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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
4.299173978102195,
4.610214086365596,
-5.765727810083981,
0.6476161739034699,
2.114518047413303,
6.454690562900799,
0.5067387781194864,
5.476884114302752,
-4.3392021843692525,
4.44005137388618,
1.2478480194761463,
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1.2366975380014167,
1.6811830334447249,
2.2663906463290338,
3.7100926140042505,
5.0435491003341735,
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0.1879725675143935,
5.043549100334174,
0.3444813776580676,
4.758817584491273,
1.6811830334447249,
0.34448137515875077,
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6.529795598684915,
1.1775340553933609,
1.8229180253466069,
4.793200772457853,
1.1775340541025143,
4.574658480712406,
1.4308347055684036,
2.1701617519772265,
5.852117569566349,
3.167429531795466,
0.1849063525200168,
5.484622161027278,
0.1949365350939828,
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3.123872126659059,
1.9315313613210454,
-0.4885713012856961,
0.3721316712932602,
5.293897428210495,
-1.4811989991604075,
-0.9053274175606831,
3.5573026019834324,
0.5040564002968011,
2.4733950760028325,
3.3623660668894497,
-3.84381853984125,
0,
0,
0
] |
[
7.044240092979713,
0,
-3.8438185423405664,
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6.724732133778898,
-3.8438185373419334,
0,
0,
8.376599832499318
] |
[
37,
37,
37,
37,
37,
37,
12,
12,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
mp-643712
|
Rb3MgH5
|
I4/mcm
|
H-Mg-Rb
| 18
|
# generated using pymatgen
data_Rb3MgH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02472800
_cell_length_b 8.02472800
_cell_length_c 8.37659983
_cell_angle_alpha 118.61989790
_cell_angle_beta 118.61989790
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3MgH5
_chemical_formula_sum 'Rb6 Mg2 H10'
_cell_volume 396.80479237
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68556100 0.18556100 0.00000000 1
Rb Rb1 1 0.31443900 0.81443900 0.00000000 1
Rb Rb2 1 0.81443900 0.68556100 1.00000000 1
Rb Rb3 1 0.18556100 0.31443900 1.00000000 1
Rb Rb4 1 0.25000000 0.25000000 0.50000000 1
Rb Rb5 1 0.75000000 0.75000000 0.50000000 1
Mg Mg6 1 0.75000000 0.25000000 0.50000000 1
Mg Mg7 1 0.25000000 0.75000000 0.50000000 1
H H8 1 0.97101200 0.47101200 0.68378400 1
H H9 1 0.71277200 0.21277200 0.68378400 1
H H10 1 0.21277200 0.97101200 0.68378400 1
H H11 1 0.47101200 0.71277200 0.68378400 1
H H12 1 0.02898800 0.52898800 0.31621600 1
H H13 1 0.28722800 0.78722800 0.31621600 1
H H14 1 0.78722800 0.02898800 0.31621600 1
H H15 1 0.52898800 0.28722800 0.31621600 1
H H16 1 0.50000000 0.50000000 0.00000000 1
H H17 1 0.00000000 0.00000000 0.00000000 1
| 0.007882
| 3.0455
| null | 0.000001
| 5,523.785181
| 12.981523
|
[
2.040490275,
2.0607835812611115,
-0.37539292745839703,
2.040490275,
2.7978182541595977,
3.670684894432817,
2.040490275,
1.3237489083626255,
7.26694558065039,
-2.295350673289268e-16,
3.7485921245005183,
8.890120191643247,
-2.2838134323757157e-17,
0.3729750380217048,
2.0475102834399608,
-1.0338037404646978e-16,
1.6883296329757644,
9.268373963967536,
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3.3911295112397415,
6.927768363737003,
0,
0,
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2.4332375295464588,
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3.749882298669403,
8.897202939958804,
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0.7304376512824815,
4.009862111346203
] |
[
4.08098055,
0,
2.4988798839700523e-16,
-2.5237320165268397e-16,
4.121567162522223,
-0.7507858549167943,
0,
0,
11.68841633
] |
[
37,
37,
37,
12,
12,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm003350651>
|
Rb3Mg2H7
|
Cmmm
|
H-Mg-Rb
| 12
|
# generated using pymatgen
data_Rb3Mg2H7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08098055
_cell_length_b 4.18939080
_cell_length_c 11.68841633
_cell_angle_alpha 100.32381924
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Mg2H7
_chemical_formula_sum 'Rb3 Mg2 H7'
_cell_volume 196.59957680
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.00000000 1
Rb Rb1 1 0.50000000 0.67882389 0.35764779 1
Rb Rb2 1 0.50000000 0.32117611 0.64235221 1
Mg Mg3 1 0.00000000 0.90950650 0.81901299 1
Mg Mg4 1 0.00000000 0.09049350 0.18098701 1
H H5 1 0.00000000 0.40963293 0.81926587 1
H H6 1 0.00000000 0.82277672 0.64555345 1
H H7 1 0.00000000 0.00000000 0.00000000 1
H H8 1 0.00000000 0.59036707 0.18073413 1
H H9 1 0.50000000 0.09018047 0.18036094 1
H H10 1 0.50000000 0.90981953 0.81963906 1
H H11 1 0.00000000 0.17722328 0.35444655 1
| 0.033233
| null | null | 0
| 5,123.46474
| 28.357252
|
[
4.11472185,
2.6165396711682543,
4.731181694255138,
1.3715739499999997,
5.175783635831865,
1.5625696240191254,
2.7431478999999994,
6.805718707371365,
5.496884484739422,
-4.1673008154398016e-16,
6.805718707371365,
5.496884484739422,
2.7431479,
0.9866045996287558,
0.7968668335348421,
-6.041210824797059e-17,
0.9866045996287558,
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4.11472185,
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1.37157395,
1.2000491144177126,
2.6811809223442116,
4.11472185,
2.873649248840317,
0.6090886717028753
] |
[
5.4862958,
0,
3.359387295322784e-16,
-4.771421897919508e-16,
7.79232330700012,
-1.6769805317257365,
0,
0,
7.97073185
] |
[
55,
55,
26,
26,
26,
26,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
mp-662563
|
CsFe2Se3
|
Cmcm
|
Cs-Fe-Se
| 12
|
# generated using pymatgen
data_CsFe2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48629580
_cell_length_b 7.97073185
_cell_length_c 7.97073185
_cell_angle_alpha 102.14534246
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsFe2Se3
_chemical_formula_sum 'Cs2 Fe4 Se6'
_cell_volume 340.75668275
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.33578428 0.66421572 1
Cs Cs1 1 0.25000000 0.66421572 0.33578428 1
Fe Fe2 1 0.50000000 0.87338762 0.87338762 1
Fe Fe3 1 0.00000000 0.87338762 0.87338762 1
Fe Fe4 1 0.50000000 0.12661238 0.12661238 1
Fe Fe5 1 1.00000000 0.12661238 0.12661238 1
Se Se6 1 0.75000000 0.87461360 0.12538640 1
Se Se7 1 0.25000000 0.12538640 0.87461360 1
Se Se8 1 0.75000000 0.84599598 0.63122048 1
Se Se9 1 0.25000000 0.63122048 0.84599598 1
Se Se10 1 0.25000000 0.15400402 0.36877952 1
Se Se11 1 0.75000000 0.36877952 0.15400402 1
| 0.019634
| 0
| null | 0.030463
| 2,915.767992
| 17.337959
|
[
1.5919221024999997,
7.76256036518148,
3.1219397093664325,
4.7757663075000005,
2.4545185010561688,
-0.7029992487109242,
1.5919221024999999,
5.417862524112133,
6.375783610022122,
4.7757663075000005,
0.10982065998682082,
2.550844651944764,
1.5919221024999999,
3.296991826731318,
2.375789943888343,
4.7757663075000005,
4.575389198436983,
3.296994417422854,
4.7757663075000005,
6.498531427151522,
4.682797661035007,
1.5919221025,
1.3738495980167793,
0.9899867002761905,
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4.925837293010529,
1.4630143048840694,
3.183844205,
2.9465437321577723,
4.209770056427128,
3.1838442049999998,
4.925837293010529,
1.4630143048840696,
-1.8042376750673558e-16,
2.9465437321577723,
4.209770056427127
] |
[
6.36768841,
0,
3.8990846146370995e-16,
-4.820443112070359e-16,
7.872381025168301,
-2.6260385286888037,
0,
0,
8.29882289
] |
[
55,
55,
55,
55,
26,
26,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm002274415>
|
Cs2FeSe3
|
Cmcm
|
Cs-Fe-Se
| 12
|
# generated using pymatgen
data_Cs2FeSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36768841
_cell_length_b 8.29882289
_cell_length_c 8.29882289
_cell_angle_alpha 108.44746888
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2FeSe3
_chemical_formula_sum 'Cs4 Fe2 Se6'
_cell_volume 416.01060897
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.98604988 0.68821142 1
Cs Cs1 1 0.75000000 0.31178858 0.01395012 1
Cs Cs2 1 0.25000000 0.68821142 0.98604988 1
Cs Cs3 1 0.75000000 0.01395012 0.31178858 1
Fe Fe4 1 0.25000000 0.41880491 0.41880491 1
Fe Fe5 1 0.75000000 0.58119509 0.58119509 1
Se Se6 1 0.75000000 0.82548487 0.82548487 1
Se Se7 1 0.25000000 0.17451513 0.17451513 1
Se Se8 1 1.00000000 0.62571124 0.37428876 1
Se Se9 1 0.50000000 0.37428876 0.62571124 1
Se Se10 1 0.50000000 0.62571124 0.37428876 1
Se Se11 1 1.00000000 0.37428876 0.62571124 1
| 0.044356
| null | null | 0.016719
| 3,801.224609
| 13.378495
|
[
0.8820499899999998,
0.9363072357092205,
2.6395335921476444,
2.6461499699999993,
3.796433888886217,
2.6805805818475763,
2.6461499699999993,
3.828266731636947,
-0.8762196182044388,
0.88204999,
0.9044743929584904,
6.196333792199659,
0.8820499899999997,
3.033317812403135,
0.8875935116355369,
2.6461499699999997,
1.699423312192303,
4.432520662359683,
2.6461499699999997,
1.7041178127686116,
0.9015011473377692,
0.8820499899999997,
3.0286233118268258,
4.418613026657451
] |
[
3.52819996,
0,
2.1603993938829097e-16,
-2.897968134714424e-16,
4.732741124595438,
-1.7248202760047804,
0,
0,
7.04493445
] |
[
41,
41,
41,
41,
28,
28,
15,
15
] |
[
1,
1,
1
] |
alex<agm002178721>
|
Nb2NiP
|
P2_1/m
|
Nb-Ni-P
| 8
|
# generated using pymatgen
data_Nb2NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52819996
_cell_length_b 5.03724563
_cell_length_c 7.04493445
_cell_angle_alpha 110.02397829
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2NiP
_chemical_formula_sum 'Nb4 Ni2 P2'
_cell_volume 117.63671733
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.25000000 0.19783614 0.42310761 1
Nb Nb1 1 0.75000000 0.80216386 0.57689239 1
Nb Nb2 1 0.75000000 0.80888995 0.07366572 1
Nb Nb3 1 0.25000000 0.19111005 0.92633428 1
Ni Ni4 1 0.25000000 0.64092198 0.28290806 1
Ni Ni5 1 0.75000000 0.35907802 0.71709194 1
P P6 1 0.75000000 0.36006994 0.21612083 1
P P7 1 0.25000000 0.63993006 0.78387917 1
| 0
| null | null | 0
| 6,828.659456
| 209.663544
|
[
2.8535523029655567,
4.156069220158942,
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0.6734556870355362,
2.282069262077579,
3.4259405029938748,
-0.6109441833603377,
6.4290625740367275,
-3.3988059492574205,
4.13795217336143,
0.009075908199793646,
6.647106641035674,
3.098920637249079,
