424778751132127e-16,
4.03991545699588
],
[
1.9577190000000013,
3.498669501626935,
4.911211861286338
],
[
1.9577190000000009,
2.5038997199502733,
1.4456270339968782
],
[
5.392756823410614e-16,
1.4085568909660855,
6.11793899951414
],
[
1.7588491811462188e-15,
4.594012330611123,
2.652353992746296
],
[
3.915438,
6.018651003524564e-17,
1.62646136001866
],
[
3.9154380000000013,
4.001712814384807,
-1.7181393648044493e-7
],
[
3.915438000000001,
2.0008564071924027,
3.465584784093032
],
[
1.957719,
0,
1.1987571534899785e-16
]
] |
[
[
3.915438,
0,
2.397514306979957e-16
],
[
2.2981248634872806e-15,
6.002569221577209,
-3.4655851277209035
],
[
0,
0,
6.93116974
]
] |
[
66,
66,
66,
13,
13,
13,
28,
28,
28
] |
[
1,
1,
1
] | -0.606993
| 0
| 0
| 189
| 189
|
[
"Dy",
"Al",
"Ni"
] |
mp-1026927
|
mp-1026927
|
Mo3W(SeS)4
|
# generated using pymatgen
data_Mo3W(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25232246
_cell_length_b 3.25232246
_cell_length_c 36.85370700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000928
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(SeS)4
_chemical_formula_sum 'Mo3 W1 Se4 S4'
_cell_volume 337.59730063
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.09389800 1
Mo Mo1 1 0.33333300 0.66666700 0.28181600 1
Mo Mo2 1 0.33333300 0.66666700 0.65754400 1
W W3 1 0.00000000 0.00000000 0.46966100 1
Se Se4 1 0.00000000 0.00000000 0.70364900 1
Se Se5 1 0.33333300 0.66666700 0.04779700 1
Se Se6 1 0.33333300 0.66666700 0.14003100 1
Se Se7 1 0.00000000 0.00000000 0.61144300 1
S S8 1 0.00000000 0.00000000 0.32375200 1
S S9 1 0.33333300 0.66666700 0.42761400 1
S S10 1 0.33333300 0.66666700 0.51169000 1
S S11 1 0.00000000 0.00000000 0.23985400 1
|
# generated using pymatgen
data_Mo3W(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25232246
_cell_length_b 3.25232246
_cell_length_c 36.85370700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(SeS)4
_chemical_formula_sum 'Mo3 W1 Se4 S4'
_cell_volume 337.59733299
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.09389800 1.0
Mo Mo1 1 0.33333333 0.66666667 0.28181600 1.0
Mo Mo2 1 0.33333333 0.66666667 0.65754400 1.0
W W3 1 0.00000000 0.00000000 0.46966100 1.0
Se Se4 1 0.00000000 0.00000000 0.70364900 1.0
Se Se5 1 0.33333333 0.66666667 0.04779700 1.0
Se Se6 1 0.33333333 0.66666667 0.14003100 1.0
Se Se7 1 0.00000000 0.00000000 0.61144300 1.0
S S8 1 0.00000000 0.00000000 0.32375200 1.0
S S9 1 0.33333333 0.66666667 0.42761400 1.0
S S10 1 0.33333333 0.66666667 0.51169000 1.0
S S11 1 0.00000000 0.00000000 0.23985400 1.0
|
[
[
0,
0,
33.393217620114
],
[
1.6261610019029917,
0.9388646677835184,
26.467742708087997
],
[
1.6261610019029917,
0.9388646677835184,
12.620773084392
],
[
0,
0,
19.544958116673
],
[
0,
0,
10.921632923157
],
[
1.6261610019029917,
0.9388646677835184,
35.092210366521
],
[
1.6261610019029917,
0.9388646677835184,
31.693045555083
],
[
0,
0,
14.319765830799001
],
[
0,
0,
24.922245651336
],
[
1.6261610019029917,
0.9388646677835184,
21.094545934902
],
[
1.6261610019029917,
0.9388646677835184,
17.996033665170003
],
[
0,
0,
28.014197961222
]
] |
[
[
3.252322003805984,
0,
9.213078410119612e-16
],
[
-1.6261610019029926,
2.8165940033505548,
1.9914731452170228e-16
],
[
0,
0,
36.853707
]
] |
[
42,
42,
42,
74,
34,
34,
34,
34,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.068925
| 0.6972
| 0.058948
| 156
| 156
|
[
"Mo",
"S",
"Se",
"W"
] |
mp-1223946
|
mp-1223946
|
Hf2Ga3Ni
|
# generated using pymatgen
data_Hf2Ga3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15484300
_cell_length_b 5.34473456
_cell_length_c 5.29614507
_cell_angle_alpha 92.18536131
_cell_angle_beta 113.09466881
_cell_angle_gamma 67.12726587
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Ga3Ni
_chemical_formula_sum 'Hf2 Ga3 Ni1'
_cell_volume 98.76607487
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74332000 0.71837900 0.20502000 1
Hf Hf1 1 0.24619000 0.29751200 0.78989200 1
Ga Ga2 1 0.47358500 0.67231800 0.61948700 1
Ga Ga3 1 0.04028800 0.13709200 0.21766900 1
Ga Ga4 1 0.94393700 0.89534600 0.78321900 1
Ni Ni5 1 0.55268000 0.27935300 0.38471300 1
|
# generated using pymatgen
data_Hf2Ga3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.74340281
_cell_length_b 4.15484300
_cell_length_c 6.44293587
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.77007894
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Ga3Ni
_chemical_formula_sum 'Hf4 Ga6 Ni2'
_cell_volume 197.53214972
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46169950 0.00000000 0.71837900 1.0
Hf Hf1 1 0.54370200 0.00000000 0.29751200 1.0
Hf Hf2 1 0.96169950 0.50000000 0.71837900 1.0
Hf Hf3 1 0.04370200 0.50000000 0.29751200 1.0
Ga Ga4 1 0.64590250 0.50000000 0.67231800 1.0
Ga Ga5 1 0.17738050 0.00000000 0.13709200 1.0
Ga Ga6 1 0.83928250 0.00000000 0.89534600 1.0
Ga Ga7 1 0.14590250 0.00000000 0.67231800 1.0
Ga Ga8 1 0.67738050 0.50000000 0.13709200 1.0
Ga Ga9 1 0.33928250 0.50000000 0.89534600 1.0
Ni Ni10 1 0.33203300 0.50000000 0.27935300 1.0
Ni Ni11 1 0.83203300 0.00000000 0.27935300 1.0
|
[
[
3.086040831458357,
3.8375049260729592,
3.3740860164153994
],
[
2.429865772276254,
1.0142273830880495,
4.9295278725090865
],
[
1.18966805769445,
1.8368015697687996,
2.524648695273384
],
[
1.976645029753451,
3.776446031748703,
6.00388351659659
],
[
3.5724583461535535,
1.0464390995736026,
2.2210328253698517
],
[
4.2056853280681,
2.970095969016394,
6.064723152257635
]
] |
[
[
3.828149677802382,
0,
1.614927366475197
],
[
1.6586381106656731,
4.827171659756169,
1.4129720996654518
],
[
0,
0,
5.34473456
]
] |
[
72,
72,
31,
31,
31,
28
] |
[
1,
1,
1
] | -0.51632
| 0
| 0.030864
| 8
| 8
|
[
"Ga",
"Hf",
"Ni"
] |
mp-1094676
|
mp-1094676
|
Mg3Bi
|
# generated using pymatgen
data_Mg3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67393114
_cell_length_b 5.67393114
_cell_length_c 5.67393114
_cell_angle_alpha 131.80046273
_cell_angle_beta 131.80046273
_cell_angle_gamma 70.54435746
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Bi
_chemical_formula_sum 'Mg3 Bi1'
_cell_volume 99.45817969
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.00000000 1
Mg Mg1 1 0.25000000 0.75000000 0.50000000 1
Mg Mg2 1 0.75000000 0.25000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Mg3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63363600
_cell_length_b 4.63363600
_cell_length_c 9.26460000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Bi
_chemical_formula_sum 'Mg6 Bi2'
_cell_volume 198.91635936
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.50000000 0.75000000 1.0
Mg Mg2 1 0.50000000 0.00000000 0.75000000 1.0
Mg Mg3 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg4 1 0.50000000 0.00000000 0.25000000 1.0
Mg Mg5 1 0.00000000 0.50000000 0.25000000 1.0
Bi Bi6 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.6917043887089633,
2.0721054789318907,
-1.8920376411246322
],
[
0.4226821102947337,
3.1081582183978362,
0.9449279289530507
],
[
2.9607266671231924,
1.0360527394659453,
0.944927928797684
],
[
0,
0,
0
]
] |
[
[
4.229748945537422,
0,
-1.8920376412799993
],
[
-0.8463401681194959,
4.144210957863781,
-1.8920376409692654
],
[
0,
0,
5.67393114
]
] |
[
12,
12,
12,
83
] |
[
1,
1,
1
] | -0.06797
| 0
| 0.064224
| 139
| 139
|
[
"Bi",
"Mg"
] |
mp-510409
|
mp-510409
|
TiSiNi
|
# generated using pymatgen
data_TiSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65718900
_cell_length_b 6.14702400
_cell_length_c 7.01542600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSiNi
_chemical_formula_sum 'Ti4 Si4 Ni4'
_cell_volume 157.71258915
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.52266000 0.31933100 1
Ti Ti1 1 0.75000000 0.97734000 0.81933100 1
Ti Ti2 1 0.75000000 0.47734000 0.68066900 1
Ti Ti3 1 0.25000000 0.02266000 0.18066900 1
Si Si4 1 0.75000000 0.73390800 0.12214000 1
Si Si5 1 0.25000000 0.26609200 0.87786000 1
Si Si6 1 0.25000000 0.76609200 0.62214000 1
Si Si7 1 0.75000000 0.23390800 0.37786000 1
Ni Ni8 1 0.75000000 0.35870600 0.06012000 1
Ni Ni9 1 0.75000000 0.85870600 0.43988000 1
Ni Ni10 1 0.25000000 0.64129400 0.93988000 1
Ni Ni11 1 0.25000000 0.14129400 0.56012000 1
|
# generated using pymatgen
data_TiSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65718900
_cell_length_b 6.14702400
_cell_length_c 7.01542600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSiNi
_chemical_formula_sum 'Ti4 Si4 Ni4'
_cell_volume 157.71258915
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.52266000 0.68066900 1.0
Ti Ti1 1 0.75000000 0.97734000 0.18066900 1.0
Ti Ti2 1 0.75000000 0.47734000 0.31933100 1.0
Ti Ti3 1 0.25000000 0.02266000 0.81933100 1.0
Si Si4 1 0.75000000 0.73390800 0.87786000 1.0
Si Si5 1 0.25000000 0.26609200 0.12214000 1.0
Si Si6 1 0.25000000 0.76609200 0.37786000 1.0
Si Si7 1 0.75000000 0.23390800 0.62214000 1.0
Ni Ni8 1 0.75000000 0.35870600 0.93988000 1.0
Ni Ni9 1 0.75000000 0.85870600 0.56012000 1.0
Ni Ni10 1 0.25000000 0.64129400 0.06012000 1.0
Ni Ni11 1 0.25000000 0.14129400 0.43988000 1.0
|
[
[
0.9142972499999997,
3.21280356384,
2.240243000006
],
[
2.7428917499999996,
6.0077324361599995,
5.747956000006001
],
[
2.74289175,
2.93422043616,
4.775182999994
],
[
0.91429725,
0.13929156384,
1.267469999994
],
[
2.7428917499999996,
4.511350089792,
0.8568641316400004
],
[
0.9142972499999998,
1.635673910208,
6.15856186836
],
[
0.9142972499999996,
4.709185910208,
4.36457713164
],
[
2.74289175,
1.437838089792,
2.6508488683599998
],
[
2.74289175,
2.2049743909440003,
0.42176741112000027
],
[
2.7428917499999996,
5.278486390944,
3.0859455888800005
],
[
0.9142972499999997,
3.942049609056,
6.59365858888
],
[
0.91429725,
0.868537609056,
3.9294804111199997
]
] |
[
[
3.657189,
0,
2.2393824013634545e-16
],
[
-3.76396663294098e-16,
6.147024,
3.76396663294098e-16
],
[
0,
0,
7.015426
]
] |
[
22,
22,
22,
22,
14,
14,
14,
14,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.821397
| 0
| 0
| 62
| 62
|
[
"Ti",
"Si",
"Ni"
] |
mp-6944
|
mp-6944
|
LiTiO2
|
# generated using pymatgen
data_LiTiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93215638
_cell_length_b 5.93215638
_cell_length_c 5.93215638
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiO2
_chemical_formula_sum 'Li4 Ti4 O8'
_cell_volume 147.61237726
_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 0.12500000 0.62500000 0.62500000 1
Li Li1 1 0.62500000 0.62500000 0.12500000 1
Li Li2 1 0.62500000 0.12500000 0.62500000 1
Li Li3 1 0.62500000 0.62500000 0.62500000 1
Ti Ti4 1 0.12500000 0.12500000 0.62500000 1
Ti Ti5 1 0.12500000 0.62500000 0.12500000 1
Ti Ti6 1 0.62500000 0.12500000 0.12500000 1
Ti Ti7 1 0.12500000 0.12500000 0.12500000 1
O O8 1 0.37063500 0.88809400 0.37063500 1
O O9 1 0.87936500 0.87936500 0.87936500 1
O O10 1 0.37063500 0.37063500 0.88809400 1
O O11 1 0.88809400 0.37063500 0.37063500 1
O O12 1 0.37063500 0.37063500 0.37063500 1
O O13 1 0.36190600 0.87936500 0.87936500 1
O O14 1 0.87936500 0.36190600 0.87936500 1
O O15 1 0.87936500 0.87936500 0.36190600 1
|
# generated using pymatgen
data_LiTiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38933601
_cell_length_b 8.38933601
_cell_length_c 8.38933601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiO2
_chemical_formula_sum 'Li16 Ti16 O32'
_cell_volume 590.44951045
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.37500000 0.62500000 0.87500000 1.0
Li Li1 1 0.12500000 0.87500000 0.87500000 1.0
Li Li2 1 0.37500000 0.37500000 0.12500000 1.0
Li Li3 1 0.12500000 0.12500000 0.12500000 1.0
Li Li4 1 0.37500000 0.12500000 0.37500000 1.0
Li Li5 1 0.12500000 0.37500000 0.37500000 1.0
Li Li6 1 0.37500000 0.87500000 0.62500000 1.0
Li Li7 1 0.12500000 0.62500000 0.62500000 1.0
Li Li8 1 0.87500000 0.62500000 0.37500000 1.0
Li Li9 1 0.62500000 0.87500000 0.37500000 1.0
Li Li10 1 0.87500000 0.37500000 0.62500000 1.0
Li Li11 1 0.62500000 0.12500000 0.62500000 1.0
Li Li12 1 0.87500000 0.12500000 0.87500000 1.0
Li Li13 1 0.62500000 0.37500000 0.87500000 1.0
Li Li14 1 0.87500000 0.87500000 0.12500000 1.0
Li Li15 1 0.62500000 0.62500000 0.12500000 1.0
Ti Ti16 1 0.12500000 0.37500000 0.87500000 1.0
Ti Ti17 1 0.37500000 0.37500000 0.62500000 1.0
Ti Ti18 1 0.37500000 0.12500000 0.87500000 1.0
Ti Ti19 1 0.12500000 0.12500000 0.62500000 1.0
Ti Ti20 1 0.12500000 0.87500000 0.37500000 1.0
Ti Ti21 1 0.37500000 0.87500000 0.12500000 1.0
Ti Ti22 1 0.37500000 0.62500000 0.37500000 1.0
Ti Ti23 1 0.12500000 0.62500000 0.12500000 1.0
Ti Ti24 1 0.62500000 0.37500000 0.37500000 1.0
Ti Ti25 1 0.87500000 0.37500000 0.12500000 1.0
Ti Ti26 1 0.87500000 0.12500000 0.37500000 1.0
Ti Ti27 1 0.62500000 0.12500000 0.12500000 1.0
Ti Ti28 1 0.62500000 0.87500000 0.87500000 1.0
Ti Ti29 1 0.87500000 0.87500000 0.62500000 1.0
Ti Ti30 1 0.87500000 0.62500000 0.87500000 1.0
Ti Ti31 1 0.62500000 0.62500000 0.62500000 1.0
O O32 1 0.12936467 0.12936467 0.87063533 1.0
O O33 1 0.37936467 0.37936467 0.37936467 1.0
O O34 1 0.37063533 0.62936467 0.12936467 1.0
O O35 1 0.12936467 0.87063533 0.12936467 1.0
O O36 1 0.37063533 0.37063533 0.87063533 1.0
