positions
listlengths 3
180
| cell
listlengths 9
9
| atomic_numbers
listlengths 1
60
| pbc
listlengths 3
3
| material_id
stringlengths 4
18
| reduced_formula
stringlengths 1
18
| space_group
stringclasses 174
values | chemical_system
stringlengths 1
19
| num_sites
int64 1
20
| cif
stringlengths 689
3.84k
| energy_above_hull
float64 0
0.1
| dft_band_gap
float64 0
9.72
⌀ | dft_bulk_modulus
float64 0.54
401
⌀ | dft_mag_density
float64 -0.18
0.23
⌀ | hhi_score
float64 0
9.1k
| ml_bulk_modulus
float64 1.13
399
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
3.4901977124999997,
1.3563815306077454,
1.3807562655672088,
1.1633992374999997,
2.972027029392254,
7.330249575567209,
1.1633992374999995,
7.300435589392254,
10.518230354432792,
3.490197712499999,
5.684790090607745,
4.568737044432792,
3.4901977124999997,
3.5278026527680044,
10.147136182755387,
1.1633992375,
0.8006059072319951,
4.197642872755387,
1.1633992374999997,
5.129014467231995,
1.7518504372446135,
3.490197712499999,
7.856211212768004,
7.701343747244613,
3.490197712499999,
4.758846802976515,
0.6790994403361053,
1.1633992374999995,
8.226378877023484,
6.6285927503361055,
1.1633992374999997,
3.8979703170234843,
11.219887179663896,
3.4901977124999997,
0.4304382429765152,
5.270393869663896,
3.4901977124999997,
1.1395183929802286,
9.333857343839389,
1.1633992374999997,
3.188890167019771,
3.3843640338393874,
1.1633992374999995,
7.517298727019771,
2.5651292761606137,
3.490197712499999,
5.467926952980228,
8.514622586160613
] |
[
4.65359695,
0,
2.849506304669693e-16,
-5.300771688406004e-16,
8.65681712,
5.300771688406004e-16,
0,
0,
11.89898662
] |
[
37,
37,
37,
37,
32,
32,
32,
32,
79,
79,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] |
alex<agm003618826>
|
RbGeAu2
|
Pnma
|
Au-Ge-Rb
| 16
|
# generated using pymatgen
data_RbGeAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65359695
_cell_length_b 8.65681712
_cell_length_c 11.89898662
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbGeAu2
_chemical_formula_sum 'Rb4 Ge4 Au8'
_cell_volume 479.35469440
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.15668363 0.11603982 1
Rb Rb1 1 0.25000000 0.34331637 0.61603982 1
Rb Rb2 1 0.25000000 0.84331637 0.88396018 1
Rb Rb3 1 0.75000000 0.65668363 0.38396018 1
Ge Ge4 1 0.75000000 0.40751729 0.85277314 1
Ge Ge5 1 0.25000000 0.09248271 0.35277314 1
Ge Ge6 1 0.25000000 0.59248271 0.14722686 1
Ge Ge7 1 0.75000000 0.90751729 0.64722686 1
Au Au8 1 0.75000000 0.54972246 0.05707204 1
Au Au9 1 0.25000000 0.95027754 0.55707204 1
Au Au10 1 0.25000000 0.45027754 0.94292796 1
Au Au11 1 0.75000000 0.04972246 0.44292796 1
Au Au12 1 0.75000000 0.13163249 0.78442456 1
Au Au13 1 0.25000000 0.36836751 0.28442456 1
Au Au14 1 0.25000000 0.86836751 0.21557544 1
Au Au15 1 0.75000000 0.63163249 0.71557544 1
| 0
| null | null | 0
| 1,892.533445
| 35.955051
|
[
-3.036349907373654e-17,
0.4958735709737173,
1.0390292494226188,
2.293586215,
2.0688106023284445,
4.334884919676894,
2.2935862149999995,
3.671972424953983,
1.0455458046577142,
-2.4962915770098966e-16,
4.076753523951415,
1.8937043273827527
] |
[
4.58717243,
0,
2.8088330167682427e-16,
-3.1649312528917626e-16,
5.168724982738388,
-2.4667582313868155,
0,
0,
6.64852634
] |
[
37,
37,
32,
79
] |
[
1,
1,
1
] |
alex<agm003632574>
|
Rb2GeAu
|
Amm2
|
Au-Ge-Rb
| 4
|
# generated using pymatgen
data_Rb2GeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58717243
_cell_length_b 5.72718204
_cell_length_c 6.64852634
_cell_angle_alpha 115.51266748
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2GeAu
_chemical_formula_sum 'Rb2 Ge1 Au1'
_cell_volume 157.63544771
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.09593731 0.19187461 1
Rb Rb1 1 0.50000000 0.40025550 0.80051100 1
Ge Ge2 1 0.50000000 0.71042132 0.42084265 1
Au Au3 1 0.00000000 0.78873485 0.57746970 1
| 0.08331
| null | null | 0.000016
| 3,088.458415
| 13.258967
|
[
2.024763005,
0,
2.309227830924,
-1.239809766552613e-16,
2.024763005,
3.984876859076001,
2.024763005,
2.024763005,
2.479619533105226e-16,
0,
0,
0,
-1.239809766552613e-16,
2.024763005,
1.3026138078478946,
2.024763005,
0,
4.991490882152106
] |
[
4.04952601,
0,
2.479619533105226e-16,
-2.479619533105226e-16,
4.04952601,
2.479619533105226e-16,
0,
0,
6.29410469
] |
[
19,
19,
11,
11,
8,
8
] |
[
1,
1,
1
] |
mp-6948
|
KNaO
|
P4/nmm
|
K-Na-O
| 6
|
# generated using pymatgen
data_KNaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04952601
_cell_length_b 4.04952601
_cell_length_c 6.29410469
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaO
_chemical_formula_sum 'K2 Na2 O2'
_cell_volume 103.21488852
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.36688742 1
K K1 1 0.00000000 0.50000000 0.63311258 1
Na Na2 1 0.50000000 0.50000000 0.00000000 1
Na Na3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.00000000 0.50000000 0.20695776 1
O O5 1 0.50000000 0.00000000 0.79304224 1
| 0.014688
| 2.1322
| null | null | 3,854.681774
| 34.941792
|
[
-0.225081772392966,
4.385790913837142,
8.28398061,
4.272992246845918,
1.013588181933207,
3.444310121447957e-16,
3.375948290380557,
1.686101365951968,
4.141990305,
0.6719621840723955,
3.7132777298183814,
4.141990305,
3.620312163584133,
4.829019302572643,
2.825874542382373,
1.596356926357656,
2.129329754687468,
1.3161157626176283,
2.4515535480952964,
3.2700493410828817,
6.967864847382373,
0.4275983108688198,
0.5703597931977066,
5.458106067617628,
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3.9285927655609476,
0.8553340866718644,
3.126602650222661,
4.170475878094578,
4.997324391671865,
1.1026474129961856,
1.4707863302094029,
7.428646523328137,
0.9213078242302905,
1.228903217675772,
3.2866562183281363
] |
[
5.6249853,
0,
3.444310121447957e-16,
-1.5770748255470468,
5.39937909577035,
3.444310121447957e-16,
0,
0,
8.28398061
] |
[
19,
19,
19,
19,
11,
11,
11,
11,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002176683>
|
KNaO
|
Cmce
|
K-Na-O
| 12
|
# generated using pymatgen
data_KNaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62498530
_cell_length_b 5.62498530
_cell_length_c 8.28398061
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.28226426
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaO
_chemical_formula_sum 'K4 Na4 O4'
_cell_volume 251.59632079
_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 0.81227690 0.18772310 1.00000000 1
K K1 1 0.18772310 0.81227690 1.00000000 1
K K2 1 0.31227690 0.68772310 0.50000000 1
K K3 1 0.68772310 0.31227690 0.50000000 1
Na Na4 1 0.89436567 0.89436567 0.65887480 1
Na Na5 1 0.39436567 0.39436567 0.84112520 1
Na Na6 1 0.60563433 0.60563433 0.15887480 1
Na Na7 1 0.10563433 0.10563433 0.34112520 1
O O8 1 0.72760084 0.72760084 0.89674842 1
O O9 1 0.77239916 0.77239916 0.39674842 1
O O10 1 0.27239916 0.27239916 0.10325158 1
O O11 1 0.22760084 0.22760084 0.60325158 1
| 0.073727
| null | null | 0.000112
| 3,854.681774
| 31.422571
|
[
1.0705170299999998,
3.824072728419306,
1.3517394874607775,
3.2115510899999995,
0.7413956287700633,
1.2841348975392228,
1.07051703,
1.4827913031948097,
2.6358744150141536e-8,
3.2115510899999995,
3.082677053994559,
2.635874358641256,
3.21155109,
0.7413956287700632,
3.987613819743289,
1.0705170299999998,
3.824072728419306,
-1.3517394347432887,
1.07051703,
1.5218227857297895,
2.6358743849999997,
3.21155109,
3.043645571459579,
5.685868670335381e-16
] |
[
4.28206812,
0,
2.622010508444462e-16,
-2.7955431051202426e-16,
4.565468357189369,
-2.6358743849999993,
0,
0,
5.271748769999999
] |
[
28,
28,
28,
28,
28,
28,
51,
51
] |
[
1,
1,
1
] |
mp-976893
|
Ni3Sb
|
P6_3/mmc
|
Ni-Sb
| 8
|
# generated using pymatgen
data_Ni3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28206812
_cell_length_b 5.27174877
_cell_length_c 5.27174877
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3Sb
_chemical_formula_sum 'Ni6 Sb2'
_cell_volume 103.06082494
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.25000000 0.16239202 0.83760798 1
Ni Ni1 1 0.75000000 0.83760798 0.16239202 1
Ni Ni2 1 0.25000000 0.16239202 0.32478405 1
Ni Ni3 1 0.75000000 0.83760798 0.67521595 1
Ni Ni4 1 0.75000000 0.32478405 0.16239202 1
Ni Ni5 1 0.25000000 0.67521595 0.83760798 1
Sb Sb6 1 0.25000000 0.66666667 0.33333333 1
Sb Sb7 1 0.75000000 0.33333333 0.66666667 1
| 0.013893
| 0
| null | null | 2,276.738667
| 163.69136
|
[
-7.358186637773657e-16,
2.2418487627682295,
3.6531122344491203,
1.9414979800000005,
1.1209243813841145,
0.8905316154720558,
0,
0,
0.28413004180108753
] |
[
3.882995960000001,
0,
1.0999632325394983e-15,
-1.9414979800000016,
3.362773144152344,
2.3776492867580526e-16,
0,
0,
4.82777394
] |
[
19,
11,
8
] |
[
1,
1,
1
] |
alex<agm001260026>
|
KNaO
|
P3m1
|
K-Na-O
| 3
|
# generated using pymatgen
data_KNaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88299596
_cell_length_b 3.88299596
_cell_length_c 4.82777394
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaO
_chemical_formula_sum 'K1 Na1 O1'
_cell_volume 63.03930785
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.24331332 1
Na Na1 1 0.33333333 0.66666667 0.81553991 1
O O2 1 0.00000000 0.00000000 0.94114678 1
| 0.091071
| null | null | -0
| 3,854.681774
| 31.929552
|
[
-4.325853234634668e-16,
7.064654458161317,
4.66187523309264,
-1.943879124922067e-16,
3.1745955262782237,
6.1876772349874205,
2.0423285049999995,
4.498456702174506,
4.1665535662524285,
2.042328505,
0.2722913804235877,
2.29423963113502,
-1.569608288567124e-16,
2.563364865134905,
2.737963891697511,
-3.7268926049415365e-16,
6.0864775174954024,
0.2808582046522287,
2.042328505,
0.9413073961062709,
6.821603648281279,
2.0423285049999995,
4.380604246386765,
1.218411559569119,
-8.19998826882486e-17,
1.3391597111157292,
0.7275046636290479,
-3.023133569804601e-16,
4.937151792515889,
2.4161885766173814,
2.0423285049999995,
5.590634490837472,
6.542589488865339,
2.042328505,
1.823014196891798,
4.477450655032568
] |
[
4.08465701,
0,
2.501131066455649e-16,
-4.3551226639711924e-16,
7.112455063783939,
-0.2225427495467801,
0,
0,
7.31134884
] |
[
19,
19,
19,
19,
11,
11,
11,
11,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002176684>
|
KNaO
|
Pm
|
K-Na-O
| 12
|
# generated using pymatgen
data_KNaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08465701
_cell_length_b 7.11593580
_cell_length_c 7.31134884
_cell_angle_alpha 91.79215216
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaO
_chemical_formula_sum 'K4 Na4 O4'
_cell_volume 212.40886381
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.99327931 0.66785520 1
K K1 1 0.00000000 0.44634314 0.85989710 1
K K2 1 0.50000000 0.63247594 0.58912611 1
K K3 1 0.50000000 0.03828374 0.31495685 1
Na Na4 1 0.00000000 0.36040507 0.38545137 1
Na Na5 1 0.00000000 0.85574917 0.06446129 1
Na Na6 1 0.50000000 0.13234634 0.93704411 1
Na Na7 1 0.50000000 0.61590607 0.18539356 1
O O8 1 0.00000000 0.18828375 0.10523446 1
O O9 1 0.00000000 0.69415578 0.35159968 1
O O10 1 0.50000000 0.78603442 0.91877927 1
O O11 1 0.50000000 0.25631293 0.62019900 1
| 0.052762
| null | null | 0
| 3,854.681774
| 35.448032
|
[
2.4911597749585157,
1.761515969892319,
4.3148153,
0,
0,
0,
1.2455798874792579,
0.8807579849461595,
2.1574076500000006
] |
[
3.7367396624377744,
0,
2.1574076499999997,
1.2455798874792579,
3.52303193978464,
2.15740765,
0,
0,
4.3148153
] |
[
19,
11,
8
] |
[
1,
1,
1
] |
alex<agm001235426>
|
KNaO
|
F-43m
|
K-Na-O
| 3
|
# generated using pymatgen
data_KNaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31481530
_cell_length_b 4.31481530
_cell_length_c 4.31481530
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaO
_chemical_formula_sum 'K1 Na1 O1'
_cell_volume 56.80304708
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.75000000 0.75000000 0.75000000 1
| 0.078996
| null | null | 0
| 3,854.681774
| 38.010742
|
[
2.2233595008730047,
6.458625314496098,
5.034518192757164,
1.0813788275430682e-10,
0.8000216465742336,
1.389496445305595,
2.2862819227603943e-8,
4.655101605057929,
6.508950288246285,
2.223359478118323,
2.6035453560124022,
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3.6549272180120214e-10,
2.7039743258769704,
3.906662170404582,
2.223359500615649,
4.554672635193362,
2.5173524676581778,
2.2233595223486935,
0.8515180448530775,
5.014960872441142,
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6.407128916217254,
1.4090537656216173,
-2.198861895553617e-8,
1.8123724356025308,
6.363767386442927,
2.2233595229697607,
5.446274525467801,
0.06024725161983252,
2.299850788350377e-8,
5.6589509941789515,
3.698015616911635,
2.223359477982634,
1.5996959668913802,
2.7259990211511242
] |
[
4.446719,
0,
2.7228300950288595e-16,
-2.223359499018858,
7.2586469610703315,
-1.3348938819372413,
0,
0,
7.75890852
] |
[
19,
19,
19,
19,
19,
19,
11,
11,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003428290>
|
K3NaO2
|
C2/m
|
K-Na-O
| 12
|
# generated using pymatgen
data_K3NaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44671900
_cell_length_b 7.70799746
_cell_length_c 7.75890852
_cell_angle_alpha 99.97293542
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.76508650
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3NaO2
_chemical_formula_sum 'K6 Na2 O4'
_cell_volume 250.43555779
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.94489182 0.88978364 0.80195364 1
K K1 1 0.05510818 0.11021636 0.19804636 1
K K2 1 0.32065905 0.64131809 0.94923685 1
K K3 1 0.67934095 0.35868191 0.05076315 1
K K4 1 0.18625884 0.37251768 0.56759707 1
K K5 1 0.81374116 0.62748232 0.43240293 1
Na Na6 1 0.55865543 0.11731085 0.66653169 1
Na Na7 1 0.44134457 0.88268915 0.33346831 1
O O8 1 0.12484230 0.24968461 0.86314587 1
O O9 1 0.87515770 0.75031539 0.13685413 1
O O10 1 0.38980757 0.77961513 0.61074558 1
O O11 1 0.61019243 0.22038487 0.38925442 1
| 0.028939
| null | null | 0.000043
| 5,061.527773
| 30.103605
|
[
3.529094005500308,
1.1706127749018607,
1.628134692320601,
1.4688453133597952,
5.464726402532863,
11.063772502635423,
2.424293490747867,
6.150343658006323,
6.687959532330246,
4.539674202003149,
4.465856974154638,
5.895259695207473,
2.9266882897683035,
2.7931740278724755,
4.387064890096168,
2.0712510290917994,
3.842165149562247,
8.304842304859857,
0.45826511685695437,
2.1694822032800856,
6.796647499748552,
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4.944440831689275,
8.133089340411177,
0.9468898068138076,
1.6908983457454478,
4.558817854544848
] |
[
3.7078204665335357,
0,
0.8095936299553715,
1.2901188523265674,
6.635339177434723,
2.986878915000653,
0,
0,
8.89543465
] |
[
19,
19,
11,
11,
11,
11,
11,
11,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003425018>
|
KNa3O2
|
C2/m
|
K-Na-O
| 12
|
# generated using pymatgen
data_KNa3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79517779
_cell_length_b 7.39010002
_cell_length_c 8.89543465
_cell_angle_alpha 66.16068639
_cell_angle_beta 77.68291855
_cell_angle_gamma 75.12124466
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa3O2
_chemical_formula_sum 'K2 Na6 O4'
_cell_volume 218.85123355
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89041259 0.17642094 0.04275388 1
K K1 1 0.10958741 0.82357906 0.95724612 1
Na Na2 1 0.33131945 0.92690720 0.41045390 1
Na Na3 1 0.99016957 0.67304125 0.34661960 1
Na Na4 1 0.64285942 0.42095422 0.29332695 1
Na Na5 1 0.35714058 0.57904578 0.70667305 1
Na Na6 1 0.00983043 0.32695875 0.65338040 1
Na Na7 1 0.66868055 0.07309280 0.58954610 1
O O8 1 0.51656209 0.77475835 0.19211747 1
O O9 1 0.48343791 0.22524165 0.80788253 1
O O10 1 0.83329130 0.74516776 0.58824963 1
O O11 1 0.16670870 0.25483224 0.41175037 1
| 0.08227
| null | null | 0.00004
| 2,370.245793
| 37.675694
|
[
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2.9021813052000596,
3.7416925964512733,
0.43456302349128667,
1.8240160265185954,
1.2433023554841414,
2.642750560306654,
4.210349245604331,
0.6958185548454447,
1.8248993865332162,
0.5158480861143234,
4.28917639708997,
1.7603797625104562,
2.791086885362921,
5.108724446733803,
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1.935110446355734,
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4.273142217727506,
0.44952053823703725,
2.927121306454218,
0.1945077291123638,
4.2766767934816174,
2.057873645481197
] |
[
4.727023728120683,
0,
-0.5449420304134249,
-0.2593737812808126,
4.726197331718655,
-0.5588835776511607,
0,
0,
6.08882056
] |
[
19,
19,
11,
11,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002170040>
|
KNaO2
|
C2/c
|
K-Na-O
| 8
|
# generated using pymatgen
data_KNaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75833113
_cell_length_b 4.76618997
_cell_length_c 6.08882056
_cell_angle_alpha 96.73399734
_cell_angle_beta 96.57615773
_cell_angle_gamma 92.32870660
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaO2
_chemical_formula_sum 'K2 Na2 O4'
_cell_volume 136.02940830
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88689182 0.61406266 0.75025807 1
K K1 1 0.11310818 0.38593734 0.24974193 1
Na Na2 1 0.60795434 0.89085346 0.25045931 1
Na Na3 1 0.39204566 0.10914654 0.74954069 1
O O4 1 0.40481173 0.59055657 0.92946995 1
O O5 1 0.59518827 0.40944343 0.07053005 1
O O6 1 0.90920041 0.09511252 0.57083956 1
O O7 1 0.09079959 0.90488748 0.42916044 1
| 0.046601
| null | null | -0.000013
| 3,284.22071
| 42.922581
|
[
1.7165992300509507,
1.9695219135049906,
2.255821269831212,
6.004304719949048,
7.748423057856086,
7.513205242720951,
5.577051205050951,
2.8894505721755475,
2.6286919864448697,
2.1438527449490485,
6.828494399185528,
7.140334526107293,
3.3558230351217797,
0.666703599117665,
8.765161877636658,
4.36508091487822,
9.051241372243412,
1.0038646349155051,
7.216275010121779,
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4.086695926638966,
1.6737451247668709,
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5.169894247861247,
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7.169183981586098,
1.7939481904252088,
10.698271017955395,
0.5517199684139021,
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3.308732006586098,
3.0650242952553293,
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4.412171943413902,
6.652920676105747,
4.5692064642314785,
7.6534145248555365,
3.5835374938129636,
0.9931379696589205,
0.06748942514446313,
6.1344074775481126,
8.775888542893242,
3.792962549855537,
1.2754349918675747,
3.891375286617161,
3.927941400144463,
8.4425099794935,
5.8776512259350016
] |
[
7.72090395,
0,
4.727690154445828e-16,
-5.950525101733729e-16,
9.717944971361076,
-1.244551297447837,
0,
0,
11.01357781
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
11,
11,
11,
11,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003715161>
|
K3NaO
|
P2_1/c
|
K-Na-O
| 20
|
# generated using pymatgen
data_K3NaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72090395
_cell_length_b 9.79731404
_cell_length_c 11.01357781
_cell_angle_alpha 97.29799200
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3NaO
_chemical_formula_sum 'K12 Na4 O4'
_cell_volume 826.36327704
_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 0.22233138 0.20266856 0.22772370 1
K K1 1 0.77766862 0.79733144 0.77227630 1
K K2 1 0.72233138 0.29733144 0.27227630 1
K K3 1 0.27766862 0.70266856 0.72772370 1
K K4 1 0.43464121 0.06860541 0.80360306 1
K K5 1 0.56535879 0.93139459 0.19639694 1
K K6 1 0.93464121 0.43139459 0.69639694 1
K K7 1 0.06535879 0.56860541 0.30360306 1
K K8 1 0.71678098 0.03199460 0.51955410 1