0.5515022091307243,
1.2280036171333408,
3.5841376017924578,
4.609535641272182,
3.6025130600560358,
-0.05712961179136545,
1.828602840964339,
-0.35421236827778213,
0.4280873527520137,
5.886636273105797,
2.0202970746449127
] |
[
5.52101753140272,
0,
-1.039041413684725,
-1.994009541401627,
6.438138482236521,
-3.153981904537021,
0,
0,
7.44132401
] |
[
55,
55,
26,
26,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm002337175>
|
CsFeSe2
|
C2/c
|
Cs-Fe-Se
| 8
|
# generated using pymatgen
data_CsFeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61793927
_cell_length_b 7.44132401
_cell_length_c 7.44132401
_cell_angle_alpha 115.07769597
_cell_angle_beta 100.65825410
_cell_angle_gamma 100.65825410
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsFeSe2
_chemical_formula_sum 'Cs2 Fe2 Se4'
_cell_volume 264.50242328
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.64553896 0.35446104 1
Cs Cs1 1 0.25000000 0.35446104 0.64553896 1
Fe Fe2 1 0.25000000 0.99859029 0.00140971 1
Fe Fe3 1 0.75000000 0.00140971 0.99859029 1
Se Se4 1 0.59223340 0.08566175 0.28402664 1
Se Se5 1 0.90776660 0.71597336 0.91433825 1
Se Se6 1 0.09223340 0.28402664 0.08566175 1
Se Se7 1 0.40776660 0.91433825 0.71597336 1
| 0
| null | null | 0.022691
| 3,391.3006
| 16.281162
|
[
2.1727413535335636,
4.480772456207301,
0.21817055702543825,
1.1620458119074035,
2.396448422547402,
5.095146795774708,
0.26799917011451313,
0.5526857927548579,
1.175078575933782,
3.066787995326454,
6.324535085999845,
4.1382387768663635,
-0.5232651126066983,
5.131756017515212,
-2.2943265957943852,
0.7854698171607954,
5.781534208319702,
3.4439985526883827,
2.549317348280172,
1.0956866704350008,
1.8693188001117647,
-0.17797823280183062,
1.7454648612394918,
-0.7803696121752443
] |
[
4.036030510849496,
0,
-0.9204940410903028,
-0.7012433454085288,
6.877220878754703,
-3.07469620796963,
0,
0,
9.308507601860079
] |
[
55,
55,
26,
26,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm003627954>
|
CsFeSe2
|
Immm
|
Cs-Fe-Se
| 8
|
# generated using pymatgen
data_CsFeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13966805
_cell_length_b 7.56582223
_cell_length_c 9.30850760
_cell_angle_alpha 113.97844099
_cell_angle_beta 102.84764892
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsFeSe2
_chemical_formula_sum 'Cs2 Fe2 Se4'
_cell_volume 258.37320449
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34846176 0.34846176 0.69692351 1
Cs Cs1 1 0.65153824 0.65153824 0.30307649 1
Fe Fe2 1 0.91963530 0.91963530 0.83927060 1
Fe Fe3 1 0.08036470 0.08036470 0.16072940 1
Se Se4 1 0.00000000 0.74619619 0.00000000 1
Se Se5 1 0.65932114 0.15932114 0.31864228 1
Se Se6 1 0.34067886 0.84067886 0.68135772 1
Se Se7 1 1.00000000 0.25380381 0.00000000 1
| 0.08083
| null | null | 0.027285
| 3,391.3006
| 17.907434
|
[
0.2591193667213454,
3.2431482750293754,
0.6545699660580329,
4.482052656109983,
3.570761177799581,
2.457122589150556,
1.9013413137747608,
1.2430103971586908,
4.803041650920185,
2.8398307090565695,
5.570899055670266,
-1.6913490957115962,
4.550900614458332,
1.2919303303510137e-16,
-1.8015283108397198,
1.516966871486111,
4.821410886333255e-16,
-0.6005094369465731,
1.4905587033938,
5.011170191111254,
3.7653499407541906,
3.250613319437529,
1.8027392617177034,
-0.6536573855456013,
-0.6562531096817239,
6.286122560446537,
-1.6577828182193568,
5.397425132513054,
0.5277868923824194,
4.769475373427946
] |
[
6.067867485944442,
0,
-2.4020377477862933,
-1.3266954631131123,
6.813909452828956,
-3.3514095570700735,
0,
0,
8.865139860064955
] |
[
55,
55,
55,
55,
26,
26,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm002273008>
|
Cs2FeSe2
|
Ibam
|
Cs-Fe-Se
| 10
|
# generated using pymatgen
data_Cs2FeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52600959
_cell_length_b 7.70852962
_cell_length_c 8.86513986
_cell_angle_alpha 115.77042953
_cell_angle_beta 111.59672707
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2FeSe2
_chemical_formula_sum 'Cs4 Fe2 Se4'
_cell_volume 366.53718260
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85323125 0.18242250 0.70646251 1
Cs Cs1 1 0.14676875 0.81757750 0.29353749 1
Cs Cs2 1 0.64676875 0.47595999 0.29353749 1
Cs Cs3 1 0.35323125 0.52404001 0.70646251 1
Fe Fe4 1 0.25000000 0.00000000 0.00000000 1
Fe Fe5 1 0.75000000 0.00000000 0.00000000 1
Se Se6 1 0.59355513 0.92254272 0.18711026 1
Se Se7 1 0.40644487 0.07745728 0.81288974 1
Se Se8 1 0.90644487 0.73543246 0.81288974 1
Se Se9 1 0.09355513 0.26456754 0.18711026 1
| 0.008015
| null | null | 0.02184
| 4,114.252629
| 11.479411
|
[
1.9693772027542535,
1.5466041197059317,
5.930073298625426,
1.9693772027542533,
4.638859550294068,
5.930073298625426,
1.978421847245746,
4.638859550294068,
1.9827379436254264,
1.9784218472457462,
1.5466041197059317,
1.9827379436254262,
0.014938787429124,
0,
0.5234652992445736,
3.932860262570876,
0,
4.470800654244574,
3.450896018488952,
3.092731835,
3.956967484839857,
0.49690303151104837,
3.092731835,
0.009632129839857019,
0.0027663017503160004,
0,
1.8746137177818725,
3.945032748249684,
0,
5.821949072781873,
2.0998140624858737,
3.092731835,
3.9482332948465553,
1.847984987514126,
3.092731835,
0.0008979398465557025
] |
[
3.94779905,
0,
2.417329735129731e-16,
-3.78750414235387e-16,
6.18546367,
3.78750414235387e-16,
0,
0,
7.89467071
] |
[
3,
3,
3,
3,
1,
1,
1,
1,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-644419
|
LiHS
|
Pmc2_1
|
H-Li-S
| 12
|
# generated using pymatgen
data_LiHS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94779905
_cell_length_b 6.18546367
_cell_length_c 7.89467071
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHS
_chemical_formula_sum 'Li4 H4 S4'
_cell_volume 192.77970828
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.49885447 0.25003851 0.75114891 1
Li Li1 1 0.49885447 0.74996149 0.75114891 1
Li Li2 1 0.50114553 0.74996149 0.25114891 1
Li Li3 1 0.50114553 0.25003851 0.25114891 1
H H4 1 0.00378408 0.00000000 0.06630616 1
H H5 1 0.99621592 0.00000000 0.56630616 1
H H6 1 0.87413163 0.50000000 0.50122008 1
H H7 1 0.12586837 0.50000000 0.00122008 1
S S8 1 0.00070072 0.00000000 0.23745306 1
S S9 1 0.99929928 0.00000000 0.73745306 1
S S10 1 0.53189487 0.50000000 0.50011374 1
S S11 1 0.46810513 0.50000000 0.00011374 1
| 0
| 3.5253
| null | null | 1,569.430344
| 18.927942
|
[
6.893743083529713,
4.874612482121719,
11.940313275,
2.297914361176574,
1.6248708273739076,
3.980104425000003,
0,
0,
0,
3.458622524308465,
4.857994083237336,
9.929907763695612,
2.3214163262637912,
1.6414892262582907,
7.96020885,
6.870241118442493,
4.857994083237338,
7.960208850000003,
5.733034920397818,
1.6414892262582894,
5.990509936304388,
3.458622524308465,
4.857994083237336,
5.990509936304387,
5.733034920397818,
1.6414892262582894,
9.929907763695612
] |
[
6.893743083529713,
0,
3.980104424999999,
2.297914361176569,
6.499483309495625,
3.9801044250000004,
0,
0,
7.960208849999999
] |
[
55,
55,
63,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] |
alex<agm002257912>
|
Cs2EuBr6
|
Fm-3m
|
Br-Cs-Eu
| 9
|
# generated using pymatgen
data_Cs2EuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96020885
_cell_length_b 7.96020885
_cell_length_c 7.96020885
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2EuBr6
_chemical_formula_sum 'Cs2 Eu1 Br6'
_cell_volume 356.66327154
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Eu Eu2 1 0.00000000 0.00000000 0.00000000 1
Br Br3 1 0.25255688 0.74744312 0.25255688 1
Br Br4 1 0.25255688 0.25255688 0.74744312 1
Br Br5 1 0.74744312 0.74744312 0.25255688 1
Br Br6 1 0.74744312 0.25255688 0.74744312 1
Br Br7 1 0.74744312 0.25255688 0.25255688 1
Br Br8 1 0.25255688 0.74744312 0.74744312 1
| 0.058104
| null | null | 0.014001
| 5,989.730259
| 11.874494
|
[
4.920076628881836,
2.299421909331965,
3.982715575,
1.6937637011181637,
4.59884381866393,
-1.6276874505634826e-15,
0,
0,
0,
1.6264400976310278,
4.512434164652212,
3.9827155749999976,
1.626440097631028,
1.192915781671842,
2.0661907430063713,
1.626440097631028,
1.1929157816718419,
5.899240406993627,
4.987400232368972,
2.3858315633436837,
-3.8786006197786805e-16,
4.987400232368972,
5.705349946324055,
1.9165248319936266,
4.987400232368972,
5.705349946324054,
-1.916524831993629
] |
[
6.61384033,
0,
4.0498091951030873e-16,
-4.22396952172903e-16,
6.898265727995896,
-3.9827155750000025,
0,
0,
7.96543115
] |
[
55,
55,
63,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] |
alex<agm002257911>
|
Cs2EuBr6
|
P-3m1
|
Br-Cs-Eu
| 9
|
# generated using pymatgen
data_Cs2EuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61384033
_cell_length_b 7.96543115
_cell_length_c 7.96543115
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2EuBr6
_chemical_formula_sum 'Cs2 Eu1 Br6'
_cell_volume 363.41505447
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74390617 0.66666667 0.33333333 1
Cs Cs1 1 0.25609383 0.33333333 0.66666667 1
Eu Eu2 1 0.00000000 0.00000000 0.00000000 1
Br Br3 1 0.24591463 0.82707019 0.65414038 1
Br Br4 1 0.24591463 0.82707019 0.17292981 1
Br Br5 1 0.24591463 0.34585962 0.17292981 1
Br Br6 1 0.75408537 0.17292981 0.34585962 1
Br Br7 1 0.75408537 0.17292981 0.82707019 1
Br Br8 1 0.75408537 0.65414038 0.82707019 1
| 0.063095
| null | null | 0.0138
| 5,989.730259
| 11.174571
|
[
1.8396354963829598,
2.0224242658366993,
5.986010595959803,
3.2956088419809664,
3.6230649961291137,
0.6260277803135946,
0,
0,
0,
0.8408413700010584,
0.9243884599117987,
2.7360230271596837,
4.294402968362868,
4.721100802054013,
3.8760153491137137,
2.2998250483750944,
5.645489261965813,
-2.6141641302396526,
5.403041459170795,
2.822744630982906,
7.483426419760347
] |
[
5.670838579977664,
0,
-1.742776086531505,
-0.5355942416137378,
5.645489261965813,
-1.7427760869739,
0,
0,
10.097590549778802
] |
[
55,
55,
63,
35,
35,
35,
35
] |
[
1,
1,
1
] |
alex<agm001079633>
|
Cs2EuBr4
|
I4/mmm
|
Br-Cs-Eu
| 7
|
# generated using pymatgen
data_Cs2EuBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93259460
_cell_length_b 5.93259460
_cell_length_c 10.09759055
_cell_angle_alpha 107.08336918
_cell_angle_beta 107.08336918