O O37 1 0.12063533 0.37936467 0.12063533 1.0
O O38 1 0.12063533 0.12063533 0.37936467 1.0
O O39 1 0.37936467 0.12063533 0.12063533 1.0
O O40 1 0.12936467 0.62936467 0.37063533 1.0
O O41 1 0.37936467 0.87936467 0.87936467 1.0
O O42 1 0.37063533 0.12936467 0.62936467 1.0
O O43 1 0.12936467 0.37063533 0.62936467 1.0
O O44 1 0.37063533 0.87063533 0.37063533 1.0
O O45 1 0.12063533 0.87936467 0.62063533 1.0
O O46 1 0.12063533 0.62063533 0.87936467 1.0
O O47 1 0.37936467 0.62063533 0.62063533 1.0
O O48 1 0.62936467 0.12936467 0.37063533 1.0
O O49 1 0.87936467 0.37936467 0.87936467 1.0
O O50 1 0.87063533 0.62936467 0.62936467 1.0
O O51 1 0.62936467 0.87063533 0.62936467 1.0
O O52 1 0.87063533 0.37063533 0.37063533 1.0
O O53 1 0.62063533 0.37936467 0.62063533 1.0
O O54 1 0.62063533 0.12063533 0.87936467 1.0
O O55 1 0.87936467 0.12063533 0.62063533 1.0
O O56 1 0.62936467 0.62936467 0.87063533 1.0
O O57 1 0.87936467 0.87936467 0.37936467 1.0
O O58 1 0.87063533 0.12936467 0.12936467 1.0
O O59 1 0.62936467 0.37063533 0.12936467 1.0
O O60 1 0.87063533 0.87063533 0.87063533 1.0
O O61 1 0.62063533 0.87936467 0.12063533 1.0
O O62 1 0.62063533 0.62063533 0.37936467 1.0
O O63 1 0.87936467 0.62063533 0.12063533 1.0
|
[
[
2.568699062150966,
1.816344525674473,
7.415195474999999
],
[
3.424932082867955,
4.238137226573771,
5.932156379999998
],
[
2.568699062150966,
1.816344525674473,
4.449117284999999
],
[
5.137398124301934,
1.816344525674473,
5.932156379999998
],
[
5.137398124301934,
1.816344525674473,
8.89823457
],
[
5.993631145018922,
4.238137226573771,
10.381273664999998
],
[
5.993631145018922,
4.238137226573771,
7.415195474999999
],
[
3.424932082867955,
4.238137226573771,
8.89823457
],
[
4.311059623270257,
3.0483831264029724,
7.466980234119209
],
[
3.4847313970348295,
0.5843059249459733,
2.966078189999998
],
[
3.424928657935873,
0.5420262679736724,
5.932156379999999
],
[
4.311059623270257,
3.0483831264029724,
4.397332525880789
],
[
1.652666727267102,
3.048383126402973,
5.932156379999999
],
[
0.8263385010316746,
0.5843059249459739,
4.500902044119209
],
[
0.8263385010316746,
0.5843059249459739,
1.4312543358807877
],
[
1.7124694663660582,
3.0906627833752722,
2.9660781899999966
]
] |
[
[
5.137398124301934,
0,
2.9660781899999997
],
[
1.7124660414339767,
4.843585401798596,
2.9660781899999993
],
[
0,
0,
5.93215638
]
] |
[
3,
3,
3,
3,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.951235
| 0
| 0.028087
| 227
| 227
|
[
"Li",
"O",
"Ti"
] |
mp-10328
|
mp-10328
|
LaCrS3
|
# generated using pymatgen
data_LaCrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82887000
_cell_length_b 7.88366300
_cell_length_c 13.14069500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCrS3
_chemical_formula_sum 'La4 Cr4 S12'
_cell_volume 396.65872160
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.25000000 0.08690600 0.82849700 1
La La1 1 0.75000000 0.91309400 0.17150300 1
La La2 1 0.25000000 0.58690600 0.67150300 1
La La3 1 0.75000000 0.41309400 0.32849700 1
Cr Cr4 1 0.25000000 0.33842700 0.05247100 1
Cr Cr5 1 0.75000000 0.66157300 0.94752900 1
Cr Cr6 1 0.25000000 0.83842700 0.44752900 1
Cr Cr7 1 0.75000000 0.16157300 0.55247100 1
S S8 1 0.25000000 0.48881200 0.89570100 1
S S9 1 0.75000000 0.51118800 0.10429900 1
S S10 1 0.25000000 0.98881200 0.60429900 1
S S11 1 0.75000000 0.01118800 0.39570100 1
S S12 1 0.25000000 0.33664400 0.49464000 1
S S13 1 0.75000000 0.66335600 0.50536000 1
S S14 1 0.25000000 0.83664400 0.00536000 1
S S15 1 0.75000000 0.16335600 0.99464000 1
S S16 1 0.75000000 0.30424800 0.71294500 1
S S17 1 0.25000000 0.69575200 0.28705500 1
S S18 1 0.75000000 0.80424800 0.78705500 1
S S19 1 0.25000000 0.19575200 0.21294500 1
|
# generated using pymatgen
data_LaCrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82887000
_cell_length_b 7.88366300
_cell_length_c 13.14069500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCrS3
_chemical_formula_sum 'La4 Cr4 S12'
_cell_volume 396.65872160
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.25000000 0.58690600 0.32849700 1.0
La La1 1 0.75000000 0.41309400 0.67150300 1.0
La La2 1 0.25000000 0.08690600 0.17150300 1.0
La La3 1 0.75000000 0.91309400 0.82849700 1.0
Cr Cr4 1 0.25000000 0.83842700 0.55247100 1.0
Cr Cr5 1 0.75000000 0.16157300 0.44752900 1.0
Cr Cr6 1 0.25000000 0.33842700 0.94752900 1.0
Cr Cr7 1 0.75000000 0.66157300 0.05247100 1.0
S S8 1 0.25000000 0.98881200 0.39570100 1.0
S S9 1 0.75000000 0.01118800 0.60429900 1.0
S S10 1 0.25000000 0.48881200 0.10429900 1.0
S S11 1 0.75000000 0.51118800 0.89570100 1.0
S S12 1 0.25000000 0.83664400 0.99464000 1.0
S S13 1 0.75000000 0.16335600 0.00536000 1.0
S S14 1 0.25000000 0.33664400 0.50536000 1.0
S S15 1 0.75000000 0.66335600 0.49464000 1.0
S S16 1 0.75000000 0.80424800 0.21294500 1.0
S S17 1 0.25000000 0.19575200 0.78705500 1.0
S S18 1 0.75000000 0.30424800 0.28705500 1.0
S S19 1 0.25000000 0.69575200 0.71294500 1.0
|
[
[
0.9572175,
0.685137616678,
10.887026385415
],
[
2.8716524999999997,
7.198525383322,
2.2536686145850005
],
[
0.9572174999999997,
4.6269691166780005,
8.824016114585
],
[
2.8716525,
3.2566938833220003,
4.3166788854149996
],
[
0.9572174999999999,
2.668044418101,
0.6895054073450001
],
[
2.8716524999999997,
5.215618581899,
12.451189592654998
],
[
0.9572174999999996,
6.609875918101,
5.8808420926550005
],
[
2.8716525,
1.273787081899,
7.259852907345
],
[
0.9572174999999998,
3.8536290783560005,
11.770133652195
],
[
2.8716524999999997,
4.030033921644,
1.3705613478050003
],
[
0.9572174999999996,
7.795460578356001,
7.940908847805001
],
[
2.8716525,
0.08820242164400001,
5.199786152195
],
[
0.9572174999999999,
2.653987846972,
6.4999133748
],
[
2.8716524999999997,
5.2296751530279995,
6.640781625200001
],
[
0.9572174999999996,
6.595819346972001,
0.07043412520000046
],
[
2.8716525,
1.287843653028,
13.070260874799999
],
[
2.8716525,
2.3985887004240003,
9.368592796775001
],
[
0.9572174999999997,
5.4850742995760005,
3.7721022032250002
],
[
2.8716524999999997,
6.340420200424,
10.342449703224998
],
[
0.9572174999999999,
1.543242799576,
2.798245296775
]
] |
[
[
3.82887,
0,
2.3445066949256633e-16
],
[
-4.82735132925321e-16,
7.883663,
4.82735132925321e-16
],
[
0,
0,
13.140695
]
] |
[
57,
57,
57,
57,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.761056
| 0
| 0
| 62
| 62
|
[
"Cr",
"La",
"S"
] |
mp-1227879
|
mp-1227879
|
Ce10(NiSn)3
|
# generated using pymatgen
data_Ce10(NiSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70720912
_cell_length_b 8.36320006
_cell_length_c 7.97909428
_cell_angle_alpha 64.33964811
_cell_angle_beta 59.97015221
_cell_angle_gamma 55.69019968
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce10(NiSn)3
_chemical_formula_sum 'Ce10 Ni3 Sn3'
_cell_volume 406.15240457
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52971300 0.17625900 0.45776400 1
Ce Ce1 1 0.16373600 0.54223600 0.82374100 1
Ce Ce2 1 0.01977500 0.70935700 0.29064300 1
Ce Ce3 1 0.70958100 0.00022100 0.99977900 1
Ce Ce4 1 0.45776400 0.83626400 0.52971300 1
Ce Ce5 1 0.82374100 0.47028700 0.16373600 1
Ce Ce6 1 0.99977900 0.29041900 0.70958100 1
Ce Ce7 1 0.29064300 0.98022500 0.01977500 1
Ce Ce8 1 0.44242700 0.55757300 0.04921900 1
Ce Ce9 1 0.04921900 0.95078100 0.44242700 1
Ni Ni10 1 0.86478100 0.13521900 0.11561000 1
Ni Ni11 1 0.11561000 0.88439000 0.86478100 1
Ni Ni12 1 0.40666200 0.59333800 0.40666200 1
Sn Sn13 1 0.63891200 0.36108800 0.63891200 1
Sn Sn14 1 0.24382700 0.25617300 0.24382700 1
Sn Sn15 1 0.74382700 0.75617300 0.74382700 1
|
# generated using pymatgen
data_Ce10(NiSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.75114600
_cell_length_b 11.79307600
_cell_length_c 12.81348200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce10(NiSn)3
_chemical_formula_sum 'Ce40 Ni12 Sn12'
_cell_volume 1624.60961858
_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 0.18298850 0.99373850 0.35298600 1.0
Ce Ce1 1 0.81701150 0.99373850 0.35298600 1.0
Ce Ce2 1 0.00000000 0.65520900 0.36456600 1.0
Ce Ce3 1 0.00000000 0.35468000 0.35490100 1.0
Ce Ce4 1 0.31701150 0.99373850 0.14701400 1.0
Ce Ce5 1 0.68298850 0.99373850 0.14701400 1.0
Ce Ce6 1 0.50000000 0.35468000 0.14509900 1.0
Ce Ce7 1 0.50000000 0.65520900 0.13543400 1.0
Ce Ce8 1 0.69660400 0.74582300 0.00000000 1.0
Ce Ce9 1 0.30339600 0.74582300 0.00000000 1.0
Ce Ce10 1 0.18298850 0.49373850 0.85298600 1.0
Ce Ce11 1 0.81701150 0.49373850 0.85298600 1.0
Ce Ce12 1 0.00000000 0.15520900 0.86456600 1.0
Ce Ce13 1 0.00000000 0.85468000 0.85490100 1.0
Ce Ce14 1 0.31701150 0.49373850 0.64701400 1.0
Ce Ce15 1 0.68298850 0.49373850 0.64701400 1.0
Ce Ce16 1 0.50000000 0.85468000 0.64509900 1.0
Ce Ce17 1 0.50000000 0.15520900 0.63543400 1.0
Ce Ce18 1 0.69660400 0.24582300 0.50000000 1.0
Ce Ce19 1 0.30339600 0.24582300 0.50000000 1.0
Ce Ce20 1 0.68298850 0.49373850 0.35298600 1.0
Ce Ce21 1 0.31701150 0.49373850 0.35298600 1.0
Ce Ce22 1 0.50000000 0.15520900 0.36456600 1.0
Ce Ce23 1 0.50000000 0.85468000 0.35490100 1.0
Ce Ce24 1 0.81701150 0.49373850 0.14701400 1.0
Ce Ce25 1 0.18298850 0.49373850 0.14701400 1.0
Ce Ce26 1 0.00000000 0.85468000 0.14509900 1.0
Ce Ce27 1 0.00000000 0.15520900 0.13543400 1.0
Ce Ce28 1 0.19660400 0.24582300 0.00000000 1.0
Ce Ce29 1 0.80339600 0.24582300 0.00000000 1.0
Ce Ce30 1 0.68298850 0.99373850 0.85298600 1.0
Ce Ce31 1 0.31701150 0.99373850 0.85298600 1.0
Ce Ce32 1 0.50000000 0.65520900 0.86456600 1.0
Ce Ce33 1 0.50000000 0.35468000 0.85490100 1.0
Ce Ce34 1 0.81701150 0.99373850 0.64701400 1.0
Ce Ce35 1 0.18298850 0.99373850 0.64701400 1.0
Ce Ce36 1 0.00000000 0.35468000 0.64509900 1.0
Ce Ce37 1 0.00000000 0.65520900 0.63543400 1.0
Ce Ce38 1 0.19660400 0.74582300 0.50000000 1.0
Ce Ce39 1 0.80339600 0.74582300 0.50000000 1.0
Ni Ni40 1 0.87458550 0.99019550 0.00000000 1.0
Ni Ni41 1 0.12541450 0.99019550 0.00000000 1.0
Ni Ni42 1 0.50000000 0.90666200 0.00000000 1.0
Ni Ni43 1 0.87458550 0.49019550 0.50000000 1.0
Ni Ni44 1 0.12541450 0.49019550 0.50000000 1.0
Ni Ni45 1 0.50000000 0.40666200 0.50000000 1.0
Ni Ni46 1 0.37458550 0.49019550 0.00000000 1.0
Ni Ni47 1 0.62541450 0.49019550 0.00000000 1.0
Ni Ni48 1 0.00000000 0.40666200 0.00000000 1.0
Ni Ni49 1 0.37458550 0.99019550 0.50000000 1.0
Ni Ni50 1 0.62541450 0.99019550 0.50000000 1.0
Ni Ni51 1 0.00000000 0.90666200 0.50000000 1.0
Sn Sn52 1 0.50000000 0.13891200 0.00000000 1.0
Sn Sn53 1 0.25000000 0.74382700 0.25000000 1.0
Sn Sn54 1 0.25000000 0.24382700 0.25000000 1.0
Sn Sn55 1 0.50000000 0.63891200 0.50000000 1.0
Sn Sn56 1 0.25000000 0.24382700 0.75000000 1.0
Sn Sn57 1 0.25000000 0.74382700 0.75000000 1.0
Sn Sn58 1 0.00000000 0.63891200 0.00000000 1.0
Sn Sn59 1 0.75000000 0.24382700 0.25000000 1.0
Sn Sn60 1 0.75000000 0.74382700 0.25000000 1.0
Sn Sn61 1 0.00000000 0.13891200 0.50000000 1.0
Sn Sn62 1 0.75000000 0.74382700 0.75000000 1.0
Sn Sn63 1 0.75000000 0.24382700 0.75000000 1.0
|
[
[
2.466970644687364,
3.661380577473825,
2.2003540497839102
],
[
0.7411221745259307,
1.190166789377612,
4.7294239332897385
],
[
-1.6144562034978098,
4.789844168028498,
3.578557560781339
],
[
5.102880746726312,
0.0014922747800245775,
3.483686517275209
],
[
2.127678635682303,
3.175553979518942,
-0.7476152579560917
],
[
3.853527105843738,
5.646767767615153,
-3.2766851414619187
],
[
6.471375964578549,
1.961017870317299,
-2.030947719773499
],
[
-0.3371160334442612,
6.618846363122847,
-2.1258187742751016
],
[
0.8274568366986227,
6.420029446276421,
-4.813854963183041
],
[
-1.0268056586364305,
3.7649417462577417,
6.266593751113703
],
[
4.0295125700010805,
5.9717325461829835,
-6.0437892234459785
],
[
0.49662491793739505,
0.9130493370145714,
-0.8666720447818976
],
[
1.455415651526245,
4.006440422762717,
-3.4552306347704986
],
[
3.7009510441517794,
2.4382014288222624,
-3.455230632945049
],
[
-0.11897296271779821,
5.1059633359092995,
0.7263693939496432
],
[
4.71533358760628,
1.7297760507845326,
0.7263693978795676
]
] |
[
[
7.19217121143862,
0,
-3.455230630106952
],
[
-2.4764418892095357,
6.752374570249533,
-3.4552306379668
],
[
0,
0,
8.36320006
]
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
28,
28,
28,
50,
50,
50
] |
[
1,
1,
1
] | -0.340059
| 0
| 0.071153
| 42
| 42
|
[
"Ce",
"Ni",
"Sn"
] |
mp-1104141
|
mp-1104141
|
Ga2PbSe4
|
# generated using pymatgen
data_Ga2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33507304
_cell_length_b 6.33507304
_cell_length_c 11.06415500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.89642746
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2PbSe4
_chemical_formula_sum 'Ga4 Pb2 Se8'
_cell_volume 384.95011076
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76308100 0.23985400 0.50000000 1
Ga Ga1 1 0.23691900 0.76014600 0.50000000 1
Ga Ga2 1 0.76014600 0.23691900 0.00000000 1
Ga Ga3 1 0.23985400 0.76308100 0.00000000 1
Pb Pb4 1 0.50000000 0.50000000 0.75000000 1
Pb Pb5 1 0.50000000 0.50000000 0.25000000 1
Se Se6 1 0.34817700 0.18847400 0.50000000 1
Se Se7 1 0.65182300 0.81152600 0.50000000 1
Se Se8 1 0.81152600 0.65182300 0.00000000 1