K K9 1 0.28321902 0.96800540 0.48044590 1
K K10 1 0.21678098 0.46800540 0.98044590 1
K K11 1 0.78321902 0.53199460 0.01955410 1
Na Na12 1 0.92854205 0.18460160 0.99223135 1
Na Na13 1 0.07145795 0.81539840 0.00776865 1
Na Na14 1 0.42854205 0.31539840 0.50776865 1
Na Na15 1 0.57145795 0.68460160 0.49223135 1
O O16 1 0.99125887 0.36875466 0.13184381 1
O O17 1 0.00874113 0.63124534 0.86815619 1
O O18 1 0.49125887 0.13124534 0.36815619 1
O O19 1 0.50874113 0.86875466 0.63184381 1
| 0.05021
| null | null | -0
| 5,528.508879
| 15.72311
|
[
0.40938959151571247,
2.36818038988377,
1.592391235694158,
5.024735451168774,
6.59296533988377,
8.254975392694757,
2.7174082947187093,
0.256024587336669,
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2.7167167479657772,
4.480809537336669,
10.537264834069926,
1.785177568354884,
4.863417722815131,
6.917225983332443,
3.648947474329603,
0.6386327728151311,
2.9301406450564715,
1.7865334912355342,
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6.919216524087768,
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7.224508643847965,
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6.594431255765722,
8.733590946418822,
3.1820346804683015,
2.3696463057657207,
1.1137756819700935
] |
[
5.434125042684487,
0,
-1.3818551716110847,
-5.173869366103411e-16,
8.4495699,
5.173869366103411e-16,
0,
0,
11.2292218
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
11,
11,
8,
8
] |
[
1,
1,
1
] |
alex<agm003747440>
|
K4NaO
|
Cmcm
|
K-Na-O
| 12
|
# generated using pymatgen
data_K4NaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60707042
_cell_length_b 8.44956990
_cell_length_c 11.22922180
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.26746310
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4NaO
_chemical_formula_sum 'K8 Na2 O2'
_cell_volume 515.60116609
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07533680 0.28027230 0.15107866 1
K K1 1 0.92466320 0.78027230 0.84892134 1
K K2 1 0.50006363 0.03030031 0.00009950 1
K K3 1 0.49993637 0.53030031 0.99990050 1
K K4 1 0.32851242 0.57558169 0.65642862 1
K K5 1 0.67148758 0.07558169 0.34357138 1
K K6 1 0.32876194 0.98585881 0.65663659 1
K K7 1 0.67123806 0.48585881 0.34336341 1
Na Na8 1 0.12452690 0.78094109 0.24889847 1
Na Na9 1 0.87547310 0.28094109 0.75110153 1
O O10 1 0.41443477 0.78044579 0.82875554 1
O O11 1 0.58556523 0.28044579 0.17124446 1
| 0.081878
| null | null | -0.000003
| 5,862.993825
| 16.155827
|
[
0,
0,
0,
3.4920163659459336,
3.0157695225916195,
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4.791670931364543,
2.2788431389518142,
2.498608910021689,
0.44635361755435754,
5.294612661543433,
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[
6.984032731891867,
0,
-2.4382804773210998,
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6.031539045183239,
-2.4795732163394506,
0,
0,
7.397426910000001
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[
70,
70,
60,
60,
60,
60,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-675244
|
Yb(NdS2)2
|
I-42d
|
Nd-S-Yb
| 14
|
# generated using pymatgen
data_Yb(NdS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39742691
_cell_length_b 7.39742691
_cell_length_c 7.39742691
_cell_angle_alpha 109.24522552
_cell_angle_beta 109.58433624
_cell_angle_gamma 109.58433624
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(NdS2)2
_chemical_formula_sum 'Yb2 Nd4 S8'
_cell_volume 311.61265931
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Yb Yb1 1 0.50000000 0.75000000 0.25000000 1
Nd Nd2 1 0.87782117 0.50282117 0.12500000 1
Nd Nd3 1 0.62217883 0.37500000 0.49717883 1
Nd Nd4 1 0.12217883 0.24717883 0.62500000 1
Nd Nd5 1 0.37782117 0.87500000 0.75282117 1
S S6 1 0.39454333 0.26868186 0.02108862 1
S S7 1 0.25240676 0.48131814 0.37586147 1
S S8 1 0.74759324 0.12345471 0.22891138 1
S S9 1 0.89454333 0.77108862 0.51868186 1
S S10 1 0.24759324 0.97891138 0.37345471 1
S S11 1 0.10545667 0.62413853 0.87654529 1
S S12 1 0.75240676 0.12586147 0.73131814 1
S S13 1 0.60545667 0.62654529 0.87413853 1
| 0.001351
| 2.0395
| null | null | 2,643.314162
| 66.670212
|
[
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4.470085883945343,
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4.525474492865474,
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[
4.86215012,
0,
2.9772082907159594e-16,
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6.788211739298211,
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0,
0,
7.838351749999999
] |
[
20,
20,
20,
48,
48,
48,
82,
82,
82
] |
[
1,
1,
1
] |
mp-623089
|
CaCdPb
|
P-62m
|
Ca-Cd-Pb
| 9
|
# generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86215012
_cell_length_b 7.83835175
_cell_length_c 7.83835175
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCdPb
_chemical_formula_sum 'Ca3 Cd3 Pb3'
_cell_volume 258.70718657
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.42971609 1.00000000 1
Ca Ca1 1 0.50000000 1.00000000 0.42971609 1
Ca Ca2 1 0.50000000 0.57028391 0.57028391 1
Cd Cd3 1 0.00000000 1.00000000 0.75294885 1
Cd Cd4 1 0.00000000 0.24705115 0.24705115 1
Cd Cd5 1 0.00000000 0.75294885 1.00000000 1
Pb Pb6 1 0.50000000 0.00000000 0.00000000 1
Pb Pb7 1 0.00000000 0.66666667 0.33333333 1
Pb Pb8 1 0.00000000 0.33333333 0.66666667 1
| 0.00328
| 0
| null | null | 1,610.311408
| 36.350594
|
[
3.5330668199999997,
2.35537788,
3.605632476905598e-16,
1.1776889399999997,
2.35537788,
2.163379486143359e-16,
-2.163379486143359e-16,
3.5330668199999997,
2.35537788,
-7.211264953811196e-17,
1.17768894,
2.35537788,
2.35537788,
0,
1.1776889400000001,
2.35537788,
0,
3.5330668199999997,
0,
0,
0,
2.35537788,
2.35537788,
2.3553778800000003
] |
[
4.71075576,
0,
2.8845059815244785e-16,
-2.8845059815244785e-16,
4.71075576,
2.8845059815244785e-16,
0,
0,
4.71075576
] |
[
28,
28,
28,
28,
28,
28,
51,
51
] |
[
1,
1,
1
] |
alex<agm003261924>
|
Ni3Sb
|
Pm-3n
|
Ni-Sb
| 8
|
# generated using pymatgen
data_Ni3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71075576
_cell_length_b 4.71075576
_cell_length_c 4.71075576
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3Sb
_chemical_formula_sum 'Ni6 Sb2'
_cell_volume 104.53741635
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.75000000 0.50000000 0.00000000 1
Ni Ni1 1 0.25000000 0.50000000 0.00000000 1
Ni Ni2 1 0.00000000 0.75000000 0.50000000 1
Ni Ni3 1 0.00000000 0.25000000 0.50000000 1
Ni Ni4 1 0.50000000 0.00000000 0.25000000 1
Ni Ni5 1 0.50000000 0.00000000 0.75000000 1
Sb Sb6 1 0.00000000 0.00000000 0.00000000 1
Sb Sb7 1 0.50000000 0.50000000 0.50000000 1
| 0.072756
| null | null | 0
| 2,276.738667
| 156.06868
|
[
0,
0,
5.9093480378329435,
0,
0,
1.9601304228329448,
-9.260940895631603e-16,
2.900920664707575,
7.4596829978155705,
2.5122709900000006,
1.4504603323537872,
3.5104653828155707,
-9.260940895631603e-16,
2.900920664707575,
4.277645135766609,
2.5122709900000006,
1.4504603323537872,
0.3284275207666103
] |
[
5.024541980000001,
0,
1.4233369015277602e-15,
-2.512270990000002,
4.351380997061362,
3.0766446264942523e-16,
0,
0,
7.89843523
] |
[
20,
20,
48,
48,
82,
82
] |
[
1,
1,
1
] |
alex<agm002203382>
|
CaCdPb
|
P6_3mc
|
Ca-Cd-Pb
| 6
|
# generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02454198
_cell_length_b 5.02454198
_cell_length_c 7.89843523
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCdPb
_chemical_formula_sum 'Ca2 Cd2 Pb2'
_cell_volume 172.68899090
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.25183307 1
Ca Ca1 1 0.00000000 0.00000000 0.75183307 1
Cd Cd2 1 0.66666667 0.33333333 0.05554926 1
Cd Cd3 1 0.33333333 0.66666667 0.55554926 1
Pb Pb4 1 0.66666667 0.33333333 0.45841866 1
Pb Pb5 1 0.33333333 0.66666667 0.95841866 1
| 0
| null | null | -0.000005
| 1,610.311408
| 35.5378
|
[
2.9318493244015653,
2.0731305387015455,
5.078111989999999,
1.4659246622007829,
1.0365652693507723,
2.539055995,
0,
0,
0
] |
[
4.39777398660235,
0,
2.539055995,
1.4659246622007822,
4.146261077403091,
2.5390559950000005,
0,
0,
5.07811199
] |
[
20,
48,
82
] |
[
1,
1,
1
] |
alex<agm003158489>
|
CaCdPb
|
F-43m
|
Ca-Cd-Pb
| 3
|
# generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07811199
_cell_length_b 5.07811199
_cell_length_c 5.07811199
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCdPb
_chemical_formula_sum 'Ca1 Cd1 Pb1'
_cell_volume 92.59591460
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Cd Cd1 1 0.75000000 0.75000000 0.75000000 1
Pb Pb2 1 0.00000000 0.00000000 0.00000000 1
| 0.082031
| null | null | 0
| 1,610.311408
| 36.679909
|
[
0,
0,
3.886096035,
0,
0,
0,
2.53623449,
1.4642956655295127,
5.387442371804069,
-1.17887411092236e-15,
2.928591331059025,
2.384749698195932,
2.53623449,
1.4642956655295127,
1.7306017536298102,
-1.17887411092236e-15,
2.928591331059025,
6.041590316370191
] |
[
5.07246898,
0,
1.4369135156651386e-15,
-2.536234490000002,
4.392886996588539,
3.1059914500656196e-16,
0,
0,
7.77219207
] |
[
20,
20,
48,
48,
82,
82
] |
[
1,
1,
1
] |
alex<agm003053771>
|
CaCdPb
|
P-3m1
|
Ca-Cd-Pb
| 6
|
# generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07246898
_cell_length_b 5.07246898
_cell_length_c 7.77219207
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCdPb
_chemical_formula_sum 'Ca2 Cd2 Pb2'
_cell_volume 173.18606950
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.50000000 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 0.33333333 0.66666667 0.30683103 1
Cd Cd3 1 0.66666667 0.33333333 0.69316897 1
Pb Pb4 1 0.33333333 0.66666667 0.77733415 1
Pb Pb5 1 0.66666667 0.33333333 0.22266585 1
| 0.043435
| null | null | 0
| 1,610.311408
| 34.967617
|
[
1.2062781299999998,
4.159255466104572,
6.274245435607284,
1.20627813,
0.1862018461045716,
7.303844279392715,
3.6188343899999995,
7.759905393895428,
1.7482155306072849,
3.6188343899999995,
3.7868517738954286,
2.777814374392716,
3.6188343899999995,
6.808161352757297,
5.1214372858565795,
3.61883439,
2.835107732757297,
8.456652429143421,
1.2062781299999998,
5.110999507242703,
0.5954073808565793,
1.20627813,
1.1379458872427026,
3.9306225241434207,
3.61883439,
1.9825385793151715,
5.552802152589161,
3.6188343899999995,
5.955592199315172,
8.02528756241084,
1.2062781299999998,
1.9905150406848284,
1.026772247589161,
1.2062781299999996,
5.963568660684828,
3.4992576574108396
] |
[
4.82511252,
0,
2.95452930157191e-16,
-4.865587398573804e-16,
7.94610724,
4.865587398573804e-16,
0,
0,
9.05205981
] |
[
20,
20,
20,
20,
48,
48,
48,
48,
82,
82,
82,
82
] |
[
1,
1,
1
] |
alex<agm002141190>
|
CaCdPb
|
Pnma
|
Ca-Cd-Pb
| 12
|
# generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82511252
_cell_length_b 7.94610724
_cell_length_c 9.05205981
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCdPb
_chemical_formula_sum 'Ca4 Cd4 Pb4'
_cell_volume 347.06377167
_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 0.25000000 0.52343309 0.69312903 1
Ca Ca1 1 0.25000000 0.02343309 0.80687097 1
Ca Ca2 1 0.75000000 0.97656691 0.19312903 1
Ca Ca3 1 0.75000000 0.47656691 0.30687097 1
Cd Cd4 1 0.75000000 0.85679203 0.56577590 1
Cd Cd5 1 0.75000000 0.35679203 0.93422410 1
Cd Cd6 1 0.25000000 0.64320797 0.06577590 1
Cd Cd7 1 0.25000000 0.14320797 0.43422410 1
Pb Pb8 1 0.75000000 0.24949809 0.61342968 1
Pb Pb9 1 0.75000000 0.74949809 0.88657032 1
Pb Pb10 1 0.25000000 0.25050191 0.11342968 1
Pb Pb11 1 0.25000000 0.75050191 0.38657032 1
| 0.01749
| null | null | 0
| 1,610.311408
| 36.957428
|
[
2.771818428806222,
1.5540769871378237,
1.1082790908846716,
0.9024548683687356,
3.765044523500761,
6.455757836822232,
2.7560411589641984,
3.9073905980712627,
3.4836875757108774,
0.9182321382107599,
1.4117309125673225,
4.080349351996026,
0.9413319907826388,
4.3010118664219,
0.7999088549023826,
2.732941306392319,
1.0181096442166848,
6.764128072804521
] |
[
3.668440372844077,
0,
0.004149796212118947,
0.005832924330880871,
5.319121510638585,
-1.3353286785052152,
0,
0,
8.89521581
] |
[
20,
20,
48,
48,
82,
82
] |
[
1,
1,
1
] |
alex<agm003608035>
|
CaCdPb
|
P2_1/m
|
Ca-Cd-Pb
| 6
|
# generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66844272
_cell_length_b 5.48417636
_cell_length_c 8.89521581
_cell_angle_alpha 104.09247038
_cell_angle_beta 89.93518616
_cell_angle_gamma 89.95484208
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCdPb
_chemical_formula_sum 'Ca2 Cd2 Pb2'
_cell_volume 173.57127955
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75512042 0.29216798 0.16810000 1
Ca Ca1 1 0.24487958 0.70783202 0.83190000 1
Cd Cd2 1 0.75011614 0.73459322 0.50156154 1
Cd Cd3 1 0.24988386 0.26540678 0.49843846 1
Pb Pb4 1 0.25531709 0.80859440 0.21119090 1
Pb Pb5 1 0.74468291 0.19140560 0.78880910 1
| 0.096255
| null | null | 0.00014
| 1,610.311408
| 34.950169
|
[
0,
0,
0,
0,
0,
3.658841815,
-9.32440067380469e-16,
2.9999237997487973,
5.488262722500001,
2.5980102200000004,
1.4999618998743984,
1.8294209075000003,
-9.32440067380469e-16,
2.9999237997487973,
1.8294209075,
2.5980102200000004,
1.4999618998743984,
5.488262722500001
] |
[
5.196020440000001,
0,
1.4719127957896987e-15,
-2.5980102200000017,
4.499885699623196,
3.181644900075111e-16,
0,
0,
7.31768363
] |
[
20,
20,
48,
48,
82,
82
] |
[
1,
1,
1
] |
alex<agm002141189>
|
CaCdPb
|
P6_3/mmc
|
Ca-Cd-Pb
| 6
|
# generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19602044
_cell_length_b 5.19602044
_cell_length_c 7.31768363
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCdPb
_chemical_formula_sum 'Ca2 Cd2 Pb2'
_cell_volume 171.09840583
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1
Cd Cd2 1 0.66666667 0.33333333 0.25000000 1
Cd Cd3 1 0.33333333 0.66666667 0.75000000 1
Pb Pb4 1 0.66666667 0.33333333 0.75000000 1
Pb Pb5 1 0.33333333 0.66666667 0.25000000 1
| 0.046966
| null | null | -0.000002
| 1,610.311408
| 34.424007
|
[
0,
0,
4.0105005275,
0,
0,
12.031501582499999,
0,
0,
8.021001055,
0,
0,
0,
2.5041917049999998,
1.4457957549841778,
2.380135329798528,
2.5041917049999998,
1.4457957549841778,
5.640865725201473,
-1.2215555755812348e-15,
2.891591509968356,
13.661866780201471,
-1.2215555755812348e-15,
2.891591509968356,
10.401136384798525,
2.5041917049999998,
1.4457957549841778,
14.420865715692388,
2.5041917049999998,
1.4457957549841778,
9.642137449307613,
-1.2215555755812348e-15,
2.891591509968356,
1.6211363943076111,
-1.2215555755812348e-15,
2.891591509968356,
6.39986466069239
] |
[
5.00838341,
0,
1.4187595511844915e-15,
-2.504191705000002,
4.337387264952533,
3.066750355979603e-16,
0,
0,
16.04200211
] |
[
20,
20,
20,
20,
48,
48,
48,
48,
82,
82,
82,
82
] |
[
1,
1,
1
] |
alex<agm002260792>
|
CaCdPb
|
P6_3/mmc
|
Ca-Cd-Pb
| 12
|
# generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00838341
_cell_length_b 5.00838341
_cell_length_c 16.04200211
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCdPb
_chemical_formula_sum 'Ca4 Cd4 Pb4'
_cell_volume 348.48519889
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.75000000 1
Ca Ca1 1 0.00000000 0.00000000 0.25000000 1
Ca Ca2 1 0.00000000 0.00000000 0.50000000 1
Ca Ca3 1 0.00000000 0.00000000 0.00000000 1
Cd Cd4 1 0.33333333 0.66666667 0.85163103 1
Cd Cd5 1 0.33333333 0.66666667 0.64836897 1
Cd Cd6 1 0.66666667 0.33333333 0.14836897 1
Cd Cd7 1 0.66666667 0.33333333 0.35163103 1
Pb Pb8 1 0.33333333 0.66666667 0.10105574 1
Pb Pb9 1 0.33333333 0.66666667 0.39894426 1
Pb Pb10 1 0.66666667 0.33333333 0.89894426 1
Pb Pb11 1 0.66666667 0.33333333 0.60105574 1
| 0.051635
| null | null | 0.000126
| 1,610.311408
| 37.305096
|
[
2.5031155609569584,
1.5617499418553575,
5.257213930425406,
2.7198501773711983e-8,
3.425568017377033,
0.6121602680848277,
2.085079840467949e-9,
3.2955438004814237,
3.967055297123386,
2.50311558607038,
1.6917741587509663,
1.9023189013868476,
0,
0,
3.426556855,
0,
0,
0
] |
[
5.00623117,
0,
3.065432489066105e-16,
-2.5031155818445403,
4.98731795923239,
-0.9837395114897666,
0,
0,
6.85311371
] |
[
20,
20,
48,
48,
82,
82
] |
[
1,
1,
1
] |
alex<agm003053774>
|
CaCdPb
|
C2/m
|
Ca-Cd-Pb
| 6
|
# generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00623117
_cell_length_b 5.66627492
_cell_length_c 6.85311371
_cell_angle_alpha 99.99795876
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.21602690
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCdPb
_chemical_formula_sum 'Ca2 Cd2 Pb2'
_cell_volume 171.10625839
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65657212 0.31314425 0.81207850 1
Ca Ca1 1 0.34342788 0.68685575 0.18792150 1
Cd Cd2 1 0.33039239 0.66078478 0.67372228 1
Cd Cd3 1 0.66960761 0.33921522 0.32627772 1
Pb Pb4 1 0.00000000 0.00000000 0.50000000 1
Pb Pb5 1 0.00000000 0.00000000 0.00000000 1
| 0.069383
| null | null | 0
| 1,610.311408
| 33.605637
|
[
2.349287115,
3.066212810262888,
1.4728378519663279,
2.3492871149999996,
4.515390923304705,
5.874619266582792,
-1.3707102026600399e-16,
2.2385396403508047,
6.799414040680886,
-2.324894406652322e-16,
3.79684070259442,
3.6920710788809883,
2.349287115,
1.4858982851764018,
4.513316396607918,
-3.846404484042694e-17,
0.6281655227810518,
1.908010650550639
] |
[
4.69857423,
0,
2.87704694566287e-16,
-2.852068039096283e-16,
4.657780579807997,
-1.533459560465307,
0,
0,
7.84057786
] |
[
20,
20,
48,
48,
82,
82
] |
[
1,
1,
1
] |
alex<agm003053772>
|
CaCdPb
|
Amm2
|
Ca-Cd-Pb
| 6
|
# generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69857423
_cell_length_b 4.90371473
_cell_length_c 7.84057786
_cell_angle_alpha 108.22285663
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCdPb
_chemical_formula_sum 'Ca2 Cd2 Pb2'
_cell_volume 171.59048038
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65829911 0.31659821 1
Ca Ca1 1 0.50000000 0.96942972 0.93885944 1
Cd Cd2 1 0.00000000 0.48060221 0.96120442 1
Cd Cd3 1 1.00000000 0.81516092 0.63032183 1
Pb Pb4 1 0.50000000 0.31901423 0.63802846 1
Pb Pb5 1 0.00000000 0.13486370 0.26972740 1
| 0.080019
| null | null | -0.000045
| 1,610.311408
| 33.783768
|
[
0.8691332428762377,
2.1453189114455524,
1.150455630527045,
6.440298892585397,
5.419491472873421,
7.666442139699469,
5.068105089154596,
5.365322048202364,
4.379613950032011,
3.0550437328225986,
4.590736133264567,
2.5399949967593134,
2.322692602797573,
1.921544621645824,
4.2789682708982735,
4.124418965260313,
3.1091870207593857,
6.548544744001776
] |
[
4.735206056764001,
0,
2.030853781925541,
1.9782878222983065,
5.813542324481991,
1.7814559387145152,
0,
0,
6.39409746
] |
[
20,
20,
48,
48,
82,
82
] |
[
1,
1,
1
] |
alex<agm003053786>
|
CaCdPb
|
Ima2
|
Ca-Cd-Pb
| 6
|
# generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15233379
_cell_length_b 6.39409746
_cell_length_c 6.39409746
_cell_angle_alpha 73.82277049
_cell_angle_beta 66.78628456
_cell_angle_gamma 66.78628456
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCdPb
_chemical_formula_sum 'Ca2 Cd2 Pb2'
_cell_volume 176.01876640
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02937646 0.36902095 0.06778154 1
Ca Ca1 1 0.97062354 0.93221846 0.63097905 1
Cd Cd2 1 0.68473091 0.92290066 0.21033754 1
Cd Cd3 1 0.31526909 0.78966246 0.07709934 1
Pb Pb4 1 0.35242627 0.33052905 0.46518201 1
Pb Pb5 1 0.64757373 0.53481799 0.66947095 1
| 0.071118
| null | null | -0.000026
| 1,610.311408
| 32.619808
|
[
2.3863581922468384,
0.8359494974753847,
0.7088387851727289,
1.3545892231007497,
1.6718989949507694,
-1.5566877848272709,
0.32282025395466135,
2.5078484924261537,
0.7088387830189691,
0,
0,
0
] |
[
3.4181271613929276,
0,
-1.5566877826735117,
-0.7089487151914272,
3.343797989901539,
-1.556687786981031,