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2EuBr4
_chemical_formula_sum 'Cs2 Eu1 Br4'
_cell_volume 323.27091113
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35823720 0.35823720 0.71647439 1
Cs Cs1 1 0.64176280 0.64176280 0.28352561 1
Eu Eu2 1 0.00000000 0.00000000 0.00000000 1
Br Br3 1 0.16373930 0.16373930 0.32747861 1
Br Br4 1 0.83626070 0.83626070 0.67252139 1
Br Br5 1 0.00000000 0.50000000 0.00000000 1
Br Br6 1 0.50000000 0.00000000 0.00000000 1
| 0.009416
| null | null | 0.021677
| 5,792.455807
| 10.301215
|
[
3.61199775,
5.0173119066279845,
2.6043704704256867,
1.2039992499999999,
3.492969935032467,
4.444696316800004,
1.20399925,
0.37280761684071245,
1.8602657448006066,
3.6119977500000005,
1.8971495884362304,
0.01993989842628795,
3.6119977500000005,
3.4834617641930676,
4.110604173556267,
1.2039992499999999,
4.687291058564567,
2.6572307138361055,
1.2039992499999999,
1.906657759275629,
0.35403204167002705,
3.6119977500000005,
0.7028284649041304,
1.8074055013901869,
4.742317061897,
3.8915908342710708,
0.7877557326268502,
0.07367993810299991,
1.4985286891976264,
3.676880482599443,
2.4816784381029993,
3.8915908342710708,
0.7877557326268501,
2.334318561897,
1.4985286891976264,
3.676880482599443,
3.61199775,
4.679281340952692,
-0.16321670361236032,
1.20399925,
0.7108381825160048,
4.627852918838653
] |
[
4.815997,
0,
2.948947655376628e-16,
-3.300496310718798e-16,
5.390119523468697,
-1.0214059447737076,
0,
0,
5.48604216
] |
[
12,
12,
12,
12,
1,
1,
1,
1,
1,
1,
1,
1,
44,
44
] |
[
1,
1,
1
] |
mp-643023
|
Mg2H4Ru
|
Cmcm
|
H-Mg-Ru
| 14
|
# generated using pymatgen
data_Mg2H4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81599700
_cell_length_b 5.48604216
_cell_length_c 5.48604216
_cell_angle_alpha 100.73009210
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2H4Ru
_chemical_formula_sum 'Mg4 H8 Ru2'
_cell_volume 142.41106804
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.93083500 0.64803200 1
Mg Mg1 1 0.25000000 0.64803200 0.93083500 1
Mg Mg2 1 0.25000000 0.06916500 0.35196800 1
Mg Mg3 1 0.75000000 0.35196800 0.06916500 1
H H4 1 0.75000000 0.64626800 0.86960800 1
H H5 1 0.25000000 0.86960800 0.64626800 1
H H6 1 0.25000000 0.35373200 0.13039200 1
H H7 1 0.75000000 0.13039200 0.35373200 1
H H8 1 0.98470100 0.72198600 0.27801400 1
H H9 1 0.01529900 0.27801400 0.72198600 1
H H10 1 0.51529900 0.72198600 0.27801400 1
H H11 1 0.48470100 0.27801400 0.72198600 1
Ru Ru12 1 0.75000000 0.86812200 0.13187800 1
Ru Ru13 1 0.25000000 0.13187800 0.86812200 1
| 0
| 0.8613
| null | -0.000001
| 5,564.303848
| 73.606522
|
[
4.067527132699219,
2.8761760181918907,
7.045163655,
1.3558423775664061,
0.9587253393972964,
2.3483878849999997,
2.0424979029458923,
2.863823800919096,
3.5377101422551696,
3.3808716073197314,
0.9710775566700913,
3.5377101422551696,
4.050058459506653,
2.8638238009190955,
4.6967757699999995,
3.380871607319733,
0.9710775566700918,
5.85584139774483,
2.0424979029458923,
2.863823800919096,
5.855841397744829,
1.3733110507589716,
0.9710775566700918,
4.69677577,
0,
0,
0
] |
[
4.067527132699218,
0,
2.3483878849999997,
1.355842377566407,
3.8349013575891875,
2.3483878849999997,
0,
0,
4.69677577
] |
[
12,
12,
1,
1,
1,
1,
1,
1,
44
] |
[
1,
1,
1
] |
mp-697030
|
Mg2H6Ru
|
Fm-3m
|
H-Mg-Ru
| 9
|
# generated using pymatgen
data_Mg2H6Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69677577
_cell_length_b 4.69677577
_cell_length_c 4.69677577
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2H6Ru
_chemical_formula_sum 'Mg2 H6 Ru1'
_cell_volume 73.26296388
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.25000000 0.25000000 0.25000000 1
Mg Mg1 1 0.75000000 0.75000000 0.75000000 1
H H2 1 0.74677900 0.25322100 0.25322100 1
H H3 1 0.74677900 0.25322100 0.74677900 1
H H4 1 0.74677900 0.74677900 0.25322100 1
H H5 1 0.25322100 0.74677900 0.74677900 1
H H6 1 0.25322100 0.74677900 0.25322100 1
H H7 1 0.25322100 0.25322100 0.74677900 1
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1
| 0
| 3.0681
| 75.06425
| 0
| 5,564.303848
| 77.761131
|
[
3.8698289115881517,
2.298801306042831,
6.6574819718946765,
2.027210663370545,
1.2042275322884146,
3.5174294635910677,
0.1989692504855496,
0.11819405542939922,
0.004856528321806412,
1.9814898431498884,
1.1770679126675412,
5.802010801362306,
2.1809736081043543,
1.2955676060360195,
8.67081397795419,
0.06708795557924357,
0.039852376792031345,
7.335531403961951,
0.08785186707772116,
0.05218679982771798,
2.6144648070929555,
3.9853817645556093,
2.367443371464156,
4.313293824883668,
4.12792001432385,
2.452115619828185,
9.835405792643453,
2.1209646619422786,
1.259920385716137,
1.2642541253298707
] |
[
4.0004201948660185,
0,
0.05924425836000095,
1.9135392179728095,
3.5130797595232424,
0.05924425836000095,
0,
0,
9.88750756
] |
[
20,
20,
57,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-676459
|
Ca2LaF7
|
Cm
|
Ca-F-La
| 10
|
# generated using pymatgen
data_Ca2LaF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00085886
_cell_length_b 4.00085886
_cell_length_c 9.88750756
_cell_angle_alpha 89.15153967
_cell_angle_beta 89.15153967
_cell_angle_gamma 61.41585102
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2LaF7
_chemical_formula_sum 'Ca2 La1 F7'
_cell_volume 138.95700643
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34564500 0.34564500 0.33451900 1
Ca Ca1 1 0.65721600 0.65721600 0.64836300 1
La La2 1 0.96635600 0.96635600 0.99991200 1
F F3 1 0.66494700 0.66494700 0.41721300 1
F F4 1 0.63121600 0.63121600 0.12747300 1
F F5 1 0.98865600 0.98865600 0.25823700 1
F F6 1 0.98514500 0.98514500 0.73575700 1
F F7 1 0.32610600 0.32610600 0.57183900 1
F F8 1 0.30200400 0.30200400 0.01363400 1
F F9 1 0.64136300 0.64136300 0.87643400 1
| 0.083187
| 5.7899
| null | 0
| 2,131.298303
| 67.551414
|
[
0,
0,
0,
-2.8401221670767057e-16,
2.1214527102455567,
2.048051882999438,
1.8372319400000001,
1.0607263551227781,
3.797820857000563,
1.8372319400000001,
1.0607263551227781,
1.528348827421609,
-2.8401221670767057e-16,
2.1214527102455567,
4.317523912578392
] |
[
3.6744638800000002,
0,
1.0408909020071259e-15,
-1.8372319400000012,
3.1821790653683344,
2.249960214612282e-16,
0,
0,
5.84587274
] |
[
41,
28,
28,
15,
15
] |
[
1,
1,
1
] |
alex<agm002232412>
|
Nb(NiP)2
|
P-3m1
|
Nb-Ni-P
| 5
|
# generated using pymatgen
data_Nb(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67446388
_cell_length_b 3.67446388
_cell_length_c 5.84587274
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb(NiP)2
_chemical_formula_sum 'Nb1 Ni2 P2'
_cell_volume 68.35463270
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.66666667 0.33333333 0.64965849 1
Ni Ni2 1 0.33333333 0.66666667 0.35034151 1
P P3 1 0.33333333 0.66666667 0.73855934 1
P P4 1 0.66666667 0.33333333 0.26144066 1
| 0.007094
| null | null | -0.000064
| 4,810.407471
| 184.068558
|
[
-1.50762918034035e-16,
2.4621453,
1.50762918034035e-16,
0,
0,
2.4621453,
2.4621453,
0,
1.50762918034035e-16,
2.4621453,
2.4621453,
2.4621453000000004,
0,
0,
0
] |
[
4.9242906,
0,
3.0152583606807e-16,
-3.0152583606807e-16,
4.9242906,
3.0152583606807e-16,
0,
0,
4.9242906
] |
[
58,
58,
58,
60,
8
] |
[
1,
1,
1
] |
alex<agm001108494>
|
Ce3NdO
|
Pm-3m
|
Ce-Nd-O
| 5
|
# generated using pymatgen
data_Ce3NdO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92429060
_cell_length_b 4.92429060
_cell_length_c 4.92429060
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3NdO
_chemical_formula_sum 'Ce3 Nd1 O1'
_cell_volume 119.40733990
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.50000000 0.00000000 1
Ce Ce1 1 0.00000000 0.00000000 0.50000000 1
Ce Ce2 1 0.50000000 0.00000000 0.00000000 1
Nd Nd3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.00000000 0.00000000 0.00000000 1
| 0.090402
| null | null | -0.000004
| 3,028.351362
| 95.936081
|
[
0,
0,
0,
2.4713610513542004,
1.5141483076100195,
4.092779266682382,
1.2452663914958717,
0.7629472019776014,
2.0147343577743357,
3.697455711212529,
2.2653494132424377,
6.170824175590428
] |
[
3.399046261972056,
0,
1.0293028216823819,
1.543675840736345,
3.028296615220039,
1.0293028216823819,
0,
0,
6.12695289
] |
[
58,
60,
8,
8
] |
[
1,
1,
1
] |
alex<agm001929574>
|
CeNdO2
|
R-3m
|
Ce-Nd-O
| 4
|
# generated using pymatgen
data_CeNdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55147572
_cell_length_b 3.55147572
_cell_length_c 6.12695289
_cell_angle_alpha 73.15258185
_cell_angle_beta 73.15258185
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeNdO2
_chemical_formula_sum 'Ce1 Nd1 O2'
_cell_volume 63.06668865
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.74806061 0.74806061 0.75581818 1
O O3 1 0.25193939 0.25193939 0.24418182 1
| 0.045456
| null | null | 0.004147
| 2,837.015673
| 132.110001
|
[
3.952220142591991,
2.3127390947801327,
3.6665397663841683,
1.2911076269334856,
3.76314034685615,
0.021510983357666928,
3.9522201425919916,
0.7252006260380087,
-0.04763584361583078,
-2.204444219416835,
5.350678815598274,
1.2769860935297745,
-1.5543122344752192e-15,
3.037939720818141,
3.7141756099999994,
0,
0,
0,
2.543322800225481,
4.528894734021332,
-2.658952020185451,
0.4397141357209822,
5.4757648291858665,
2.132122973794876,
1.8528114884974398,
1.5469847076149503,
5.751104003077349,
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2.437825108367726,
0.9486011531411134,
3.9352659820713045,
3.6380543332685567,
0.8766478636227686,
1.8528114884974398,
1.490955013203191,
2.0369283930773485,
5.6508071146070495,
0.6001146124504154,
2.1518265427968966
] |
[
6.991103692700639,
0,
-2.510950220344218,
-3.4955518463503226,
6.075879441636282,
-2.458700499827892,
0,
0,
7.42835122
] |
[
64,
64,
64,
64,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-676498
|
Gd2PbS4
|
I-42d
|
Gd-Pb-S
| 14
|
# generated using pymatgen
data_Gd2PbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42835122
_cell_length_b 7.42835122
_cell_length_c 7.42835122
_cell_angle_alpha 109.75644283
_cell_angle_beta 109.32879806
_cell_angle_gamma 109.32879806
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2PbS4
_chemical_formula_sum 'Gd4 Pb2 S8'
_cell_volume 315.53484105