Se Se9 1 0.18847400 0.34817700 0.00000000 1
Se Se10 1 0.50000000 0.00000000 0.82992600 1
Se Se11 1 0.00000000 0.50000000 0.67007400 1
Se Se12 1 0.50000000 0.00000000 0.17007400 1
Se Se13 1 0.00000000 0.50000000 0.32992600 1
|
# generated using pymatgen
data_Ga2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34498800
_cell_length_b 10.96693800
_cell_length_c 11.06415500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2PbSe4
_chemical_formula_sum 'Ga8 Pb4 Se16'
_cell_volume 769.90022093
_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
Ga Ga0 1 0.50146750 0.73838650 0.00000000 1.0
Ga Ga1 1 0.49853250 0.26161350 0.00000000 1.0
Ga Ga2 1 0.49853250 0.73838650 0.50000000 1.0
Ga Ga3 1 0.50146750 0.26161350 0.50000000 1.0
Ga Ga4 1 0.00146750 0.23838650 0.00000000 1.0
Ga Ga5 1 0.99853250 0.76161350 0.00000000 1.0
Ga Ga6 1 0.99853250 0.23838650 0.50000000 1.0
Ga Ga7 1 0.00146750 0.76161350 0.50000000 1.0
Pb Pb8 1 0.50000000 0.00000000 0.25000000 1.0
Pb Pb9 1 0.50000000 0.00000000 0.75000000 1.0
Pb Pb10 1 0.00000000 0.50000000 0.25000000 1.0
Pb Pb11 1 0.00000000 0.50000000 0.75000000 1.0
Se Se12 1 0.26832550 0.92014850 0.00000000 1.0
Se Se13 1 0.73167450 0.07985150 0.00000000 1.0
Se Se14 1 0.73167450 0.92014850 0.50000000 1.0
Se Se15 1 0.26832550 0.07985150 0.50000000 1.0
Se Se16 1 0.25000000 0.75000000 0.32992600 1.0
Se Se17 1 0.25000000 0.25000000 0.17007400 1.0
Se Se18 1 0.25000000 0.75000000 0.67007400 1.0
Se Se19 1 0.25000000 0.25000000 0.82992600 1.0
Se Se20 1 0.76832550 0.42014850 0.00000000 1.0
Se Se21 1 0.23167450 0.57985150 0.00000000 1.0
Se Se22 1 0.23167450 0.42014850 0.50000000 1.0
Se Se23 1 0.76832550 0.57985150 0.50000000 1.0
Se Se24 1 0.75000000 0.25000000 0.32992600 1.0
Se Se25 1 0.75000000 0.75000000 0.17007400 1.0
Se Se26 1 0.75000000 0.25000000 0.67007400 1.0
Se Se27 1 0.75000000 0.75000000 0.82992600 1.0
|
[
[
-0.8900224898032667,
4.1908798597138555,
5.5320775
],
[
4.067481726367685,
1.301171258992881,
5.5320775
],
[
-0.8993483326625837,
4.174760689680451,
11.064155
],
[
4.076807569227002,
1.3172904290262857,
11.064155
],
[
1.5887296182822095,
2.7460255593533685,
2.7660387500000017
],
[
1.5887296182822095,
2.7460255593533685,
8.29811625
],
[
0.09458805490216964,
1.9122058823579555,
5.5320775
],
[
3.0828711816622487,
3.579845236348782,
5.532077500000001
],
[
1.566860614705056,
4.456942276159603,
11.064155
],
[
1.6105986218593624,
1.0351088425471335,
11.064155
],
[
-1.5788069017177906,
2.7460255593533685,
1.8817250974700008
],
[
0.009922716564418455,
5.492051118706738,
3.650352402530001
],
[
-1.5788069017177906,
2.7460255593533685,
9.18242990253
],
[
0.009922716564418455,
5.492051118706738,
7.413802597470001
]
] |
[
[
6.33507304,
0,
3.8791134604003464e-16
],
[
-3.1576138034355816,
5.492051118706738,
3.8791134604003464e-16
],
[
0,
0,
11.064155
]
] |
[
31,
31,
31,
31,
82,
82,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.855104
| 1.7615
| 0.008581
| 66
| 66
|
[
"Ga",
"Pb",
"Se"
] |
mp-1025242
|
mp-1025242
|
ScGa5Co
|
# generated using pymatgen
data_ScGa5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15601700
_cell_length_b 4.15601700
_cell_length_c 6.62403400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGa5Co
_chemical_formula_sum 'Sc1 Ga5 Co1'
_cell_volume 114.41347693
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.00000000 0.50000000 0.30267800 1
Ga Ga2 1 0.00000000 0.50000000 0.69732200 1
Ga Ga3 1 0.50000000 0.00000000 0.30267800 1
Ga Ga4 1 0.50000000 0.00000000 0.69732200 1
Ga Ga5 1 0.50000000 0.50000000 0.00000000 1
Co Co6 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_ScGa5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15601700
_cell_length_b 4.15601700
_cell_length_c 6.62403400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGa5Co
_chemical_formula_sum 'Sc1 Ga5 Co1'
_cell_volume 114.41347693
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.00000000 0.50000000 0.30267800 1.0
Ga Ga2 1 0.00000000 0.50000000 0.69732200 1.0
Ga Ga3 1 0.50000000 0.00000000 0.30267800 1.0
Ga Ga4 1 0.50000000 0.00000000 0.69732200 1.0
Ga Ga5 1 0.50000000 0.50000000 0.00000000 1.0
Co Co6 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.2724132290629964e-16,
2.0780085,
2.0049493630520003
],
[
-1.2724132290629964e-16,
2.0780085,
4.619084636948
],
[
2.0780085,
0,
2.0049493630520003
],
[
2.0780085,
0,
4.619084636948
],
[
2.0780085,
2.0780085,
2.5448264581259927e-16
],
[
0,
0,
3.312017
]
] |
[
[
4.156017,
0,
2.5448264581259927e-16
],
[
-2.5448264581259927e-16,
4.156017,
2.5448264581259927e-16
],
[
0,
0,
6.624034
]
] |
[
21,
31,
31,
31,
31,
31,
27
] |
[
1,
1,
1
] | -0.447608
| 0
| 0
| 123
| 123
|
[
"Sc",
"Ga",
"Co"
] |
mp-1025278
|
mp-1025278
|
V2CrTe4
|
# generated using pymatgen
data_V2CrTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33319943
_cell_length_b 7.33319943
_cell_length_c 6.82702994
_cell_angle_alpha 64.53556804
_cell_angle_beta 64.53556804
_cell_angle_gamma 31.22109709
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2CrTe4
_chemical_formula_sum 'V2 Cr1 Te4'
_cell_volume 170.28371016
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74271900 0.74271900 0.29965500 1
V V1 1 0.25728100 0.25728100 0.70034500 1
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1
Te Te3 1 0.88884800 0.88884800 0.45233400 1
Te Te4 1 0.11115200 0.11115200 0.54766600 1
Te Te5 1 0.63967900 0.63967900 0.01871400 1
Te Te6 1 0.36032100 0.36032100 0.98128600 1
|
# generated using pymatgen
data_V2CrTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.12540000
_cell_length_b 3.94668600
_cell_length_c 6.82702994
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.51407848
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2CrTe4
_chemical_formula_sum 'V4 Cr2 Te8'
_cell_volume 340.56742007
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24271900 0.50000000 0.70034500 1.0
V V1 1 0.25728100 0.00000000 0.29965500 1.0
V V2 1 0.74271900 0.00000000 0.70034500 1.0
V V3 1 0.75728100 0.50000000 0.29965500 1.0
Cr Cr4 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr5 1 0.50000000 0.50000000 0.00000000 1.0
Te Te6 1 0.38884800 0.50000000 0.54766600 1.0
Te Te7 1 0.11115200 0.00000000 0.45233400 1.0
Te Te8 1 0.13967900 0.50000000 0.98128600 1.0
Te Te9 1 0.36032100 0.00000000 0.01871400 1.0
Te Te10 1 0.88884800 0.00000000 0.54766600 1.0
Te Te11 1 0.61115200 0.50000000 0.45233400 1.0
Te Te12 1 0.63967900 0.00000000 0.98128600 1.0
Te Te13 1 0.86032100 0.50000000 0.01871400 1.0
|
[
[
0.7321962048816474,
1.8305908954496257,
2.6205693261200875
],
[
2.2487793093133135,
4.278404100294233,
0.7153018322436985
],
[
0,
0,
0
],
[
0.05152805623216997,
2.7633061424048013,
0.18442166552671743
],
[
2.929447457962791,
3.345688853339056,
3.151449492837069
],
[
1.3542699672985719,
0.11432373235035033,
4.847004548680975
],
[
1.6267055468963887,
5.994671263393509,
-1.51113339031719
]
] |
[
[
3.801104753491373,
0,
-1.062041918572176
],
[
-0.8201292392964122,
6.108994995743858,
-2.935286353064039
],
[
0,
0,
7.3331994300000005
]
] |
[
23,
23,
24,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.50936
| 0
| 0.026335
| 12
| 12
|
[
"V",
"Cr",
"Te"
] |
mp-765804
|
mp-765804
|
Li6VF8
|
# generated using pymatgen
data_Li6VF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93882439
_cell_length_b 5.93882439
_cell_length_c 5.93882439
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6VF8
_chemical_formula_sum 'Li6 V1 F8'
_cell_volume 148.11070631
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.50000000 1
Li Li1 1 0.50000000 0.50000000 0.00000000 1
Li Li2 1 0.00000000 0.00000000 0.50000000 1
Li Li3 1 0.00000000 0.50000000 0.00000000 1
Li Li4 1 0.50000000 0.00000000 0.00000000 1
Li Li5 1 0.00000000 0.50000000 0.50000000 1
V V6 1 0.00000000 0.00000000 0.00000000 1
F F7 1 0.24592700 0.75407300 0.75407300 1
F F8 1 0.25000000 0.25000000 0.25000000 1
F F9 1 0.75000000 0.75000000 0.75000000 1
F F10 1 0.75407300 0.24592700 0.24592700 1
F F11 1 0.24592700 0.24592700 0.75407300 1
F F12 1 0.24592700 0.75407300 0.24592700 1
F F13 1 0.75407300 0.24592700 0.75407300 1
F F14 1 0.75407300 0.75407300 0.24592700 1
|
# generated using pymatgen
data_Li6VF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39876600
_cell_length_b 8.39876600
_cell_length_c 8.39876600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6VF8
_chemical_formula_sum 'Li24 V4 F32'
_cell_volume 592.44282459
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.00000000 1.0
Li Li1 1 0.00000000 0.25000000 0.75000000 1.0
Li Li2 1 0.00000000 0.25000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.00000000 1.0
Li Li4 1 0.75000000 0.00000000 0.75000000 1.0
Li Li5 1 0.75000000 0.00000000 0.25000000 1.0
Li Li6 1 0.75000000 0.75000000 0.50000000 1.0
Li Li7 1 0.00000000 0.75000000 0.25000000 1.0
Li Li8 1 0.00000000 0.75000000 0.75000000 1.0
Li Li9 1 0.75000000 0.25000000 0.50000000 1.0
Li Li10 1 0.75000000 0.50000000 0.25000000 1.0
Li Li11 1 0.75000000 0.50000000 0.75000000 1.0
Li Li12 1 0.25000000 0.25000000 0.50000000 1.0
Li Li13 1 0.50000000 0.25000000 0.25000000 1.0
Li Li14 1 0.50000000 0.25000000 0.75000000 1.0
Li Li15 1 0.25000000 0.75000000 0.50000000 1.0
Li Li16 1 0.25000000 0.00000000 0.25000000 1.0
Li Li17 1 0.25000000 0.00000000 0.75000000 1.0
Li Li18 1 0.25000000 0.75000000 0.00000000 1.0
Li Li19 1 0.50000000 0.75000000 0.75000000 1.0
Li Li20 1 0.50000000 0.75000000 0.25000000 1.0
Li Li21 1 0.25000000 0.25000000 0.00000000 1.0
Li Li22 1 0.25000000 0.50000000 0.75000000 1.0
Li Li23 1 0.25000000 0.50000000 0.25000000 1.0
V V24 1 0.00000000 0.00000000 0.00000000 1.0
V V25 1 0.00000000 0.50000000 0.50000000 1.0
V V26 1 0.50000000 0.00000000 0.50000000 1.0
V V27 1 0.50000000 0.50000000 0.00000000 1.0
F F28 1 0.00000000 0.75407300 0.00000000 1.0
F F29 1 0.75000000 0.25000000 0.75000000 1.0
F F30 1 0.75000000 0.25000000 0.25000000 1.0
F F31 1 0.00000000 0.24592700 0.00000000 1.0
F F32 1 0.74592700 0.50000000 0.00000000 1.0
F F33 1 0.00000000 0.50000000 0.74592700 1.0
F F34 1 0.00000000 0.50000000 0.25407300 1.0
F F35 1 0.75407300 0.00000000 0.00000000 1.0
F F36 1 0.00000000 0.25407300 0.50000000 1.0
F F37 1 0.75000000 0.75000000 0.25000000 1.0
F F38 1 0.75000000 0.75000000 0.75000000 1.0
F F39 1 0.00000000 0.74592700 0.50000000 1.0
F F40 1 0.74592700 0.00000000 0.50000000 1.0
F F41 1 0.00000000 0.00000000 0.24592700 1.0
F F42 1 0.00000000 0.00000000 0.75407300 1.0
F F43 1 0.75407300 0.50000000 0.50000000 1.0
F F44 1 0.50000000 0.75407300 0.50000000 1.0
F F45 1 0.25000000 0.25000000 0.25000000 1.0
F F46 1 0.25000000 0.25000000 0.75000000 1.0
F F47 1 0.50000000 0.24592700 0.50000000 1.0
F F48 1 0.24592700 0.50000000 0.50000000 1.0
F F49 1 0.50000000 0.50000000 0.24592700 1.0
F F50 1 0.50000000 0.50000000 0.75407300 1.0
F F51 1 0.25407300 0.00000000 0.50000000 1.0
F F52 1 0.50000000 0.25407300 0.00000000 1.0
F F53 1 0.25000000 0.75000000 0.75000000 1.0
F F54 1 0.25000000 0.75000000 0.25000000 1.0
F F55 1 0.50000000 0.74592700 0.00000000 1.0
F F56 1 0.24592700 0.00000000 0.00000000 1.0
F F57 1 0.50000000 0.00000000 0.74592700 1.0
F F58 1 0.50000000 0.00000000 0.25407300 1.0
F F59 1 0.25407300 0.50000000 0.00000000 1.0
|
[
[
0.8571954650591042,
2.4245149045825936,
4.4541182925
],
[
1.7143909301182063,
4.849029809165188,
5.938824389999999
],
[
3.4287818602364144,
2.424514904582594,
2.9694121949999994
],
[
4.285977325295518,
4.849029809165188,
4.454118292499999
],
[
4.285977325295518,
4.849029809165188,
7.423530487499998
],
[
0.8571954650591042,
2.4245149045825936,
1.4847060975
],
[
0,
0,
0
],
[
4.299942753812261,
1.1925073538785673,
7.447719319240469
],
[
5.1431727903546225,
3.636772356873891,
8.908236584999997
],
[
1.7143909301182092,
1.2122574522912966,
2.9694121950000016
],
[
2.5576209666605685,
3.6565224552866207,
4.42992946075953
],
[
1.6864600730847217,
1.1925073538785678,
5.938824389999999
],
[
2.5576209666605685,
3.6565224552866202,
7.447719319240469
],
[
4.299942753812261,
1.1925073538785678,
4.4299294607595305
],
[
5.171103647388109,
3.6565224552866207,
5.938824390000001
]
] |
[
[
5.1431727903546225,
0,
2.9694121949999994
],
[
1.7143909301182063,
4.849029809165188,
2.969412194999999
],
[
0,
0,
5.938824389999999
]
] |
[
3,
3,
3,
3,
3,
3,
23,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.076351
| 3.5211
| 0.056395
| 225
| 225
|
[
"F",
"Li",
"V"
] |
mp-753222
|
mp-753222
|
Fe2CoO4
|
# generated using pymatgen
data_Fe2CoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05516184
_cell_length_b 6.05516184
_cell_length_c 6.05516184
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2CoO4
_chemical_formula_sum 'Fe4 Co2 O8'
_cell_volume 156.98648610
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.87500000 0.37500000 0.37500000 1
Fe Fe1 1 0.37500000 0.87500000 0.37500000 1
Fe Fe2 1 0.37500000 0.37500000 0.87500000 1
Fe Fe3 1 0.37500000 0.37500000 0.37500000 1
Co Co4 1 0.75000000 0.75000000 0.75000000 1
Co Co5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.59332000 0.13556000 0.13556000 1