0,
0,
4.53105313784624
] |
[
28,
28,
28,
51
] |
[
1,
1,
1
] |
alex<agm001282484>
|
Ni3Sb
|
I4/mmm
|
Ni-Sb
| 4
|
# generated using pymatgen
data_Ni3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75591136
_cell_length_b 3.75591136
_cell_length_c 4.53105314
_cell_angle_alpha 114.48552867
_cell_angle_beta 114.48552867
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3Sb
_chemical_formula_sum 'Ni3 Sb1'
_cell_volume 51.78779297
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.25000000 0.75000000 0.50000000 1
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1
Ni Ni2 1 0.75000000 0.25000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
| 0.018135
| null | null | 0.000028
| 2,276.738667
| 152.863495
|
[
2.419631409458162,
3.7109047037823077,
0.14279443210379514,
0.0036202793964163677,
1.6369670822635298,
4.812602135513954,
2.413063716603221,
0,
-0.00410898051918318,
2.413063716603221,
0,
3.3033037444808167,
2.4214312942886136,
3.58630528078384,
3.414019159034242,
0.0018203945659644952,
1.7615665052619978,
1.5413774085835066
] |
[
4.826127433206442,
0,
-0.00821796103836636,
-2.402875744351864,
5.347871786045838,
-1.6512109213438844,
0,
0,
6.61482545
] |
[
20,
20,
48,
48,
82,
82
] |
[
1,
1,
1
] |
alex<agm003053777>
|
CaCdPb
|
C2/m
|
Ca-Cd-Pb
| 6
|
# generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82613443
_cell_length_b 6.09098038
_cell_length_c 6.61482545
_cell_angle_alpha 105.72920739
_cell_angle_beta 90.09756353
_cell_angle_gamma 113.20581451
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCdPb
_chemical_formula_sum 'Ca2 Cd2 Pb2'
_cell_volume 170.72540821
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84684757 0.69390308 0.19585311 1
Ca Ca1 1 0.15315243 0.30609692 0.80414689 1
Cd Cd2 1 0.50000000 0.00000000 0.00000000 1
Cd Cd3 1 0.50000000 0.00000000 0.50000000 1
Pb Pb4 1 0.83562026 0.67060420 0.68455249 1
Pb Pb5 1 0.16437974 0.32939580 0.31544751 1
| 0.088643
| null | null | -0.000006
| 1,610.311408
| 33.486145
|
[
5.9858419863973324,
4.171358564259022,
5.940102190885008,
0.9627641179742866,
1.0017431166622621,
2.886123253212569,
3.4733885862970935,
2.606139188382644,
0.8847517127093202,
0.9656202768169087,
0.9684115391344648,
6.437583256463903,
3.4687812035036494,
2.5932044613561662,
4.476371766095868,
5.992395999082963,
4.1940301253284735,
2.3270460756080014
] |
[
5.054510879601842,
0,
0.10678075475462621,
2.4735663521358395,
4.867565197577187,
0.7366686533836884,
0,
0,
6.92991016
] |
[
20,
20,
48,
48,
82,
82
] |
[
1,
1,
1
] |
alex<agm003053770>
|
CaCdPb
|
Cm
|
Ca-Cd-Pb
| 6
|
# generated using pymatgen
data_CaCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05563867
_cell_length_b 5.50948293
_cell_length_c 6.92991016
_cell_angle_alpha 82.31601316
_cell_angle_beta 88.78975893
_cell_angle_gamma 63.14788826
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCdPb
_chemical_formula_sum 'Ca2 Cd2 Pb2'
_cell_volume 170.49769719
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76487504 0.85697025 0.75428469 1
Ca Ca1 1 0.08976241 0.20579963 0.39321321 1
Cd Cd2 1 0.42516842 0.53540920 0.06420469 1
Cd Cd3 1 0.09367859 0.19895194 0.90636363 1
Pb Pb4 1 0.42555732 0.53275187 0.58275919 1
Pb Pb5 1 0.76389234 0.86162793 0.23243343 1
| 0.069334
| null | null | -0
| 1,610.311408
| 32.648697
|
[
1.5941913181378753,
1.127263491564013,
2.7612203600000003,
4.782573954413626,
3.3817904746920373,
8.28366108,
0,
0,
0,
3.18838263627575,
2.254526983128025,
5.52244072
] |
[
4.782573954413626,
0,
2.7612203600000003,
1.5941913181378744,
4.50905396625605,
2.7612203600000003,
0,
0,
5.52244072
] |
[
20,
20,
48,
82
] |
[
1,
1,
1
] |
mp-865167
|
Ca2CdPb
|
Fm-3m
|
Ca-Cd-Pb
| 4
|
# generated using pymatgen
data_Ca2CdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52244072
_cell_length_b 5.52244072
_cell_length_c 5.52244072
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CdPb
_chemical_formula_sum 'Ca2 Cd1 Pb1'
_cell_volume 119.09079373
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.75000000 0.75000000 1
Ca Ca1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.00000000 0.00000000 0.00000000 1
Pb Pb3 1 0.50000000 0.50000000 0.50000000 1
| 0
| 0
| null | null | 1,599.252314
| 29.464888
|
[
0,
0,
1.960111785297211,
0,
0,
5.6773645347027895,
1.9384443699999998,
1.985695195,
3.8187381600000005,
1.9384443699999998,
1.985695195,
2.4028424788423685e-16
] |
[
3.87688874,
0,
2.3739096930457077e-16,
-2.4317752646390293e-16,
3.97139039,
2.4317752646390293e-16,
0,
0,
7.63747632
] |
[
20,
20,
48,
82
] |
[
1,
1,
1
] |
alex<agm003181047>
|
Ca2CdPb
|
P4/mmm
|
Ca-Cd-Pb
| 4
|
# generated using pymatgen
data_Ca2CdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87688874
_cell_length_b 3.97139039
_cell_length_c 7.63747632
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CdPb
_chemical_formula_sum 'Ca2 Cd1 Pb1'
_cell_volume 117.59146319
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.25664391 1
Ca Ca1 1 0.00000000 0.00000000 0.74335609 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Pb Pb3 1 0.50000000 0.50000000 0.00000000 1
| 0.050479
| null | null | -0.000001
| 1,599.252314
| 32.227043
|
[
-1.6334126806353275e-16,
2.667565345,
1.6334126806353275e-16,
0,
0,
2.667565345,
2.06793956,
2.667565345,
2.6675653450000003,
2.06793956,
0,
1.266247781492093e-16
] |
[
4.13587912,
0,
2.532495562984186e-16,
-3.266825361270655e-16,
5.33513069,
3.266825361270655e-16,
0,
0,
5.33513069
] |
[
20,
20,
48,
82
] |
[
1,
1,
1
] |
alex<agm003187206>
|
Ca2CdPb
|
P4/mmm
|
Ca-Cd-Pb
| 4
|
# generated using pymatgen
data_Ca2CdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13587912
_cell_length_b 5.33513069
_cell_length_c 5.33513069
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CdPb
_chemical_formula_sum 'Ca2 Cd1 Pb1'
_cell_volume 117.72208941
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.00000000 0.50000000 0.00000000 1
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Pb Pb3 1 0.50000000 0.00000000 0.00000000 1
| 0.035033
| null | null | 0.000041
| 1,599.252314
| 31.74176
|
[
1.9658547749999997,
1.965854775,
1.952896308486497,
1.9658547749999997,
1.965854775,
5.667615461005033,
1.9658547749999997,
1.965854775,
9.39271958,
1.9658547749999997,
1.965854775,
13.117823698994966,
1.9658547749999997,
1.965854775,
16.8325428515135,
0,
0,
3.875304037070705,
0,
0,
7.565694167333125,
0,
0,
11.219744992666875,
0,
0,
14.910135122929294,
0,
0,
0
] |
[
3.93170955,
0,
2.4074777577922904e-16,
-2.4074777577922904e-16,
3.93170955,
2.4074777577922904e-16,
0,
0,
18.78543916
] |
[
20,
20,
20,
20,
20,
48,
48,
48,
48,
82
] |
[
1,
1,
1
] |
alex<agm003641793>
|
Ca5Cd4Pb
|
P4/mmm
|
Ca-Cd-Pb
| 10
|
# generated using pymatgen
data_Ca5Cd4Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93170955
_cell_length_b 3.93170955
_cell_length_c 18.78543916
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Cd4Pb
_chemical_formula_sum 'Ca5 Cd4 Pb1'
_cell_volume 290.39170466
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.10395798 1
Ca Ca1 1 0.50000000 0.50000000 0.30170258 1
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1
Ca Ca3 1 0.50000000 0.50000000 0.69829742 1
Ca Ca4 1 0.50000000 0.50000000 0.89604202 1
Cd Cd5 1 0.00000000 0.00000000 0.20629297 1
Cd Cd6 1 0.00000000 0.00000000 0.40274247 1
Cd Cd7 1 0.00000000 0.00000000 0.59725753 1
Cd Cd8 1 0.00000000 0.00000000 0.79370703 1
Pb Pb9 1 0.00000000 0.00000000 0.00000000 1
| 0.012271
| null | null | 0.000001
| 1,467.606511
| 30.074886
|
[
-0.15686188905769727,
4.261148769192753,
3.3066091240771676,
0.962848578046044,
1.4158778093241928,
8.807895531185906,
4.020510768210815,
1.4203829230642513,
3.306609124077167,
2.9008003011070733,
4.265653882932812,
7.3416868367815615,
4.381456676744604,
1.853326489739767,
-0.14301032592140198,
3.7505471171303495,
0.9255681012285424,
6.756228574075737,
-0.5178077975914869,
3.8282052025172373,
6.756228574075737,
0.1131017620227674,
4.755963591028462,
-0.14301032592140198,
0.6309324710521079,
0.9277920799941591,
2.6372208914757937,
3.2327164081010102,
4.753739612262845,
3.975997356678541,
2.573157196591037,
3.78385164357783,
1.2191200766792432,
1.29049168256208,
1.8976800486791745,
5.3940981714750915
] |
[
6.1091970968450715,
0,
-1.4615729358293987,
-2.245548217691954,
5.681531692257004,
-1.4615729358293987,
0,
0,
9.536364119813133
] |
[
20,
20,
20,
20,
48,
48,
48,
48,
48,
48,
82,
82
] |
[
1,
1,
1
] |
alex<agm003412309>
|
Ca2Cd3Pb
|
Fmmm
|
Ca-Cd-Pb
| 12
|
# generated using pymatgen
data_Ca2Cd3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28159889
_cell_length_b 6.28159889
_cell_length_c 9.53636412
_cell_angle_alpha 103.45462946
_cell_angle_beta 103.45462946
_cell_angle_gamma 107.06948997
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Cd3Pb
_chemical_formula_sum 'Ca4 Cd6 Pb2'
_cell_volume 331.00335458
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.50000000 1
Ca Ca1 1 0.24920706 0.24920706 0.00000000 1
Ca Ca2 1 0.75000000 0.25000000 0.50000000 1
Ca Ca3 1 0.75079294 0.75079294 0.00000000 1
Cd Cd4 1 0.16290820 0.67379809 0.83670629 1
Cd Cd5 1 0.32620191 0.83709180 0.16329371 1
Cd Cd6 1 0.83709180 0.32620191 0.16329371 1
Cd Cd7 1 0.67379809 0.16290820 0.83670629 1
Cd Cd8 1 0.83670037 0.83670037 0.67340073 1
Cd Cd9 1 0.16329963 0.16329963 0.32659927 1
Pb Pb10 1 0.33400852 0.33400852 0.66801705 1
Pb Pb11 1 0.66599148 0.66599148 0.33198295 1
| 0.014362
| null | null | 0.000069
| 1,491.535874
| 36.619175
|
[
5.567772448868692,
5.125111659562244,
6.094221295683011,
2.8962707317816236,
2.666005306973158,
3.170121432544063,
4.555109597563941,
7.7911169665354025,
8.910705823670305,
0.3230880072387835,
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2.280040565645161,
7.567000608246248,
6.965392964850323,
8.282482208947066,
0.8970425724040674,
0.8257240016850801,
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] |
[
7.817867166172749,
0,
0.7072738091135369,
0.646176014477567,
7.7911169665354025,
0.7072738091135369,
0,
0,
7.84979511
] |
[
20,
20,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
82,
82
] |
[
1,
1,
1
] |
alex<agm003301425>
|
Ca2Cd15Pb2
|
R-3m
|
Ca-Cd-Pb
| 19
|
# generated using pymatgen
data_Ca2Cd15Pb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84979511
_cell_length_b 7.84979511
_cell_length_c 7.84979511
_cell_angle_alpha 84.83058668
_cell_angle_beta 84.83058668
_cell_angle_gamma 84.83058668
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Cd15Pb2
_chemical_formula_sum 'Ca2 Cd15 Pb2'
_cell_volume 478.13037279
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34218525 0.34218525 0.34218525 1
Ca Ca1 1 0.65781475 0.65781475 0.65781475 1
Cd Cd2 1 0.00000000 0.50000000 0.00000000 1
Cd Cd3 1 0.50000000 0.00000000 0.00000000 1
Cd Cd4 1 1.00000000 0.00000000 0.50000000 1
Cd Cd5 1 0.31580712 1.00000000 0.68419288 1
Cd Cd6 1 1.00000000 0.68419288 0.31580712 1
Cd Cd7 1 0.68419288 0.31580712 0.00000000 1
Cd Cd8 1 1.00000000 0.31580712 0.68419288 1
Cd Cd9 1 0.31580712 0.68419288 0.00000000 1
Cd Cd10 1 0.68419288 0.00000000 0.31580712 1
Cd Cd11 1 0.64630073 0.17399402 0.64630073 1
Cd Cd12 1 0.17399402 0.64630073 0.64630073 1
Cd Cd13 1 0.64630073 0.64630073 0.17399402 1
Cd Cd14 1 0.35369927 0.82600598 0.35369927 1
Cd Cd15 1 0.82600598 0.35369927 0.35369927 1
Cd Cd16 1 0.35369927 0.35369927 0.82600598 1
Pb Pb17 1 0.10598275 0.10598275 0.10598275 1
Pb Pb18 1 0.89401725 0.89401725 0.89401725 1
| 0.038887
| null | null | -0.000003
| 1,402.365777
| 39.731998
|
[
2.1300184478822426,
1.4921972228612903,
1.729143749959026,
3.1515682384907557,
1.8801202702044055,
8.126859320544597,
4.955276720625287,
4.473245055465729,
11.230333010443385,
3.9337269300167725,
4.085322008122614,
4.832617439857814,
4.024471239748317,
0.6162319173294418,
4.4504268103252755,
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5.349210360997578,
8.509049950077136,
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4.788164809839362,
2.1271271371616813,
5.776865991341346,
4.398877883428153,
7.770019920517126
] |
[
4.8099870923789005,
0,
1.1420451509626408,
2.275308076128628,
5.96544227832702,
1.1172228994397702,
0,
0,
10.70020871
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[
20,
20,
20,
20,
48,
48,
82,
82,
82,
82
] |
[
1,
1,
1
] |
alex<agm003403063>
|
Ca2CdPb2
|
C2/m
|
Ca-Cd-Pb
| 10
|
# generated using pymatgen
data_Ca2CdPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94370741
_cell_length_b 6.48164450
_cell_length_c 10.70020871
_cell_angle_alpha 80.07451845
_cell_angle_beta 76.64346636
_cell_angle_gamma 67.58191879
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CdPb2
_chemical_formula_sum 'Ca4 Cd2 Pb4'
_cell_volume 307.02858245
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32450655 0.25014025 0.10084665 1
Ca Ca1 1 0.50612662 0.31516863 0.67257812 1
Ca Ca2 1 0.67549345 0.74985975 0.89915335 1
Ca Ca3 1 0.49387338 0.68483137 0.32742188 1
Cd Cd4 1 0.78782566 0.10330029 0.32104840 1
Cd Cd5 1 0.21217434 0.89669971 0.67895160 1
Pb Pb6 1 0.95649730 0.19734957 0.88965583 1
Pb Pb7 1 0.14780046 0.26260658 0.44179250 1
Pb Pb8 1 0.04350270 0.80265043 0.11034417 1
Pb Pb9 1 0.85219954 0.73739342 0.55820750 1
| 0.03699
| null | null | 0.000121
| 1,667.781444
| 32.515854
|
[
2.4271033599999994,
5.3342281820077435,
1.3321070570077431,
2.4271033599999994,
6.672135192992258,
5.3342281820077435,
2.42710336,
2.670014067992258,
6.6721351929922585,
2.42710336,
1.3321070570077427,
2.670014067992258,
0,
0,
0,
-2.4505924127656274e-16,
4.002121125,
4.002121125,
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6.884237127059911,
2.882116002059911,
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5.12212624794009,
6.884237127059911,
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1.1200051229400902,
5.12212624794009,
-1.764787068347018e-16,
2.8821160020599104,
1.1200051229400905
] |
[
4.85420672,
0,
2.972344361023786e-16,
-4.901184825531255e-16,
8.00424225,
4.901184825531255e-16,
0,
0,
8.00424225
] |
[
20,
20,
20,
20,
48,
48,
82,
82,
82,
82
] |
[
1,
1,
1
] |
alex<agm002964934>
|
Ca2CdPb2
|
P4/mbm
|
Ca-Cd-Pb
| 10
|
# generated using pymatgen
data_Ca2CdPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85420672
_cell_length_b 8.00424225
_cell_length_c 8.00424225
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CdPb2
_chemical_formula_sum 'Ca4 Cd2 Pb4'
_cell_volume 310.99880147
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66642513 0.16642513 1
Ca Ca1 1 0.50000000 0.83357487 0.66642513 1
Ca Ca2 1 0.50000000 0.33357487 0.83357487 1
Ca Ca3 1 0.50000000 0.16642513 0.33357487 1
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1
Cd Cd5 1 1.00000000 0.50000000 0.50000000 1
Pb Pb6 1 0.00000000 0.86007356 0.36007356 1
Pb Pb7 1 0.00000000 0.63992644 0.86007356 1
Pb Pb8 1 0.00000000 0.13992644 0.63992644 1
Pb Pb9 1 0.00000000 0.36007356 0.13992644 1
| 0.03915
| null | null | 0.000103
| 1,667.781444
| 26.819296
|
[
0,
0,
0,
2.4214448269899607,
0.8112446400792688,
6.212204799700117,
1.0192368549759585,
2.6832131288202508,
8.184764317257835,
0.5279568912342341,
2.1842547116553623,
4.239645283083365,
1.8431608319183903,
1.8719684887409818,
1.5684184367873522,
1.3518808681766665,
1.3730100715760931,
10.855991163083365
] |
[
3.2453688039323922,
0,
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3.2449785603170755,
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0,
0,
13.232691760470482
] |
[
12,
12,
48,
48,
48,
48
] |
[
1,
1,
1
] |
alex<agm003200114>
|
MgCd2
|
I4_1/amd
|
Cd-Mg
| 6
|
# generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27043555
_cell_length_b 3.27043555
_cell_length_c 13.23269176
_cell_angle_alpha 97.09841843
_cell_angle_beta 97.09841843
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd2
_chemical_formula_sum 'Mg2 Cd4'
_cell_volume 139.35549037
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.25000000 0.75000000 0.50000000 1
Cd Cd2 1 0.82688162 0.32688162 0.65376324 1
Cd Cd3 1 0.67311838 0.17311838 0.34623676 1
Cd Cd4 1 0.57688162 0.57688162 0.15376324 1
Cd Cd5 1 0.42311838 0.42311838 0.84623676 1
| 0.084068
| null | null | -0
| 1,221.951454
| 43.746548
|
[
3.7773009794967805,
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3.271238605258874,
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1.88865048974839,
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5.354164615205664,
1.8973156181953543,
5.37503757707296,
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[
7.554601958993562,
0,
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6.542477210517746,
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0,
0,
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[
28,
28,
28,
28,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] |
mp-1106023
|
NiSb3
|
Im-3
|
Ni-Sb
| 16
|
# generated using pymatgen
data_NiSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01286541
_cell_length_b 8.01286541
_cell_length_c 8.01286541
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiSb3
_chemical_formula_sum 'Ni4 Sb12'
_cell_volume 396.04237210
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50000000 0.50000000 0.50000000 1
Ni Ni1 1 1.00000000 0.50000000 1.00000000 1
Ni Ni2 1 0.00000000 0.00000000 0.50000000 1
Ni Ni3 1 0.50000000 0.00000000 0.00000000 1
Sb Sb4 1 0.66192700 0.50229400 0.84036700 1
Sb Sb5 1 0.33807300 0.49770600 0.15963300 1
Sb Sb6 1 0.66192700 0.82156000 0.15963300 1
Sb Sb7 1 0.33807300 0.17844000 0.84036700 1
Sb Sb8 1 0.15963300 0.33807300 0.49770600 1
Sb Sb9 1 0.84036700 0.66192700 0.50229400 1
Sb Sb10 1 0.84036700 0.33807300 0.17844000 1
Sb Sb11 1 0.15963300 0.66192700 0.82156000 1
Sb Sb12 1 0.82156000 0.15963300 0.66192700 1
Sb Sb13 1 0.17844000 0.84036700 0.33807300 1
Sb Sb14 1 0.50229400 0.84036700 0.66192700 1
Sb Sb15 1 0.49770600 0.15963300 0.33807300 1
| 0
| 0
| null | -0.000094
| 3,136.970621
| 69.311958
|
[
0,
0,
0,
5.553512075890548,
3.3892194887946347,
2.241255742408199,
2.7817124958846335,
1.6976345913075088,
11.72079416355349,
4.167612285887591,
2.543427040051072,
6.981024952980845,
6.3535653005943225,
2.1109800945382764,
4.877935671348539,
4.782551702270867,
4.685213784189478,
4.877935671348539,
3.459012756695867,
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1.9816592711808594,
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4.382005589914471,
7.29486061120026,
1.1549516385327414,
0.7048484901876737,
6.667189294761431
] |
[
5.719825079282125,
0,
1.6724663579808452,
2.615399492493056,
5.086854080102144,
1.6724663579808452,
0,
0,
10.61711719
] |
[
20,
48,
48,
48,
48,
48,
48,
48,
48,
48,
82,
82
] |
[
1,
1,
1
] |
alex<agm003537901>
|
CaCd9Pb2
|
R-3m
|
Ca-Cd-Pb
| 12
|
# generated using pymatgen
data_CaCd9Pb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95932401
_cell_length_b 5.95932401
_cell_length_c 10.61711719
_cell_angle_alpha 73.70117700
_cell_angle_beta 73.70117700
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCd9Pb2
_chemical_formula_sum 'Ca1 Cd9 Pb2'
_cell_volume 308.91474512
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.33372976 0.33372976 0.99881073 1
Cd Cd2 1 0.66627024 0.66627024 0.00118927 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
Cd Cd4 1 0.58501265 0.07895652 0.75101819 1
Cd Cd5 1 0.07895652 0.58501265 0.75101819 1
Cd Cd6 1 0.58501265 0.58501265 0.75101819 1
Cd Cd7 1 0.41498735 0.92104348 0.24898181 1
Cd Cd8 1 0.41498735 0.41498735 0.24898181 1