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.11935731 0.62500000 0.24435731 1
Gd Gd1 1 0.88064269 0.12500000 0.50564269 1
Gd Gd2 1 0.61935731 0.49435731 0.37500000 1
Gd Gd3 1 0.38064269 0.75564269 0.87500000 1
Pb Pb4 1 0.50000000 0.25000000 0.75000000 1
Pb Pb5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.40123000 0.00890041 0.26351124 1
S S7 1 0.24538917 0.38771876 0.48648876 1
S S8 1 0.59877000 0.86228124 0.60767041 1
S S9 1 0.90123000 0.51351124 0.75890041 1
S S10 1 0.25461083 0.39232959 0.99109959 1
S S11 1 0.74538917 0.73648876 0.13771876 1
S S12 1 0.09877000 0.85767041 0.61228124 1
S S13 1 0.75461083 0.24109959 0.14232959 1
| 0.052683
| 0.9545
| null | 0.088738
| 2,271.170534
| 57.828533
|
[
3.8295609379158515,
2.4915764755065872,
10.89065171752147,
6.150815078467791,
5.0300273604708705,
5.439909786769495,
3.879214015592679,
7.321537673352792,
10.774056943455058,
6.101162000790963,
0.20006616262466576,
5.556504560835906,
2.2120531048601144,
2.979337516278092,
4.747273719618347,
7.768322911523527,
4.542266319699366,
11.583287784672617,
2.536220974411253,
0.8902598882357496,
3.986066502525708,
7.444155041972389,
6.631343947741708,
12.344495001765257,
2.690643126728258,
4.832331556079075,
3.6234542069836637,
7.289732889655386,
2.689272279898383,
12.7071072973073,
3.383397137664214,
2.7444212809520767,
6.7691586216958015,
2.870173447503278,
4.777182555025382,
7.974304713259457,
6.596978878719429,
4.777182555025382,
9.561402882595162,
7.110202568880365,
2.7444212809520767,
8.356256791031507
] |
[
7.16756812702446,
0,
3.0523821173238215,
2.812807889359183,
7.521603835977459,
3.3365883369671434,
0,
0,
9.94159105
] |
[
55,
55,
55,
55,
14,
14,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
mp-637251
|
Cs2SiSe4
|
C2/m
|
Cs-Se-Si
| 14
|
# generated using pymatgen
data_Cs2SiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79044732
_cell_length_b 8.69593205
_cell_length_c 9.94159105
_cell_angle_alpha 67.43723268
_cell_angle_beta 66.93277456
_cell_angle_gamma 63.38864374
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2SiSe4
_chemical_formula_sum 'Cs4 Si2 Se8'
_cell_volume 535.96715857
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40429353 0.33125601 0.86015693 1
Cs Cs1 1 0.59570647 0.66874399 0.13984307 1
Cs Cs2 1 0.15922048 0.97340113 0.70815791 1
Cs Cs3 1 0.84077952 0.02659887 0.29184209 1
Si Si4 1 0.15317449 0.39610402 0.29754700 1
Si Si5 1 0.84682551 0.60389598 0.70245300 1
Se Se6 1 0.30739798 0.11836038 0.26684366 1
Se Se7 1 0.69260202 0.88163962 0.73315634 1
Se Se8 1 0.12326717 0.64246026 0.11100540 1
Se Se9 1 0.87673283 0.35753974 0.88899460 1
Se Se10 1 0.32885391 0.36487182 0.45746639 1
Se Se11 1 0.15119213 0.63512818 0.54253361 1
Se Se12 1 0.67114609 0.63512818 0.54253361 1
Se Se13 1 0.84880787 0.36487182 0.45746639 1
| 0
| 1.9385
| null | 0.000013
| 3,645.914708
| 8.116504
|
[
3.251086558720128,
6.0277242300000005,
7.840560470194418,
0.7157840822173775,
2.00924141,
4.601419423702107,
3.9535666295193423,
6.0277242300000005,
12.356455162540339,
0.013304011418163265,
2.00924141,
0.0855247313561842,
2.5235650219693997,
6.0277242300000005,
3.163687190141451,
1.443305618968106,
2.00924141,
9.278292703755072,
2.347161656406953,
7.940786548859212,
2.029677698579468,
1.619708984530552,
0.0961790911407876,
10.412302195317055,
2.347161656406953,
4.114661911140788,
2.0296776985794676,
1.6197089845305517,
3.9223037288592124,
10.412302195317055,
0.7680516887884891,
6.0277242300000005,
4.937421828974985,
3.1988189521490167,
2.00924141,
7.5045580649215395
] |
[
3.966870640937506,
0,
-0.6170754461034774,
-4.921222122941629e-16,
8.03696564,
4.921222122941629e-16,
0,
0,
13.05905534
] |
[
55,
55,
55,
55,
14,
14,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm002319800>
|
Cs2SiSe3
|
Cmcm
|
Cs-Se-Si
| 12
|
# generated using pymatgen
data_Cs2SiSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01457903
_cell_length_b 8.03696564
_cell_length_c 13.05905534
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.84190876
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2SiSe3
_chemical_formula_sum 'Cs4 Si2 Se6'
_cell_volume 416.34361905
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81955951 0.75000000 0.63911901 1
Cs Cs1 1 0.18044049 0.25000000 0.36088099 1
Cs Cs2 1 0.99664622 0.75000000 0.99329245 1
Cs Cs3 1 0.00335378 0.25000000 0.00670755 1
Si Si4 1 0.63616015 0.75000000 0.27232031 1
Si Si5 1 0.36383985 0.25000000 0.72767969 1
Se Se6 1 0.59169100 0.98803291 0.18338200 1
Se Se7 1 0.40830900 0.01196709 0.81661800 1
Se Se8 1 0.59169100 0.51196709 0.18338200 1
Se Se9 1 0.40830900 0.48803291 0.81661800 1
Se Se10 1 0.19361652 0.75000000 0.38723305 1
Se Se11 1 0.80638348 0.25000000 0.61276695 1
| 0.071242
| null | null | -0
| 3,905.642579
| 15.812354
|
[
0.5138618109837018,
6.210704159544987,
1.3426238515970796,
-1.0073733208221978,
5.4871427022231405,
-2.6320762131394027,
3.6838200006263415,
2.449436657526395,
0.9566611858391738,
2.2635082877965274,
3.433130411503188,
-2.754345048059154,
2.6755297473439255,
5.404622851684888,
-1.6778107981988508,
1.450707922086531,
3.644672805279757,
3.7904257865955318,
0.993316783094596,
1.9876681710065396,
-1.4732802285039308,
4.064438713045304,
1.9876681710065391,
6.019775351621776
] |
[
5.7875793752630695,
0,
-2.2150775975543646,
-1.2080666268214753,
6.580315200081399,
-3.156449914465805,
0,
0,
8.66846466660282
] |
[
55,
55,
55,
14,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm003559048>
|
Cs3SiSe4
|
Imm2
|
Cs-Se-Si
| 8
|
# generated using pymatgen
data_Cs3SiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19698667
_cell_length_b 7.39750966
_cell_length_c 8.66846467
_cell_angle_alpha 115.25773774
_cell_angle_beta 110.94332479
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3SiSe4
_chemical_formula_sum 'Cs3 Si1 Se4'
_cell_volume 330.13064495
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71420309 0.37223698 0.42840618 1
Cs Cs1 1 0.00000000 0.83387232 0.00000000 1
Cs Cs2 1 0.28579691 0.94383080 0.57159382 1
Si Si3 1 0.50000000 0.52172735 0.00000000 1
Se Se4 1 0.36627160 0.55387511 0.73254320 1
Se Se5 1 0.63372840 0.82133191 0.26745680 1
Se Se6 1 0.76532007 0.30206276 0.00000000 1
Se Se7 1 0.23467993 0.30206276 0.00000000 1
| 0.053824
| null | null | -0
| 4,067.208993
| 10.339719
|
[
1.8346375293992538,
7.283931411776759e-19,
6.257830556732579,
3.7407752412295148,
1.3449343839748338,
3.7194044256976695,
3.8675942266638135,
3.730427794652116,
5.334330556481795,
3.7666888335532547,
1.9237847695775243,
5.493601106815511,
3.6877092101645506,
0.43816043244596015,
2.1463650022524092,
1.5914806350765032,
2.5463515842913322,
1.3666829256908666,
2.0347172874125974,
3.763544888143009,
5.219912574044889,
1.9043771216822232,
1.3118172904839402,
3.732491941337627,
2.3476137740183174,
2.5290105943356167,
1.3785562663575437,
0.25138519893027017,
4.637201746180989,
6.806039513130107,
0.17240557554156602,
3.1515774090494237,
3.4588034085670043
] |
[
3.6692750587985077,
0,
0.10133046679694913,
0.2698193502963128,
5.075362178626948,
2.6439087252514604,
0,
0,
6.207165323334105
] |
[
19,
13,
13,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm003535538>
|
K(AlH4)2
|
C2/m
|
Al-H-K
| 11
|
# generated using pymatgen
data_K(AlH4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67067396
_cell_length_b 5.72907995
_cell_length_c 6.20716532
_cell_angle_alpha 62.51675310
_cell_angle_beta 88.41812545
_cell_angle_gamma 86.57062775
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(AlH4)2
_chemical_formula_sum 'K1 Al2 H8'
_cell_volume 115.59541826
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Al Al1 1 0.00000000 0.26499279 0.47001442 1
Al Al2 1 0.00000000 0.73500721 0.52998558 1
H H3 1 0.00132440 0.91366913 0.70728703 1
H H4 1 0.00132440 0.62095616 0.29271297 1
H H5 1 0.60316139 0.49829165 0.00000000 1
H H6 1 0.50000000 0.74153229 0.51693543 1
H H7 1 0.50000000 0.25846771 0.48306457 1
H H8 1 0.39683861 0.50170835 1.00000000 1
H H9 1 0.99867560 0.37904384 0.70728703 1
H H10 1 0.99867560 0.08633087 0.29271297 1
| 0.085805
| null | null | 0.000048
| 3,604.834221
| 38.067974
|
[
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[
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0,
5.64279567
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[
19,
19,
13,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm003470527>
|
K2AlH5
|
I4mm
|
Al-H-K
| 8
|
# generated using pymatgen
data_K2AlH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64279567
_cell_length_b 5.64279567
_cell_length_c 5.64279567
_cell_angle_alpha 96.54030395
_cell_angle_beta 116.29857855
_cell_angle_gamma 116.29857855
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2AlH5
_chemical_formula_sum 'K2 Al1 H5'
_cell_volume 133.21583502
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24673591 0.74673591 1
K K1 1 0.50000000 0.74673591 0.24673591 1
Al Al2 1 0.00000000 0.96977924 0.96977924 1
H H3 1 0.40387159 0.21793864 0.21793864 1
H H4 1 0.00000000 0.81406705 0.21793864 1
H H5 1 1.00000000 0.21793864 0.81406705 1
H H6 1 0.59612841 0.81406705 0.81406705 1
H H7 1 0.00000000 0.74976014 0.74976014 1
| 0.016382
| null | null | 0
| 5,609.502758
| 19.799414
|
[
1.8455619649999997,
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0,
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0,
0,
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0,
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2.1310713945977686,
7.321607639044,
1.8455619649999997,
1.065535697298884,
0.8384363609560014
] |
[
3.69112393,
0,
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3.1966070918966527,
2.260161553065349e-16,
0,
0,
8.160044
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[
68,
68,
6,
7,
7,
8,
8
] |
[
1,
1,
1
] |
mp-6574
|
Er2C(NO)2
|
P-3m1
|
C-Er-N-O
| 7
|
# generated using pymatgen
data_Er2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69112393
_cell_length_b 3.69112393
_cell_length_c 8.16004400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2C(NO)2
_chemical_formula_sum 'Er2 C1 N2 O2'
_cell_volume 96.28095449