O O7 1 0.13556000 0.59332000 0.13556000 1
O O8 1 0.13556000 0.13556000 0.59332000 1
O O9 1 0.13556000 0.13556000 0.13556000 1
O O10 1 0.15668000 0.61444000 0.61444000 1
O O11 1 0.61444000 0.15668000 0.61444000 1
O O12 1 0.61444000 0.61444000 0.15668000 1
O O13 1 0.61444000 0.61444000 0.61444000 1
|
# generated using pymatgen
data_Fe2CoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56329200
_cell_length_b 8.56329200
_cell_length_c 8.56329200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2CoO4
_chemical_formula_sum 'Fe16 Co8 O32'
_cell_volume 627.94594364
_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
Fe Fe0 1 0.87500000 0.12500000 0.37500000 1.0
Fe Fe1 1 0.87500000 0.37500000 0.12500000 1.0
Fe Fe2 1 0.12500000 0.87500000 0.37500000 1.0
Fe Fe3 1 0.12500000 0.62500000 0.12500000 1.0
Fe Fe4 1 0.87500000 0.62500000 0.87500000 1.0
Fe Fe5 1 0.87500000 0.87500000 0.62500000 1.0
Fe Fe6 1 0.12500000 0.37500000 0.87500000 1.0
Fe Fe7 1 0.12500000 0.12500000 0.62500000 1.0
Fe Fe8 1 0.37500000 0.12500000 0.87500000 1.0
Fe Fe9 1 0.37500000 0.37500000 0.62500000 1.0
Fe Fe10 1 0.62500000 0.87500000 0.87500000 1.0
Fe Fe11 1 0.62500000 0.62500000 0.62500000 1.0
Fe Fe12 1 0.37500000 0.62500000 0.37500000 1.0
Fe Fe13 1 0.37500000 0.87500000 0.12500000 1.0
Fe Fe14 1 0.62500000 0.37500000 0.37500000 1.0
Fe Fe15 1 0.62500000 0.12500000 0.12500000 1.0
Co Co16 1 0.00000000 0.50000000 0.50000000 1.0
Co Co17 1 0.25000000 0.25000000 0.25000000 1.0
Co Co18 1 0.00000000 0.00000000 0.00000000 1.0
Co Co19 1 0.25000000 0.75000000 0.75000000 1.0
Co Co20 1 0.50000000 0.50000000 0.00000000 1.0
Co Co21 1 0.75000000 0.25000000 0.75000000 1.0
Co Co22 1 0.50000000 0.00000000 0.50000000 1.0
Co Co23 1 0.75000000 0.75000000 0.25000000 1.0
O O24 1 0.11444000 0.38556000 0.11444000 1.0
O O25 1 0.11444000 0.61444000 0.88556000 1.0
O O26 1 0.88556000 0.61444000 0.11444000 1.0
O O27 1 0.88556000 0.38556000 0.88556000 1.0
O O28 1 0.13556000 0.86444000 0.13556000 1.0
O O29 1 0.13556000 0.63556000 0.36444000 1.0
O O30 1 0.86444000 0.13556000 0.13556000 1.0
O O31 1 0.86444000 0.36444000 0.36444000 1.0
O O32 1 0.11444000 0.88556000 0.61444000 1.0
O O33 1 0.11444000 0.11444000 0.38556000 1.0
O O34 1 0.88556000 0.11444000 0.61444000 1.0
O O35 1 0.88556000 0.88556000 0.38556000 1.0
O O36 1 0.13556000 0.36444000 0.63556000 1.0
O O37 1 0.13556000 0.13556000 0.86444000 1.0
O O38 1 0.86444000 0.63556000 0.63556000 1.0
O O39 1 0.86444000 0.86444000 0.86444000 1.0
O O40 1 0.61444000 0.38556000 0.61444000 1.0
O O41 1 0.61444000 0.61444000 0.38556000 1.0
O O42 1 0.38556000 0.61444000 0.61444000 1.0
O O43 1 0.38556000 0.38556000 0.38556000 1.0
O O44 1 0.63556000 0.86444000 0.63556000 1.0
O O45 1 0.63556000 0.63556000 0.86444000 1.0
O O46 1 0.36444000 0.13556000 0.63556000 1.0
O O47 1 0.36444000 0.36444000 0.86444000 1.0
O O48 1 0.61444000 0.88556000 0.11444000 1.0
O O49 1 0.61444000 0.11444000 0.88556000 1.0
O O50 1 0.38556000 0.11444000 0.11444000 1.0
O O51 1 0.38556000 0.88556000 0.88556000 1.0
O O52 1 0.63556000 0.36444000 0.13556000 1.0
O O53 1 0.63556000 0.13556000 0.36444000 1.0
O O54 1 0.36444000 0.63556000 0.13556000 1.0
O O55 1 0.36444000 0.86444000 0.36444000 1.0
|
[
[
4.369936647888437,
3.0900118370775234,
4.54137138
],
[
4.369936647888437,
3.0900118370775234,
7.568952299999999
],
[
3.495949318310751,
0.6180023674155036,
6.05516184
],
[
1.7479746591553746,
3.0900118370775225,
6.05516184
],
[
1.7479746591553744,
1.236004734831008,
3.0275809199999997
],
[
0,
0,
0
],
[
6.044076857441089,
4.273807731909271,
7.696837318060801
],
[
6.044076857441089,
4.273807731909271,
10.4686482019392
],
[
5.243923977466126,
2.0106336222442995,
9.08274276
],
[
3.6436182175161966,
4.2738077319092715,
9.08274276
],
[
2.6957964383357864,
1.9062159422457756,
7.4410672819392
],
[
2.695796438335785,
1.906215942245776,
4.6692563980608
],
[
3.4959493183107506,
4.169390051910747,
6.05516184
],
[
5.096255078260679,
1.9062159422457756,
6.05516184
]
] |
[
[
5.2439239774661255,
0,
3.0275809199999997
],
[
1.7479746591553749,
4.944018939324038,
3.0275809200000006
],
[
0,
0,
6.05516184
]
] |
[
26,
26,
26,
26,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.576091
| 1.5511
| 0.01023
| 227
| 227
|
[
"Co",
"Fe",
"O"
] |
mp-975515
|
mp-975515
|
NdLuMg2
|
# generated using pymatgen
data_NdLuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38252510
_cell_length_b 5.38252510
_cell_length_c 5.38252510
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdLuMg2
_chemical_formula_sum 'Nd1 Lu1 Mg2'
_cell_volume 110.26639952
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1
Mg Mg2 1 0.25000000 0.25000000 0.25000000 1
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_NdLuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61204000
_cell_length_b 7.61204000
_cell_length_c 7.61204000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdLuMg2
_chemical_formula_sum 'Nd4 Lu4 Mg8'
_cell_volume 441.06559742
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd3 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg13 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.107602315404917,
2.197406670453833,
5.382525099999998
],
[
4.6614034731073755,
3.2961100056807497,
8.073787649999998
],
[
1.5538011577024582,
1.0987033352269162,
2.691262549999999
]
] |
[
[
4.661403473107376,
0,
2.6912625499999994
],
[
1.5538011577024575,
4.394813340907667,
2.691262549999999
],
[
0,
0,
5.382525099999999
]
] |
[
60,
71,
12,
12
] |
[
1,
1,
1
] | -0.080469
| 0
| 0.009109
| 225
| 225
|
[
"Nd",
"Lu",
"Mg"
] |
mp-715474
|
mp-715474
|
MoO3
|
# generated using pymatgen
data_MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20367300
_cell_length_b 5.32089500
_cell_length_c 9.18954546
_cell_angle_alpha 73.78100441
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoO3
_chemical_formula_sum 'Mo4 O12'
_cell_volume 244.31545066
_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
Mo Mo0 1 0.26384500 0.01818400 0.04195300 1
Mo Mo1 1 0.73615500 0.51818400 0.04195300 1
Mo Mo2 1 0.76839800 0.29391400 0.52706400 1
Mo Mo3 1 0.23160200 0.79391400 0.52706400 1
O O4 1 0.46998600 0.05979400 0.51917700 1
O O5 1 0.53001400 0.55979400 0.51917700 1
O O6 1 0.67153300 0.42774900 0.23253500 1
O O7 1 0.32846700 0.92774900 0.23253500 1
O O8 1 0.04157700 0.52820800 0.45264300 1
O O9 1 0.95842300 0.02820800 0.45264300 1
O O10 1 0.84273000 0.19139700 0.71555800 1
O O11 1 0.15727000 0.69139700 0.71555800 1
O O12 1 0.50410800 0.28164700 0.96573500 1
O O13 1 0.49589200 0.78164700 0.96573500 1
O O14 1 0.99206000 0.25030700 0.02453400 1
O O15 1 0.00794000 0.75030700 0.02453400 1
|
# generated using pymatgen
data_MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32089500
_cell_length_b 5.20367300
_cell_length_c 9.18954546
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.21899559
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoO3
_chemical_formula_sum 'Mo4 O12'
_cell_volume 244.31545074
_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
Mo Mo0 1 0.98181600 0.26384500 0.04195300 1.0
Mo Mo1 1 0.48181600 0.73615500 0.04195300 1.0
Mo Mo2 1 0.70608600 0.76839800 0.52706400 1.0
Mo Mo3 1 0.20608600 0.23160200 0.52706400 1.0
O O4 1 0.94020600 0.46998600 0.51917700 1.0
O O5 1 0.44020600 0.53001400 0.51917700 1.0
O O6 1 0.57225100 0.67153300 0.23253500 1.0
O O7 1 0.07225100 0.32846700 0.23253500 1.0
O O8 1 0.47179200 0.04157700 0.45264300 1.0
O O9 1 0.97179200 0.95842300 0.45264300 1.0
O O10 1 0.80860300 0.84273000 0.71555800 1.0
O O11 1 0.30860300 0.15727000 0.71555800 1.0
O O12 1 0.71835300 0.50410800 0.96573500 1.0
O O13 1 0.21835300 0.49589200 0.96573500 1.0
O O14 1 0.74969300 0.99206000 0.02453400 1.0
O O15 1 0.24969300 0.00794000 0.02453400 1.0
|
[
[
3.830709897315,
5.016225021529235,
-1.0736226901438966
],
[
1.3729631026849998,
2.461660305977016,
-0.33053452961927865
],
[
1.2051810741460003,
3.607484763490808,
3.794110294505069
],
[
3.998491925854,
1.0529200479385896,
4.537198455029687
],
[
2.7580195414219997,
4.803634145900979,
3.3736887491780023
],
[
2.445653458578,
2.24906943034876,
4.116776909702619
],
[
1.7092348592909996,
2.9237044260789458,
1.2864250676443536
],
[
3.4944381407089997,
0.36913971052672706,
2.029513228168972
],
[
4.987319887679,
2.4104463925596247,
3.458417326790319
],
[
0.21635311232100016,
4.9650111081118435,
2.7153291662657004
],
[
0.8183816527100005,
4.1312573853793415,
5.373926138537303
],
[
4.38529134729,
1.5766926698271226,
6.117014299061923
],
[
2.5804598113159996,
3.6701584542221664,
7.807066466058418
],
[
2.623213188684,
1.1155937386699475,
8.550154626583035
],
[
0.04131716361999949,
3.830278570592979,
-0.8887196763407249
],
[
5.162355836380001,
1.2757138550407607,
-0.14563151581610687
]
] |
[
[
5.203673,
0,
3.1863307416297524e-16
],
[
-3.1284395021157935e-16,
5.109129431104438,
-1.486176321049236
],
[
0,
0,
9.18954546
]
] |
[
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.865021
| 0.505
| 0.059553
| 7
| 7
|
[
"Mo",
"O"
] |
mp-1205758
|
mp-1205758
|
Ba2EuMoO6
|
# generated using pymatgen
data_Ba2EuMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11596878
_cell_length_b 6.11596878
_cell_length_c 6.11596878
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2EuMoO6
_chemical_formula_sum 'Ba2 Eu1 Mo1 O6'
_cell_volume 161.76359211
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Eu Eu2 1 0.50000000 0.50000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.77167800 0.22832200 0.22832200 1
O O5 1 0.22832200 0.77167800 0.77167800 1
O O6 1 0.22832200 0.77167800 0.22832200 1
O O7 1 0.77167800 0.22832200 0.77167800 1
O O8 1 0.22832200 0.22832200 0.77167800 1
O O9 1 0.77167800 0.77167800 0.22832200 1
|
# generated using pymatgen
data_Ba2EuMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64928600
_cell_length_b 8.64928600
_cell_length_c 8.64928600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2EuMoO6
_chemical_formula_sum 'Ba8 Eu4 Mo4 O24'
_cell_volume 647.05436747
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Eu Eu8 1 0.00000000 0.50000000 0.00000000 1.0
Eu Eu9 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu10 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu11 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo12 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo14 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.22832200 0.00000000 1.0
O O17 1 0.00000000 0.77167800 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.72832200 1.0
O O19 1 0.00000000 0.50000000 0.27167800 1.0
O O20 1 0.72832200 0.50000000 0.00000000 1.0
O O21 1 0.77167800 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.72832200 0.50000000 1.0
O O23 1 0.00000000 0.27167800 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.22832200 1.0
O O25 1 0.00000000 0.00000000 0.77167800 1.0
O O26 1 0.72832200 0.00000000 0.50000000 1.0
O O27 1 0.77167800 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.22832200 0.50000000 1.0
O O29 1 0.50000000 0.77167800 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.22832200 1.0
O O31 1 0.50000000 0.50000000 0.77167800 1.0
O O32 1 0.22832200 0.50000000 0.50000000 1.0
O O33 1 0.27167800 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.72832200 0.00000000 1.0
O O35 1 0.50000000 0.27167800 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.72832200 1.0
O O37 1 0.50000000 0.00000000 0.27167800 1.0
O O38 1 0.22832200 0.00000000 0.00000000 1.0
O O39 1 0.27167800 0.50000000 0.00000000 1.0
|
[
[
5.296584332232521,
3.7452506984480363,
9.17395317
],
[
1.7655281107441736,
1.2484168994826788,
3.0579843900000006
],
[
3.531056221488347,
2.496833798965357,
6.115968780000001
],
[
0,
0,
0
],
[
2.5717459293468363,
3.853503424635978,
4.45439461378716
],
[
4.4903665136298585,
1.1401641732947363,
7.77754294621284
],
[
2.5717459293468363,
3.853503424635978,
7.77754294621284
],
[
4.4903665136298585,
1.1401641732947363,
4.45439461378716
],
[
1.6124356372053243,
1.1401641732947367,
6.115968780000001
],
[
5.44967680577137,
3.8535034246359783,
6.115968780000001
]
] |
[
[
5.296584332232521,
0,
3.057984390000001
],
[
1.7655281107441736,
4.993667597930715,
3.0579843900000006
],
[
0,
0,
6.11596878
]
] |
[
56,
56,
63,
42,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.868262
| 0.055
| 0
| 225
| 225
|
[
"Ba",
"Eu",
"Mo",
"O"
] |
mp-1025158
|
mp-1025158
|
K2PuO4
|
# generated using pymatgen
data_K2PuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35004981
_cell_length_b 7.35004981
_cell_length_c 7.35004981
_cell_angle_alpha 145.66256570
_cell_angle_beta 145.66256570
_cell_angle_gamma 49.34823918
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PuO4
_chemical_formula_sum 'K2 Pu1 O4'
_cell_volume 125.76003378
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35194200 0.35194200 0.00000000 1
K K1 1 0.64805800 0.64805800 0.00000000 1
Pu Pu2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.14371100 0.14371100 0.00000000 1
O O4 1 0.85628900 0.85628900 0.00000000 1