Cd Cd9 1 0.92104348 0.41498735 0.24898181 1
Pb Pb10 1 0.13856275 0.13856275 0.58431174 1
Pb Pb11 1 0.86143725 0.86143725 0.41568826 1
| 0.040771
| null | null | -0
| 1,446.786916
| 38.687138
|
[
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0,
0,
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4.14834468
] |
[
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8.29668936,
5.080257034121951e-16,
0,
0,
8.29668936
] |
[
20,
20,
20,
20,
48,
48,
48,
48,
82,
82
] |
[
1,
1,
1
] |
alex<agm002964907>
|
Ca2Cd2Pb
|
P4/mbm
|
Ca-Cd-Pb
| 10
|
# generated using pymatgen
data_Ca2Cd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27645627
_cell_length_b 8.29668936
_cell_length_c 8.29668936
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Cd2Pb
_chemical_formula_sum 'Ca4 Cd4 Pb2'
_cell_volume 294.37009971
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67359929 0.17359929 1
Ca Ca1 1 0.50000000 0.82640071 0.67359929 1
Ca Ca2 1 0.50000000 0.32640071 0.82640071 1
Ca Ca3 1 0.50000000 0.17359929 0.32640071 1
Cd Cd4 1 0.00000000 0.87541758 0.37541758 1
Cd Cd5 1 0.00000000 0.62458242 0.87541758 1
Cd Cd6 1 0.00000000 0.12458242 0.62458242 1
Cd Cd7 1 0.00000000 0.37541758 0.12458242 1
Pb Pb8 1 0.00000000 0.00000000 0.00000000 1
Pb Pb9 1 0.00000000 0.50000000 0.50000000 1
| 0.097418
| null | null | 0
| 1,533.573484
| 30.587036
|
[
0,
0,
0,
3.5093945594565232,
4.347734276850881,
6.078449619999998,
2.6296511350894267,
1.8594441125538843,
7.6022099286284375,
2.6296511350894267,
1.8594441125538843,
4.554689311371558,
5.268881408190717,
1.8594441125538843,
6.078449619999997,
5.264091786543866,
3.722274999053576,
9.117674429999997
] |
[
5.264091786543868,
0,
3.039224809999999,
1.754697262181288,
4.9630333320714355,
3.0392248099999986,
0,
0,
6.078449619999999
] |
[
20,
48,
48,
48,
48,
82
] |
[
1,
1,
1
] |
alex<agm003199473>
|
CaCd4Pb
|
F-43m
|
Ca-Cd-Pb
| 6
|
# generated using pymatgen
data_CaCd4Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07844962
_cell_length_b 6.07844962
_cell_length_c 6.07844962
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCd4Pb
_chemical_formula_sum 'Ca1 Cd4 Pb1'
_cell_volume 158.80474214
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.62534120 0.62534120 0.12397641 1
Cd Cd2 1 0.12397641 0.62534120 0.62534120 1
Cd Cd3 1 0.62534120 0.12397641 0.62534120 1
Cd Cd4 1 0.62534120 0.62534120 0.62534120 1
Pb Pb5 1 0.25000000 0.25000000 0.25000000 1
| 0.035229
| null | null | 0.000023
| 1,460.155082
| 36.998199
|
[
3.665694534314049,
2.195000893236004,
3.9173242131379062,
0.27819746443103444,
0.1665833519967266,
17.683723623496473,
2.6555300559925024,
1.5901190866710726,
14.51576994647079,
4.954098849229885,
2.966491424052584,
11.309768461984081,
1.2611045354475283,
0.7551435494308838,
7.145542541746554,
2.374451284460156,
1.4218104213396254,
17.03892345413342,
0.5267162550853254,
0.3153952517242575,
15.153642726851823,
1.0229124462949963,
0.6125152306887188,
9.82796651299957,
4.775560712773622,
2.859583615633266,
13.943542286241822,
2.8436624608428374,
1.702771898526384,
11.90219591034506,
3.4063405761989434,
2.0397009454640393,
6.388840255161388,
5.182654297825089,
3.103349367103834,
8.640494437364982,
5.739394257159375,
3.4367226737445113,
4.179224688973778,
1.5366507130920608,
0.9201393231910384,
4.777218942020462,
1.9562259268050919,
1.1713790160401667,
2.3893778799850893,
4.139639286648885,
2.478796813758376,
1.5422329662388414
] |
[
4.1117822770029,
0,
0.46511144783384445,
1.9413839022228185,
3.624607846052488,
0.46511144783384445,
0,
0,
17.64880758
] |
[
60,
82,
82,
82,
82,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-675342
|
NdPb4F11
|
Cm
|
F-Nd-Pb
| 16
|
# generated using pymatgen
data_NdPb4F11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13800461
_cell_length_b 4.13800461
_cell_length_c 17.64880758
_cell_angle_alpha 83.54632014
_cell_angle_beta 83.54632014
_cell_angle_gamma 61.39162823
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdPb4F11
_chemical_formula_sum 'Nd1 Pb4 F11'
_cell_volume 263.03073906
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39441700 0.39441700 0.80995900 1
Pb Pb1 1 0.95404100 0.95404100 0.00044400 1
Pb Pb2 1 0.56129900 0.56129900 0.20064400 1
Pb Pb3 1 0.18156900 0.18156900 0.40231400 1
Pb Pb4 1 0.79166200 0.79166200 0.60610700 1
F F5 1 0.60773400 0.60773400 0.05523200 1
F F6 1 0.91298500 0.91298500 0.14596500 1
F F7 1 0.83101200 0.83101200 0.45204400 1
F F8 1 0.21106400 0.21106400 0.25152700 1
F F9 1 0.53021900 0.53021900 0.35037000 1
F F10 1 0.43726300 0.43726300 0.66766200 1
F F11 1 0.14381100 0.14381100 0.55554800 1
F F12 1 0.05183600 0.05183600 0.81317600 1
F F13 1 0.74614100 0.74614100 0.74269800 1
F F14 1 0.67682600 0.67682600 0.88164900 1
F F15 1 0.31612000 0.31612000 0.94866100 1
| 0.036251
| 4.4382
| null | 0.000001
| 1,905.598383
| 69.340195
|
[
0.33145165948369004,
3.7622654616621065,
1.2894823957503045,
2.935978953392958,
1.7269533639008532,
3.609944436771502,
1.8836179990700135,
0,
-0.48416970410620486,
2.0388596291395062,
2.5272087365184936,
0.11978367256138119,
1.1785744960953697,
0.21833444727740253,
4.585136394066105,
0.6437588300526678,
1.7821252278556452,
2.504484987278647,
-0.23339216098305926,
4.339231763198203,
-0.9079909580365153,
2.623671782823981,
3.7070935977073143,
2.3949418452431597,
2.0888561167812782,
5.270884378285557,
0.31429043845569987,
1.2285709837371426,
2.962010089044465,
4.7796431599604245,
3.5008227738597073,
1.1499870623647566,
5.807417790558321
] |
[
3.767235998140027,
0,
-0.9683394082124099,
-0.49980538526337903,
5.4892188255629595,
-1.9444471881035192,
0,
0,
7.812213428837736
] |
[
60,
60,
82,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm002149219>
|
Nd2PbF8
|
C2/m
|
F-Nd-Pb
| 11
|
# generated using pymatgen
data_Nd2PbF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88969771
_cell_length_b 5.84484419
_cell_length_c 7.81221343
_cell_angle_alpha 109.43135962
_cell_angle_beta 104.41537461
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2PbF8
_chemical_formula_sum 'Nd2 Pb1 F8'
_cell_volume 161.55018921
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82108523 0.31460822 0.64217046 1
Nd Nd1 1 0.17891477 0.68539178 0.35782954 1
Pb Pb2 1 0.50000000 0.00000000 0.00000000 1
F F3 1 0.39771028 0.53960503 0.79542056 1
F F4 1 0.68187437 0.96022486 0.36374874 1
F F5 1 0.78604333 0.67534083 0.57208667 1
F F6 1 0.95707613 0.20949922 0.91415225 1
F F7 1 0.21395667 0.32465917 0.42791333 1
F F8 1 0.31812563 0.03977514 0.63625126 1
F F9 1 0.60228972 0.46039497 0.20457944 1
F F10 1 0.04292387 0.79050078 0.08584775 1
| 0.013006
| null | null | -0
| 2,308.642378
| 76.262138
|
[
-1.8280455055702016e-16,
2.98542487,
2.12979166,
2.98542487,
0,
6.38937498,
-1.8280455055702016e-16,
2.98542487,
6.38937498,
2.98542487,
0,
2.12979166,
2.98542487,
2.98542487,
2.594110777079923,
0,
0,
6.853694097079924,
2.98542487,
2.98542487,
5.925055862920077,
0,
0,
1.6654725429200767,
1.8090559357468567,
4.1617938042531435,
4.25958332,
4.1617938042531435,
1.809055935746857,
4.25958332,
1.1763689342531432,
1.1763689342531432,
1.4406364499494952e-16,
4.794480805746857,
4.794480805746857,
5.871545572331312e-16,
2.98542487,
2.98542487,
4.25958332,
0,
0,
0
] |
[
5.97084974,
0,
3.656091011140403e-16,
-3.656091011140403e-16,
5.97084974,
3.656091011140403e-16,
0,
0,
8.51916664
] |
[
37,
37,
37,
37,
1,
1,
1,
1,
1,
1,
1,
1,
78,
78
] |
[
1,
1,
1
] |
mp-642735
|
Rb2H4Pt
|
P4_2/mnm
|
H-Pt-Rb
| 14
|
# generated using pymatgen
data_Rb2H4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97084974
_cell_length_b 5.97084974
_cell_length_c 8.51916664
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2H4Pt
_chemical_formula_sum 'Rb4 H8 Pt2'
_cell_volume 303.71720708
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.50000000 0.25000000 1
Rb Rb1 1 0.50000000 0.00000000 0.75000000 1
Rb Rb2 1 0.00000000 0.50000000 0.75000000 1
Rb Rb3 1 0.50000000 0.00000000 0.25000000 1
H H4 1 0.50000000 0.50000000 0.30450288 1
H H5 1 0.00000000 0.00000000 0.80450288 1
H H6 1 0.50000000 0.50000000 0.69549712 1
H H7 1 0.00000000 0.00000000 0.19549712 1
H H8 1 0.30298132 0.69701868 0.50000000 1
H H9 1 0.69701868 0.30298132 0.50000000 1
H H10 1 0.19701868 0.19701868 0.00000000 1
H H11 1 0.80298132 0.80298132 0.00000000 1
Pt Pt12 1 0.50000000 0.50000000 0.50000000 1
Pt Pt13 1 0.00000000 0.00000000 0.00000000 1
| 0
| 3.2877
| null | null | 7,652.262338
| 14.929192
|
[
1.7504043148707342,
1.2202152178069874,
2.976053115213386,
0.04916858916782263,
3.660645653420963,
-0.08359687665574944,
0.42985991065060375,
3.9260274302424993,
2.892456267315222,
1.3697129933879524,
0.9548334409854514,
-2.875758503178185e-8,
2.4651918953566065,
3.92602738143389,
-1.8625430234866147,
-0.6656189913180494,
0.9548334897940606,
4.754999262044251,
0,
0,
0
] |
[
5.202044355444381,
0,
-2.892456237704093,
-3.402471451405824,
4.88086087122795,
-0.16719375373827097,
0,
0,
5.95210623
] |
[
37,
37,
1,
1,
1,
1,
78
] |
[
1,
1,
1
] |
alex<agm002280309>
|
Rb2H4Pt
|
I4/mmm
|
H-Pt-Rb
| 7
|
# generated using pymatgen
data_Rb2H4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95210623
_cell_length_b 5.95210623
_cell_length_c 5.95210623
_cell_angle_alpha 91.60964141
_cell_angle_beta 119.07506539
_cell_angle_gamma 119.07506539
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2H4Pt
_chemical_formula_sum 'Rb2 H4 Pt1'
_cell_volume 151.12668362
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.25000000 0.75000000 1
Rb Rb1 1 0.50000000 0.75000000 0.25000000 1
H H2 1 0.60874383 0.80437191 0.80437191 1
H H3 1 0.39125617 0.19562809 0.19562809 1
H H4 1 0.00000000 0.19562809 0.80437191 1
H H5 1 0.00000000 0.80437191 0.19562809 1
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1
| 0.001824
| null | null | -0
| 7,652.262338
| 14.361455
|
[
5.265265155703202,
3.723104696342975,
9.119706764999998,
1.7550883852344004,
1.2410348987809914,
3.039902255,
2.4313590418329194,
4.007748460727383,
4.211237391896601,
4.588994499104683,
0.9563911343965827,
4.211237391896601,
5.667812227740563,
4.007748460727383,
6.079804510000001,
4.588994499104683,
0.9563911343965827,
7.948371628103399,
2.4313590418329203,
4.007748460727383,
7.948371628103399,
1.3525413131970396,
0.9563911343965833,
6.07980451,
0,
0,
0
] |
[
5.265265155703202,
0,
3.039902254999999,
1.7550883852344001,
4.964139595123967,
3.0399022550000003,
0,
0,
6.079804509999999
] |
[
37,
37,
1,
1,
1,
1,
1,
1,
78
] |
[
1,
1,
1
] |
mp-643101
|
Rb2H6Pt
|
Fm-3m
|
H-Pt-Rb
| 9
|
# generated using pymatgen
data_Rb2H6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07980451
_cell_length_b 6.07980451
_cell_length_c 6.07980451
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2H6Pt
_chemical_formula_sum 'Rb2 H6 Pt1'
_cell_volume 158.91095900
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
H H2 1 0.80734000 0.19266000 0.19266000 1
H H3 1 0.80734000 0.19266000 0.80734000 1
H H4 1 0.80734000 0.80734000 0.19266000 1
H H5 1 0.19266000 0.80734000 0.80734000 1
H H6 1 0.19266000 0.80734000 0.19266000 1
H H7 1 0.19266000 0.19266000 0.80734000 1
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1
| 0
| 4.063
| 13.657163
| -0
| 7,652.262338
| 13.628148
|
[
2.70993125,
2.70993125,
3.749716963820207,
2.70993125,
2.70993125,
7.309670216179795,
0,
0,
1.7799766261797934,
0,
0,
9.279410553820206,
3.53614538723875,
3.53614538723875,
1.1692247340110888,
3.53614538723875,
3.53614538723875,
9.890162445988912,
4.2521489510808745,
4.2521489510808745,
5.529693590000001,
3.8776447989191247,
1.5422177010808749,
3.3187086312218855e-16,
4.593648362761249,
0.8262141372387499,
4.360468855988912,
4.593648362761249,
0.8262141372387499,
6.698918324011089,
0.8262141372387496,
4.593648362761249,
4.360468855988912,
0.8262141372387496,
4.593648362761249,
6.698918324011089,
1.5422177010808746,
3.8776447989191247,
3.3187086312218855e-16,
1.167713548919125,
1.167713548919125,
5.52969359,
1.8837171127612495,
1.8837171127612498,
1.1692247340110886,
1.8837171127612495,
1.8837171127612498,
9.890162445988912,
2.70993125,
2.70993125,
3.3187086312218855e-16,
0,
0,
5.52969359
] |
[
5.4198625,
0,
3.3187086312218855e-16,
-3.3187086312218855e-16,
5.4198625,
3.3187086312218855e-16,
0,
0,
11.05938718
] |
[
37,
37,
37,
37,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
78,
78
] |
[
1,
1,
1
] |
alex<agm003485274>
|
Rb2H6Pt
|
P4_2/mnm
|
H-Pt-Rb
| 18
|
# generated using pymatgen
data_Rb2H6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41986250
_cell_length_b 5.41986250
_cell_length_c 11.05938718
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2H6Pt
_chemical_formula_sum 'Rb4 H12 Pt2'
_cell_volume 324.86849760
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.33905287 1
Rb Rb1 1 0.50000000 0.50000000 0.66094713 1
Rb Rb2 1 0.00000000 0.00000000 0.16094713 1
Rb Rb3 1 0.00000000 0.00000000 0.83905287 1
H H4 1 0.65244190 0.65244190 0.10572238 1
H H5 1 0.65244190 0.65244190 0.89427762 1
H H6 1 0.78454923 0.78454923 0.50000000 1
H H7 1 0.71545077 0.28454923 0.00000000 1
H H8 1 0.84755810 0.15244190 0.39427762 1
H H9 1 0.84755810 0.15244190 0.60572238 1
H H10 1 0.15244190 0.84755810 0.39427762 1
H H11 1 0.15244190 0.84755810 0.60572238 1
H H12 1 0.28454923 0.71545077 0.00000000 1
H H13 1 0.21545077 0.21545077 0.50000000 1
H H14 1 0.34755810 0.34755810 0.10572238 1
H H15 1 0.34755810 0.34755810 0.89427762 1
Pt Pt16 1 0.50000000 0.50000000 0.00000000 1
Pt Pt17 1 0.00000000 0.00000000 0.50000000 1
| 0.096936
| null | null | 0
| 7,652.262338
| 10.333806
|
[
-2.4042152681031917e-16,
3.9263815,
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0,
0,
0,
3.0181214999999995,
5.36854142495,
1.4421599249500006,
3.0181215,
2.4842215750500003,
6.410603075050001,
3.0181214999999995,
6.41060307505,
5.368541424950001,
3.0181215,
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2.4842215750500007,
3.0181214999999995,
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1.848066417206404e-16,
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0.847108955862,
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0,
0,
3.9263815,
-2.4042152681031917e-16,
3.9263815,
2.4042152681031917e-16
] |
[
6.036243,
0,
3.696132834412808e-16,
-4.808430536206383e-16,
7.852763,
4.808430536206383e-16,
0,
0,
7.852763
] |
[
37,
37,
37,
37,
37,
37,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
78,
78
] |
[
1,
1,
1
] |
mp-642845
|
Rb3H5Pt
|
P4/mbm
|
H-Pt-Rb
| 18
|
# generated using pymatgen
data_Rb3H5Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03624300
_cell_length_b 7.85276300
_cell_length_c 7.85276300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3H5Pt
_chemical_formula_sum 'Rb6 H10 Pt2'
_cell_volume 372.23027714
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.50000000 0.50000000 1
Rb Rb1 1 0.00000000 0.00000000 0.00000000 1
Rb Rb2 1 0.50000000 0.68365000 0.18365000 1
Rb Rb3 1 0.50000000 0.31635000 0.81635000 1
Rb Rb4 1 0.50000000 0.81635000 0.68365000 1
Rb Rb5 1 0.50000000 0.18365000 0.31635000 1
H H6 1 0.50000000 0.50000000 0.50000000 1
H H7 1 0.50000000 0.00000000 0.00000000 1
H H8 1 0.80830500 0.10787400 0.60787400 1
H H9 1 0.80830500 0.89212600 0.39212600 1
H H10 1 0.80830500 0.39212600 0.10787400 1
H H11 1 0.80830500 0.60787400 0.89212600 1
H H12 1 0.19169500 0.89212600 0.39212600 1
H H13 1 0.19169500 0.10787400 0.60787400 1
H H14 1 0.19169500 0.60787400 0.89212600 1
H H15 1 0.19169500 0.39212600 0.10787400 1
Pt Pt16 1 0.00000000 0.00000000 0.50000000 1
Pt Pt17 1 0.00000000 0.50000000 0.00000000 1
| 0.031644
| 2.7373
| null | -0.000001
| 7,339.484557
| 14.222082
|
[
-1.9141350863787096e-16,
3.126019825,
3.126019825,
3.126019825,
3.126019825,
3.8282701727574193e-16,
3.126019825,
0,
3.126019825,
0,
0,
0,
2.3011223999979857,
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3.9509172500020147,
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0.8248974250020151
] |
[
6.25203965,
0,
3.8282701727574193e-16,
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6.25203965,
3.8282701727574193e-16,
0,
0,
6.25203965
] |
[
28,
28,
28,
28,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] |
alex<agm002168516>
|
NiSb2
|
Pa-3
|
Ni-Sb
| 12
|
# generated using pymatgen
data_NiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25203965
_cell_length_b 6.25203965
_cell_length_c 6.25203965
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiSb2
_chemical_formula_sum 'Ni4 Sb8'
_cell_volume 244.37972420
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.50000000 0.50000000 1
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1
Ni Ni2 1 0.50000000 0.00000000 0.50000000 1
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1
Sb Sb4 1 0.36805947 0.13194053 0.86805947 1
Sb Sb5 1 0.13194053 0.86805947 0.36805947 1
Sb Sb6 1 0.86805947 0.36805947 0.13194053 1
Sb Sb7 1 0.63194053 0.63194053 0.63194053 1
Sb Sb8 1 0.36805947 0.36805947 0.36805947 1
Sb Sb9 1 0.13194053 0.63194053 0.86805947 1
Sb Sb10 1 0.86805947 0.13194053 0.63194053 1
Sb Sb11 1 0.63194053 0.86805947 0.13194053 1
| 0.029638
| null | null | 0
| 3,030.997633
| 90.05201
|
[
3.6270288084482547,
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1.7510911365636348,
2.8358120739984916,
1.396387466675234,
4.503876499461153,
1.5224834114882286,
3.345021082623659,
0.6552950654537417,
1.1590723886285947,
4.298438379244666,
3.559606587005702,
2.8331252331494614,
4.061526424044042,
0.5437515061847932,
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0,
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0,
0,
0
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[
5.526229220053658,
0,
-0.5169632411662652,
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5.159171564914895,
-2.663920898716911,
0,
0,
5.86243994
] |
[
37,
37,
1,
1,
1,
1,
1,
1,
78,
78
] |
[
1,
1,
1
] |
alex<agm003718863>
|
RbH3Pt
|
C2/c
|
H-Pt-Rb
| 10
|
# generated using pymatgen
data_RbH3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55035678
_cell_length_b 5.85913554
_cell_length_c 5.86243994
_cell_angle_alpha 117.04312971
_cell_angle_beta 95.34430618
_cell_angle_gamma 95.22220597
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbH3Pt
_chemical_formula_sum 'Rb2 H6 Pt2'
_cell_volume 167.14264529
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75014459 0.66058676 0.34001061 1
Rb Rb1 1 0.24985541 0.33941324 0.65998939 1
H H2 1 0.37666257 0.87298444 0.68960461 1
H H3 1 0.62333743 0.12701556 0.31039539 1
H H4 1 0.87581074 0.68995701 0.87401801 1
H H5 1 0.74992233 0.10539512 0.89602989 1
H H6 1 0.25007767 0.89460488 0.10397011 1
H H7 1 0.12418926 0.31004299 0.12598199 1
Pt Pt8 1 0.50000000 0.00000000 0.00000000 1
Pt Pt9 1 0.00000000 0.00000000 0.00000000 1
| 0.067565
| null | null | 0
| 8,155.610479
| 18.924379
|
[
0,
0,
0,
-1.9731392140538983e-16,
3.2223808781890004,
0.397390826172107,
-9.51117902243795e-17,
1.553293411465249,
3.0231516374757934,
1.804451175,
0.12252001941456557,
3.913081669351134,
1.8044511749999999,
4.653154270239684,
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1.0423828127511952,
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3.261338823260798,
0.4732140322778222,
1.804451175,
1.5143354663934514,
2.9473284313700785
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[
3.60890235,
0,
2.2098153556814306e-16,
-2.924257116297693e-16,
4.7756742896542494,
-2.453738396352099,
0,
0,