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.33333333 0.66666667 0.17630400 1
Er Er1 1 0.66666667 0.33333333 0.82369600 1
C C2 1 0.00000000 0.00000000 0.50000000 1
N N3 1 0.00000000 0.00000000 0.34857000 1
N N4 1 0.00000000 0.00000000 0.65143000 1
O O5 1 0.66666667 0.33333333 0.10274900 1
O O6 1 0.33333333 0.66666667 0.89725100 1
| 0
| 4.0097
| null | 0
| 2,639.38327
| 94.919838
|
[
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1.88586008688871,
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1.1548140951942931,
2.753170266138495,
1.1097378691523514,
4.245634179480312
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[
3.369299352986826,
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6.708260872457327,
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[
68,
68,
68,
68,
68,
68,
6,
6,
7,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004595935>
|
Er6C2NO3
|
C2/m
|
C-Er-N-O
| 12
|
# generated using pymatgen
data_Er6C2NO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45770660
_cell_length_b 6.88660361
_cell_length_c 7.69462054
_cell_angle_alpha 102.72805549
_cell_angle_beta 102.98426010
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er6C2NO3
_chemical_formula_sum 'Er6 C2 N1 O3'
_cell_volume 173.91488338
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.33515194 0.91134602 0.67030388 1
Er Er1 1 0.66828686 0.57811711 0.33657371 1
Er Er2 1 0.66484806 0.08865398 0.32969612 1
Er Er3 1 0.00266790 0.24468182 0.00533580 1
Er Er4 1 0.99733210 0.75531818 0.99466420 1
Er Er5 1 0.33171314 0.42188289 0.66342629 1
C C6 1 0.83530440 0.67039238 0.67060880 1
C C7 1 0.16469560 0.32960762 0.32939120 1
N N8 1 0.50000000 0.00000000 1.00000000 1
O O9 1 0.50000000 0.50000000 1.00000000 1
O O10 1 0.83431173 0.16542855 0.66862347 1
O O11 1 0.16568827 0.83457145 0.33137653 1
| 0
| null | null | -0.000228
| 2,894.720609
| 140.557587
|
[
1.5847457605586694,
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10.16352593,
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0,
0,
5.081762965,
0,
0,
0
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[
6.371603870000001,
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3.901482142415194e-16,
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0,
10.16352593
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[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
40,
13
] |
[
1,
1,
1
] |
mp-1028197
|
Mg14ZrAl
|
P-6m2
|
Al-Mg-Zr
| 16
|
# generated using pymatgen
data_Mg14ZrAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37160387
_cell_length_b 6.37160387
_cell_length_c 10.16352593
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14ZrAl
_chemical_formula_sum 'Mg14 Zr1 Al1'
_cell_volume 357.33253952
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50085329 0.00170657 0.00000000 1
Mg Mg1 1 0.49747983 0.99495966 0.50000000 1
Mg Mg2 1 0.99829343 0.49914671 0.00000000 1
Mg Mg3 1 0.00504034 0.50252017 0.50000000 1
Mg Mg4 1 0.50085329 0.49914671 0.00000000 1
Mg Mg5 1 0.49747983 0.50252017 0.50000000 1
Mg Mg6 1 0.16247054 0.83752946 0.75106320 1
Mg Mg7 1 0.16247054 0.83752946 0.24893680 1
Mg Mg8 1 0.67505892 0.83752946 0.75106320 1
Mg Mg9 1 0.67505892 0.83752946 0.24893680 1
Mg Mg10 1 0.16247054 0.32494108 0.75106320 1
Mg Mg11 1 0.16247054 0.32494108 0.24893680 1
Mg Mg12 1 0.66666667 0.33333333 0.74381406 1
Mg Mg13 1 0.66666667 0.33333333 0.25618594 1
Zr Zr14 1 0.00000000 0.00000000 0.50000000 1
Al Al15 1 0.00000000 0.00000000 0.00000000 1
| 0.097676
| 0
| null | 0.000034
| 947.267416
| 41.632668
|
[
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[
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[
68,
68,
68,
68,
6,
6,
7,
8
] |
[
1,
1,
1
] |
alex<agm004871461>
|
Er4C2NO
|
I-4m2
|
C-Er-N-O
| 8
|
# generated using pymatgen
data_Er4C2NO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90386128
_cell_length_b 4.90386128
_cell_length_c 6.03561665
_cell_angle_alpha 113.96908105
_cell_angle_beta 113.96908105
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er4C2NO
_chemical_formula_sum 'Er4 C2 N1 O1'
_cell_volume 118.79918237
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.49513196 0.99513196 0.99026393 1
Er Er1 1 0.00486804 0.50486804 0.00973607 1
Er Er2 1 0.74946279 0.74946279 0.49892559 1
Er Er3 1 0.25053721 0.25053721 0.50107441 1
C C4 1 0.75000000 0.25000000 0.50000000 1
C C5 1 0.00000000 0.00000000 0.00000000 1
N N6 1 0.25000000 0.75000000 0.50000000 1
O O7 1 0.50000000 0.50000000 0.00000000 1
| 0.099178
| null | null | 0.000008
| 2,905.727298
| 147.615189
|
[
1.2048579185622463,
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4.160973624026591,
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] |
[
5.911189459489551,
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4.9974125513635315,
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0,
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[
68,
68,
68,
68,
68,
68,
6,
6,
7,
8,
8
] |
[
1,
1,
1
] |
alex<agm004581458>
|
Er6C2NO2
|
C2/m
|
C-Er-N-O
| 11
|
# generated using pymatgen
data_Er6C2NO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99732421
_cell_length_b 6.03255469
_cell_length_c 6.03255469
_cell_angle_alpha 119.85947408
_cell_angle_beta 99.72230466
_cell_angle_gamma 99.72230466
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er6C2NO2
_chemical_formula_sum 'Er6 C2 N1 O2'
_cell_volume 178.20560108
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.26754147 0.24327394 0.24327394 1
Er Er1 1 0.25879571 0.92816201 0.58534904 1
Er Er2 1 0.73245853 0.75672606 0.75672606 1
Er Er3 1 0.25879571 0.58534904 0.92816201 1
Er Er4 1 0.74120429 0.07183799 0.41465096 1
Er Er5 1 0.74120429 0.41465096 0.07183799 1
C C6 1 0.50000000 0.66732062 0.33267938 1
C C7 1 0.50000000 0.33267938 0.66732062 1
N N8 1 0.50000000 0.00000000 0.00000000 1
O O9 1 0.00000000 0.16737440 0.83262560 1
O O10 1 0.00000000 0.83262560 0.16737440 1
| 0.013333
| null | null | -0.000091
| 2,930.408738
| 125.417572
|
[
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3.249190439851537,
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[
4.441912289346144,
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0,
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] |
[
68,
68,
68,
68,
6,
7,
7,
8
] |
[
1,
1,
1
] |
alex<agm004811773>
|
Er4CN2O
|
I4/mmm
|
C-Er-N-O
| 8
|
# generated using pymatgen
data_Er4CN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86161244
_cell_length_b 4.86161244
_cell_length_c 5.98049805
_cell_angle_alpha 113.98236734
_cell_angle_beta 113.98236734
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er4CN2O
_chemical_formula_sum 'Er4 C1 N2 O1'
_cell_volume 115.66496093
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 1.00000000 0.00000000 1
Er Er1 1 0.00000000 0.50000000 0.00000000 1
Er Er2 1 0.74624371 0.74624371 0.49248742 1
Er Er3 1 0.25375629 0.25375629 0.50751258 1
C C4 1 0.50000000 0.50000000 0.00000000 1
N N5 1 0.75000000 0.25000000 0.50000000 1
N N6 1 0.25000000 0.75000000 0.50000000 1
O O7 1 0.00000000 0.00000000 0.00000000 1
| 0.06792
| null | null | 0.000002
| 2,899.104625
| 160.973709
|
[
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[
5.156975667784966,
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0,
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[
56,
56,
11,
75,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6798
|
Ba2NaReO6
|
Fm-3m
|
Ba-Na-O-Re
| 10
|
# generated using pymatgen
data_Ba2NaReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95476258
_cell_length_b 5.95476258
_cell_length_c 5.95476258
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NaReO6
_chemical_formula_sum 'Ba2 Na1 Re1 O6'
_cell_volume 149.30637580
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Na Na2 1 0.00000000 0.00000000 0.00000000 1
Re Re3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.72606000 0.27394000 0.27394000 1
O O5 1 0.27394000 0.72606000 0.27394000 1
O O6 1 0.72606000 0.27394000 0.72606000 1
O O7 1 0.72606000 0.72606000 0.27394000 1
O O8 1 0.27394000 0.72606000 0.72606000 1
O O9 1 0.27394000 0.27394000 0.72606000 1
| 0.003301
| 1.8688
| null | -0
| 2,251.76642
| 104.610344
|
[
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2.9583903785476644,
5.1725199165287945,
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0,
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[
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0,
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[
56,
56,
11,
75,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002304572>
|
Ba2NaReO6
|
C2/m
|
Ba-Na-O-Re
| 10
|
# generated using pymatgen
data_Ba2NaReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94126359
_cell_length_b 5.95344646
_cell_length_c 5.96606800
_cell_angle_alpha 60.48805338
_cell_angle_beta 60.20715908
_cell_angle_gamma 60.07601753
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NaReO6
_chemical_formula_sum 'Ba2 Na1 Re1 O6'
_cell_volume 150.08202481
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24981898 0.25157433 0.24859439 1
Ba Ba1 1 0.75018102 0.74842567 0.75140561 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Re Re3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.20322918 0.24597844 0.79879230 1
O O5 1 0.22154440 0.82082298 0.73118203 1
O O6 1 0.77845560 0.17917702 0.26881797 1
O O7 1 0.79677082 0.75402156 0.20120770 1
O O8 1 0.74844426 0.24634818 0.80247334 1
O O9 1 0.25155574 0.75365182 0.19752666 1
| 0
| null | null | 0
| 2,251.76642
| 86.433167
|
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[
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[
56,
11,
11,
75,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm005177897>
|
BaNa2ReO5
|
Immm
|
Ba-Na-O-Re
| 9
|
# generated using pymatgen
data_BaNa2ReO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89627656
_cell_length_b 5.90908853
_cell_length_c 6.67620546
_cell_angle_alpha 116.26659460
_cell_angle_beta 106.96594333
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNa2ReO5
_chemical_formula_sum 'Ba1 Na2 Re1 O5'