O O5 1 0.50000000 0.00000000 0.50000000 1
O O6 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_K2PuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33927000
_cell_length_b 4.33927000
_cell_length_c 13.35793399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PuO4
_chemical_formula_sum 'K4 Pu2 O8'
_cell_volume 251.52006718
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.64805800 1.0
K K1 1 0.50000000 0.50000000 0.85194200 1.0
K K2 1 0.50000000 0.50000000 0.14805800 1.0
K K3 1 0.00000000 0.00000000 0.35194200 1.0
Pu Pu4 1 0.00000000 0.00000000 0.00000000 1.0
Pu Pu5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.00000000 0.00000000 0.85628900 1.0
O O7 1 0.50000000 0.50000000 0.64371100 1.0
O O8 1 0.50000000 0.00000000 0.00000000 1.0
O O9 1 0.00000000 0.50000000 0.00000000 1.0
O O10 1 0.50000000 0.50000000 0.35628900 1.0
O O11 1 0.00000000 0.00000000 0.14371100 1.0
O O12 1 0.00000000 0.50000000 0.50000000 1.0
O O13 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
1.3198437836107977,
1.4524577757725856,
4.271981921298888
],
[
2.4303303462480925,
2.6745227374159115,
0.5162806079470339
],
[
0,
0,
0
],
[
0.5389412743761509,
0.593092496530832,
1.7444090045853708
],
[
3.211232855482739,
3.533888016657664,
3.0438535246605514
],
[
2.0729553536979606,
1.0942746513439061e-17,
-0.6404468203191086
],
[
3.9480424186274057,
2.0634902565942483,
5.428709349303852
]
] |
[
[
4.145910707395921,
0,
-1.2808936406382172
],
[
-0.39573657753703106,
4.126980513188497,
-1.2808936401158606
],
[
0,
0,
7.35004981
]
] |
[
19,
19,
94,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.750378
| 0
| 0
| 139
| 139
|
[
"K",
"Pu",
"O"
] |
mp-1258114
|
mp-1258114
|
Ca2AlMoO5
|
# generated using pymatgen
data_Ca2AlMoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25895965
_cell_length_b 8.25895965
_cell_length_c 5.65364485
_cell_angle_alpha 71.47916136
_cell_angle_beta 71.47916136
_cell_angle_gamma 42.10823781
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2AlMoO5
_chemical_formula_sum 'Ca4 Al2 Mo2 O10'
_cell_volume 243.14297421
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65610300 0.07455300 0.92172200 1
Ca Ca1 1 0.92117300 0.34827000 0.58231300 1
Ca Ca2 1 0.34827000 0.92117300 0.08231300 1
Ca Ca3 1 0.07455300 0.65610300 0.42172200 1
Al Al4 1 0.33359000 0.67103200 0.70749000 1
Al Al5 1 0.67103200 0.33359000 0.20749000 1
Mo Mo6 1 0.49976800 0.00174200 0.50373200 1
Mo Mo7 1 0.00174200 0.49976800 0.00373200 1
O O8 1 0.42308000 0.58430500 0.39450300 1
O O9 1 0.58430500 0.42308000 0.89450300 1
O O10 1 0.72495700 0.07412500 0.32761400 1
O O11 1 0.27302800 0.92970100 0.68629900 1
O O12 1 0.07412500 0.72495700 0.82761400 1
O O13 1 0.92970100 0.27302800 0.18629900 1
O O14 1 0.79463200 0.66978200 0.70312500 1
O O15 1 0.33246000 0.20700800 0.80433100 1
O O16 1 0.20700800 0.33246000 0.30433100 1
O O17 1 0.66978200 0.79463200 0.20312500 1
|
# generated using pymatgen
data_Ca2AlMoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.41520799
_cell_length_b 5.93405600
_cell_length_c 5.65364485
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.89955713
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2AlMoO5
_chemical_formula_sum 'Ca8 Al4 Mo4 O20'
_cell_volume 486.28594806
_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 0.13467200 0.20922500 0.92172200 1.0
Ca Ca1 1 0.36527850 0.71354850 0.58231300 1.0
Ca Ca2 1 0.36527850 0.28645150 0.08231300 1.0
Ca Ca3 1 0.13467200 0.79077500 0.42172200 1.0
Ca Ca4 1 0.63467200 0.70922500 0.92172200 1.0
Ca Ca5 1 0.86527850 0.21354850 0.58231300 1.0
Ca Ca6 1 0.86527850 0.78645150 0.08231300 1.0
Ca Ca7 1 0.63467200 0.29077500 0.42172200 1.0
Al Al8 1 0.49768900 0.16872100 0.70749000 1.0
Al Al9 1 0.49768900 0.83127900 0.20749000 1.0
Al Al10 1 0.99768900 0.66872100 0.70749000 1.0
Al Al11 1 0.99768900 0.33127900 0.20749000 1.0
Mo Mo12 1 0.24924500 0.25098700 0.50373200 1.0
Mo Mo13 1 0.24924500 0.74901300 0.00373200 1.0
Mo Mo14 1 0.74924500 0.75098700 0.50373200 1.0
Mo Mo15 1 0.74924500 0.24901300 0.00373200 1.0
O O16 1 0.49630750 0.08061250 0.39450300 1.0
O O17 1 0.49630750 0.91938750 0.89450300 1.0
O O18 1 0.10045900 0.17458400 0.32761400 1.0
O O19 1 0.39863550 0.32833650 0.68629900 1.0
O O20 1 0.10045900 0.82541600 0.82761400 1.0
O O21 1 0.39863550 0.67166350 0.18629900 1.0
O O22 1 0.26779300 0.93757500 0.70312500 1.0
O O23 1 0.23026600 0.43727400 0.80433100 1.0
O O24 1 0.23026600 0.56272600 0.30433100 1.0
O O25 1 0.26779300 0.06242500 0.20312500 1.0
O O26 1 0.99630750 0.58061250 0.39450300 1.0
O O27 1 0.99630750 0.41938750 0.89450300 1.0
O O28 1 0.60045900 0.67458400 0.32761400 1.0
O O29 1 0.89863550 0.82833650 0.68629900 1.0
O O30 1 0.60045900 0.32541600 0.82761400 1.0
O O31 1 0.89863550 0.17166350 0.18629900 1.0
O O32 1 0.76779300 0.43757500 0.70312500 1.0
O O33 1 0.73026600 0.93727400 0.80433100 1.0
O O34 1 0.73026600 0.06272600 0.30433100 1.0
O O35 1 0.76779300 0.56242500 0.20312500 1.0
|
[
[
0.36639283681737167,
0.4094202126686564,
5.734948079007477
],
[
1.9904312185524504,
1.9125826923948464,
0.7327595731138501
],
[
4.261705851561417,
5.058774905967892,
-1.3864980645902312
],
[
2.631492171630932,
3.6030988664781227,
3.5972567037707432
],
[
1.0888762162033063,
3.685083955675477,
-1.917650177476226
],
[
4.0102782732550155,
1.8319650281563062,
-2.0962277187119276
],
[
2.65916548476036,
0.009566483045200053,
3.2470006086598184
],
[
4.983913900928512,
2.74455918400318,
1.2873663045086898
],
[
2.828683566987111,
3.2088081950204455,
-2.2720317975652664
],
[
0.2634070361536167,
2.3234142633543273,
-1.0303923164434803
],
[
3.5516118738626066,
0.4070697794061159,
5.234042753697652
],
[
1.0177478572645926,
5.105607837890663,
-0.8709813593366682
],
[
0.4064007846079886,
3.9812220717560813,
4.74453321208869
],
[
4.167130325813692,
1.4993787215068197,
-0.36901993141705275
],
[
1.1131689430960556,
3.6782193725488987,
1.8745791508297078
],
[
0.9011129066638451,
1.13681889909344,
3.6627456887173575
],
[
3.491936903941688,
1.825759445009879,
2.49736734935058
],
[
3.7044228616776604,
4.363853935231577,
0.7104841594442701
]
] |
[
[
5.360832338076022,
0,
-1.7958777054604524
],
[
-0.7141549896388117,
5.491666501262946,
-2.1318072779752506
],
[
0,
0,
8.25895965
]
] |
[
20,
20,
20,
20,
13,
13,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.951053
| 1.6355
| 0.041141
| 9
| 9
|
[
"Al",
"Ca",
"Mo",
"O"
] |
mp-1039222
|
mp-1039222
|
MgCd
|
# generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06870609
_cell_length_b 6.06870609
_cell_length_c 7.31411199
_cell_angle_alpha 75.87935765
_cell_angle_beta 75.87935765
_cell_angle_gamma 30.55556469
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd
_chemical_formula_sum 'Mg3 Cd3'
_cell_volume 132.49034737
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.99795700 0.99795700 0.00366000 1
Mg Mg1 1 0.94461500 0.94461500 0.60878300 1
Mg Mg2 1 0.66824500 0.66824500 0.66576400 1
Cd Cd3 1 0.60949500 0.60949500 0.27993600 1
Cd Cd4 1 0.33385800 0.33385800 0.33553700 1
Cd Cd5 1 0.27916200 0.27916200 0.93965400 1
|
# generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.70847201
_cell_length_b 3.19819600
_cell_length_c 7.31411199
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.64930792
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd
_chemical_formula_sum 'Mg6 Cd6'
_cell_volume 264.98069498
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.99795700 0.00000000 0.99634000 1.0
Mg Mg1 1 0.94461500 0.00000000 0.39121700 1.0
Mg Mg2 1 0.66824500 0.00000000 0.33423600 1.0
Mg Mg3 1 0.49795700 0.50000000 0.99634000 1.0
Mg Mg4 1 0.44461500 0.50000000 0.39121700 1.0
Mg Mg5 1 0.16824500 0.50000000 0.33423600 1.0
Cd Cd6 1 0.60949500 0.00000000 0.72006400 1.0
Cd Cd7 1 0.83385800 0.50000000 0.66446300 1.0
Cd Cd8 1 0.77916200 0.50000000 0.06034600 1.0
Cd Cd9 1 0.10949500 0.50000000 0.72006400 1.0
Cd Cd10 1 0.33385800 0.00000000 0.66446300 1.0
Cd Cd11 1 0.27916200 0.00000000 0.06034600 1.0
|
[
[
-5.5059476776574956e-18,
0.023142800926039653,
0.02072012931538892
],
[
-1.3768439989092874e-16,
0.6273930637732236,
4.288706698609995
],
[
-8.498878192711446e-16,
3.7580714249722083,
3.8871138175925073
],
[
-1.1495930931228515e-15,
4.423582709556064,
0.8911601853047894
],
[
1.5990980012874287,
1.882031929248188,
1.9621926660512703
],
[
1.5990980012874283,
2.501620103232844,
6.218811913745569
]
] |
[
[
3.1981960025748584,
0,
1.9583302487995802e-16
],
[
-1.5990980012874305,
5.663925826245585,
-1.480548352425514
],
[
0,
0,
7.31411199
]
] |
[
12,
12,
12,
48,
48,
48
] |
[
1,
1,
1
] | -0.05457
| 0
| 0.044361
| 8
| 8
|
[
"Cd",
"Mg"
] |
mp-554811
|
mp-554811
|
TbVO3
|
# generated using pymatgen
data_TbVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35105400
_cell_length_b 5.75067200
_cell_length_c 7.66421100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbVO3
_chemical_formula_sum 'Tb4 V4 O12'
_cell_volume 235.84429964
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.51967900 0.56896300 0.75000000 1
Tb Tb1 1 0.98032100 0.06896300 0.75000000 1
Tb Tb2 1 0.48032100 0.43103700 0.25000000 1
Tb Tb3 1 0.01967900 0.93103700 0.25000000 1
V V4 1 0.00000000 0.50000000 0.00000000 1
V V5 1 0.50000000 0.00000000 0.50000000 1
V V6 1 0.00000000 0.50000000 0.50000000 1
V V7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.69575600 0.31042400 0.94193900 1
O O9 1 0.30424400 0.68957600 0.44193900 1
O O10 1 0.80424400 0.81042400 0.55806100 1
O O11 1 0.19575600 0.18957600 0.44193900 1
O O12 1 0.69575600 0.31042400 0.55806100 1
O O13 1 0.88422800 0.54496400 0.25000000 1
O O14 1 0.19575600 0.18957600 0.05806100 1
O O15 1 0.38422800 0.95503600 0.75000000 1
O O16 1 0.80424400 0.81042400 0.94193900 1
O O17 1 0.61577200 0.04496400 0.25000000 1
O O18 1 0.30424400 0.68957600 0.05806100 1
O O19 1 0.11577200 0.45503600 0.75000000 1
|
# generated using pymatgen
data_TbVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35105400
_cell_length_b 5.75067200
_cell_length_c 7.66421100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbVO3
_chemical_formula_sum 'Tb4 V4 O12'
_cell_volume 235.84429964
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.51967900 0.56896300 0.75000000 1.0
Tb Tb1 1 0.98032100 0.06896300 0.75000000 1.0
Tb Tb2 1 0.48032100 0.43103700 0.25000000 1.0
Tb Tb3 1 0.01967900 0.93103700 0.25000000 1.0
V V4 1 0.00000000 0.50000000 0.00000000 1.0
V V5 1 0.50000000 0.00000000 0.50000000 1.0
V V6 1 0.00000000 0.50000000 0.50000000 1.0
V V7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.69575600 0.31042400 0.94193900 1.0
O O9 1 0.30424400 0.68957600 0.44193900 1.0
O O10 1 0.80424400 0.81042400 0.55806100 1.0
O O11 1 0.19575600 0.18957600 0.44193900 1.0
O O12 1 0.69575600 0.31042400 0.55806100 1.0
O O13 1 0.88422800 0.54496400 0.25000000 1.0
O O14 1 0.19575600 0.18957600 0.05806100 1.0
O O15 1 0.38422800 0.95503600 0.75000000 1.0
O O16 1 0.80424400 0.81042400 0.94193900 1.0
O O17 1 0.61577200 0.04496400 0.25000000 1.0
O O18 1 0.30424400 0.68957600 0.05806100 1.0
O O19 1 0.11577200 0.45503600 0.75000000 1.0
|
[
[
2.7808303916660004,
3.271919593136,
5.74815825
],
[
5.245750608334,
0.39658359313599995,
5.74815825
],
[
2.570223608334,
2.478752406864,
1.9160527500000002
],
[
0.10530339166599967,
5.354088406864,
1.9160527500000004
],
[
-1.7606355144365768e-16,
2.875336,
1.7606355144365768e-16
],
[
2.675527,
0,
3.8321055
],
[
-1.7606355144365768e-16,
2.875336,
3.8321055
],
[
2.675527,
0,
1.6382877882911603e-16
],
[
3.7230279268240003,
1.7851466049279998,
7.219219245129
],
[
1.628026073176,
3.9655253950719995,
3.3871137451290005
],
[
4.303553073176,
4.660482604928,
4.277097254871001
],
[
1.047500926824,
1.0901893950719999,
3.387113745129
],
[
3.7230279268240003,
1.7851466049279998,
4.277097254871
],
[
4.731551776312,
3.133909215808,
1.9160527500000004
],
[
1.047500926824,
1.0901893950719999,
0.4449917548710001
],
[
2.056024776312,
5.492098784192,
5.74815825
],
[
4.303553073176,
4.660482604928,
7.2192192451290005
],
[
3.295029223688,
0.25857321580799997,
1.9160527500000002
],
[
1.628026073176,
3.9655253950719995,
0.44499175487100034
],
[
0.6195022236879999,
2.616762784192,
5.74815825
]
] |
[
[
5.351054,
0,
3.2765755765823207e-16
],
[
-3.5212710288731536e-16,
5.750672,
3.5212710288731536e-16
],
[
0,
0,
7.664211
]
] |
[
65,
65,
65,
65,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.292328
| 1.4396
| 0
| 62
| 62
|
[
"O",
"Tb",
"V"
] |
mp-1223231
|
mp-1223231
|
KTl(CoSe)4
|
# generated using pymatgen
data_KTl(CoSe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89064100
_cell_length_b 3.89064100
_cell_length_c 13.30872100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTl(CoSe)4
_chemical_formula_sum 'K1 Tl1 Co4 Se4'
_cell_volume 201.45527284
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.00000000 0.50000000 0.25034900 1
Co Co3 1 0.50000000 0.00000000 0.74965100 1
Co Co4 1 0.50000000 0.00000000 0.25034900 1
Co Co5 1 0.00000000 0.50000000 0.74965100 1
Se Se6 1 0.50000000 0.50000000 0.15206200 1