5.87428086
] |
[
37,
1,
1,
1,
1,
1,
1,
1,
78,
78
] |
[
1,
1,
1
] |
alex<agm003507546>
|
RbH7Pt2
|
Cmmm
|
H-Pt-Rb
| 10
|
# generated using pymatgen
data_RbH7Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60890235
_cell_length_b 5.36916167
_cell_length_c 5.87428086
_cell_angle_alpha 117.19406984
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbH7Pt2
_chemical_formula_sum 'Rb1 H7 Pt2'
_cell_volume 101.24289087
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
H H1 1 0.00000000 0.67474888 0.34949777 1
H H2 1 0.00000000 0.32525112 0.65050223 1
H H3 1 0.50000000 0.02565502 0.67685432 1
H H4 1 0.50000000 0.97434498 0.32314568 1
H H5 1 0.50000000 0.34880070 0.32314568 1
H H6 1 0.50000000 0.65119930 0.67685432 1
H H7 1 0.50000000 0.50000000 0.00000000 1
Pt Pt8 1 0.50000000 0.68290646 0.36581292 1
Pt Pt9 1 0.50000000 0.31709354 0.63418708 1
| 0.07478
| null | null | -0
| 8,542.955766
| 53.02916
|
[
3.928178515802377,
3.3765402407907543,
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0,
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0.4977748533439617,
4.209066755640604,
1.379466450902313,
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5.920553966731659,
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5.394492920359605,
2.5440137259409044,
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3.6062417017759807,
2.5393356479338043,
4.0684676200140775,
3.8737661409717528
] |
[
7.856357031604754,
0,
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6.753080481581509,
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[
20,
20,
58,
58,
58,
58,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] |
mp-675740
|
Ca(CeTe2)2
|
I-42d
|
Ca-Ce-Te
| 14
|
# generated using pymatgen
data_Ca(CeTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30215692
_cell_length_b 8.30215692
_cell_length_c 8.30215692
_cell_angle_alpha 108.86144290
_cell_angle_beta 109.77696722
_cell_angle_gamma 109.77696722
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(CeTe2)2
_chemical_formula_sum 'Ca2 Ce4 Te8'
_cell_volume 440.46770793
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
Ce Ce2 1 0.12328100 0.24828100 0.62500000 1
Ce Ce3 1 0.62328100 0.37500000 0.49828100 1
Ce Ce4 1 0.87671900 0.50171900 0.12500000 1
Ce Ce5 1 0.37671900 0.87500000 0.75171900 1
Te Te6 1 0.75213200 0.12768100 0.73014200 1
Te Te7 1 0.74786800 0.12554900 0.22801000 1
Te Te8 1 0.10246100 0.62231900 0.87445100 1
Te Te9 1 0.39753900 0.26985800 0.02199000 1
Te Te10 1 0.25213200 0.48014200 0.37768100 1
Te Te11 1 0.89753900 0.77199000 0.51985800 1
Te Te12 1 0.60246100 0.62445100 0.87231900 1
Te Te13 1 0.24786800 0.97801000 0.37554900 1
| 0.018906
| 0
| null | 0.009081
| 4,128.752754
| 42.426868
|
[
1.7516523557339503,
2.888527317599708,
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0.5895161480089625,
0.972129824799937,
1.9937297533395375,
2.9137885634589376,
4.804924810399479,
2.0039524900886643,
0.1871354179878938,
3.8286452694845314,
0.6328875834652249,
3.316169293480007,
1.9484093657148847,
3.364794659962977,
2.1346205386547865,
5.853989956664886e-18,
-0.6311754512416926
] |
[
4.269241077309573,
0,
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5.777054635199416,
-2.5903787839209977,
0,
0,
7.8504119298325845
] |
[
20,
58,
58,
52,
52,
52
] |
[
1,
1,
1
] |
alex<agm003429732>
|
CaCe2Te3
|
Immm
|
Ca-Ce-Te
| 6
|
# generated using pymatgen
data_CaCe2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45196015
_cell_length_b 6.37738826
_cell_length_c 7.85041193
_cell_angle_alpha 113.96520349
_cell_angle_beta 106.47216241
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCe2Te3
_chemical_formula_sum 'Ca1 Ce2 Te3'
_cell_volume 193.61972513
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.00000000 1
Ce Ce1 1 0.83172570 0.83172570 0.66345140 1
Ce Ce2 1 0.16827430 0.16827430 0.33654860 1
Te Te3 1 0.83726691 0.33726691 0.67453382 1
Te Te4 1 0.16273309 0.66273309 0.32546618 1
Te Te5 1 0.50000000 0.00000000 1.00000000 1
| 0.031891
| null | null | 0.014136
| 3,988.787245
| 48.018585
|
[
2.247226365,
0,
1.3760292874283958e-16,
0,
0,
3.92203051,
2.2472263649999995,
3.7015763172700535,
2.625629303275657,
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3.7015763172700535,
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5.58378626888407,
3.9607322919179597,
2.247226365,
1.832647325356297,
5.260419860532419,
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1.8193663656560375,
1.290526314633354,
2.2472263649999995,
5.57050530918381,
-0.009161253981105932
] |
[
4.49445273,
0,
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7.403152634540107,
-2.5928024134486862,
0,
0,
7.84406102
] |
[
20,
58,
58,
58,
52,
52,
52,
52
] |
[
1,
1,
1
] |
alex<agm003560318>
|
CaCe3Te4
|
Cmmm
|
Ca-Ce-Te
| 8
|
# generated using pymatgen
data_CaCe3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49445273
_cell_length_b 7.84406102
_cell_length_c 7.84406102
_cell_angle_alpha 109.30175953
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCe3Te4
_chemical_formula_sum 'Ca1 Ce3 Te4'
_cell_volume 260.99638038
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Ce Ce1 1 0.00000000 1.00000000 0.50000000 1
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1
Ce Ce3 1 0.00000000 0.50000000 0.00000000 1
Te Te4 1 0.00000000 0.75424438 0.75424438 1
Te Te5 1 0.50000000 0.24754958 0.75245042 1
Te Te6 1 0.00000000 0.24575562 0.24575562 1
Te Te7 1 0.50000000 0.75245042 0.24754958 1
| 0.019218
| null | null | 0.014804
| 3,980.276383
| 51.521664
|
[
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[
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0,
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6.343541493494954,
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0,
0,
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[
40,
40,
40,
40,
40,
40,
32,
32,
32,
32,
32,
32,
44,
44,
44,
44,
44,
44
] |
[
1,
1,
1
] |
mp-637736
|
ZrGeRu
|
Ima2
|
Ge-Ru-Zr
| 18
|
# generated using pymatgen
data_ZrGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82708000
_cell_length_b 7.53579400
_cell_length_c 7.77004430
_cell_angle_alpha 119.00762844
_cell_angle_beta 116.06053648
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGeRu
_chemical_formula_sum 'Zr6 Ge6 Ru6'
_cell_volume 302.29179423
_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
Zr Zr0 1 0.49161200 0.96970400 0.43940800 1
Zr Zr1 1 0.49425400 0.44687700 0.39375400 1
Zr Zr2 1 0.91238900 0.24826150 0.99652300 1
Zr Zr3 1 0.91586600 0.75173850 0.00347700 1
Zr Zr4 1 0.10050000 0.55312300 0.60624600 1
Zr Zr5 1 0.05220400 0.03029600 0.56059200 1
Ge Ge6 1 0.16264600 0.66245100 0.33455100 1
Ge Ge7 1 0.52821400 0.77532100 0.05064200 1
Ge Ge8 1 0.16264600 0.17210000 0.33455100 1
Ge Ge9 1 0.47757200 0.22467900 0.94935800 1
Ge Ge10 1 0.82809500 0.82790000 0.66544900 1
Ge Ge11 1 0.82809500 0.33754900 0.66544900 1
Ru Ru12 1 0.49715900 0.40536000 0.75428200 1
Ru Ru13 1 0.25291800 0.00000000 0.00000000 1
Ru Ru14 1 0.74287700 0.15107800 0.24571800 1
Ru Ru15 1 0.49715900 0.84892200 0.75428200 1
Ru Ru16 1 0.25291800 0.50000000 0.00000000 1
Ru Ru17 1 0.74287700 0.59464000 0.24571800 1
| 0
| 0
| null | 0.000005
| 4,468.125646
| 169.669861
|
[
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[
3.77984725,
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[
40,
40,
40,
32,
32,
32,
44,
44,
44
] |
[
1,
1,
1
] |
alex<agm002152988>
|
ZrGeRu
|
P-62m
|
Ge-Ru-Zr
| 9
|
# generated using pymatgen
data_ZrGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77984725
_cell_length_b 6.80767336
_cell_length_c 6.80767336
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGeRu
_chemical_formula_sum 'Zr3 Ge3 Ru3'
_cell_volume 151.70584032
_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
Zr Zr0 1 0.00000000 0.00000000 0.41597176 1
Zr Zr1 1 0.00000000 0.41597176 0.00000000 1
Zr Zr2 1 0.00000000 0.58402824 0.58402824 1
Ge Ge3 1 0.50000000 0.66666667 0.33333333 1
Ge Ge4 1 0.00000000 0.00000000 0.00000000 1
Ge Ge5 1 0.50000000 0.33333333 0.66666667 1
Ru Ru6 1 0.50000000 0.24387282 0.24387282 1
Ru Ru7 1 0.50000000 0.00000000 0.75612718 1
Ru Ru8 1 0.50000000 0.75612718 0.00000000 1
| 0.047569
| null | null | 0.000015
| 4,468.125646
| 172.950455
|
[
1.0418810599999995,
6.468712313492923,
5.218151609928525,
1.0418810599999997,
3.206024443492923,
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3.12564318,
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2.2308785572680336,
3.2807650662240064
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[
4.16752424,
0,
2.5518726104425025e-16,
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6.52537574,
3.9956402566123957e-16,
0,
0,
7.48369856
] |
[
40,
40,
40,
40,
32,
32,
32,
32,
44,
44,
44,
44
] |
[
1,
1,
1
] |
alex<agm002215630>
|
ZrGeRu
|
Pnma
|
Ge-Ru-Zr
| 12
|
# generated using pymatgen
data_ZrGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16752424
_cell_length_b 6.52537574
_cell_length_c 7.48369856
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGeRu
_chemical_formula_sum 'Zr4 Ge4 Ru4'
_cell_volume 203.51664978
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.25000000 0.99131645 0.69726908 1
Zr Zr1 1 0.25000000 0.49131645 0.80273092 1
Zr Zr2 1 0.75000000 0.50868355 0.19726908 1
Zr Zr3 1 0.75000000 0.00868355 0.30273092 1
Ge Ge4 1 0.75000000 0.27658607 0.61359281 1
Ge Ge5 1 0.75000000 0.77658607 0.88640719 1
Ge Ge6 1 0.25000000 0.22341393 0.11359281 1
Ge Ge7 1 0.25000000 0.72341393 0.38640719 1
Ru Ru8 1 0.75000000 0.65812259 0.56161181 1
Ru Ru9 1 0.75000000 0.15812259 0.93838819 1
Ru Ru10 1 0.25000000 0.84187741 0.06161181 1
Ru Ru11 1 0.25000000 0.34187741 0.43838819 1
| 0.088074
| null | null | 0.000003
| 4,468.125646
| 173.276138
|
[
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2.6082754610499308e-33,
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5.692225797194523,
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1.709508324622555,
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1.79449031,
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1.0988084071212208e-16
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[
3.58898062,
0,
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6.639120469070141,
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[
40,
40,
40,
40,
40,
40,
32,
32,
44
] |
[
1,
1,
1
] |
alex<agm002278488>
|
Zr6Ge2Ru
|
P-62m
|
Ge-Ru-Zr
| 9
|
# generated using pymatgen
data_Zr6Ge2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58898062
_cell_length_b 7.66619598
_cell_length_c 7.66619598
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr6Ge2Ru
_chemical_formula_sum 'Zr6 Ge2 Ru1'
_cell_volume 182.66762427
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.74250982 0.74250982 1
Zr Zr1 1 0.00000000 0.25749018 0.00000000 1
Zr Zr2 1 0.00000000 0.00000000 0.25749018 1
Zr Zr3 1 0.50000000 0.00000000 0.58823140 1
Zr Zr4 1 0.50000000 0.58823140 0.00000000 1
Zr Zr5 1 0.50000000 0.41176860 0.41176860 1
Ge Ge6 1 0.00000000 0.66666667 0.33333333 1
Ge Ge7 1 0.00000000 0.33333333 0.66666667 1
Ru Ru8 1 0.50000000 0.00000000 0.00000000 1
| 0.082536
| null | null | 0.000011
| 3,159.51286
| 120.677399
|
[
2.0931836199999996,
4.381511681530803,
1.124846151530804,
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2.09318362,
2.131819378469196,
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0,
0,
0,
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3.25666553,
3.25666553
] |
[
4.18636724,
0,
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6.51333106,
3.9882650172080185e-16,
0,
0,
6.51333106
] |
[
40,
40,
40,
40,
32,
32,
32,
32,
44,
44
] |
[
1,
1,
1
] |
alex<agm002980883>
|
Zr2Ge2Ru
|
P4/mbm
|
Ge-Ru-Zr
| 10
|
# generated using pymatgen
data_Zr2Ge2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18636724
_cell_length_b 6.51333106
_cell_length_c 6.51333106
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Ge2Ru
_chemical_formula_sum 'Zr4 Ge4 Ru2'
_cell_volume 177.60027337
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.67269906 0.17269906 1
Zr Zr1 1 0.50000000 0.82730094 0.67269906 1
Zr Zr2 1 0.50000000 0.32730094 0.82730094 1
Zr Zr3 1 0.50000000 0.17269906 0.32730094 1
Ge Ge4 1 0.00000000 0.86126636 0.36126636 1
Ge Ge5 1 0.00000000 0.63873364 0.86126636 1
Ge Ge6 1 0.00000000 0.13873364 0.63873364 1
Ge Ge7 1 0.00000000 0.36126636 0.13873364 1
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1
Ru Ru9 1 0.00000000 0.50000000 0.50000000 1
| 0.090941
| null | null | -0.000031
| 3,635.643823
| 136.397873
|
[
2.9530323524999997,
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4.80569998541871,
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11.38042455541871,
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4.000958563346892,
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9.14849057665311
] |
[
3.93737647,
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5.21532581,
3.1934660298635387e-16,
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0,
13.14944914
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[
28,
28,
28,
28,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] |
alex<agm003295217>
|
NiSb2
|
Pnma
|
Ni-Sb
| 12
|
# generated using pymatgen
data_NiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93737647
_cell_length_b 5.21532581
_cell_length_c 13.14944914
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiSb2
_chemical_formula_sum 'Ni4 Sb8'
_cell_volume 270.02000830
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.75000000 0.43110768 0.36546778 1
Ni Ni1 1 0.75000000 0.06889232 0.86546778 1
Ni Ni2 1 0.25000000 0.93110768 0.13453222 1
Ni Ni3 1 0.25000000 0.56889232 0.63453222 1
Sb Sb4 1 0.25000000 0.80444163 0.94223494 1
Sb Sb5 1 0.25000000 0.69555837 0.44223494 1
Sb Sb6 1 0.25000000 0.34254267 0.80426815 1
Sb Sb7 1 0.75000000 0.30444163 0.55776506 1
Sb Sb8 1 0.75000000 0.19555837 0.05776506 1
Sb Sb9 1 0.75000000 0.65745733 0.19573185 1
Sb Sb10 1 0.25000000 0.15745733 0.30426815 1
Sb Sb11 1 0.75000000 0.84254267 0.69573185 1
| 0.055242
| null | null | 0
| 3,030.997633
| 72.847031
|
[
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] |
[
4.015809427295432,
0,
0.887102479435795,
1.676266580929448,
6.714961855335208,
1.9448383692130455,
0,
0,
9.53310162
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
22,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] |
mp-676324
|
Li11TiP5
|
Cm
|
Li-P-Ti
| 17
|
# generated using pymatgen
data_Li11TiP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11262400
_cell_length_b 7.18908747
_cell_length_c 9.53310162
_cell_angle_alpha 74.30440344
_cell_angle_beta 77.54326671
_cell_angle_gamma 73.37942956
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li11TiP5
_chemical_formula_sum 'Li11 Ti1 P5'
_cell_volume 257.06968628
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80174800 0.31979500 0.07670900 1
Li Li1 1 0.39553100 0.30587500 0.90306300 1
Li Li2 1 0.39250600 0.56465500 0.65033300 1
Li Li3 1 0.39892900 0.05106400 0.15107800 1
Li Li4 1 0.00904300 0.23714100 0.74477300 1
Li Li5 1 0.97975600 0.77949400 0.26099400 1
Li Li6 1 0.60626800 0.70639100 0.08107300 1
Li Li7 1 0.58372700 0.47348300 0.35906300 1
Li Li8 1 0.61650500 0.93636100 0.83062900 1
Li Li9 1 0.20313100 0.67205800 0.92168000 1
Li Li10 1 0.80581600 0.82350000 0.56486800 1
Ti Ti11 1 0.20338700 0.15154800 0.44167800 1
P P12 1 0.00504200 0.99260000 0.99731600 1
P P13 1 0.61242500 0.19477200 0.58037800 1
P P14 1 0.19199400 0.39951600 0.21649600 1
P P15 1 0.80844500 0.56573000 0.81738000 1
P P16 1 0.38574700 0.82601600 0.40249000 1
| 0.037599
| 0.2006
| null | 0.000015
| 4,253.487762
| 41.043762
|
[
1.9924451483748196,
4.9378617819802395,
10.039135046859021,
3.7062271516164444,
4.124251959394481,
2.3468421046445607,
3.158474737272406,
3.1887957401426297,
4.80542316598244,
4.011176532597277,
6.6232181120001785,
10.469182321220462,
1.2888139619022954,
5.18260470807284,
3.7062741006774127,
0.44960204454004904,
1.6103384970670775,
7.473068037163674,
2.023055070464933,
2.20301619164987,
9.901742723891605,
2.5638974279697875,
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5.8758857342197945,
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10.396802449362301,
2.923662167251471,
5.5600038924137145,
5.8593770625883685,
4.276796107352029,
4.2228387499375,
9.276951501561776,
1.4987736408499837,
2.908661262239596,
2.763872244361854,
2.778946022919313,
1.2489048050127576,
6.508933883665901
] |
[
4.029095570913339,
0,
0.8976506244011444,
1.6885379107649752,
6.812408436012304,
1.9121172808016236,
0,
0,
9.49110227
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
22,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] |
alex<agm003221127>
|
Li11TiP5
|
Cm
|
Li-P-Ti
| 17
|
# generated using pymatgen
data_Li11TiP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12787933
_cell_length_b 7.27435643
_cell_length_c 9.49110227
_cell_angle_alpha 74.76033134
_cell_angle_beta 77.44008153
_cell_angle_gamma 73.51716122
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li11TiP5
_chemical_formula_sum 'Li11 Ti1 P5'
_cell_volume 260.51030095
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19074661 0.72483349 0.89367329 1
Li Li1 1 0.66614984 0.60540292 0.06229739 1
Li Li2 1 0.58774806 0.46808640 0.35641747 1
Li Li3 1 0.58810512 0.97222857 0.85156119 1
Li Li4 1 0.00105300 0.76075954 0.23713446 1
Li Li5 1 0.01252394 0.23638314 0.73856897 1
Li Li6 1 0.36658620 0.32338287 0.94344473 1
Li Li7 1 0.41173960 0.53594250 0.64057830 1
Li Li8 1 0.41258710 0.02400795 0.15081785 1
Li Li9 1 0.79590787 0.23561432 0.17256993 1
Li Li10 1 0.19334989 0.18148263 0.43181759 1
Ti Ti11 1 0.79236108 0.86252693 0.55275092 1
P P12 1 0.98990596 0.02302375 0.99716433 1
P P13 1 0.38359673 0.81615833 0.41664821 1
P P14 1 0.80169714 0.61987457 0.77673114 1
P P15 1 0.19305244 0.42696519 0.18692993 1
P P16 1 0.61288937 0.18332794 0.59089331 1
| 0.025201
| null | null | -0.000242
| 4,253.487762
| 38.493191
|
[
1.8561374,
1.071641427542932,
4.051295891929244,
-2.8541150183987924e-16,
2.143282855085864,
2.4266330080707577,
0,
0,
0,
1.8561374,
1.071641427542932,
1.3861426266924821,
-2.8541150183987924e-16,
2.143282855085864,
5.09178627330752
] |
[
3.7122748000000003,
0,
1.0516018639079187e-15,
-1.8561374000000013,
3.2149242826287954,
2.2731127256876906e-16,
0,
0,
6.4779289
] |
[
3,
3,
22,
15,
15
] |
[
1,
1,
1
] |
alex<agm002218432>
|
Li2TiP2
|
P-3m1
|
Li-P-Ti
| 5
|
# generated using pymatgen
data_Li2TiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71227480
_cell_length_b 3.71227480
_cell_length_c 6.47792890
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiP2
_chemical_formula_sum 'Li2 Ti1 P2'
_cell_volume 77.31202415
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.37460013 1
Li Li1 1 0.66666667 0.33333333 0.62539987 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
P P3 1 0.33333333 0.66666667 0.78602071 1
P P4 1 0.66666667 0.33333333 0.21397929 1
| 0.085506
| null | null | -0.000014
| 3,644.596936
| 56.802612
|
[
0,
0,
0,
3.3702045734680035,
1.1792067974827205,
1.0836163113991946,
0.48378662806158956,
3.5376203924481615,
1.0836163124001796,
1.9269956007647966,
2.358413594965441,
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2.422719073052742,
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2.147536581186069,