_cell_volume 130.33616650
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.00000000 1
Na Na1 1 0.22226870 0.22226870 0.44453740 1
Na Na2 1 0.77773130 0.77773130 0.55546260 1
Re Re3 1 0.50000000 0.00000000 0.00000000 1
O O4 1 0.62038960 0.88818417 0.24077920 1
O O5 1 0.37961040 0.11181583 0.75922080 1
O O6 1 0.37961040 0.64740497 0.75922080 1
O O7 1 0.62038960 0.35259503 0.24077920 1
O O8 1 0.00000000 0.00000000 0.00000000 1
| 0.081292
| null | null | 0.007499
| 2,209.789057
| 81.882072
|
[
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[
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[
56,
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56,
56,
11,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004703930>
|
Ba4Na(ReO4)3
|
Im-3m
|
Ba-Na-O-Re
| 20
|
# generated using pymatgen
data_Ba4Na(ReO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13565246
_cell_length_b 7.13565246
_cell_length_c 7.13565246
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Na(ReO4)3
_chemical_formula_sum 'Ba4 Na1 Re3 O12'
_cell_volume 279.69144249
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.00000000 0.00000000 1
Ba Ba1 1 1.00000000 0.00000000 0.50000000 1
Ba Ba2 1 0.50000000 0.50000000 0.50000000 1
Ba Ba3 1 1.00000000 0.50000000 0.00000000 1
Na Na4 1 0.00000000 0.00000000 0.00000000 1
Re Re5 1 0.50000000 0.50000000 0.00000000 1
Re Re6 1 0.50000000 0.00000000 0.50000000 1
Re Re7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.25000000 0.75000000 0.50000000 1
O O9 1 0.72895786 0.72895786 0.00000000 1
O O10 1 0.27104214 0.27104214 0.00000000 1
O O11 1 0.75000000 0.25000000 0.50000000 1
O O12 1 0.72895786 0.00000000 0.72895786 1
O O13 1 0.27104214 0.00000000 0.27104214 1
O O14 1 0.75000000 0.50000000 0.25000000 1
O O15 1 0.25000000 0.50000000 0.75000000 1
O O16 1 0.50000000 0.25000000 0.75000000 1
O O17 1 0.00000000 0.27104214 0.27104214 1
O O18 1 0.50000000 0.75000000 0.25000000 1
O O19 1 0.00000000 0.72895786 0.72895786 1
| 0.062082
| null | null | -0
| 2,429.753477
| 135.180557
|
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[
5.47871781,
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[
20,
20,
30,
30,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm005059157>
|
CaZnSiO4
|
Cmcm
|
Ca-O-Si-Zn
| 14
|
# generated using pymatgen
data_CaZnSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47871781
_cell_length_b 5.47871781
_cell_length_c 6.32112309
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.07741715
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZnSiO4
_chemical_formula_sum 'Ca2 Zn2 Si2 O8'
_cell_volume 174.55353107
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ca Ca1 1 0.50000000 0.50000000 1.00000000 1
Zn Zn2 1 0.84222283 0.15777717 0.75000000 1
Zn Zn3 1 0.15777717 0.84222283 0.25000000 1
Si Si4 1 0.13925156 0.86074844 0.75000000 1
Si Si5 1 0.86074844 0.13925156 0.25000000 1
O O6 1 0.76027763 0.80919147 0.25000000 1
O O7 1 0.19080853 0.23972237 0.25000000 1
O O8 1 0.75709585 0.24290415 0.03642028 1
O O9 1 0.75709585 0.24290415 0.46357972 1
O O10 1 0.24290415 0.75709585 0.96357972 1
O O11 1 0.24290415 0.75709585 0.53642028 1
O O12 1 0.23972237 0.19080853 0.75000000 1
O O13 1 0.80919147 0.76027763 0.75000000 1
| 0.059118
| null | null | -0
| 1,237.426109
| 110.320007
|
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[
5.549942040806591,
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[
11,
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44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-667958
|
NaNd2RuO6
|
P2_1/c
|
Na-Nd-O-Ru
| 20
|
# generated using pymatgen
data_NaNd2RuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55075660
_cell_length_b 5.97788400
_cell_length_c 8.01638598
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.98158559
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNd2RuO6
_chemical_formula_sum 'Na2 Nd4 Ru2 O12'
_cell_volume 265.95891426
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na1 1 0.50000000 0.50000000 0.50000000 1
Nd Nd2 1 0.02176794 0.42752358 0.24585804 1
Nd Nd3 1 0.47823206 0.92752358 0.25414196 1
Nd Nd4 1 0.97823206 0.57247642 0.75414196 1
Nd Nd5 1 0.52176794 0.07247642 0.74585804 1
Ru Ru6 1 0.50000000 0.50000000 0.00000000 1
Ru Ru7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.16410421 0.71958670 0.42845231 1
O O9 1 0.33589579 0.21958670 0.07154769 1
O O10 1 0.83589579 0.28041330 0.57154769 1
O O11 1 0.66410421 0.78041330 0.92845231 1
O O12 1 0.87712913 0.05269221 0.27013783 1
O O13 1 0.62287087 0.55269221 0.22986217 1
O O14 1 0.12287087 0.94730779 0.72986217 1
O O15 1 0.37712913 0.44730779 0.77013783 1
O O16 1 0.79204062 0.32661024 0.94774496 1
O O17 1 0.70795938 0.82661024 0.55225504 1
O O18 1 0.20795938 0.67338976 0.05225504 1
O O19 1 0.29204062 0.17338976 0.44774496 1
| 0
| null | null | null | 3,465.514803
| 109.69706
|
[
0,
0,
0,
0,
0,
3.51929319,
2.2196381140500877e-16,
3.4653620689249416,
1.3543297390794276,
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0.8796428466639243,
5.0758132206595805,
1.4775054220417305,
4.318400256723487,
1.9627731593404212
] |
[
6.002183170000001,
0,
1.7002801110221532e-15,
-3.0010915850000024,
5.198043103387412,
3.6752772035183073e-16,
0,
0,
7.03858638
] |
[
11,
60,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004876767>
|
NaNd(RuO4)2
|
P-3m1
|
Na-Nd-O-Ru
| 12
|
# generated using pymatgen
data_NaNd(RuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00218317
_cell_length_b 6.00218317
_cell_length_c 7.03858638
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNd(RuO4)2
_chemical_formula_sum 'Na1 Nd1 Ru2 O8'
_cell_volume 219.60112750
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nd Nd1 1 0.00000000 0.00000000 0.50000000 1
Ru Ru2 1 0.66666667 0.33333333 0.80758498 1
Ru Ru3 1 0.33333333 0.66666667 0.19241502 1
O O4 1 0.33333333 0.66666667 0.94503150 1
O O5 1 0.83077422 0.66154845 0.72114100 1
O O6 1 0.83077422 0.16922578 0.72114100 1
O O7 1 0.66666667 0.33333333 0.05496850 1
O O8 1 0.16922578 0.83077422 0.27885900 1
O O9 1 0.16922578 0.33845155 0.27885900 1
O O10 1 0.66154845 0.83077422 0.27885900 1
O O11 1 0.33845155 0.16922578 0.72114100 1
| 0.091854
| null | null | 0.018241
| 4,302.180918
| 19.848413
|
[
2.05988793,
2.119313965,
2.1193139650000004,
2.05988793,
0,
1.2613175800383836e-16,
-1.2977055318127678e-16,
2.119313965,
1.2977055318127678e-16,
0,
0,
2.119313965
] |
[
4.11977586,
0,
2.522635160076767e-16,
-2.5954110636255356e-16,
4.23862793,
2.5954110636255356e-16,
0,
0,
4.23862793
] |
[
12,
40,
13,
13
] |
[
1,
1,
1
] |
alex<agm003169199>
|
MgZrAl2
|
P4/mmm
|
Al-Mg-Zr
| 4
|
# generated using pymatgen
data_MgZrAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11977586
_cell_length_b 4.23862793
_cell_length_c 4.23862793
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZrAl2
_chemical_formula_sum 'Mg1 Zr1 Al2'
_cell_volume 74.01575602
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Zr Zr1 1 0.50000000 0.00000000 0.00000000 1
Al Al2 1 0.00000000 0.50000000 0.00000000 1
Al Al3 1 1.00000000 0.00000000 0.50000000 1
| 0.062996
| null | null | 0.000132
| 1,789.45224
| 83.564209
|
[
2.5037064273273386,
3.0981216784129644,
2.4901813125288936,
5.475331322056972,
0.11026862513039709,
5.44575337957855,
5.36378679100874,
2.643051372858109,
5.19228009882161,
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4.22936332564506
] |
[
5.585001036631824,
0,
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0.030252315704302247,
0,
0,
5.58508297
] |
[
55,
48,
7,
7,
7,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6628
|
CsCd(NO2)3
|
R3
|
Cd-Cs-N-O
| 11
|
# generated using pymatgen
data_CsCd(NO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58508297
_cell_length_b 5.58508297
_cell_length_c 5.58508297
_cell_angle_alpha 90.31035143
_cell_angle_beta 89.68964857
_cell_angle_gamma 89.68964857
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCd(NO2)3
_chemical_formula_sum 'Cs1 Cd1 N3 O6'
_cell_volume 174.20864618
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44527000 0.55473000 0.55473000 1
Cd Cd1 1 0.98025600 0.01974400 0.01974400 1
N N2 1 0.52675200 0.04218600 0.06770600 1
N N3 1 0.95781400 0.06770600 0.47324800 1
N N4 1 0.93229400 0.47324800 0.04218600 1
O O5 1 0.75919000 0.06557600 0.57822600 1
O O6 1 0.42177400 0.24081000 0.06557600 1
O O7 1 0.93575900 0.60598700 0.85807800 1
O O8 1 0.14192200 0.06424100 0.60598700 1
O O9 1 0.39401300 0.85807800 0.06424100 1
O O10 1 0.93442400 0.57822600 0.24081000 1
| 0.084184
| 2.4366
| null | 0
| 2,641.50331
| 18.81666
|
[
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5.448278508587144,
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3.5613208588609107,
2.3451040859254673,
4.481327665174948,
6.128930054688407,
3.9959119659636686,
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4.471031320090223,
0.6105619193952109,
5.004802895828792,
5.974723839913308,
3.0324118816366754,
2.266210802608249
] |
[
5.152039500820867,
0,
0.2433190118043854,
1.9706022169009543,
4.6902081718509345,
1.8623751985455104,
0,
0,
6.85696112
] |
[
30,
30,
29,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6278
|
Zn2Cu(AsO4)2
|
P-1
|
As-Cu-O-Zn
| 13
|
# generated using pymatgen
data_Zn2Cu(AsO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15778200
_cell_length_b 5.41754254
_cell_length_c 6.85696112
_cell_angle_alpha 69.89342085
_cell_angle_beta 87.29606086
_cell_angle_gamma 67.69375731
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2Cu(AsO4)2
_chemical_formula_sum 'Zn2 Cu1 As2 O8'
_cell_volume 165.69255335
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.22708600 0.25596600 0.18897000 1
Zn Zn1 1 0.77291400 0.74403400 0.81103000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
As As3 1 0.86374300 0.85196900 0.27635500 1
As As4 1 0.13625700 0.14803100 0.72364500 1
O O5 1 0.26692400 0.29710400 0.49248600 1
O O6 1 0.73307600 0.70289600 0.50751400 1
O O7 1 0.37204900 0.81107400 0.84862900 1
O O8 1 0.62795100 0.18892600 0.15137100 1
O O9 1 0.08761400 0.35345900 0.87748100 1