Se Se7 1 0.00000000 0.00000000 0.65112500 1
Se Se8 1 0.00000000 0.00000000 0.34887500 1
Se Se9 1 0.50000000 0.50000000 0.84793800 1
|
# generated using pymatgen
data_KTl(CoSe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89064100
_cell_length_b 3.89064100
_cell_length_c 13.30872100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTl(CoSe)4
_chemical_formula_sum 'K1 Tl1 Co4 Se4'
_cell_volume 201.45527284
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1.0
Co Co2 1 0.00000000 0.50000000 0.25034900 1.0
Co Co3 1 0.50000000 0.00000000 0.74965100 1.0
Co Co4 1 0.50000000 0.00000000 0.25034900 1.0
Co Co5 1 0.00000000 0.50000000 0.74965100 1.0
Se Se6 1 0.50000000 0.50000000 0.15206200 1.0
Se Se7 1 0.00000000 0.00000000 0.65112500 1.0
Se Se8 1 0.00000000 0.00000000 0.34887500 1.0
Se Se9 1 0.50000000 0.50000000 0.84793800 1.0
|
[
[
1.9453204999999998,
1.9453205,
6.6543605
],
[
0,
0,
0
],
[
-1.1911652618203644e-16,
1.9453205,
3.331824993629
],
[
1.9453205,
0,
9.976896006371
],
[
1.9453205,
0,
3.331824993629
],
[
-1.1911652618203644e-16,
1.9453205,
9.976896006371
],
[
1.9453204999999998,
1.9453205,
2.023750732702
],
[
0,
0,
8.665640961125
],
[
0,
0,
4.6430800388749995
],
[
1.9453204999999998,
1.9453205,
11.284970267298
]
] |
[
[
3.890641,
0,
2.382330523640729e-16
],
[
-2.382330523640729e-16,
3.890641,
2.382330523640729e-16
],
[
0,
0,
13.308721
]
] |
[
19,
81,
27,
27,
27,
27,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.540048
| 0
| 0.035964
| 123
| 123
|
[
"Co",
"K",
"Se",
"Tl"
] |
mp-7573
|
mp-7573
|
Co(BW)2
|
# generated using pymatgen
data_Co(BW)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52250889
_cell_length_b 4.52250889
_cell_length_c 4.52250889
_cell_angle_alpha 138.73673303
_cell_angle_beta 119.14206571
_cell_angle_gamma 76.19230545
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co(BW)2
_chemical_formula_sum 'Co1 B2 W2'
_cell_volume 51.96347282
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.70494800 0.50000000 0.20494800 1
B B2 1 0.29505200 0.50000000 0.79505200 1
W W3 1 0.70038200 0.20038200 0.50000000 1
W W4 1 0.29961800 0.79961800 0.50000000 1
|
# generated using pymatgen
data_Co(BW)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18708800
_cell_length_b 4.58102800
_cell_length_c 7.11821601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co(BW)2
_chemical_formula_sum 'Co2 B4 W4'
_cell_volume 103.92694595
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.50000000 0.50000000 0.50000000 1.0
B B2 1 0.00000000 0.20494800 0.50000000 1.0
B B3 1 0.00000000 0.79505200 0.50000000 1.0
B B4 1 0.50000000 0.70494800 0.00000000 1.0
B B5 1 0.50000000 0.29505200 0.00000000 1.0
W W6 1 0.50000000 0.00000000 0.29961800 1.0
W W7 1 0.50000000 0.00000000 0.70038200 1.0
W W8 1 0.00000000 0.50000000 0.79961800 1.0
W W9 1 0.00000000 0.50000000 0.20038200 1.0
|
[
[
0,
0,
0
],
[
2.107149689962019,
2.7156168676577694,
3.448420878596986
],
[
1.7490849885769841,
1.1366060873087944,
4.39944197008933
],
[
0.8594076374016614,
1.1541953373211717,
2.239919217574622
],
[
2.9968270411373417,
2.698027617645392,
5.607943631111695
]
] |
[
[
2.9826845551295653,
0,
1.1229972330915667
],
[
0.8735501234094376,
3.8522229549665634,
2.2023567257029613
],
[
0,
0,
4.522508889891788
]
] |
[
27,
5,
5,
74,
74
] |
[
1,
1,
1
] | -0.458453
| 0
| 0
| 71
| 71
|
[
"Co",
"B",
"W"
] |
mp-35205
|
mp-35205
|
LiErSe2
|
# generated using pymatgen
data_LiErSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01473122
_cell_length_b 7.01473122
_cell_length_c 7.01473122
_cell_angle_alpha 132.50765244
_cell_angle_beta 132.50765244
_cell_angle_gamma 69.42841715
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiErSe2
_chemical_formula_sum 'Li2 Er2 Se4'
_cell_volume 184.03420007
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Er Er2 1 0.25000000 0.75000000 0.50000000 1
Er Er3 1 0.50000000 0.50000000 0.00000000 1
Se Se4 1 0.74570300 0.74570300 0.00000000 1
Se Se5 1 0.49570300 0.99570300 0.50000000 1
Se Se6 1 0.25429700 0.25429700 0.00000000 1
Se Se7 1 0.00429700 0.50429700 0.50000000 1
|
# generated using pymatgen
data_LiErSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64946200
_cell_length_b 5.64946200
_cell_length_c 11.53225800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiErSe2
_chemical_formula_sum 'Li4 Er4 Se8'
_cell_volume 368.06840012
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.50000000 0.00000000 0.75000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.00000000 0.50000000 0.25000000 1.0
Er Er4 1 0.00000000 0.50000000 0.75000000 1.0
Er Er5 1 0.50000000 0.50000000 0.00000000 1.0
Er Er6 1 0.50000000 0.00000000 0.25000000 1.0
Er Er7 1 0.00000000 0.00000000 0.50000000 1.0
Se Se8 1 0.50000000 0.50000000 0.75429700 1.0
Se Se9 1 0.00000000 0.50000000 0.50429700 1.0
Se Se10 1 0.00000000 0.00000000 0.74570300 1.0
Se Se11 1 0.00000000 0.50000000 0.99570300 1.0
Se Se12 1 0.00000000 0.00000000 0.25429700 1.0
Se Se13 1 0.50000000 0.00000000 0.00429700 1.0
Se Se14 1 0.50000000 0.50000000 0.24570300 1.0
Se Se15 1 0.50000000 0.00000000 0.49570300 1.0
|
[
[
0,
0,
0
],
[
3.6281711105001446,
1.2683489406884998,
1.232408816068296
],
[
0.5421746260878427,
3.805046822065499,
1.232408816259675
],
[
2.085172868293994,
2.536697881376999,
4.739774426163986
],
[
3.109839326810872,
3.783246440472945,
0.05419679782752463
],
[
1.5668410846047214,
5.0515953811614445,
3.561562407923214
],
[
1.0605064097771155,
1.2901493222810536,
2.4106208345004463
],
[
-0.4824918324290355,
2.5584982629695534,
-1.0967447754038648
]
] |
[
[
5.171169352706296,
0,
-2.2749567940273945
],
[
-1.0008236161183084,
5.073395762753999,
-2.274956793644636
],
[
0,
0,
7.014731220000002
]
] |
[
3,
3,
68,
68,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.910036
| 1.6045
| 0.018637
| 141
| 141
|
[
"Er",
"Li",
"Se"
] |
mp-11722
|
mp-11722
|
PrGe2
|
# generated using pymatgen
data_PrGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65372619
_cell_length_b 8.65372619
_cell_length_c 8.65372619
_cell_angle_alpha 151.94453208
_cell_angle_beta 151.94453208
_cell_angle_gamma 40.09430956
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrGe2
_chemical_formula_sum 'Pr2 Ge4'
_cell_volume 143.07373212
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
Pr Pr1 1 0.25000000 0.75000000 0.50000000 1
Ge Ge2 1 0.82983400 0.32983400 0.50000000 1
Ge Ge3 1 0.07983400 0.07983400 0.00000000 1
Ge Ge4 1 0.67016600 0.17016600 0.50000000 1
Ge Ge5 1 0.92016600 0.92016600 0.00000000 1
|
# generated using pymatgen
data_PrGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19518000
_cell_length_b 4.19518000
_cell_length_c 16.25880800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrGe2
_chemical_formula_sum 'Pr4 Ge8'
_cell_volume 286.14746394
_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 0.50000000 0.50000000 0.00000000 1.0
Pr Pr1 1 0.00000000 0.50000000 0.75000000 1.0
Pr Pr2 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge4 1 0.50000000 0.00000000 0.67016600 1.0
Ge Ge5 1 0.00000000 0.00000000 0.92016600 1.0
Ge Ge6 1 0.50000000 0.00000000 0.82983400 1.0
Ge Ge7 1 0.50000000 0.50000000 0.57983400 1.0
Ge Ge8 1 0.00000000 0.50000000 0.17016600 1.0
Ge Ge9 1 0.50000000 0.50000000 0.42016600 1.0
Ge Ge10 1 0.00000000 0.50000000 0.32983400 1.0
Ge Ge11 1 0.00000000 0.00000000 0.07983400 1.0
|
[
[
1.9080074542413574,
2.0310682160823035,
-1.0168761314225532
],
[
0.8269744401696737,
3.046602324123455,
3.3099869636365495
],
[
3.2936882025168503,
1.3398307079665812,
4.5293475386712885
],
[
0.30464773420380914,
0.3242965999254293,
1.2193605751529442
],
[
2.6843927341092324,
0.6912375081157225,
2.0906263883654006
],
[
3.5113671742789063,
3.7378398322391777,
5.400613352001951
]
] |
[
[
4.070073482384725,
0,
-1.0168761315407584
],
[
-0.25405857390201,
4.062136432164607,
-1.016876131304348
],
[
0,
0,
8.65372619
]
] |
[
59,
59,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.618827
| 0
| 0.045522
| 141
| 141
|
[
"Pr",
"Ge"
] |
mp-646586
|
mp-646586
|
Sm6InCo2
|
# generated using pymatgen
data_Sm6InCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54934451
_cell_length_b 8.54934451
_cell_length_c 8.54934451
_cell_angle_alpha 112.41609455
_cell_angle_beta 108.85596855
_cell_angle_gamma 107.18630266
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm6InCo2
_chemical_formula_sum 'Sm12 In2 Co4'
_cell_volume 479.97986678
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67914700 0.86747100 0.18832400 1
Sm Sm1 1 0.81540000 0.21276600 0.02816600 1
Sm Sm2 1 0.97577600 0.26793200 0.70784400 1
Sm Sm3 1 0.32085300 0.13252900 0.81167600 1
Sm Sm4 1 0.67914700 0.49082300 0.81167600 1
Sm Sm5 1 0.81540000 0.78723400 0.60263400 1
Sm Sm6 1 0.02422400 0.73206800 0.29215600 1
Sm Sm7 1 0.18460000 0.78723400 0.97183400 1
Sm Sm8 1 0.56008800 0.26793200 0.29215600 1
Sm Sm9 1 0.18460000 0.21276600 0.39736600 1
Sm Sm10 1 0.43991200 0.73206800 0.70784400 1
Sm Sm11 1 0.32085300 0.50917700 0.18832400 1
In In12 1 0.50000000 0.00000000 0.50000000 1
In In13 1 0.00000000 0.50000000 0.50000000 1
Co Co14 1 0.35369700 0.50000000 0.85369700 1
Co Co15 1 0.89003200 0.89003200 0.00000000 1
Co Co16 1 0.10996800 0.10996800 0.00000000 1
Co Co17 1 0.64630300 0.50000000 0.14630300 1
|
# generated using pymatgen
data_Sm6InCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.50993000
_cell_length_b 9.94674800
_cell_length_c 10.14833000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm6InCo2
_chemical_formula_sum 'Sm24 In4 Co8'
_cell_volume 959.95973364
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.81167600 0.00000000 0.32085300 1.0
Sm Sm1 1 0.28723400 0.31540000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.20784400 0.23206800 1.0
Sm Sm3 1 0.68832400 0.50000000 0.17914700 1.0
Sm Sm4 1 0.68832400 0.50000000 0.82085300 1.0
Sm Sm5 1 0.71276600 0.31540000 0.50000000 1.0
Sm Sm6 1 0.00000000 0.29215600 0.26793200 1.0
Sm Sm7 1 0.21276600 0.18460000 0.00000000 1.0
Sm Sm8 1 0.50000000 0.79215600 0.23206800 1.0
Sm Sm9 1 0.78723400 0.18460000 0.00000000 1.0
Sm Sm10 1 0.00000000 0.70784400 0.26793200 1.0
Sm Sm11 1 0.81167600 0.00000000 0.67914700 1.0
Sm Sm12 1 0.31167600 0.50000000 0.82085300 1.0
Sm Sm13 1 0.78723400 0.81540000 0.00000000 1.0
Sm Sm14 1 0.00000000 0.70784400 0.73206800 1.0
Sm Sm15 1 0.18832400 0.00000000 0.67914700 1.0
Sm Sm16 1 0.18832400 0.00000000 0.32085300 1.0
Sm Sm17 1 0.21276600 0.81540000 0.00000000 1.0
Sm Sm18 1 0.50000000 0.79215600 0.76793200 1.0
Sm Sm19 1 0.71276600 0.68460000 0.50000000 1.0
Sm Sm20 1 0.00000000 0.29215600 0.73206800 1.0
Sm Sm21 1 0.28723400 0.68460000 0.50000000 1.0
Sm Sm22 1 0.50000000 0.20784400 0.76793200 1.0
Sm Sm23 1 0.31167600 0.50000000 0.17914700 1.0
In In24 1 0.00000000 0.50000000 0.00000000 1.0
In In25 1 0.50000000 0.00000000 0.00000000 1.0
In In26 1 0.50000000 0.00000000 0.50000000 1.0
In In27 1 0.00000000 0.50000000 0.50000000 1.0
Co Co28 1 0.50000000 0.35369700 0.00000000 1.0
Co Co29 1 0.00000000 0.00000000 0.10996800 1.0
Co Co30 1 0.00000000 0.00000000 0.89003200 1.0
Co Co31 1 0.00000000 0.14630300 0.50000000 1.0
Co Co32 1 0.00000000 0.85369700 0.50000000 1.0
Co Co33 1 0.50000000 0.50000000 0.60996800 1.0
Co Co34 1 0.50000000 0.50000000 0.39003200 1.0
Co Co35 1 0.50000000 0.64630300 0.00000000 1.0
|
[
[
-0.6697551655593909,
3.533309778760833,
0.9364701103859354
],
[
-0.688660512355457,
1.4764378367204865,
6.355830603662738
],
[
2.573285511209224,
5.080007586984261,
-0.04417872212292692
],
[
4.45256037227204,
3.4059466659741666,
2.3236520212125984
],
[
5.995994273801212,
0.9196527173642846,
0.16558025034515397
],
[
1.4844400291343454,
5.462818608014513,
3.3173416023872058
],
[
1.2095196955034266,
1.8592488577507384,
3.3043008537214615
],
[
4.471465719068107,
5.462818608014512,
-3.0957084720642034
],
[
-0.7898529909499996,
5.080007586984261,
-2.4494657246265086
],
[
2.298365177578304,
1.4764378367204867,
-0.05721947078867113
],
[
4.57265819766265,
1.8592488577507378,
5.709587856225043
],
[
-2.2131890670885626,
6.019603727370716,
3.094541881253379
],
[
-0.26246252071660425,
6.939256444735,
0.3669823218090027
],
[
1.8914026033563252,
3.4696282223675,
-2.6446111892007327
],
[
4.753000722133415,
3.4696282223675,
-0.598021446594476
],
[
-0.47371247992810295,
0.7630961527146182,
0.6623578304374366
],
[
-3.8340177682177545,
6.1761602920203815,
5.360829191582034
],
[
-0.9701955154207644,
3.4696282223674992,
3.858143578193012
]
] |
[
[
8.09053545485851,
0,
-2.763064890420936
],
[
-4.307730248145859,
6.939256444735,
-2.526157487980529
],
[
0,
0,
8.54934451
]
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
49,
49,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.203488
| 0
| 0.000437
| 71
| 71
|
[
"Co",
"In",
"Sm"
] |
mp-866067
|
mp-866067
|
Nd2CdIn
|
# generated using pymatgen
data_Nd2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48286355
_cell_length_b 5.48286355
_cell_length_c 5.48286355
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2CdIn
_chemical_formula_sum 'Nd2 Cd1 In1'