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1.7517069808333914,
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4.143996828676916,
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] |
[
4.81341354617121,
0,
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4.716827189930882,
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0,
0,
6.465184001000986
] |
[
27,
29,
29,
32,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-6498
|
CoCu2GeS4
|
I-42m
|
Co-Cu-Ge-S
| 8
|
# generated using pymatgen
data_CoCu2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27134200
_cell_length_b 5.27134200
_cell_length_c 6.46518400
_cell_angle_alpha 114.05864324
_cell_angle_beta 114.05864324
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoCu2GeS4
_chemical_formula_sum 'Co1 Cu2 Ge1 S4'
_cell_volume 146.78579550
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.25000000 0.75000000 0.50000000 1
Cu Cu2 1 0.75000000 0.25000000 0.50000000 1
Ge Ge3 1 0.50000000 0.50000000 0.00000000 1
S S4 1 0.62862600 0.12144400 0.75007000 1
S S5 1 0.12144400 0.62862600 0.75007000 1
S S6 1 0.37137400 0.37137400 0.24993000 1
S S7 1 0.87855600 0.87855600 0.24993000 1
| 0.058737
| 0
| null | 0.020382
| 1,592.125906
| 78.751823
|
[
4.0075109986085415,
2.825725039894812,
3.4455438135979275,
1.011001986838764,
2.8257250398948117,
1.7090540786910373,
4.0208940322449855,
0.6743994625809635,
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4.97705061720866,
3.4493103837215022,
1.011001986838764,
2.8257250398948117,
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0,
0,
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1.5047315882124537,
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3.0384217503381232,
4.146718491577171,
-1.883738939804563,
0.12368854824278652,
4.146718491577172,
3.334464965290462
] |
[
5.9930180235395545,
0,
-3.434324740186221,
-3.971014049862026,
5.651450079789624,
-0.05487131243170422,
0,
0,
6.90730421
] |
[
27,
27,
29,
29,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm005061816>
|
CoCuGeS4
|
Imma
|
Co-Cu-Ge-S
| 14
|
# generated using pymatgen
data_CoCuGeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90730421
_cell_length_b 6.90730421
_cell_length_c 6.90730421
_cell_angle_alpha 90.45515987
_cell_angle_beta 119.66013332
_cell_angle_gamma 119.81505086
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoCuGeS4
_chemical_formula_sum 'Co2 Cu2 Ge2 S8'
_cell_volume 233.94515919
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.50000000 0.00000000 1
Co Co1 1 0.50000000 1.00000000 1.00000000 1
Cu Cu2 1 0.75000000 0.63066789 0.38066789 1
Cu Cu3 1 0.25000000 0.36933211 0.61933211 1
Ge Ge4 1 0.50000000 0.00000000 0.50000000 1
Ge Ge5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.03114071 0.75437441 0.78551513 1
S S7 1 0.53114071 0.24562559 0.77676630 1
S S8 1 0.46885929 0.75437441 0.22323370 1
S S9 1 0.96885929 0.24562559 0.21448487 1
S S10 1 0.49317741 0.22692157 0.23374416 1
S S11 1 0.00682259 0.74056675 0.23374416 1
S S12 1 0.99317741 0.25943325 0.76625584 1
S S13 1 0.50682259 0.77307843 0.76625584 1
| 0.014769
| null | null | 0
| 1,610.229212
| 75.115707
|
[
0.23426365187364342,
8.071663048863982,
5.931856882264145,
2.5602974068736435,
5.190758758727502,
1.8493702432325427,
4.417803858126356,
0.7699514895303405,
2.455302704733647,
2.091770103126356,
3.650855779666821,
6.537789343765249,
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0.22685248719281698,
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1.8333775622971715,
3.286001786671294,
2.915494717075645,
2.58742970689999,
5.707090261827601
] |
[
4.65206751,
0,
2.848569792769449e-16,
-5.413927471869655e-16,
8.841614538394323,
-1.2118649230022083,
0,
0,
9.59902451
] |
[
15,
15,
15,
15,
1,
1,
1,
1,
16,
16,
16,
16,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-642795
|
PHSF2
|
P2_1/c
|
F-H-P-S
| 20
|
# generated using pymatgen
data_PHSF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65206751
_cell_length_b 8.92427948
_cell_length_c 9.59902451
_cell_angle_alpha 97.80454408
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PHSF2
_chemical_formula_sum 'P4 H4 S4 F8'
_cell_volume 394.82503826
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.05035689 0.91291732 0.73321923 1
P P1 1 0.55035689 0.58708268 0.26678077 1
P P2 1 0.94964311 0.08708268 0.26678077 1
P P3 1 0.44964311 0.41291732 0.73321923 1
H H4 1 0.84187651 0.02565736 0.76875048 1
H H5 1 0.34187651 0.47434264 0.23124952 1
H H6 1 0.15812349 0.97434264 0.23124952 1
H H7 1 0.65812349 0.52565736 0.76875048 1
S S8 1 0.26382485 0.83742590 0.87673537 1
S S9 1 0.76382485 0.66257410 0.12326463 1
S S10 1 0.73617515 0.16257410 0.12326463 1
S S11 1 0.23617515 0.33742590 0.87673537 1
F F12 1 0.23127795 0.98378183 0.61900139 1
F F13 1 0.73127795 0.51621817 0.38099861 1
F F14 1 0.76872205 0.01621817 0.38099861 1
F F15 1 0.26872205 0.48378183 0.61900139 1
F F16 1 0.87329054 0.79264222 0.63149470 1
F F17 1 0.37329054 0.70735778 0.36850530 1
F F18 1 0.12670946 0.20735778 0.36850530 1
F F19 1 0.62670946 0.29264222 0.63149470 1
| 0.005263
| 4.5687
| null | null | 2,444.944881
| 5.068665
|
[
0,
0,
4.321216653068425,
0,
0,
8.664999868068424,
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2.9525553451737494,
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6.528648747330899,
1.480722026528573,
2.9289849334626834,
6.5286487473309,
1.0762659084714241,
1.4998480842979411,
2.1848655323308988
] |
[
5.11397587,
0,
1.4486714606559083e-15,
-2.5569879350000018,
4.428833017760625,
3.1314070900561506e-16,
0,
0,
8.68756643
] |
[
19,
19,
3,
3,
4,
4,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-6253
|
KLiBeF4
|
P6_3
|
Be-F-K-Li
| 14
|
# generated using pymatgen
data_KLiBeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11397587
_cell_length_b 5.11397587
_cell_length_c 8.68756643
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLiBeF4
_chemical_formula_sum 'K2 Li2 Be2 F8'
_cell_volume 196.76421624
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50259757 1
K K1 1 0.00000000 0.00000000 0.00259757 1
Li Li2 1 0.66666667 0.33333333 0.69668404 1
Li Li3 1 0.33333333 0.66666667 0.19668404 1
Be Be4 1 0.33333333 0.66666667 0.80449847 1
Be Be5 1 0.66666667 0.33333333 0.30449847 1
F F6 1 0.33865537 0.37978349 0.74850661 1
F F7 1 0.95887188 0.33865537 0.24850661 1
F F8 1 0.33333333 0.66666667 0.98469910 1
F F9 1 0.66666667 0.33333333 0.48469910 1
F F10 1 0.04112812 0.66134463 0.74850661 1
F F11 1 0.66134463 0.62021651 0.24850661 1
F F12 1 0.37978349 0.04112812 0.24850661 1
F F13 1 0.62021651 0.95887188 0.74850661 1
| 0
| 6.8618
| null | null | 3,515.576893
| 17.517593
|
[
3.254360073089549,
4.13615091,
0.02768098557895237,
1.2148509207516962,
1.37871697,
5.940722041134949,
1.5609005872415256,
4.13615091,
3.058109766282572,
2.9083104065997207,
1.37871697,
2.9102932604313296,
3.879371588227448,
4.13615091,
3.985751525783793,
0.5898394056137973,
1.37871697,
1.9826515009301093,
1.547311414909432,
2.6298143823889197,
1.7691640261916217,
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4.325161306848482,
4.13615091,
2.509865142193335,
0.1440496869927636,
1.37871697,
3.4585378845205668
] |
[
4.469210993841246,
0,
-1.2081989932860984,
-3.3768826484812745e-16,
5.51486788,
3.3768826484812745e-16,
0,
0,
7.17660202
] |
[
19,
19,
3,
3,
4,
4,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm005052173>
|
KLiBeF4
|
P2_1/m
|
Be-F-K-Li
| 14
|
# generated using pymatgen
data_KLiBeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62964272
_cell_length_b 5.51486788
_cell_length_c 7.17660202
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.12764081
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLiBeF4
_chemical_formula_sum 'K2 Li2 Be2 F8'
_cell_volume 176.88248636
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72817329 0.75000000 0.12644692 1
K K1 1 0.27182671 0.25000000 0.87355308 1
Li Li2 1 0.34925641 0.75000000 0.48492044 1
Li Li3 1 0.65074359 0.25000000 0.51507956 1
Be Be4 1 0.86802158 0.75000000 0.70151505 1
Be Be5 1 0.13197842 0.25000000 0.29848495 1
F F6 1 0.34621579 0.47685900 0.30480464 1
F F7 1 0.65378421 0.97685900 0.69519536 1
F F8 1 0.65378421 0.52314100 0.69519536 1
F F9 1 0.34621579 0.02314100 0.30480464 1
F F10 1 0.12994056 0.75000000 0.88551188 1
F F11 1 0.87005944 0.25000000 0.11448812 1
F F12 1 0.96776843 0.75000000 0.51265515 1
F F13 1 0.03223157 0.25000000 0.48734485 1
| 0.046711
| null | null | -0
| 3,515.576893
| 26.332159
|
[
-0.28078168141154375,
5.333258406032162,
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4.389000076268617,
0.8711277719820061,
4.259774682530947,
1.1825890347453323,
2.6763093173529495,
0.9387708349163622,
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4.358110873494936,
2.760587794748696,
2.925629360111741,
3.5280768606612183,
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1.1333322669089896,
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1.4169957954102945,
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3.34625930911809,
2.4362792250835814,
2.691222599446779,
1.827328784315845,
1.827486780140586
] |
[
6.253637241695777,
0,
-1.7435293112681731,
-2.145418846838703,
6.204386178014168,
-1.047265791697489,
0,
0,
6.64785646
] |
[
19,
19,
3,
3,
3,
3,
4,
4,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm004977243>
|
KLi2BeF6
|
C2/c
|
Be-F-K-Li
| 20
|
# generated using pymatgen
data_KLi2BeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49213934
_cell_length_b 6.64785646
_cell_length_c 6.64785646
_cell_angle_alpha 99.06381034
_cell_angle_beta 105.57859981
_cell_angle_gamma 105.57859981
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLi2BeF6
_chemical_formula_sum 'K2 Li4 Be2 F12'
_cell_volume 257.93670066
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85959485 0.14040515 1
K K1 1 0.75000000 0.14040515 0.85959485 1
Li Li2 1 0.33708892 0.43135763 0.29757582 1
Li Li3 1 0.16291108 0.70242418 0.56864237 1
Li Li4 1 0.66291108 0.56864237 0.70242418 1
Li Li5 1 0.83708892 0.29757582 0.43135763 1
Be Be6 1 0.25000000 0.18954456 0.81045544 1
Be Be7 1 0.75000000 0.81045544 0.18954456 1
F F8 1 0.20001574 0.22363579 0.02655549 1
F F9 1 0.29998426 0.97344451 0.77636421 1
F F10 1 0.79998426 0.77636421 0.97344451 1
F F11 1 0.70001574 0.02655549 0.22363579 1
F F12 1 0.53608906 0.62356340 0.18266630 1
F F13 1 0.96391094 0.81733370 0.37643660 1
F F14 1 0.46391094 0.37643660 0.81733370 1
F F15 1 0.03608906 0.18266630 0.62356340 1
F F16 1 0.03138609 0.46066231 0.29452209 1
F F17 1 0.46861391 0.70547791 0.53933769 1
F F18 1 0.96861391 0.53933769 0.70547791 1
F F19 1 0.53138609 0.29452209 0.46066231 1
| 0.087009
| null | null | 0.007736
| 3,107.384371
| 38.092392
|
[
1.9584195497883305,
2.2106127632629406,
4.3539360075,
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3.067126011288193,
1.4513120025000001,
0,
0,
0,
0,
0,
2.902624005,
1.915070035145384e-8,
4.5272934565579535,
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1.4513120025000001,
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1.5932837865214073,
3.238901065273984,
1.9584195496472079,
3.684454988029726,
2.5663469447260163
] |
[
3.9168391,
0,
2.3983722332951e-16,
-1.9584195505053512,
5.277738774551134,
3.44700188898925e-16,
0,
0,
5.80524801
] |
[
58,
58,
27,
27,
32,
32,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm005007507>
|
CeCoGeH2
|
Cmcm
|
Ce-Co-Ge-H
| 10
|
# generated using pymatgen
data_CeCoGeH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91683910
_cell_length_b 5.62938129
_cell_length_c 5.80524801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.35846528
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCoGeH2
_chemical_formula_sum 'Ce2 Co2 Ge2 H4'
_cell_volume 120.00639816
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70942802 0.41885604 0.75000000 1
Ce Ce1 1 0.29057198 0.58114396 0.25000000 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.00000000 0.00000000 0.50000000 1
Ge Ge4 1 0.42890466 0.85780931 0.75000000 1
Ge Ge5 1 0.57109534 0.14219069 0.25000000 1
H H6 1 0.15094379 0.30188758 0.94207361 1
H H7 1 0.84905621 0.69811242 0.05792639 1
H H8 1 0.15094379 0.30188758 0.55792639 1
H H9 1 0.84905621 0.69811242 0.44207361 1
| 0.009614
| null | null | -0.007291
| 2,692.397195
| 74.09819
|
[
2.8638119629110643,
0.8788064281797899,
2.4322364467438553,
0.5121474027965952,
4.36710226860401,
1.6440430669372113,
2.8792770558365053,
3.5950480889584653,
2.54037011074701,
0.4966823098711545,
1.6508606078253343,
1.5359094029340574,
1.505426544469005,
1.0461050139060961,
4.6890844951715795,
1.8705328212386552,
4.199803682877703,
-0.612804981490512
] |
[
3.777547463036952,
0,
-1.2020438323400233,
-0.4015880973292921,
5.2459086967838,
-1.14306217397891,
0,
0,
6.42138552
] |
[
28,
28,
51,
51,
51,
51
] |
[
1,
1,
1
] |
alex<agm002227310>
|
NiSb2
|
C2/m
|
Ni-Sb
| 6
|
# generated using pymatgen
data_NiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96418645
_cell_length_b 5.38399686
_cell_length_c 6.42138552
_cell_angle_alpha 102.25760396
_cell_angle_beta 107.65145899
_cell_angle_gamma 90.38390618
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiSb2
_chemical_formula_sum 'Ni2 Sb4'
_cell_volume 127.25047201
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.77592325 0.16752225 0.55383975 1
Ni Ni1 1 0.22407675 0.83247775 0.44616025 1
Sb Sb2 1 0.83506229 0.68530512 0.67391966 1
Sb Sb3 1 0.16493771 0.31469488 0.32608034 1
Sb Sb4 1 0.41971905 0.19941350 0.84429555 1
Sb Sb5 1 0.58028095 0.80058650 0.15570445 1
| 0.097104
| null | null | 0
| 3,030.997633
| 76.087173
|
[
0,
0,
2.66352353,
1.977258575,
0,
1.2107216924802033e-16,
-1.2107216924802033e-16,
1.977258575,
1.2107216924802033e-16,
1.9772585749999998,
1.977258575,
3.9396558481504202,
1.9772585749999998,
1.977258575,
1.3873912118495801,
0,
0,
0
] |
[
3.95451715,
0,
2.4214433849604066e-16,
-2.4214433849604066e-16,
3.95451715,
2.4214433849604066e-16,
0,
0,
5.32704706
] |
[
58,
27,
27,
32,
32,
1
] |
[
1,
1,
1
] |
alex<agm004747292>
|
CeCo2Ge2H
|
P4/mmm
|
Ce-Co-Ge-H
| 6
|
# generated using pymatgen
data_CeCo2Ge2H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95451715
_cell_length_b 3.95451715
_cell_length_c 5.32704706
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCo2Ge2H
_chemical_formula_sum 'Ce1 Co2 Ge2 H1'
_cell_volume 83.30545881
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.50000000 1
Co Co1 1 0.50000000 0.00000000 0.00000000 1
Co Co2 1 0.00000000 0.50000000 0.00000000 1
Ge Ge3 1 0.50000000 0.50000000 0.73955717 1
Ge Ge4 1 0.50000000 0.50000000 0.26044283 1
H H5 1 0.00000000 0.00000000 0.00000000 1
| 0.051839
| null | null | 0.012522
| 2,550.773091
| 124.818886
|
[
3.0780037178353927,
1.9990996015970095,
0.8436681816564519,
6.156007435722345,
3.676120677886079,
1.687336363348323,
0.2708520151763819,
0.04011578589678278,
6.599947821780175,
5.885155421121602,
0.04011578589678278,
2.7622726919635907,
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3.6612478565392377,
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4.338369290061,
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0.2768224149215946,
2.1911002631256653,
4.519429781319562,
0.2768224149215946,
7.171120250566038
] |
[
6.156007436310827,
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3.0780037172600103,
5.59338899843597,
0.8436681812611854,
0,
0,
7.67488415
] |
[
23,
47,
15,
15,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
mp-6543
|
VAg(PSe3)2
|
C2
|
Ag-P-Se-V
| 10
|
# generated using pymatgen
data_VAg(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38306600
_cell_length_b 6.43986672
_cell_length_c 7.67488415
_cell_angle_alpha 82.47220810
_cell_angle_beta 74.67191926
_cell_angle_gamma 60.29134249
_symmetry_Int_Tables_number 1
_chemical_formula_structural VAg(PSe3)2
_chemical_formula_sum 'V1 Ag1 P2 Se6'
_cell_volume 264.26885818
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32129800 0.35740400 0.00000000 1
Ag Ag1 1 0.67138700 0.65722600 0.00000000 1
P P2 1 0.04041200 0.00717200 0.85026800 1
P P3 1 0.95241600 0.00717200 0.14973200 1
Se Se4 1 0.96797900 0.65456700 0.23593900 1
Se Se5 1 0.37745400 0.65456700 0.76406100 1
Se Se6 1 0.11683900 0.31485600 0.76769200 1
Se Se7 1 0.56830500 0.31485600 0.23230800 1
Se Se8 1 0.24110500 0.04949100 0.22704200 1
Se Se9 1 0.70940400 0.04949100 0.77295800 1
| 0.011524
| 0
| 12.590554
| 0.007576
| 2,217.789421
| 12.857298
|
[
3.222988760011943,
0.9684619963295595,
1.6087865831934263,
1.6316490263804568,
3.354308708152914,
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0.4985701747695316,
2.2976243371296987,
2.8958797699526,
4.357321248348896,
5.38876654831452,
3.658337624602161,
4.015642344299187,
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0.2236157509638636,
3.854090178880893,
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0.02166963246641744,
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3.7542843397160457,
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3.9499725939303802,
3.159441057146755,
0.8406866457741798,
1.219635351634454,
4.523801525796054,
2.082982161953754,
2.7730254370207708,
2.1395349076592316,
3.744839866711541
] |
[
5.524598565901168,
0,
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5.402214388636441,
-0.9708979730685322,
0,
0,
5.60926307
] |
[
11,
11,
11,
23,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-643263
|
Na3VH6O7
|
R3
|
H-Na-O-V
| 17
|
# generated using pymatgen
data_Na3VH6O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60926307
_cell_length_b 5.60926307
_cell_length_c 5.60926307
_cell_angle_alpha 99.96742984
_cell_angle_beta 99.96742984
_cell_angle_gamma 99.96742984
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3VH6O7
_chemical_formula_sum 'Na3 V1 H6 O7'
_cell_volume 167.40882586
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82072870 0.37908634 0.57468842 1
Na Na1 1 0.37908634 0.57468842 0.82072870 1
Na Na2 1 0.57468842 0.82072870 0.37908634 1
V V3 1 0.00248932 0.00248932 0.00248932 1
H H4 1 0.24835596 0.11580071 0.48785202 1
H H5 1 0.11580071 0.48785202 0.24835596 1
H H6 1 0.48785202 0.24835596 0.11580071 1
H H7 1 0.38668081 0.08065560 0.74485666 1
H H8 1 0.08065560 0.74485666 0.38668081 1
H H9 1 0.74485666 0.38668081 0.08065560 1
O O10 1 0.78253016 0.78253016 0.78253016 1
O O11 1 0.95860665 0.99598875 0.30504714 1
O O12 1 0.99598875 0.30504714 0.95860665 1
O O13 1 0.30504714 0.95860665 0.99598875 1
O O14 1 0.41515815 0.16260237 0.60395224 1
O O15 1 0.16260237 0.60395224 0.41515815 1
O O16 1 0.60395224 0.41515815 0.16260237 1
| 0.01065
| 4.0072
| null | null | 1,137.025186
| 42.510624
|
[
2.729764670371754,
3.716949935706,
5.295687350227251,
0.04424799587852744,
4.55174532709,
3.5609015365443097,
0.061972805031845955,
1.8544440642939999,
1.764617539483888,
2.7120398612184355,
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0.04689033728767218,
5.329149016700616,
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5.517197748664795,
3.675491551051021,
1.600951208688,
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] |
[
5.335583730679816,
0,
0.017058611486725418,
-3.411494914444384e-16,
5.571394,
3.411494914444384e-16,
0,
0,
7.04508101
] |
[
11,
11,
11,
11,
12,
12,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6406
|
Na2MgSiO4
|
Pc
|
Mg-Na-O-Si
| 16
|