O O10 1 0.18197400 0.86982200 0.33449800 1
O O11 1 0.81802600 0.13017800 0.66550200 1
O O12 1 0.91238600 0.64654100 0.12251900 1
| 0
| 0.4821
| null | 0.006035
| 2,133.075986
| 98.463776
|
[
1.2439977580674386,
3.6844750542797047,
5.435270913462029,
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1.3931194556437088,
2.8812013868311714,
4.339904934413962,
2.6590377148437825,
1.830606015201463,
3.9853612190176313,
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1.3682607031782812,
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1.6731142433169857,
3.3531541844999286,
0.8536637267598157,
3.0396840046626985,
2.0517414887279446,
2.058751324884254,
4.670398525806501,
3.9127227441635624
] |
[
5.4155227592473585,
0,
0.160889794294082,
0.1683799332340419,
6.343512769123487,
0.7186737943694097,
0,
0,
6.38631334
] |
[
30,
30,
30,
30,
29,
29,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004975537>
|
Zn2CuAsO6
|
C2/c
|
As-Cu-O-Zn
| 20
|
# generated using pymatgen
data_Zn2CuAsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41791217
_cell_length_b 6.38631334
_cell_length_c 6.38631334
_cell_angle_alpha 83.53862214
_cell_angle_beta 88.29829992
_cell_angle_gamma 88.29829992
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2CuAsO6
_chemical_formula_sum 'Zn4 Cu2 As2 O12'
_cell_volume 219.39181801
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.21165055 0.58082567 0.78038675 1
Zn Zn1 1 0.28834945 0.21961325 0.41917433 1
Zn Zn2 1 0.78834945 0.41917433 0.21961325 1
Zn Zn3 1 0.71165055 0.78038675 0.58082567 1
Cu Cu4 1 0.25000000 0.08540218 0.91459782 1
Cu Cu5 1 0.75000000 0.91459782 0.08540218 1
As As6 1 0.25000000 0.74561366 0.25438634 1
As As7 1 0.75000000 0.25438634 0.74561366 1
O O8 1 0.14415124 0.80360052 0.97357688 1
O O9 1 0.35584876 0.02642312 0.19639948 1
O O10 1 0.85584876 0.19639948 0.02642312 1
O O11 1 0.64415124 0.97357688 0.80360052 1
O O12 1 0.43036052 0.33434505 0.85479159 1
O O13 1 0.06963948 0.14520841 0.66565495 1
O O14 1 0.56963948 0.66565495 0.14520841 1
O O15 1 0.93036052 0.85479159 0.33434505 1
O O16 1 0.85726596 0.52082007 0.73624799 1
O O17 1 0.64273404 0.26375201 0.47917993 1
O O18 1 0.14273404 0.47917993 0.26375201 1
O O19 1 0.35726596 0.73624799 0.52082007 1
| 0.035875
| null | null | -0
| 1,893.2162
| 111.917435
|
[
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7.0769012548053105,
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2.284087945,
5.00098651519469
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[
4.56817589,
0,
2.797200990815306e-16,
-2.797200990815306e-16,
4.56817589,
2.797200990815306e-16,
0,
0,
12.07788777
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[
56,
56,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
17,
17,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-642834
|
BaH5ClO3
|
P4/nmm
|
Ba-Cl-H-O
| 20
|
# generated using pymatgen
data_BaH5ClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56817589
_cell_length_b 4.56817589
_cell_length_c 12.07788777
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaH5ClO3
_chemical_formula_sum 'Ba2 H10 Cl2 O6'
_cell_volume 252.04415126
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82569635 1
Ba Ba1 1 0.50000000 0.00000000 0.17430365 1
H H2 1 0.18011698 0.00000000 0.64182644 1
H H3 1 0.81988302 0.00000000 0.64182644 1
H H4 1 0.50000000 0.68011698 0.64182644 1
H H5 1 0.50000000 0.31988302 0.64182644 1
H H6 1 0.31988302 0.50000000 0.35817356 1
H H7 1 0.68011698 0.50000000 0.35817356 1
H H8 1 0.00000000 0.81988302 0.35817356 1
H H9 1 0.00000000 0.18011698 0.35817356 1
H H10 1 0.50000000 0.00000000 0.50542234 1
H H11 1 0.00000000 0.50000000 0.49457766 1
Cl Cl12 1 0.50000000 0.00000000 0.90953407 1
Cl Cl13 1 0.00000000 0.50000000 0.09046593 1
O O14 1 0.00000000 0.00000000 0.69149432 1
O O15 1 0.50000000 0.50000000 0.69149432 1
O O16 1 0.50000000 0.50000000 0.30850568 1
O O17 1 0.00000000 0.00000000 0.30850568 1
O O18 1 0.50000000 0.00000000 0.58593865 1
O O19 1 0.00000000 0.50000000 0.41406135 1
| 0.051696
| 4.9758
| null | null | 1,780.206107
| 20.400661
|
[
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0,
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0
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[
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6.21896839
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[
65,
65,
65,
65,
1,
6,
6,
8
] |
[
1,
1,
1
] |
alex<agm004811630>
|
Tb4HC2O
|
P2/m
|
C-H-O-Tb
| 8
|
# generated using pymatgen
data_Tb4HC2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58193099
_cell_length_b 6.10052665
_cell_length_c 6.21896839
_cell_angle_alpha 109.37201618
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb4HC2O
_chemical_formula_sum 'Tb4 H1 C2 O1'
_cell_volume 128.20110120
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.73734017 0.75194442 1
Tb Tb1 1 0.50000000 0.26265983 0.24805558 1
Tb Tb2 1 0.00000000 0.26529652 0.76534890 1
Tb Tb3 1 0.00000000 0.73470348 0.23465110 1
H H4 1 0.50000000 0.00000000 0.50000000 1
C C5 1 0.50000000 0.50000000 0.00000000 1
C C6 1 0.00000000 0.50000000 0.50000000 1
O O7 1 0.00000000 0.00000000 0.00000000 1
| 0.00629
| null | null | 0.000008
| 2,946.010565
| 110.264183
|
[
2.9217110449999995,
1.6868506583250524,
4.767524378584001,
0,
0,
0,
-1.2524582145475214e-15,
3.3737013166501058,
2.411141621416001,
0,
0,
3.589333,
2.9217110449999995,
1.6868506583250524,
1.2688435728320022,
-1.2524582145475214e-15,
3.3737013166501058,
5.909822427168001,
-2.0382650649427358e-16,
1.7417812631627498,
4.848643304384001,
1.413284223265309,
4.189661343393783,
4.848643304384002,
-1.4132842232653111,
4.189661343393783,
4.848643304384001,
4.334995268265311,
0.8708906315813746,
2.330022695616002,
1.50842682173469,
0.870890631581375,
2.3300226956160004,
2.9217110449999995,
3.318770711812408,
2.3300226956160013,
4.3825665675,
2.530275987487579,
7.1786660000000015,
1.4608555224999993,
2.530275987487579,
1.0065565826213974e-15,
2.9217110450000003,
1.7003923089095352e-16,
8.276533786567614e-16
] |
[
5.843422090000001,
0,
1.6553067573135228e-15,
-2.921711045000002,
5.060551974975158,
3.5780640792927187e-16,
0,
0,
7.178666
] |
[
56,
56,
56,
12,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6325
|
Ba3MgTa2O9
|
P-3m1
|
Ba-Mg-O-Ta
| 15
|
# generated using pymatgen
data_Ba3MgTa2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84342209
_cell_length_b 5.84342209
_cell_length_c 7.17866600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3MgTa2O9
_chemical_formula_sum 'Ba3 Mg1 Ta2 O9'
_cell_volume 212.27991011
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33587600 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Ba Ba2 1 0.66666667 0.33333333 0.66412400 1
Mg Mg3 1 0.00000000 0.00000000 0.50000000 1
Ta Ta4 1 0.33333333 0.66666667 0.82324800 1
Ta Ta5 1 0.66666667 0.33333333 0.17675200 1
O O6 1 0.82790600 0.17209400 0.32457600 1
O O7 1 0.34418800 0.17209400 0.32457600 1
O O8 1 0.82790600 0.65581200 0.32457600 1
O O9 1 0.17209400 0.34418800 0.67542400 1
O O10 1 0.65581200 0.82790600 0.67542400 1
O O11 1 0.17209400 0.82790600 0.67542400 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
| 3.2733
| null | 0.000006
| 2,938.734048
| 120.504814
|
[
5.075972492596976,
3.589254570631706,
8.791842255000002,
1.6919908308656584,
1.196418190210568,
2.930614085,
0,
0,
0,
3.3839816617313163,
2.3928363804211377,
5.86122817,
2.563388003122823,
3.553331061622626,
7.282538079078741,
1.7427943445143306,
1.2323416992196488,
5.86122817,
5.025168978948302,
3.553331061622626,
5.861228170000001,
4.204575320339809,
1.2323416992196488,
7.282538079078741,
4.204575320339809,
1.2323416992196488,
4.43991826092126,
2.563388003122823,
3.553331061622626,
4.439918260921261
] |
[
5.075972492596977,
0,
2.9306140850000006,
1.691990830865658,
4.7856727608422736,
2.9306140850000006,
0,
0,
5.86122817
] |
[
56,
56,
12,
73,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002229972>
|
Ba2MgTaO6
|
Fm-3m
|
Ba-Mg-O-Ta
| 10
|
# generated using pymatgen
data_Ba2MgTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86122817
_cell_length_b 5.86122817
_cell_length_c 5.86122817
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2MgTaO6
_chemical_formula_sum 'Ba2 Mg1 Ta1 O6'
_cell_volume 142.38062223
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Ta Ta3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.25750647 0.74249353 0.25750647 1
O O5 1 0.25750647 0.25750647 0.74249353 1
O O6 1 0.74249353 0.74249353 0.25750647 1
O O7 1 0.25750647 0.74249353 0.74249353 1
O O8 1 0.74249353 0.25750647 0.74249353 1
O O9 1 0.74249353 0.25750647 0.25750647 1
| 0.042606
| null | null | 0.007023
| 2,709.490948
| 121.056664
|
[
0.14556634537353952,
3.6586028291482338,
5.455065932505001,
2.839875654325864,
1.285034170875053,
1.8981024325050007,
5.428301232026259,
0.028643432778134924,
3.6474882210750006,
-2.442859232326855,
4.914993567245152,
0.09052472107500034,
2.675231252144578,
1.8489004634607091,
5.369954909877001,
0.3102107475548255,
3.0947365365625776,
1.8129914098770004,
4.100236157087785,
2.3224316771449396,
0.005079343878000481,
-1.1147941573883817,
2.621205322878347,
3.5620428438780003,
1.3015684256950915,
0.9688144301685636,
5.421651817386,
1.6838735740043116,
3.974822569854723,
1.8646883173860007,
2.4427944532947885,
3.4736119326073625,
5.404749126834001,
0.5426475464046155,
1.4700250674159245,
1.847785626834,
3.6204137223137636,
1.4347077246877582,
4.087185821091,
-0.6349717226143594,
3.5089292753355283,
0.5302223210910003,
3.586218511712427,
1.473134615088939,
6.768915768354001,
-0.6007765120130231,
3.4705023849343477,
3.2119522683540005
] |
[
5.462085,
0,
3.3445624559603855e-16,
-2.4766430003005966,
4.943637000023287,
3.3857280151356887e-16,
0,
0,
7.113927
] |
[
11,
11,
20,
20,
14,
14,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-634418
|
NaCaSiHO4
|
P2_1
|
Ca-H-Na-O-Si
| 16
|
# generated using pymatgen
data_NaCaSiHO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46208500
_cell_length_b 5.52931346
_cell_length_c 7.11392700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.60976572