_cell_volume 116.54866868
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 1
Nd Nd1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Nd2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75393999
_cell_length_b 7.75393999
_cell_length_c 7.75393999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2CdIn
_chemical_formula_sum 'Nd8 Cd4 In4'
_cell_volume 466.19467348
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.75000000 0.25000000 0.75000000 1.0
Nd Nd1 1 0.75000000 0.25000000 0.25000000 1.0
Nd Nd2 1 0.75000000 0.75000000 0.25000000 1.0
Nd Nd3 1 0.75000000 0.75000000 0.75000000 1.0
Nd Nd4 1 0.25000000 0.25000000 0.25000000 1.0
Nd Nd5 1 0.25000000 0.25000000 0.75000000 1.0
Nd Nd6 1 0.25000000 0.75000000 0.75000000 1.0
Nd Nd7 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.00000000 0.00000000 1.0
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.748299119783731,
3.3575545067011907,
8.224295325
],
[
1.5827663732612436,
1.1191848355670635,
2.741431775000001
],
[
3.165532746522487,
2.238369671134127,
5.482863549999999
],
[
0,
0,
0
]
] |
[
[
4.748299119783732,
0,
2.7414317749999997
],
[
1.5827663732612425,
4.476739342268254,
2.741431775
],
[
0,
0,
5.482863549999999
]
] |
[
60,
60,
48,
49
] |
[
1,
1,
1
] | -0.412202
| 0
| 0
| 225
| 225
|
[
"Nd",
"Cd",
"In"
] |
mp-865908
|
mp-865908
|
Yb2HgPb
|
# generated using pymatgen
data_Yb2HgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41554275
_cell_length_b 5.41554275
_cell_length_c 5.41554275
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2HgPb
_chemical_formula_sum 'Yb2 Hg1 Pb1'
_cell_volume 112.30807073
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.25000000 0.25000000 1
Yb Yb1 1 0.75000000 0.75000000 0.75000000 1
Hg Hg2 1 0.50000000 0.50000000 0.50000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Yb2HgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65873400
_cell_length_b 7.65873400
_cell_length_c 7.65873400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2HgPb
_chemical_formula_sum 'Yb8 Hg4 Pb4'
_cell_volume 449.23228372
_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 0.75000000 0.25000000 0.75000000 1.0
Yb Yb1 1 0.75000000 0.25000000 0.25000000 1.0
Yb Yb2 1 0.75000000 0.75000000 0.25000000 1.0
Yb Yb3 1 0.75000000 0.75000000 0.75000000 1.0
Yb Yb4 1 0.25000000 0.25000000 0.25000000 1.0
Yb Yb5 1 0.25000000 0.25000000 0.75000000 1.0
Yb Yb6 1 0.25000000 0.75000000 0.75000000 1.0
Yb Yb7 1 0.25000000 0.75000000 0.25000000 1.0
Hg Hg8 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg9 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg10 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg11 1 0.50000000 0.00000000 0.00000000 1.0
Pb Pb12 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.68999759678064,
3.316329104432202,
8.123314125
],
[
1.5633325322602134,
1.1054430348107342,
2.7077713750000005
],
[
3.126665064520427,
2.2108860696214685,
5.41554275
],
[
0,
0,
0
]
] |
[
[
4.689997596780641,
0,
2.707771375
],
[
1.563332532260212,
4.421772139242935,
2.7077713750000005
],
[
0,
0,
5.41554275
]
] |
[
70,
70,
80,
82
] |
[
1,
1,
1
] | -0.65705
| 0
| 0
| 225
| 225
|
[
"Yb",
"Hg",
"Pb"
] |
mp-3633
|
mp-3633
|
Er(Al2Fe)4
|
# generated using pymatgen
data_Er(Al2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62843325
_cell_length_b 6.62843325
_cell_length_c 6.62843325
_cell_angle_alpha 98.23532746
_cell_angle_beta 98.23532746
_cell_angle_gamma 135.52217230
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(Al2Fe)4
_chemical_formula_sum 'Er1 Al8 Fe4'
_cell_volume 188.86573413
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.66016300 0.00000000 0.66016200 1
Al Al2 1 0.00000000 0.66016300 0.66016200 1
Al Al3 1 0.00000000 0.33983800 0.33983800 1
Al Al4 1 0.33983800 0.00000000 0.33983700 1
Al Al5 1 0.72009200 0.50000000 0.22009200 1
Al Al6 1 0.50000000 0.72009200 0.22009200 1
Al Al7 1 0.50000000 0.27990800 0.77990800 1
Al Al8 1 0.27990800 0.50000000 0.77990800 1
Fe Fe9 1 0.50000000 0.50000000 0.50000000 1
Fe Fe10 1 0.00000000 0.00000000 0.50000000 1
Fe Fe11 1 0.50000000 0.00000000 0.00000000 1
Fe Fe12 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Er(Al2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67672200
_cell_length_b 8.67672200
_cell_length_c 5.01732000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(Al2Fe)4
_chemical_formula_sum 'Er2 Al16 Fe8'
_cell_volume 377.73146859
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.00000000 0.66016250 0.00000000 1.0
Al Al3 1 0.16016250 0.50000000 0.50000000 1.0
Al Al4 1 0.83983750 0.50000000 0.50000000 1.0
Al Al5 1 0.00000000 0.33983750 0.00000000 1.0
Al Al6 1 0.00000000 0.22009200 0.50000000 1.0
Al Al7 1 0.72009200 0.50000000 0.00000000 1.0
Al Al8 1 0.27990800 0.50000000 0.00000000 1.0
Al Al9 1 0.00000000 0.77990800 0.50000000 1.0
Al Al10 1 0.50000000 0.16016250 0.50000000 1.0
Al Al11 1 0.66016250 0.00000000 0.00000000 1.0
Al Al12 1 0.33983750 0.00000000 0.00000000 1.0
Al Al13 1 0.50000000 0.83983750 0.50000000 1.0
Al Al14 1 0.50000000 0.72009200 0.00000000 1.0
Al Al15 1 0.22009200 0.00000000 0.50000000 1.0
Al Al16 1 0.77990800 0.00000000 0.50000000 1.0
Al Al17 1 0.50000000 0.27990800 0.00000000 1.0
Fe Fe18 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe19 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe20 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe21 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe22 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe23 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe24 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe25 1 0.75000000 0.25000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.1111710887003663,
4.050337447616317,
5.647957398407742
],
[
1.5329339449766097,
4.050337447616317,
2.879380481815322
],
[
5.4332212826828,
2.085031518813615,
6.5974021353051535
],
[
3.8549818169088486,
2.085025383444649,
3.8288375261278693
],
[
1.8109855230746748,
1.350345626559497,
2.1993498464492265
],
[
2.833114865778527,
1.350345626559497,
6.327986134575324
],
[
4.133035717780494,
4.7850233398704365,
3.148801212075671
],
[
5.155165060484347,
4.7850233398704365,
7.277437500201768
],
[
1.161025097533803,
3.067684483214966,
7.103158932887186
],
[
3.4830752917795103,
3.067684483214966,
1.4241770483254976
],
[
2.322050195067606,
6.135368966429932,
4.263667990774373
],
[
2.3220501942457075,
1.3409945704824532e-16,
4.263667990438311
]
] |
[
[
4.644100388491415,
0,
1.8989027308766226
],
[
2.322050195067606,
6.135368966429932,
0.9494513657743728
],
[
0,
0,
6.62843325
]
] |
[
68,
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.431422
| 0
| 0
| 139
| 139
|
[
"Al",
"Er",
"Fe"
] |
mp-30851
|
mp-30851
|
Ti3Pt5
|
# generated using pymatgen
data_Ti3Pt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43133015
_cell_length_b 7.43133015
_cell_length_c 7.43133015
_cell_angle_alpha 136.61311440
_cell_angle_beta 112.50656167
_cell_angle_gamma 83.71228705
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Pt5
_chemical_formula_sum 'Ti6 Pt10'
_cell_volume 251.06932682
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.64483000 0.43532900 0.79049900 1
Ti Ti1 1 0.85517000 0.14566900 0.29049900 1
Ti Ti2 1 0.35517000 0.56467100 0.20950100 1
Ti Ti3 1 0.14483000 0.85433100 0.70950100 1
Ti Ti4 1 0.75000000 0.00000000 0.75000000 1
Ti Ti5 1 0.25000000 0.00000000 0.25000000 1
Pt Pt6 1 0.10392400 0.31667600 0.21275200 1
Pt Pt7 1 0.39607600 0.10882900 0.71275200 1
Pt Pt8 1 0.89607600 0.68332400 0.78724800 1
Pt Pt9 1 0.60392400 0.89117100 0.28724800 1
Pt Pt10 1 0.99310100 0.24310100 0.75000000 1
Pt Pt11 1 0.50689900 0.75689900 0.75000000 1
Pt Pt12 1 0.00689900 0.75689900 0.25000000 1
Pt Pt13 1 0.49310100 0.24310100 0.25000000 1
Pt Pt14 1 0.25000000 0.50000000 0.75000000 1
Pt Pt15 1 0.75000000 0.50000000 0.25000000 1
|
# generated using pymatgen
data_Ti3Pt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49384000
_cell_length_b 8.25654401
_cell_length_c 11.07004401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Pt5
_chemical_formula_sum 'Ti12 Pt20'
_cell_volume 502.13865457
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.70950100 0.50000000 0.85517000 1.0
Ti Ti1 1 0.20950100 0.50000000 0.64483000 1.0
Ti Ti2 1 0.29049900 0.50000000 0.14483000 1.0
Ti Ti3 1 0.79049900 0.50000000 0.35517000 1.0
Ti Ti4 1 0.00000000 0.25000000 0.00000000 1.0
Ti Ti5 1 0.00000000 0.75000000 0.00000000 1.0
Ti Ti6 1 0.20950100 0.00000000 0.35517000 1.0
Ti Ti7 1 0.70950100 0.00000000 0.14483000 1.0
Ti Ti8 1 0.79049900 0.00000000 0.64483000 1.0
Ti Ti9 1 0.29049900 0.00000000 0.85517000 1.0
Ti Ti10 1 0.50000000 0.75000000 0.50000000 1.0
Ti Ti11 1 0.50000000 0.25000000 0.50000000 1.0
Pt Pt12 1 0.28724800 0.50000000 0.39607600 1.0
Pt Pt13 1 0.78724800 0.50000000 0.10392400 1.0
Pt Pt14 1 0.71275200 0.50000000 0.60392400 1.0
Pt Pt15 1 0.21275200 0.50000000 0.89607600 1.0
Pt Pt16 1 0.00000000 0.25000000 0.75689900 1.0
Pt Pt17 1 0.00000000 0.25000000 0.24310100 1.0
Pt Pt18 1 0.00000000 0.75000000 0.24310100 1.0
Pt Pt19 1 0.00000000 0.75000000 0.75689900 1.0
Pt Pt20 1 0.50000000 0.75000000 0.00000000 1.0
Pt Pt21 1 0.50000000 0.25000000 0.00000000 1.0
Pt Pt22 1 0.78724800 0.00000000 0.89607600 1.0
Pt Pt23 1 0.28724800 0.00000000 0.60392400 1.0
Pt Pt24 1 0.21275200 0.00000000 0.10392400 1.0
Pt Pt25 1 0.71275200 0.00000000 0.39607600 1.0
Pt Pt26 1 0.50000000 0.75000000 0.25689900 1.0
Pt Pt27 1 0.50000000 0.75000000 0.74310100 1.0
Pt Pt28 1 0.50000000 0.25000000 0.74310100 1.0
Pt Pt29 1 0.50000000 0.25000000 0.25689900 1.0
Pt Pt30 1 0.00000000 0.25000000 0.50000000 1.0
Pt Pt31 1 0.00000000 0.75000000 0.50000000 1.0
|
[
[
5.009200661123272,
2.350660502655081,
5.3846425855853095
],
[
3.1467631488090855,
0.9585442481052328,
2.6349707656785473
],
[
1.9201978542907596,
4.267748998865546,
6.922066078344605
],
[
3.7826353666049455,
5.659865253415395,
9.671737898251367
],
[
6.473233419408477,
4.963807126140471,
6.022052755100926
],
[
5.56090322739737,
1.6546023753801566,
8.315401238326528
],
[
6.184234068301798,
5.930597912484597,
11.017787497643805
],
[
4.590144451995029,
3.997009721386842,
7.593555057684131
],
[
0.7451644471122332,
0.687811589036029,
1.2889211662861089
],
[
2.3392540634190016,
2.6213997801337854,
4.713153606245784
],
[
2.1658854684799587,
3.3548651579113047,
1.9868866833857244
],
[
5.67584323894518,
6.5727490943696365,
8.02647349731859
],
[
4.763513046934072,
3.2635443436093228,
10.31982198054419
],
[
1.253555276468851,
0.045660407150991136,
4.280235166611324
],
[
3.0085341617014616,
1.6546023753801564,
7.300028573577757
],
[
3.9208643537125694,
4.9638071261404715,
5.006680090352157
]
] |
[
[
5.104738131391816,
0,
2.03074532949754
],
[
1.8246603840222155,
6.618409501520627,
2.844633183990586
],
[
0,
0,
7.431330150441788
]
] |
[
22,
22,
22,
22,
22,
22,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.941713
| 0
| 0
| 72
| 72
|
[
"Ti",
"Pt"
] |
mp-23818
|
mp-23818
|
BaLiH3
|
# generated using pymatgen
data_BaLiH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01875800
_cell_length_b 4.01875800
_cell_length_c 4.01875800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLiH3
_chemical_formula_sum 'Ba1 Li1 H3'
_cell_volume 64.90461295
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li1 1 0.50000000 0.50000000 0.50000000 1
H H2 1 0.50000000 0.00000000 0.50000000 1
H H3 1 0.50000000 0.50000000 0.00000000 1
H H4 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_BaLiH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01875800
_cell_length_b 4.01875800
_cell_length_c 4.01875800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLiH3
_chemical_formula_sum 'Ba1 Li1 H3'
_cell_volume 64.90461295
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
H H2 1 0.50000000 0.00000000 0.50000000 1.0
H H3 1 0.50000000 0.50000000 0.00000000 1.0
H H4 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.009379,
2.009379,
2.0093790000000005
],
[
2.009379,
0,
2.009379
],
[
2.009379,
2.009379,
2.4607795606239095e-16
],
[
-1.2303897803119548e-16,
2.009379,
2.009379
]
] |
[
[
4.018758,
0,
2.4607795606239095e-16
],
[
-2.4607795606239095e-16,
4.018758,
2.4607795606239095e-16
],
[
0,
0,
4.018758
]
] |
[
56,
3,
1,
1,
1
] |
[
1,
1,
1
] | -0.613263
| 2.5084
| 0
| 221
| 221
|
[
"Ba",
"Li",
"H"
] |
mp-1025478
|
mp-1025478
|
TbAu3
|
# generated using pymatgen
data_TbAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08666100
_cell_length_b 5.20778100
_cell_length_c 6.17847200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAu3
_chemical_formula_sum 'Tb2 Au6'
_cell_volume 163.66906098
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.34486700 0.00000000 1
Tb Tb1 1 0.50000000 0.65513300 0.50000000 1
Au Au2 1 0.50000000 0.66150000 0.00000000 1
Au Au3 1 0.00000000 0.33850000 0.50000000 1
Au Au4 1 0.00000000 0.84137900 0.74509100 1
Au Au5 1 0.00000000 0.84137900 0.25490900 1
Au Au6 1 0.50000000 0.15862100 0.75490900 1
Au Au7 1 0.50000000 0.15862100 0.24509100 1
|