# generated using pymatgen
data_Na2MgSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33561100
_cell_length_b 5.57139400
_cell_length_c 7.04508101
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.81681796
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2MgSiO4
_chemical_formula_sum 'Na4 Mg2 Si2 O8'
_cell_volume 209.42658109
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51161500 0.66714900 0.75044700 1
Na Na1 1 0.00829300 0.81698500 0.50542500 1
Na Na2 1 0.01161500 0.33285100 0.25044700 1
Na Na3 1 0.50829300 0.18301500 0.00542500 1
Mg Mg4 1 0.99879400 0.81407000 0.99964700 1
Mg Mg5 1 0.49879400 0.18593000 0.49964700 1
Si Si6 1 0.49491100 0.68740700 0.25237600 1
Si Si7 1 0.99491100 0.31259300 0.75237600 1
O O8 1 0.13821900 0.21029900 0.56013500 1
O O9 1 0.63821900 0.78970100 0.06013500 1
O O10 1 0.07454800 0.15490000 0.94308400 1
O O11 1 0.57454800 0.84510000 0.44308400 1
O O12 1 0.18886400 0.71264800 0.22237500 1
O O13 1 0.56882600 0.40067900 0.28296100 1
O O14 1 0.06882600 0.59932100 0.78296100 1
O O15 1 0.68886400 0.28735200 0.72237500 1
| 0
| 3.9456
| null | -0.000011
| 586.48737
| 60.64576
|
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3.4346516562355496,
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] |
[
6.8693033124711,
0,
-2.4286654777434618,
-3.4346516562355505,
5.948991173581768,
-2.4286654761282693,
0,
0,
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[
56,
56,
56,
56,
11,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6273
|
Ba4Na(SbO4)3
|
Im-3m
|
Ba-Na-O-Sb
| 20
|
# generated using pymatgen
data_Ba4Na(SbO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28599643
_cell_length_b 7.28599643
_cell_length_c 7.28599643
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Na(SbO4)3
_chemical_formula_sum 'Ba4 Na1 Sb3 O12'
_cell_volume 297.74533893
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.00000000 0.00000000 0.50000000 1
Ba Ba1 1 0.00000000 0.50000000 0.00000000 1
Ba Ba2 1 0.50000000 0.50000000 0.50000000 1
Ba Ba3 1 0.50000000 0.00000000 0.00000000 1
Na Na4 1 0.00000000 0.00000000 0.00000000 1
Sb Sb5 1 0.50000000 0.50000000 0.00000000 1
Sb Sb6 1 0.00000000 0.50000000 0.50000000 1
Sb Sb7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.00000000 0.27216100 0.27216100 1
O O9 1 0.27216100 0.00000000 0.27216100 1
O O10 1 0.72783900 0.00000000 0.72783900 1
O O11 1 0.72783900 0.72783900 0.00000000 1
O O12 1 0.27216100 0.27216100 0.00000000 1
O O13 1 0.00000000 0.72783900 0.72783900 1
O O14 1 0.50000000 0.25000000 0.75000000 1
O O15 1 0.25000000 0.50000000 0.75000000 1
O O16 1 0.50000000 0.75000000 0.25000000 1
O O17 1 0.75000000 0.25000000 0.50000000 1
O O18 1 0.25000000 0.75000000 0.50000000 1
O O19 1 0.75000000 0.50000000 0.25000000 1
| 0
| 1.5158
| null | -0.000064
| 2,313.137183
| 112.761536
|
[
2.9713052450000004,
1.7154838830452968,
4.82764406576097,
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0,
0,
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2.588890784239032,
0,
0,
3.708267425,
2.9713052450000004,
1.7154838830452968,
1.2121420653419837,
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2.5732258245679454,
7.416534850000001,
4.440892098500626e-16,
5.146451649135891,
7.416534850000001
] |
[
5.94261049,
0,
1.6834045442332959e-15,
-2.9713052449999995,
5.146451649135891,
3.638799457578992e-16,
0,
0,
7.41653485
] |
[
56,
56,
56,
11,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004673424>
|
Ba3NaSb2O9
|
P-3m1
|
Ba-Na-O-Sb
| 15
|
# generated using pymatgen
data_Ba3NaSb2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94261049
_cell_length_b 5.94261049
_cell_length_c 7.41653485
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3NaSb2O9
_chemical_formula_sum 'Ba3 Na1 Sb2 O9'
_cell_volume 226.82253707
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34907013 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Ba Ba2 1 0.66666667 0.33333333 0.65092987 1
Na Na3 1 0.00000000 0.00000000 0.50000000 1
Sb Sb4 1 0.33333333 0.66666667 0.83656221 1
Sb Sb5 1 0.66666667 0.33333333 0.16343779 1
O O6 1 0.82433586 0.17566414 0.31098888 1
O O7 1 0.35132827 0.17566414 0.31098888 1
O O8 1 0.82433586 0.64867173 0.31098888 1
O O9 1 0.17566414 0.35132827 0.68901112 1
O O10 1 0.64867173 0.82433586 0.68901112 1
O O11 1 0.17566414 0.82433586 0.68901112 1
O O12 1 0.00000000 0.50000000 0.00000000 1
O O13 1 0.50000000 0.00000000 0.00000000 1
O O14 1 0.50000000 0.50000000 0.00000000 1
| 0.035405
| null | null | 0.004412
| 2,260.242618
| 108.720306
|
[
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2.73589801,
1.6752543703700567e-16,
0,
0,
2.73589801,
2.4646029,
0,
1.509134026327142e-16,
2.4646029,
2.73589801,
2.7358980100000005,
0,
0,
0
] |
[
4.9292058,
0,
3.018268052654284e-16,
-3.3505087407401134e-16,
5.47179602,
3.3505087407401134e-16,
0,
0,
5.47179602
] |
[
56,
56,
11,
51,
8
] |
[
1,
1,
1
] |
alex<agm001618818>
|
Ba2NaSbO
|
P4/mmm
|
Ba-Na-O-Sb
| 5
|
# generated using pymatgen
data_Ba2NaSbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92920580
_cell_length_b 5.47179602
_cell_length_c 5.47179602
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NaSbO
_chemical_formula_sum 'Ba2 Na1 Sb1 O1'
_cell_volume 147.58314102
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.00000000 0.00000000 0.50000000 1
Na Na2 1 0.50000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.00000000 0.00000000 0.00000000 1
| 0.060189
| null | null | 0.000003
| 2,446.428643
| 33.187325
|
[
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2.863782563241002,
4.922599938692613,
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[
6.188707037284348,
0,
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5.976861532914096,
-3.1520121184791825,
0,
0,
7.651505351417474
] |
[
56,
56,
57,
57,
57,
57,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6793
|
BaLa2ZnO5
|
I4/mcm
|
Ba-La-O-Zn
| 18
|
# generated using pymatgen
data_BaLa2ZnO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94516200
_cell_length_b 6.94516200
_cell_length_c 7.65150535
_cell_angle_alpha 116.99050588
_cell_angle_beta 116.99050588
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLa2ZnO5
_chemical_formula_sum 'Ba2 La4 Zn2 O10'
_cell_volume 283.02187610
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.50000000 1
Ba Ba1 1 0.25000000 0.25000000 0.50000000 1
La La2 1 0.82360950 0.32360950 0.00000000 1
La La3 1 0.67639050 0.82360950 0.00000000 1
La La4 1 0.32360950 0.17639050 0.00000000 1
La La5 1 0.17639050 0.67639050 0.00000000 1
Zn Zn6 1 0.75000000 0.25000000 0.50000000 1
Zn Zn7 1 0.25000000 0.75000000 0.50000000 1
O O8 1 0.77855600 0.27855600 0.26555800 1
O O9 1 0.51299800 0.01299800 0.73444200 1
O O10 1 0.22144400 0.72144400 0.73444200 1
O O11 1 0.01299800 0.22144400 0.73444200 1
O O12 1 0.72144400 0.51299800 0.73444200 1
O O13 1 0.98700200 0.77855600 0.26555800 1
O O14 1 0.27855600 0.48700200 0.26555800 1
O O15 1 0.48700200 0.98700200 0.26555800 1
O O16 1 0.00000000 0.00000000 0.00000000 1
O O17 1 0.50000000 0.50000000 0.00000000 1
| 0.01364
| 3.1916
| null | -0.000003
| 2,392.928579
| 94.311478
|
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3.0827339569706154,
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0.05910898838530042,
2.741698816461019,
2.833815118787246,
2.886726450140893,
-1.741985075381567,
4.565370110977759,
-0.059108988595468454,
4.271921585135744,
1.7315549921905136,
-1.6226562834323095
] |
[
6.377230220648073,
0,
-2.254691367666327,
-3.1886151103240374,
5.522843375638745,
-2.2546913661668366,
0,
0,
6.7640741
] |
[
29,
29,
29,
50,
50,
50,
50,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-645435
|
Cu3Sn4PbO12
|
Im-3
|
Cu-O-Pb-Sn
| 20
|
# generated using pymatgen
data_Cu3Sn4PbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76407410
_cell_length_b 6.76407410
_cell_length_c 6.76407410
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3Sn4PbO12
_chemical_formula_sum 'Cu3 Sn4 Pb1 O12'
_cell_volume 238.23369039
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.50000000 1.00000000 1
Cu Cu1 1 0.00000000 0.50000000 0.50000000 1
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1
Sn Sn3 1 0.50000000 0.00000000 0.00000000 1
Sn Sn4 1 1.00000000 0.50000000 0.00000000 1
Sn Sn5 1 0.50000000 0.50000000 0.50000000 1
Sn Sn6 1 1.00000000 1.00000000 0.50000000 1
Pb Pb7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.85984000 0.17336600 0.68647400 1
O O9 1 0.48689200 0.17336600 0.31352600 1
O O10 1 0.17336600 0.31352600 0.48689200 1
O O11 1 0.82663400 0.31352600 0.14016000 1
O O12 1 0.68647400 0.51310800 0.82663400 1
O O13 1 0.82663400 0.68647400 0.51310800 1
O O14 1 0.51310800 0.82663400 0.68647400 1
O O15 1 0.31352600 0.14016000 0.82663400 1
O O16 1 0.68647400 0.85984000 0.17336600 1
O O17 1 0.14016000 0.82663400 0.31352600 1
O O18 1 0.17336600 0.68647400 0.85984000 1
O O19 1 0.31352600 0.48689200 0.17336600 1
| 0.067975
| 0.5397
| null | 0.012355
| 1,422.653275
| 150.636047
|
[
5.014654368641237,
0.011645586374315514,
4.360071516883822,
7.6134572174339175,
4.516064147153743,
8.761302790369967,
5.015472239259667,
3.0112142107016537,
2.7146498337081506,
2.4166694958146975,
1.5164955228264045,
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1.5095404626276347,
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3.0181692709004238,
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6.677286724960716,
3.1309517438991232,
2.707044934658106,
2.276055451509546
] |
[
5.197605589455847,
0,
0.010477556879386904,
2.598802796827426,
4.5277097335280585,
0.005238778381068627,
0,
0,
8.79198499
] |
[
19,
19,
3,
3,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6318
|
KLiSO4
|
Cc
|
K-Li-O-S
| 14
|
# generated using pymatgen
data_KLiSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19761615
_cell_length_b 5.22053243
_cell_length_c 8.79198499
_cell_angle_alpha 89.94250396
_cell_angle_beta 89.88450086
_cell_angle_gamma 60.14510231
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLiSO4
_chemical_formula_sum 'K2 Li2 S2 O8'
_cell_volume 206.90397549
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.96351483 0.00257207 0.49476458 1
K K1 1 0.96608691 0.99742793 0.99476458 1
Li Li2 1 0.63242650 0.66506344 0.30761420 1
Li Li3 1 0.29748995 0.33493656 0.80761420 1
S S4 1 0.29861280 0.33340045 0.19783681 1
S S5 1 0.63201326 0.66659955 0.69783681 1
O O6 1 0.02045834 0.33949994 0.24634043 1
O O7 1 0.35995828 0.66050006 0.74634043 1
O O8 1 0.56202546 0.05831874 0.25398568 1
O O9 1 0.62034420 0.94168126 0.75398568 1
O O10 1 0.64709114 0.66212125 0.52829773 1
O O11 1 0.30921238 0.33787875 0.02829773 1
O O12 1 0.90132545 0.40211606 0.75816058 1
O O13 1 0.30344151 0.59788394 0.25816058 1
| 0.000048
| 5.6979
| null | 0.000096
| 2,637.007387
| 32.324039
|
[
0,
0,
0,
1.9516545249999995,
1.126788265373901,
3.8668005748572383,
-8.105852674263522e-16,
2.2535765307478024,
1.2058480051427634
] |
[
3.9033090500000003,
0,
1.1057174626158192e-15,
-1.9516545250000013,
3.380364796121703,
2.390087467082698e-16,
0,
0,
5.07264858
] |
[
28,
51,
51
] |
[
1,
1,
1
] |
alex<agm003161088>
|
NiSb2
|
P-3m1
|
Ni-Sb
| 3
|
# generated using pymatgen
data_NiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90330905
_cell_length_b 3.90330905
_cell_length_c 5.07264858
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiSb2
_chemical_formula_sum 'Ni1 Sb2'
_cell_volume 66.93161192
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1
Sb Sb1 1 0.33333333 0.66666667 0.23771566 1
Sb Sb2 1 0.66666667 0.33333333 0.76228434 1
| 0.078894
| null | null | -0.000031
| 3,030.997633
| 74.436119
|
[
0,
0,
1.5855198003959725,
0,
0,
5.984988575395973,
2.60567099,
1.5043848474960984,
4.338631160991791,
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3.0087696949921963,
8.73809993599179,
2.60567099,
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2.709835999575882,
8.254715255499331,
1.1952377509536556,
1.536424574048737,
8.25471525549933
] |
[
5.21134198,
0,
1.4762530348317921e-15,
-2.605670990000002,
4.513154542488295,
3.1910266375346153e-16,
0,
0,
8.79893755
] |
[
19,
19,
3,
3,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6800
|
KLiSO4
|
P31c
|
K-Li-O-S
| 14
|
# generated using pymatgen
data_KLiSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21134198
_cell_length_b 5.21134198
_cell_length_c 8.79893755
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLiSO4
_chemical_formula_sum 'K2 Li2 S2 O8'
_cell_volume 206.94741911
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81980554 1
K K1 1 0.00000000 0.00000000 0.31980554 1
Li Li2 1 0.33333333 0.66666667 0.50691420 1
Li Li3 1 0.66666667 0.33333333 0.00691420 1
S S4 1 0.33333333 0.66666667 0.11682037 1
S S5 1 0.66666667 0.33333333 0.61682037 1
O O6 1 0.65956748 0.05913690 0.56185091 1
O O7 1 0.34043252 0.39956942 0.06185091 1
O O8 1 0.39956942 0.34043252 0.56185091 1
O O9 1 0.94086310 0.60043058 0.56185091 1
O O10 1 0.33333333 0.66666667 0.28640615 1
O O11 1 0.66666667 0.33333333 0.78640615 1
O O12 1 0.05913690 0.65956748 0.06185091 1
O O13 1 0.60043058 0.94086310 0.06185091 1
| 0
| 5.3423
| null | null | 2,637.007387
| 32.843475
|
[
1.9161812633926687,
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3.1474039350000003,
1.9161812633926687,
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4.75406126823446,
1.5737019675000004,
4.7901791882268006,
0.7567659107945787,
4.7211059025,
4.842177192848936,
0.7206052405525849,
1.5737019675000004,
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4.790221938476454,
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3.4409086506453552,
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1.5737019675000001,
2.8579605205213876,
4.7314945411528795,
1.5737019675
] |
[
5.87838682,
0,
3.5994738016314944e-16,
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5.510827179029039,
3.5994738016314944e-16,
0,
0,
6.29480787
] |
[
19,
19,
3,
3,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm005049659>
|
KLiSO4
|
Cmcm
|
K-Li-O-S
| 14
|
# generated using pymatgen
data_KLiSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87838682
_cell_length_b 5.87838682
_cell_length_c 6.29480787
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.36862885
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLiSO4
_chemical_formula_sum 'K2 Li2 S2 O8'
_cell_volume 203.91887761
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
K K1 1 0.50000000 0.50000000 1.00000000 1
Li Li2 1 0.86267653 0.13732347 0.75000000 1
Li Li3 1 0.13732347 0.86267653 0.25000000 1
S S4 1 0.13076172 0.86923828 0.75000000 1
S S5 1 0.86923828 0.13076172 0.25000000 1
O O6 1 0.78501796 0.85858155 0.25000000 1
O O7 1 0.14141845 0.21498204 0.25000000 1
O O8 1 0.78108580 0.21891420 0.05546193 1
O O9 1 0.78108580 0.21891420 0.44453807 1
O O10 1 0.21891420 0.78108580 0.94453807 1
O O11 1 0.21891420 0.78108580 0.55546193 1
O O12 1 0.21498204 0.14141845 0.75000000 1
O O13 1 0.85858155 0.78501796 0.75000000 1
| 0.080257
| null | null | 0
| 2,637.007387
| 35.864517
|
[
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[
6.376239855842156,
0,
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6.126820071252681,
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0,
0,
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[
55,
55,
22,
22,
30,
30,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-676448
|
CsTiZnOF5
|
Imma
|
Cs-F-O-Ti-Zn
| 18
|
# generated using pymatgen
data_CsTiZnOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30136800
_cell_length_b 7.45381000
_cell_length_c 7.49328861
_cell_angle_alpha 119.82587097
_cell_angle_beta 119.15630665
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTiZnOF5
_chemical_formula_sum 'Cs2 Ti2 Zn2 O2 F10'
_cell_volume 292.73336960
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.37620600 0.62620600 0.75241200 1
Cs Cs1 1 0.62379400 0.37379400 0.24758800 1
Ti Ti2 1 0.50000000 1.00000000 0.50000000 1
Ti Ti3 1 1.00000000 1.00000000 0.50000000 1
Zn Zn4 1 1.00000000 0.50000000 1.00000000 1
Zn Zn5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.28978700 0.03978700 0.57957400 1
O O7 1 0.71021300 0.96021300 0.42042600 1
F F8 1 0.08358600 0.31274600 0.74950300 1
F F9 1 0.07078400 0.32078400 0.14156800 1
F F10 1 0.66591700 0.31274600 0.74950300 1
F F11 1 0.08358600 0.93675700 0.74950300 1
F F12 1 0.33408300 0.06324300 0.25049700 1
F F13 1 0.66591700 0.93675700 0.74950300 1
F F14 1 0.91641400 0.06324300 0.25049700 1
F F15 1 0.33408300 0.68725400 0.25049700 1
F F16 1 0.92921600 0.67921600 0.85843200 1
F F17 1 0.91641400 0.68725400 0.25049700 1
| 0.020737
| 3.1448
| null | 0.000033
| 3,216.326991
| 34.341183
|
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[
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[
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29,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-677489
|
CsTiCuOF5
|
Imma
|
Cs-Cu-F-O-Ti
| 18
|
# generated using pymatgen
data_CsTiCuOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31030032
_cell_length_b 7.32309421
_cell_length_c 7.43677128
_cell_angle_alpha 119.49562470
_cell_angle_beta 119.43901719
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTiCuOF5
_chemical_formula_sum 'Cs2 Ti2 Cu2 O2 F10'
_cell_volume 285.98650626
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.61617012 0.86617012 0.23234024 1
Cs Cs1 1 0.38382988 0.13382988 0.76765976 1
Ti Ti2 1 0.50000000 0.50000000 0.50000000 1
Ti Ti3 1 0.00000000 0.50000000 0.50000000 1
Cu Cu4 1 0.00000000 0.50000000 1.00000000 1
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.71227364 0.46227364 0.42454728 1
O O7 1 0.28772636 0.53772636 0.57545272 1
F F8 1 0.91163896 0.56410471 0.24810116 1
F F9 1 0.93439289 0.18439289 0.86878578 1
F F10 1 0.91163896 0.18399646 0.24810116 1
F F11 1 0.33646220 0.56410471 0.24810116 1
F F12 1 0.66353780 0.81600354 0.75189884 1
F F13 1 0.33646220 0.18399646 0.24810116 1
F F14 1 0.08836104 0.81600354 0.75189884 1
F F15 1 0.66353780 0.43589529 0.75189884 1
F F16 1 0.08836104 0.43589529 0.75189884 1
F F17 1 0.06560711 0.81560711 0.13121422 1
| 0.087304
| 0
| null | null | 3,151.690219
| 38.105324
|
[
0.43693610698174234,
1.1145725637924198,
4.341885508846913,
2.6528160054440346,
4.80523917344698,
0.871980518001213,
3.3177089065761063,
1.0549673409668558,
2.9261903135283513,
-0.22795679415032932,
4.864844396272543,
2.2876757133197736,
3.3826920318592433,
0.8651277990730768,
5.663440787544438,
-0.2929399194334661,
5.054683938166322,
-0.44957476069631214,
2.673137799077691,
4.114679459532891,
4.392751483030308,
0.416614313348086,
1.8051322777065089,
0.8211145438178179,
4.262645322507055,
0.7709708254675893,
2.833621643799615,
-1.172893210081278,
5.148840911771811,
2.3802443830485105,
4.33857191562328,
0.6165827273415595,
5.729430019795272,
-1.2488198031975042,
5.30322900989784,
-0.5155639929471465,
1.7535105253631973,
1.2780535519449667,
5.614715204161514,
1.3362415870625795,
4.6417581852944325,
-0.400849177313388,
1.7222473375176068,
1.5532643564487616,
3.087516983553261,
1.36750477490817,
4.366547380790638,
2.1263490432948644,
-0.04588511631902679,
2.861715904871983,
4.480108888476204,
3.135637228744803,
3.0580958323674166,
0.733757138371921
] |
[
5.046394737832349,
0,
-0.052882017989610286,
-1.9566426254065725,
5.9198117372393995,
-1.6685607151622641,
0,
0,
6.93530876
] |
[
13,
13,
1,
1,
1,
1,
82,
82,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-643387
|
AlH2PbO2F3
|
P-1
|
Al-F-H-O-Pb
| 18
|
# generated using pymatgen
data_AlH2PbO2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04667181
_cell_length_b 6.45420144
_cell_length_c 6.93530876
_cell_angle_alpha 104.98245122
_cell_angle_beta 90.60039012
_cell_angle_gamma 107.48357410
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlH2PbO2F3
_chemical_formula_sum 'Al2 H4 Pb2 O4 F6'
_cell_volume 207.18338065
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15958514 0.18827838 0.67256971 1
Al Al1 1 0.84041486 0.81172162 0.32743029 1
H H2 1 0.72653877 0.17820961 0.47034167 1
H H3 1 0.27346123 0.82179039 0.52965833 1
H H4 1 0.72698196 0.14614110 0.85731300 1
H H5 1 0.27301804 0.85385890 0.14268700 1
Pb Pb6 1 0.79921216 0.69506931 0.80670969 1
Pb Pb7 1 0.20078784 0.30493069 0.19329031 1
O O8 1 0.89518761 0.13023570 0.44673817 1
O O9 1 0.10481239 0.86976430 0.55326183 1
O O10 1 0.90012134 0.10415580 0.85804695 1
O O11 1 0.09987866 0.89584420 0.14195305 1
F F12 1 0.43118674 0.21589429 0.86481369 1
F F13 1 0.56881326 0.78410571 0.13518631 1
F F14 1 0.44301711 0.26238408 0.51169292 1
F F15 1 0.55698289 0.73761592 0.48830708 1
F F16 1 0.17834158 0.48341333 0.76364941 1
F F17 1 0.82165842 0.51658667 0.23635059 1
| 0
| 4.4967
| null | null | 1,551.583205
| 30.638657
|
[
1.4963435880023601,
1.0580746980614777,
2.5917431199999994,
4.489030764007082,
3.174224094184435,
7.775229360000001,
3.8144012945959136,
0.954070145217839,
6.606736842696622,
4.636115413187106,
3.278228647028074,
5.18348624,
3.8144012945959136,
0.954070145217839,
3.760235637303378,
2.170973057413528,
3.278228647028074,
3.7602356373033774,
1.3492589388223368,
0.9540701452178394,
5.18348624,
2.170973057413529,
3.278228647028074,
6.606736842696622,
0,
0,
0
] |
[
4.489030764007082,
0,
2.5917431200000007,
1.4963435880023597,
4.232298792245914,
2.5917431200000003,
0,
0,
5.18348624
] |
[
11,
11,
1,
1,
1,
1,
1,
1,
78
] |
[
1,
1,
1
] |
mp-690785
|
Na2H6Pt
|
Fm-3m
|
H-Na-Pt
| 9
|
# generated using pymatgen
data_Na2H6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18348624
_cell_length_b 5.18348624
_cell_length_c 5.18348624
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2H6Pt
_chemical_formula_sum 'Na2 H6 Pt1'
_cell_volume 98.48063778
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.75000000 0.75000000 0.75000000 1
Na Na1 1 0.25000000 0.25000000 0.25000000 1
H H2 1 0.22542599 0.77457401 0.77457401 1
H H3 1 0.77457401 0.77457401 0.22542599 1
H H4 1 0.77457401 0.22542599 0.77457401 1
H H5 1 0.77457401 0.22542599 0.22542599 1
H H6 1 0.22542599 0.22542599 0.77457401 1
H H7 1 0.22542599 0.77457401 0.22542599 1
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1
| 0
| 3.6156
| 23.267347
| null | 7,459.668849
| 25.428661
|
[
1.9899013545110853,
2.1939254233893566,
0.2813640953684714,
1.139714085760428,
1.2565687349792343,
3.6537834143801247,
2.656679910068665,
2.9290686620436146,
2.418974296592579,
0.47293553020284923,
0.5214254963249764,
1.5161732131560177,
0,
0,
0
] |
[
3.4669439663015056,
0,
-1.081433817183706,
-0.3373285260299915,
3.4504941583685906,
-1.0814338144397007,
0,
0,
6.098015141372003
] |
[
11,
11,
1,
1,
78
] |
[
1,
1,
1
] |
alex<agm002153094>
|
Na2H2Pt
|
I4/mmm
|
H-Na-Pt
| 5
|
# generated using pymatgen
data_Na2H2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63169376
_cell_length_b 3.63169376
_cell_length_c 6.09801514
_cell_angle_alpha 107.32411592
_cell_angle_beta 107.32411592
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2H2Pt
_chemical_formula_sum 'Na2 H2 Pt1'
_cell_volume 72.94854220
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63582934 0.63582934 0.27165869 1
Na Na1 1 0.36417066 0.36417066 0.72834131 1
H H2 1 0.84888382 0.84888382 0.69776764 1
H H3 1 0.15111618 0.15111618 0.30223236 1
Pt Pt4 1 0.00000000 0.00000000 0.00000000 1
| 0.026818
| null | null | 0
| 7,459.668849
| 32.269459
|
[
2.3251980721219837e-8,
2.783663622124223,
1.707614148091774,
2.3890728107020958,
1.774471158467702,
3.883885294578516,
2.389072810269252,
3.660806921186996,
-0.6120876858499913,
2.368482477910988e-8,
0.8973278594049292,
6.203587128520281,
2.389072834417083,
2.540352529859573,
1.6061798667925318,
-4.6300639605518163e-10,
2.017782250732352,
3.985319575877758,
2.38907285873032,
0.6990598448099582,
6.526260191609748,
-2.4776243290808408e-8,
3.859074935781967,
-0.9347607489394577,
2.3890728347559236,
1.0636863323989316,
0.8555526224667789,
-8.018466354204773e-10,
3.4944484481929936,
4.735946820203511
] |
[
4.77814567,
0,
2.9257704003126424e-16,
-2.3890728360459232,
4.558134780591925,
-1.8963543273297103,
0,
0,
7.48785377
] |
[
11,
11,
11,
11,
1,
1,
1,
1,
78,
78
] |
[
1,
1,
1
] |
alex<agm003397411>
|
Na2H2Pt
|
C2/m
|
H-Na-Pt
| 10
|
# generated using pymatgen
data_Na2H2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77814567
_cell_length_b 5.48456210
_cell_length_c 7.48785377
_cell_angle_alpha 110.22833100
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.82345093
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2H2Pt
_chemical_formula_sum 'Na4 H4 Pt2'
_cell_volume 163.08120183
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30535118 0.61070235 0.38271610 1
Na Na1 1 0.69464882 0.38929765 0.61728390 1
Na Na2 1 0.90156852 0.80313705 0.12165632 1
Na Na3 1 0.09843148 0.19686295 0.87834368 1
H H4 1 0.77866141 0.55732282 0.35565083 1
H H5 1 0.22133859 0.44267718 0.64434917 1
H H6 1 0.57668267 0.15336533 0.91042045 1
H H7 1 0.42331733 0.84663467 0.08957955 1
Pt Pt8 1 0.61668000 0.23336000 0.17335887 1
Pt Pt9 1 0.38332000 0.76664000 0.82664113 1
| 0.039622
| null | null | 0
| 7,459.668849
| 22.105942
|
[
4.144392256197972,
3.0775488129173856,
5.967364272498599,
0,
0,
0,
1.3407212842956049,
2.217343562712315,
2.1141098547546666,
3.376079279889047,
3.539614002896486,
2.0972529800442765,
2.1090342606045303,
1.7552783727332144,
5.984221147208989,
0.7364362357003117,
0.5399645996899921,
3.96790093058781,
4.748677304793265,
4.754927775939708,
4.113573196665455,
2.9689260795833383,
4.557069720217044,
3.3462943166927936,
2.516187460910239,
0.7378226554126576,
4.735179810560472
] |
[
3.6697820920588877,
0,
1.196248314648581,
1.8153314484346892,
5.294892375629701,
0.6581279626046843,
0,
0,
6.22709785
] |
[
11,
11,
11,
1,
1,
1,
1,
78,
78
] |
[
1,
1,
1
] |
alex<agm003337976>
|
Na3(H2Pt)2
|
C2/m
|
H-Na-Pt
| 9
|
# generated using pymatgen
data_Na3(H2Pt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85983298
_cell_length_b 5.63599556
_cell_length_c 6.22709785
_cell_angle_alpha 83.29414289
_cell_angle_beta 71.94545201
_cell_angle_gamma 69.97519692
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3(H2Pt)2
_chemical_formula_sum 'Na3 H4 Pt2'
_cell_volume 120.99936868
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84181229 0.58122972 0.73514570 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
Na Na2 1 0.15818771 0.41877028 0.26485430 1
H H3 1 0.58928229 0.66849593 0.15293949 1
H H4 1 0.41071771 0.33150407 0.84706051 1
H H5 1 0.15023008 0.10197839 0.59756145 1
H H6 1 0.84976992 0.89802161 0.40243855 1
Pt Pt7 1 0.38327998 0.86065389 0.37278616 1
Pt Pt8 1 0.61672002 0.13934611 0.62721384 1
| 0.08688
| null | null | -0
| 7,808.151054
| 31.329412
|
[
1.8170879349999998,
1.817087935,
1.8170879350000002,
-1.112645461683512e-16,
1.817087935,
1.112645461683512e-16,
0,
0,
1.817087935,
1.817087935,
0,
1.112645461683512e-16,
0,
0,
0
] |
[
3.63417587,
0,
2.225290923367024e-16,
-2.225290923367024e-16,
3.63417587,
2.225290923367024e-16,
0,
0,
3.63417587
] |
[
11,
1,
1,
1,
78
] |
[
1,
1,
1
] |
alex<agm002486518>
|
NaH3Pt
|
Pm-3m
|
H-Na-Pt
| 5
|
# generated using pymatgen
data_NaH3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63417587
_cell_length_b 3.63417587
_cell_length_c 3.63417587
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaH3Pt
_chemical_formula_sum 'Na1 H3 Pt1'
_cell_volume 47.99741194
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
H H1 1 0.00000000 0.50000000 0.00000000 1
H H2 1 0.00000000 0.00000000 0.50000000 1
H H3 1 0.50000000 0.00000000 0.00000000 1
Pt Pt4 1 0.00000000 0.00000000 0.00000000 1
| 0.003754
| null | null | -0
| 8,193.370943
| 57.290344
|
[
6.27493427343442,
4.521943528535455,
10.354666726590581,
4.973180905306581,
3.583853189697034,
8.20656099355586,
2.5255625471874197,
1.820011289124625,
4.167590819875103,
1.2238091790595802,
0.8819209502862047,
2.0194850868403784,
6.260795853550294,
3.1693201516716747,
6.067564845073221,
3.070502221774875,
4.936476566560814,
7.229157164335595,
3.791502966539332,
1.3509661197054155,
8.358043664095366,
3.707240485954669,
4.052898359116244,
4.016108149335595,
4.4282412307191255,
0.46738791226084514,
5.144994649095366,
1.2379475989437063,
2.2345443271499845,
6.30658696835774
] |
[
5.696481364713049,
0,
2.9740268917154804,
1.8022620877809523,
5.403864478821659,
2.9740268917154804,
0,
0,
6.42609803
] |
[
28,
28,
28,
28,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] |
alex<agm003288142>
|
Ni2Sb3
|
R-3c
|
Ni-Sb
| 10
|
# generated using pymatgen
data_Ni2Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42609803
_cell_length_b 6.42609803
_cell_length_c 6.42609803
_cell_angle_alpha 62.43177660
_cell_angle_beta 62.43177660
_cell_angle_gamma 62.43177660
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni2Sb3
_chemical_formula_sum 'Ni4 Sb6'
_cell_volume 197.81466120
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.16320190 0.16320190 0.16320190 1
Ni Ni1 1 0.33679810 0.33679810 0.33679810 1
Ni Ni2 1 0.66320190 0.66320190 0.66320190 1
Ni Ni3 1 0.83679810 0.83679810 0.83679810 1
Sb Sb4 1 0.41350858 0.08649142 0.75000000 1
Sb Sb5 1 0.08649142 0.75000000 0.41350858 1
Sb Sb6 1 0.75000000 0.41350858 0.08649142 1
Sb Sb7 1 0.25000000 0.58649142 0.91350858 1
Sb Sb8 1 0.91350858 0.25000000 0.58649142 1
Sb Sb9 1 0.58649142 0.91350858 0.25000000 1
| 0.035165
| null | null | 0
| 2,937.911205
| 85.285568
|
[
0,
0,
0,
-1.9152445199234944e-16,
3.1278316674766344,
0.20452619181886,
-9.415446646653131e-17,
1.53765912803733,
2.8390098812419495,
1.764259915,
0.17202569668274315,
3.8223554773336317,
1.7642599149999998,
4.493465098831221,
-0.7788194042728216,
1.764259915,
1.558094257651129,
0.811030533699713,
1.7642599149999998,
3.1073965378628357,
2.2325055393610964,
1.7642599149999998,
2.332745397756982,
-1.2634570984695952,
1.7642599149999998,
3.1927274780695347,
0.3243445326497476,
1.764259915,
1.4727633174444297,
2.7191915404110625
] |
[
3.52851983,
0,
2.1605952577687314e-16,
-2.8567891845888073e-16,
4.665490795513964,
-2.5269141969391904,
0,
0,
5.57045027
] |
[
11,
1,
1,
1,
1,
1,
1,
1,
78,
78
] |
[
1,
1,
1
] |
alex<agm003507548>
|
NaH7Pt2
|
Cmmm
|
H-Na-Pt
| 10
|
# generated using pymatgen
data_NaH7Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52851983
_cell_length_b 5.30585523
_cell_length_c 5.57045027
_cell_angle_alpha 118.44077655
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaH7Pt2
_chemical_formula_sum 'Na1 H7 Pt2'
_cell_volume 91.70229409
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
H H1 1 0.00000000 0.67041857 0.34083715 1
H H2 1 0.00000000 0.32958143 0.65916285 1
H H3 1 0.50000000 0.03687194 0.70291045 1
H H4 1 0.50000000 0.96312806 0.29708955 1
H H5 1 0.50000000 0.33396149 0.29708955 1
H H6 1 0.50000000 0.66603851 0.70291045 1
H H7 1 0.50000000 0.50000000 0.00000000 1
Pt Pt8 1 0.50000000 0.68432832 0.36865664 1
Pt Pt9 1 0.50000000 0.31567168 0.63134336 1
| 0.076937
| null | null | -0
| 8,621.461218
| 61.050068
|
[
0.7146496767387991,
1.602525680870558,
3.8705391186400933,
2.1066486389216417,
3.608086085450265,
0.8931072202246035,
2.0990390298033974,
1.4139187820546906,
1.7553609040100333,
0.7222592858570438,
3.796692984266132,
3.0082854348546637,
0.69560774554896,
0.8006106021074297,
0.8495647141676986,
2.1256905701114808,
4.4100011642133925,
3.914081624696998
] |
[
2.8113403268663046,
0,
0.012356137616981662,
0.009957988794136364,
5.210611766320823,
-1.1986917887522852,
0,
0,
5.94998199
] |
[
11,
11,
1,
1,
78,
78
] |
[
1,
1,
1
] |
alex<agm003606472>
|
NaHPt
|
P2_1/m
|
H-Na-Pt
| 6
|
# generated using pymatgen
data_NaHPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81136748
_cell_length_b 5.34672200
_cell_length_c 5.94998199
_cell_angle_alpha 102.95536381
_cell_angle_beta 89.74818062
_cell_angle_gamma 89.94974633
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaHPt
_chemical_formula_sum 'Na2 H2 Pt2'
_cell_volume 87.16011395
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25311311 0.30755039 0.71194665 1
Na Na1 1 0.74688689 0.69244961 0.28805335 1
H H2 1 0.74567169 0.27135370 0.34813832 1
H H3 1 0.25432831 0.72864630 0.65186168 1
Pt Pt4 1 0.24688498 0.15365002 0.17322627 1
Pt Pt5 1 0.75311502 0.84634998 0.82677373 1
| 0.096411
| null | null | 0
| 8,193.370943
| 42.752247
|
[
2.949881174674314,
4.076719011843338,
-0.4421777237329994,
2.874475392872834,
0.6065790338318788,
-0.5770260307642285,
0.828993565570293,
3.1596400885778744,
-0.8139734929869932,
1.1434056033411253,
2.9321340564053333,
2.044754532047284,
1.7551978240656243,
1.0737194687427767,
3.138823755836666,
3.743586857212264,
3.1596400885778744,
-2.443783987268509,
0.31296995218391466,
2.160200909342821,
3.494364174429012,
0.35544117584324825,
2.129469072086353,
0.6356361493852087,
-0.4263754524186967,
4.504359398606928,
-0.7624880546382393,
2.813238198389289,
2.160200909342821,
2.0962399703179555
] |
[
4.871119422524457,
0,
-2.7238797181394543,
-1.5231654317728456,
4.626853304015278,
-2.7238797179687704,
0,
0,
5.717456050085341
] |
[
11,
11,
1,
1,
1,
1,
78,
78,
78,
78
] |
[
1,
1,
1
] |
alex<agm003395427>
|
Na(HPt)2
|
I4_1md
|
H-Na-Pt
| 10
|
# generated using pymatgen
data_Na(HPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58097887
_cell_length_b 5.58097887
_cell_length_c 5.71745605
_cell_angle_alpha 119.21347016
_cell_angle_beta 119.21347016
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(HPt)2
_chemical_formula_sum 'Na2 H4 Pt4'
_cell_volume 128.85976697
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88109969 0.88109969 0.76219937 1
Na Na1 1 0.13109969 0.63109969 0.26219937 1
H H2 1 0.68289178 0.98206257 0.36578355 1
H H3 1 0.63372099 0.43289178 0.86578355 1
H H4 1 0.23206257 0.43289178 0.86578355 1
H H5 1 0.68289178 0.38372099 0.36578355 1
Pt Pt6 1 0.46688338 0.72352544 0.93376676 1
Pt Pt7 1 0.46024132 0.21688338 0.43376676 1
Pt Pt8 1 0.97352544 0.21688338 0.43376676 1
Pt Pt9 1 0.46688338 0.21024132 0.93376676 1
| 0.089794
| null | null | 0
| 8,621.461218
| 39.703209
|
[
1.772279005,
0,
1.0852079053346529e-16,
-1.7650772564135868e-16,
2.882589915137168,
2.8833850244940815,
-2.6161651150784115e-16,
4.272521868182545,
-0.404473473042026,
1.3986202065250237,
2.427697028429124,
-1.2159991341138654,
1.7722790049999997,
3.7451987862931397,
1.4143440477751121,
1.772279005,
1.1101952705651088,
2.2164636139971567,
2.145937803474976,
2.427697028429124,
-1.2159991341138652,
-3.569062800868562e-17,
0.5828721886757035,
4.035281134814295,
-1.207994138751681e-16,
1.97280414172108,
0.7474226372781874,
-6.843102375666363e-17,
1.1175634281542723,
2.2311738664949425,
-2.2887611575986316e-16,
3.7378306287039758,
1.399633795277326
] |
[
3.54455801,
0,
2.1704158106693059e-16,
-2.973071395165268e-16,
4.855394056858248,
-2.431998268227731,
0,
0,
6.06280593
] |
[
11,
1,
1,
1,
1,
1,
1,
1,
1,
78,
78
] |
[
1,
1,
1
] |
alex<agm003518317>
|
Na(H4Pt)2
|
Cmmm
|
H-Na-Pt
| 11
|
# generated using pymatgen
data_Na(H4Pt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54455801
_cell_length_b 5.43042052
_cell_length_c 6.06280593
_cell_angle_alpha 116.60564200
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(H4Pt)2
_chemical_formula_sum 'Na1 H8 Pt2'
_cell_volume 104.34225963
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.00000000 0.00000000 1
H H1 1 0.00000000 0.59368815 0.71373447 1
H H2 1 1.00000000 0.87995368 0.28626553 1
H H3 1 0.39458240 0.50000000 0.00000000 1
H H4 1 0.50000000 0.77134806 0.54269611 1
H H5 1 0.50000000 0.22865194 0.45730389 1
H H6 1 0.60541760 0.50000000 0.00000000 1
H H7 1 0.00000000 0.12004632 0.71373447 1
H H8 1 0.00000000 0.40631185 0.28626553 1
Pt Pt9 1 0.00000000 0.23016946 0.46033893 1
Pt Pt10 1 0.00000000 0.76983054 0.53966107 1
| 0.048233
| null | null | 0.000141
| 8,621.461218
| 50.522148
|
[
0,
0,
0,
1.612066731569629,
1.5112579322141402,
4.760385667057489,
2.063549343718531,
1.9345075815648487,
1.5221877270239181,
0.11133191847572323,
1.7228827568894944,
2.8476029985203515,
1.7264761191683569,
4.797374609210255e-18,
2.8476029985203515,
1.8378080376440802,
1.7228827568894944,
3.1412866970407034
] |
[
3.4529522383367137,
0,
0.5873673970407033,
0.22266383695144645,
3.445765513778989,
0.5873673970407033,
0,
0,
5.1078386
] |
[
11,
1,
1,
1,
1,
78
] |
[
1,
1,
1
] |
alex<agm003743501>
|
NaH4Pt
|
C2/m
|
H-Na-Pt
| 6
|
# generated using pymatgen
data_NaH4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50255330
_cell_length_b 3.50255330
_cell_length_c 5.10783860
_cell_angle_alpha 80.34606003
_cell_angle_beta 80.34606003
_cell_angle_gamma 84.79072152
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaH4Pt
_chemical_formula_sum 'Na1 H4 Pt1'
_cell_volume 60.77338916
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
H H1 1 0.56141591 0.56141591 0.16889197 1
H H2 1 0.43858409 0.43858409 0.83110803 1
H H3 1 0.50000000 1.00000000 0.50000000 1
H H4 1 0.00000000 0.50000000 0.50000000 1
Pt Pt5 1 0.50000000 0.50000000 0.50000000 1
| 0.046892
| null | null | 0.000072
| 8,193.370943
| 34.754505
|
[
2.3694410327210886,
4.1563956540035285,
9.81345432825621,
5.017717167613048,
1.8470909484997353,
8.136135008510887,
4.040255687404645,
1.3455209367578094,
2.3053240730813074,
1.3919795525126863,
3.6548256422616023,
3.98264339282663,
4.007119440118642,
4.522241691345425,
2.453595219393339,
3.337745810721031,
1.3058405641135795,
5.446670374872904,
2.4025772800070926,
0.9796748994159138,
9.665183181944178,
3.0719509094047033,
4.196076026647758,
6.672108026464612,
1.4408082694386783,
0.5986764187255635,
3.7383845432451293,
4.968888450687056,
4.903240172035775,
8.380393858092388
] |
[
4.337011661594871,
0,
0.9623024074291081,
2.0726850585308636,
5.501916590761338,
0.9117041939084086,
0,
0,
10.2447718
] |
[
39,
39,
39,
39,
50,
50,
50,
50,
44,
44
] |
[
1,
1,
1
] |
alex<agm002359495>
|
Y2Sn2Ru
|
C2/m
|
Ru-Sn-Y
| 10
|
# generated using pymatgen
data_Y2Sn2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44248760
_cell_length_b 5.94964823
_cell_length_c 10.24477180
_cell_angle_alpha 81.18545767
_cell_angle_beta 77.48979999
_cell_angle_gamma 68.08115539
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Sn2Ru
_chemical_formula_sum 'Y4 Sn4 Ru2'
_cell_volume 244.45947820
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18529841 0.75544505 0.87326482 1
Y Y1 1 0.99651105 0.33571773 0.67069476 1
Y Y2 1 0.81470159 0.24455495 0.12673518 1
Y Y3 1 0.00348895 0.66428227 0.32930524 1
Sn Sn4 1 0.53112563 0.82193934 0.11646196 1
Sn Sn5 1 0.65616813 0.23734285 0.44889743 1
Sn Sn6 1 0.46887437 0.17806066 0.88353804 1
Sn Sn7 1 0.34383187 0.76265715 0.55110257 1
Ru Ru8 1 0.28021012 0.10881234 0.32890269 1
Ru Ru9 1 0.71978988 0.89118766 0.67109731 1
| 0.008687
| null | null | -0
| 3,197.243821
| 85.633583
|
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