# generated using pymatgen
data_TbAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08666100
_cell_length_b 5.20778100
_cell_length_c 6.17847200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAu3
_chemical_formula_sum 'Tb2 Au6'
_cell_volume 163.66906098
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.65513300 0.00000000 1.0
Tb Tb1 1 0.50000000 0.34486700 0.50000000 1.0
Au Au2 1 0.50000000 0.33850000 0.00000000 1.0
Au Au3 1 0.00000000 0.66150000 0.50000000 1.0
Au Au4 1 0.00000000 0.15862100 0.74509100 1.0
Au Au5 1 0.00000000 0.15862100 0.25490900 1.0
Au Au6 1 0.50000000 0.84137900 0.75490900 1.0
Au Au7 1 0.50000000 0.84137900 0.24509100 1.0
|
[
[
-1.0997278107834456e-16,
1.7959918101269998,
1.0997278107834456e-16
],
[
2.5433305,
3.4117891898729997,
3.0892360000000005
],
[
2.5433305,
3.4449471314999998,
3.666762516911084e-16
],
[
-1.0794244272435356e-16,
1.7628338685,
3.089236
],
[
-2.683028198433497e-16,
4.381717569999,
4.603523880952
],
[
-2.683028198433497e-16,
4.381717569999,
1.5749481190480004
],
[
2.5433305,
0.826063430001,
4.6641841190480005
],
[
2.5433305,
0.826063430001,
1.5142878809520002
]
] |
[
[
5.086661,
0,
3.1146815559988375e-16
],
[
-3.188846166155201e-16,
5.207781,
3.188846166155201e-16
],
[
0,
0,
6.178472
]
] |
[
65,
65,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.714529
| 0
| 0
| 59
| 59
|
[
"Tb",
"Au"
] |
mp-1516784
|
mp-1516784
|
Sr2CeBiO6
|
# generated using pymatgen
data_Sr2CeBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03216940
_cell_length_b 6.22938287
_cell_length_c 8.65656709
_cell_angle_alpha 89.98396887
_cell_angle_beta 89.90805091
_cell_angle_gamma 90.00080486
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CeBiO6
_chemical_formula_sum 'Sr4 Ce2 Bi2 O12'
_cell_volume 325.28473041
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51368894 0.55065198 0.25006813 1
Sr Sr1 1 0.98639975 0.05068715 0.25004971 1
Sr Sr2 1 0.48631106 0.44934802 0.74993187 1
Sr Sr3 1 0.01360025 0.94931285 0.74995029 1
Ce Ce4 1 0.50000000 -0.00000000 -0.00000000 1
Ce Ce5 1 0.00000000 0.50000000 0.50000000 1
Bi Bi6 1 0.00000000 0.50000000 -0.00000000 1
Bi Bi7 1 0.50000000 -0.00000000 0.50000000 1
O O8 1 0.20027557 0.19986640 0.94561282 1
O O9 1 0.29952178 0.69968431 0.55452109 1
O O10 1 0.79972443 0.80013360 0.05438718 1
O O11 1 0.70047822 0.30031569 0.44547891 1
O O12 1 0.30200274 0.70236788 0.94340802 1
O O13 1 0.19787034 0.20262374 0.55672427 1
O O14 1 0.69799726 0.29763212 0.05659198 1
O O15 1 0.80212966 0.79737626 0.44327573 1
O O16 1 0.39635540 0.95793917 0.24895275 1
O O17 1 0.10354116 0.45797646 0.25083213 1
O O18 1 0.60364460 0.04206083 0.75104725 1
O O19 1 0.89645884 0.54202354 0.74916787 1
|
# generated using pymatgen
data_Sr2CeBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03216940
_cell_length_b 6.22938287
_cell_length_c 10.55892141
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.93188480
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CeBiO6
_chemical_formula_sum 'Sr4 Ce2 Bi2 O12'
_cell_volume 325.28474276
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73637919 0.55065198 0.25006813 1.0
Sr Sr1 1 0.26362081 0.05065198 0.24993187 1.0
Sr Sr2 1 0.26362081 0.44934802 0.74993187 1.0
Sr Sr3 1 0.73637919 0.94934802 0.75006813 1.0
Ce Ce4 1 0.50000000 0.00000000 0.00000000 1.0
Ce Ce5 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi6 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.74533725 0.19986640 0.94561282 1.0
O O9 1 0.25466275 0.69986640 0.55438718 1.0
O O10 1 0.25466275 0.80013360 0.05438718 1.0
O O11 1 0.74533725 0.30013360 0.44561282 1.0
O O12 1 0.64140528 0.70236788 0.94340802 1.0
O O13 1 0.35859472 0.20236788 0.55659198 1.0
O O14 1 0.35859472 0.29763212 0.05659198 1.0
O O15 1 0.64140528 0.79763212 0.44340802 1.0
O O16 1 0.85259735 0.95793917 0.24895275 1.0
O O17 1 0.14740265 0.45793917 0.25104725 1.0
O O18 1 0.14740265 0.04206083 0.75104725 1.0
O O19 1 0.85259735 0.54206083 0.74895275 1.0
|
[
[
2.9335566436900122,
3.430221876914314,
6.49558352127588
],
[
0.08204348350332145,
0.3157496515465855,
6.492038311385945
],
[
3.098695292823869,
2.7991607485950216,
2.168921120277427
],
[
5.95020845301056,
5.913632973962749,
2.172466330167362
],
[
3.0160808161446133,
0,
8.661407343974126
],
[
0.00004515211232718423,
3.1146913127546676,
4.327412066802527
],
[
0.00004515211232718423,
3.1146913127546676,
8.655695611802527
],
[
3.0160808161446133,
0,
4.3331237989741265
],
[
4.824085071830657,
1.245044279583099,
0.47819965278691845
],
[
4.225461027387369,
4.358601284055488,
3.861879537328802
],
[
1.2081668646832229,
4.984338345926237,
8.186304988766388
],
[
1.8067909091265115,
1.8707813414538481,
4.8026251042245045
],
[
4.210495718001834,
4.375318268387827,
0.4954250430611775
],
[
4.83859405695294,
1.262220805471721,
3.844657954319484
],
[
1.8217562185120482,
1.8540643571215099,
8.16907959849213
],
[
1.1936578795609423,
4.967161820037614,
4.819846687233823
],
[
3.64136830161259,
5.967369621892833,
6.505664847530902
],
[
5.4076259767836365,
2.8529106028162707,
6.493101872253607
],
[
2.3908836349012916,
0.26201300361650187,
2.1588397940224056
],
[
0.6246259597302443,
3.3764720226930645,
2.171402769299699
]
] |
[
[
6.032161632289227,
0,
0.0096805079482532
],
[
0.00009030422465436845,
6.229382625509336,
-0.001742956394945719
],
[
0,
0,
8.65656709
]
] |
[
38,
38,
38,
38,
58,
58,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.915537
| 0
| 0.027068
| 14
| 14
|
[
"Bi",
"Ce",
"O",
"Sr"
] |
mp-1227842
|
mp-1227842
|
BaLaTiFeO6
|
# generated using pymatgen
data_BaLaTiFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65273465
_cell_length_b 5.65273465
_cell_length_c 9.79082279
_cell_angle_alpha 73.22134800
_cell_angle_beta 73.22134800
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLaTiFeO6
_chemical_formula_sum 'Ba2 La2 Ti2 Fe2 O12'
_cell_volume 255.44109523
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87500000 0.87500000 0.37500000 1
Ba Ba1 1 0.37500000 0.37500000 0.87500000 1
La La2 1 0.62500000 0.62500000 0.12500000 1
La La3 1 0.12500000 0.12500000 0.62500000 1
Ti Ti4 1 0.25000000 0.25000000 0.25000000 1
Ti Ti5 1 0.75000000 0.75000000 0.75000000 1
Fe Fe6 1 0.50000000 0.50000000 0.50000000 1
Fe Fe7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.37333400 0.37333400 0.37333400 1
O O9 1 0.87333400 0.87333400 0.87333400 1
O O10 1 0.12666600 0.12666600 0.12666600 1
O O11 1 0.62666600 0.62666600 0.62666600 1
O O12 1 0.12666600 0.62000300 0.12666600 1
O O13 1 0.62666600 0.12000300 0.62666600 1
O O14 1 0.37333400 0.87999700 0.37333400 1
O O15 1 0.87333400 0.37999700 0.87333400 1
O O16 1 0.62000300 0.12666600 0.12666600 1
O O17 1 0.12000300 0.62666600 0.62666600 1
O O18 1 0.87999700 0.37333400 0.37333400 1
O O19 1 0.37999700 0.87333400 0.87333400 1
|
# generated using pymatgen
data_BaLaTiFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99417384
_cell_length_b 7.99417384
_cell_length_c 7.99417384
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLaTiFeO6
_chemical_formula_sum 'Ba4 La4 Ti4 Fe4 O24'
_cell_volume 510.88219124
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba2 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba3 1 0.25000000 0.75000000 0.75000000 1.0
La La4 1 0.25000000 0.75000000 0.25000000 1.0
La La5 1 0.25000000 0.25000000 0.75000000 1.0
La La6 1 0.75000000 0.75000000 0.75000000 1.0
La La7 1 0.75000000 0.25000000 0.25000000 1.0
Ti Ti8 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti9 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti10 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti11 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe12 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe13 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe14 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.50000000 0.00000000 0.24666800 1.0
O O17 1 0.50000000 0.00000000 0.75333200 1.0
O O18 1 0.50000000 0.24666800 0.00000000 1.0
O O19 1 0.50000000 0.75333200 0.00000000 1.0
O O20 1 0.74666800 0.00000000 0.00000000 1.0
O O21 1 0.25333200 0.00000000 0.00000000 1.0
O O22 1 0.50000000 0.50000000 0.74666800 1.0
O O23 1 0.50000000 0.50000000 0.25333200 1.0
O O24 1 0.50000000 0.74666800 0.50000000 1.0
O O25 1 0.50000000 0.25333200 0.50000000 1.0
O O26 1 0.74666800 0.50000000 0.50000000 1.0
O O27 1 0.25333200 0.50000000 0.50000000 1.0
O O28 1 0.00000000 0.00000000 0.74666800 1.0
O O29 1 0.00000000 0.00000000 0.25333200 1.0
O O30 1 0.00000000 0.24666800 0.50000000 1.0
O O31 1 0.00000000 0.75333200 0.50000000 1.0
O O32 1 0.24666800 0.00000000 0.50000000 1.0
O O33 1 0.75333200 0.00000000 0.50000000 1.0
O O34 1 0.00000000 0.50000000 0.24666800 1.0
O O35 1 0.00000000 0.50000000 0.75333200 1.0
O O36 1 0.00000000 0.74666800 0.00000000 1.0
O O37 1 0.00000000 0.25333200 0.00000000 1.0
O O38 1 0.24666800 0.50000000 0.00000000 1.0
O O39 1 0.75333200 0.50000000 0.00000000 1.0
|
[
[
0.9840148237186115,
0.6025835417999277,
6.527215159696478
],
[
4.920074118593056,
3.012917708999641,
3.2636074284823904
],
[
2.952044471155833,
1.8077506253997842,
9.790822689089435
],
[
6.888103766030278,
4.218084792599497,
6.527214957875346
],
[
5.904088942311667,
3.6155012507995696,
9.790822588178868
],
[
1.968029647437222,
1.205167083599856,
3.2636075293929556
],
[
3.936059294874444,
2.4103341671997125,
6.527215058785912
],
[
0,
0,
0
],
[
4.933189068163577,
3.0209489424447504,
8.180767504058265
],
[
0.9971297732891321,
0.6106147752450369,
1.6535524452723518
],
[
6.874988816459757,
4.210053559154389,
11.40087767229947
],
[
2.938929521585312,
1.799719391954675,
4.873662613513559
],
[
4.205008780829986,
4.210053559154388,
10.59584854821832
],
[
5.6810309548698354,
1.7997193919546755,
5.700437153218322
],
[
2.1910876348790547,
3.0209489424447504,
7.353992964353504
],
[
3.6671098089189034,
0.6106147752450364,
2.458581569353503
],
[
5.661361483378579,
1.8318395050667788,
10.595848548218322
],
[
4.1853393093387306,
4.242173672266492,
5.700437153218322
],
[
3.6867792804101582,
0.5784946621329342,
7.353992964353504
],
[
2.210757106370309,
2.9888288293326464,
2.4585815693535036
]
] |
[
[
5.412081468914294,
0,
1.6318036637859121
],
[
2.4600371208345955,
4.820668334399426,
1.6318036637859121
],
[
0,
0,
9.79082279
]
] |
[
56,
56,
57,
57,
22,
22,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.112632
| 1.8053
| 0.059951
| 216
| 216
|
[
"Ba",
"Fe",
"La",
"O",
"Ti"
] |
mp-863696
|
mp-863696
|
Pm2MgSi
|
# generated using pymatgen
data_Pm2MgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21218874
_cell_length_b 5.21218874
_cell_length_c 5.21218874
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2MgSi
_chemical_formula_sum 'Pm2 Mg1 Si1'
_cell_volume 100.12566239
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pm2MgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37114801
_cell_length_b 7.37114801
_cell_length_c 7.37114801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2MgSi
_chemical_formula_sum 'Pm8 Mg4 Si4'
_cell_volume 400.50265048
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.00000000 0.00000000 1.0
Si Si12 1 0.00000000 0.00000000 0.00000000 1.0
Si Si13 1 0.00000000 0.50000000 0.50000000 1.0
Si Si14 1 0.50000000 0.00000000 0.50000000 1.0
Si Si15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.513887858159205,
3.1918007140199944,
7.818283109999999
],
[
1.5046292860530683,
1.0639335713399984,
2.6060943700000005
],
[
3.0092585721061367,
2.127867142679997,
5.21218874
],
[
0,
0,
0
]
] |
[
[
4.513887858159205,
0,
2.6060943699999997
],
[
1.5046292860530681,
4.255734285359992,
2.60609437
],
[
0,
0,
5.212188739999999
]
] |
[
61,
61,
12,
14
] |
[
1,
1,
1
] | -0.271871
| 0
| 0
| 225
| 225
|
[
"Pm",
"Mg",
"Si"
] |
mp-1008865
|
mp-1008865
|
NdCd2
|
# generated using pymatgen
data_NdCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11310627
_cell_length_b 5.11310627
_cell_length_c 3.45230300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000349
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCd2
_chemical_formula_sum 'Nd1 Cd2'
_cell_volume 78.16442912
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.66666700 0.33333300 0.50000000 1
Cd Cd2 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_NdCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11310627
_cell_length_b 5.11310627
_cell_length_c 3.45230300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCd2
_chemical_formula_sum 'Nd1 Cd2'
_cell_volume 78.16443187
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.66666667 0.33333333 0.50000000 1.0
Cd Cd2 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.7261515000000007,
1.4760265887815813,
2.5565532249077214
],
[
1.7261515000000012,
2.9520531775631635,
1.79815440948735e-7
]
] |
[
[
3.452303,
0,
2.1139259093184026e-16
],
[
1.6953207589779255e-15,
4.428079766344746,
-2.55655286527684
],
[
0,
0,
5.11310627
]
] |
[
60,
48,
48
] |
[
1,
1,
1
] | -0.338722
| 0
| 0
| 191
| 191
|
[
"Cd",
"Nd"
] |
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