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCaSiHO4
_chemical_formula_sum 'Na2 Ca2 Si2 H2 O8'
_cell_volume 192.09427980
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36221300 0.74006300 0.76681500 1
Na Na1 1 0.63778700 0.25993700 0.26681500 1
Ca Ca2 1 0.99644200 0.00579400 0.51272500 1
Ca Ca3 1 0.00355800 0.99420600 0.01272500 1
Si Si4 1 0.65936100 0.37399600 0.75485100 1
Si Si5 1 0.34063900 0.62600400 0.25485100 1
H H6 1 0.96368300 0.46978200 0.00071400 1
H H7 1 0.03631700 0.53021800 0.50071400 1
O O8 1 0.32715000 0.19597200 0.76211800 1
O O9 1 0.67285000 0.80402800 0.26211800 1
O O10 1 0.76582300 0.70264300 0.75974200 1
O O11 1 0.23417700 0.29735700 0.25974200 1
O O12 1 0.79441600 0.29021300 0.57453300 1
O O13 1 0.20558400 0.70978700 0.07453300 1
O O14 1 0.79168000 0.29798600 0.95150200 1
O O15 1 0.20832000 0.70201400 0.45150200 1
| 0
| 4.4923
| null | null | 848.826599
| 60.418495
|
[
0,
0,
0,
1.9066885,
1.1882437518612785,
2.05809855,
1.9066884999999998,
2.376487503722557,
-8.163136296553593e-16
] |
[
3.813377,
0,
2.335019968496068e-16,
-2.1827683609856348e-16,
3.5647312555838355,
-2.0580985500000013,
0,
0,
4.1161971
] |
[
69,
15,
78
] |
[
1,
1,
1
] |
mp-7169
|
TmPPt
|
P-6m2
|
P-Pt-Tm
| 3
|
# generated using pymatgen
data_TmPPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81337700
_cell_length_b 4.11619710
_cell_length_c 4.11619710
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmPPt
_chemical_formula_sum 'Tm1 P1 Pt1'
_cell_volume 55.95420118
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.50000000 0.66666667 0.33333333 1
Pt Pt2 1 0.50000000 0.33333333 0.66666667 1
| 0
| 0
| null | 0.000022
| 6,220.193855
| 123.498291
|
[
2.6625673895772866,
2.853020414867489,
2.3697738203094065,
1.6424776706930362,
3.8050141707899585,
6.253817371013598,
1.1654570629123162,
1.2488219818415742,
4.437537037612147,
0.14536734402806553,
2.2008157377640436,
0.5534934876121472,
3.38492678386767,
1.5819996903063136,
5.1201939204967,
0.587950004244953,
0.6300059343838439,
2.2386495035006195
] |
[
3.8170664985069678,
0,
-1.002499133708112,
-0.26329237703003433,
3.8079750236898784,
-1.0024991322997265,
0,
0,
7.768087100704192
] |
[
69,
69,
15,
15,
78,
78
] |
[
1,
1,
1
] |
alex<agm002233796>
|
TmPPt
|
I4_1md
|
P-Pt-Tm
| 6
|
# generated using pymatgen
data_TmPPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94651760
_cell_length_b 3.94651760
_cell_length_c 7.76808710
_cell_angle_alpha 104.71559434
_cell_angle_beta 104.71559434
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmPPt
_chemical_formula_sum 'Tm2 P2 Pt2'
_cell_volume 112.91142867
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.74922246 0.74922246 0.49844492 1
Tm Tm1 1 0.99922246 0.49922246 0.99844492 1
P P2 1 0.32794910 0.32794910 0.65589821 1
P P3 1 0.57794910 0.07794910 0.15589821 1
Pt Pt4 1 0.41544382 0.91544382 0.83088765 1
Pt Pt5 1 0.16544382 0.16544382 0.33088765 1
| 0.015477
| null | null | 0
| 6,220.193855
| 124.124031
|
[
1.5587545606732878,
2.7238733537587136,
1.0796402811251058e-15,
1.5704618466233184,
2.71711407658757,
5.1523349000000005,
-1.5587545606732884,
2.7238733537587136,
1.965218215870356e-16,
4.70617969337668,
2.7171140765875705,
5.152334900000001,
-1.732515856024213e-15,
5.423715449374552,
1.2705326594635938e-15,
3.138320770000001,
0.001502762198919603,
5.1523349000000005,
3.138320769999998,
3.6471849404338,
2.4659572546951356,
3.138320769999998,
3.6471849404338,
7.838712545304867,
1.5489263442842942,
0.8942730418274406,
2.4659572546951347,
1.5489263442842942,
0.8942730418274406,
7.838712545304865,
4.727715195715706,
0.8942730418274403,
2.4659572546951356,
4.727715195715706,
0.8942730418274403,
7.838712545304866,
-9.200669570663676e-16,
3.6238206827257864,
2.571941917101813,
-9.200669570663676e-16,
3.6238206827257864,
7.732727882898188,
0,
0,
0,
0,
0,
5.1523349
] |
[
6.276641540000001,
0,
1.7780278395731563e-15,
-3.138320770000002,
5.43573102408868,
3.843334485678157e-16,
0,
0,
10.3046698
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
29,
51
] |
[
1,
1,
1
] |
mp-1026894
|
Mg14CuSb
|
P-6m2
|
Cu-Mg-Sb
| 16
|
# generated using pymatgen
data_Mg14CuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27664154
_cell_length_b 6.27664154
_cell_length_c 10.30466980
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14CuSb
_chemical_formula_sum 'Mg14 Cu1 Sb1'
_cell_volume 351.57611734
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50110524 0.00221049 0.00000000 1
Mg Mg1 1 0.49986177 0.99972353 0.50000000 1
Mg Mg2 1 0.99778951 0.49889476 0.00000000 1
Mg Mg3 1 0.00027647 0.50013823 0.50000000 1
Mg Mg4 1 0.50110524 0.49889476 0.00000000 1
Mg Mg5 1 0.49986177 0.50013823 0.50000000 1
Mg Mg6 1 0.16451753 0.83548247 0.76069517 1
Mg Mg7 1 0.16451753 0.83548247 0.23930483 1
Mg Mg8 1 0.67096494 0.83548247 0.76069517 1
Mg Mg9 1 0.67096494 0.83548247 0.23930483 1
Mg Mg10 1 0.16451753 0.32903506 0.76069517 1
Mg Mg11 1 0.16451753 0.32903506 0.23930483 1
Mg Mg12 1 0.66666667 0.33333333 0.75041006 1
Mg Mg13 1 0.66666667 0.33333333 0.24958994 1
Cu Cu14 1 0.00000000 0.00000000 0.00000000 1
Sb Sb15 1 0.00000000 0.00000000 0.50000000 1
| 0.078043
| 0
| null | -0
| 1,292.749288
| 40.656647
|
[
0,
0,
3.809369055,
0,
0,
0,
2.061667135,
1.1903040753716543,
1.9046845275,
-1.525940214926655e-16,
2.380608150743309,
5.7140535825,
-1.525940214926655e-16,
2.380608150743309,
1.9046845274999997,
2.061667135,
1.1903040753716543,
5.714053582500001
] |
[
4.123334270000001,
0,
1.1680455347344972e-15,
-2.0616671350000013,
3.570912226114963,
2.524814057785044e-16,
0,
0,
7.61873811
] |
[
69,
69,
15,
15,
78,
78
] |
[
1,
1,
1
] |
alex<agm002179140>
|
TmPPt
|
P6_3/mmc
|
P-Pt-Tm
| 6
|
# generated using pymatgen
data_TmPPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12333427
_cell_length_b 4.12333427
_cell_length_c 7.61873811
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmPPt
_chemical_formula_sum 'Tm2 P2 Pt2'
_cell_volume 112.17879318
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
P P2 1 0.33333333 0.66666667 0.75000000 1
P P3 1 0.66666667 0.33333333 0.25000000 1
Pt Pt4 1 0.66666667 0.33333333 0.75000000 1
Pt Pt5 1 0.33333333 0.66666667 0.25000000 1
| 0.014979
| null | null | -0.000109
| 6,220.193855
| 126.771774
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[
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[
69,
69,
69,
15,
15,
15,
78,
78,
78
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[
1,
1,
1
] |
alex<agm002233797>
|
TmPPt
|
P-62m
|
P-Pt-Tm
| 9
|
# generated using pymatgen
data_TmPPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95395412
_cell_length_b 6.80193146
_cell_length_c 6.80193146
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmPPt
_chemical_formula_sum 'Tm3 P3 Pt3'
_cell_volume 158.42611063
_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
Tm Tm0 1 0.50000000 0.00000000 0.40267124 1
Tm Tm1 1 0.50000000 0.59732876 0.59732876 1
Tm Tm2 1 0.50000000 0.40267124 0.00000000 1
P P3 1 0.00000000 0.33333333 0.66666667 1
P P4 1 0.00000000 0.66666667 0.33333333 1
P P5 1 0.50000000 0.00000000 0.00000000 1
Pt Pt6 1 0.00000000 0.73051337 0.00000000 1
Pt Pt7 1 0.00000000 0.26948663 0.26948663 1
Pt Pt8 1 0.00000000 0.00000000 0.73051337 1
| 0.079012
| null | null | 0
| 6,220.193855
| 129.599609
|
[
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[
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6.9540854,
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[
69,
69,
69,
69,
15,
15,
15,
15,
78,
78,
78,
78
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[
1,
1,
1
] |
alex<agm002179141>
|
TmPPt
|
Pnma
|
P-Pt-Tm
| 12
|
# generated using pymatgen
data_TmPPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99152186
_cell_length_b 6.95408540
_cell_length_c 7.61224592
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmPPt
_chemical_formula_sum 'Tm4 P4 Pt4'
_cell_volume 211.29603247
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.75000000 0.52850046 0.81235908 1
Tm Tm1 1 0.25000000 0.97149954 0.31235908 1
Tm Tm2 1 0.75000000 0.02850046 0.68764092 1
Tm Tm3 1 0.25000000 0.47149954 0.18764092 1
P P4 1 0.25000000 0.75042080 0.62287500 1
P P5 1 0.25000000 0.25042080 0.87712500 1
P P6 1 0.75000000 0.24957920 0.37712500 1
P P7 1 0.75000000 0.74957920 0.12287500 1
Pt Pt8 1 0.25000000 0.83224888 0.93876996 1
Pt Pt9 1 0.25000000 0.33224888 0.56123004 1
Pt Pt10 1 0.75000000 0.66775112 0.43876996 1
Pt Pt11 1 0.75000000 0.16775112 0.06123004 1
| 0.056175
| null | null | -0.000066
| 6,220.193855
| 131.613907
|
[
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[
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[
57,
57,
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68,
68,
68,
68,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-7538
|
LaErO3
|
Pnma
|
Er-La-O
| 20
|
# generated using pymatgen
data_LaErO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87708700
_cell_length_b 6.07692400
_cell_length_c 8.51415300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaErO3
_chemical_formula_sum 'La4 Er4 O12'
_cell_volume 304.07966273
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.48477000 0.95205400 0.25000000 1
La La1 1 0.98477000 0.54794600 0.75000000 1
La La2 1 0.01523000 0.45205400 0.25000000 1
La La3 1 0.51523000 0.04794600 0.75000000 1
Er Er4 1 0.00000000 0.00000000 0.00000000 1
Er Er5 1 0.50000000 0.50000000 0.00000000 1
Er Er6 1 0.50000000 0.50000000 0.50000000 1
Er Er7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.19254600 0.69434700 0.06782800 1
O O9 1 0.69254600 0.80565300 0.93217200 1
O O10 1 0.30745400 0.19434700 0.43217200 1
O O11 1 0.80745400 0.30565300 0.56782800 1
O O12 1 0.80745400 0.30565300 0.93217200 1
O O13 1 0.30745400 0.19434700 0.06782800 1
O O14 1 0.69254600 0.80565300 0.56782800 1
O O15 1 0.19254600 0.69434700 0.43217200 1
O O16 1 0.87287100 0.05714900 0.25000000 1
O O17 1 0.37287100 0.44285100 0.75000000 1
O O18 1 0.62712900 0.55714900 0.25000000 1
O O19 1 0.12712900 0.94285100 0.75000000 1
| 0.027306
| 4.4376
| null | 0
| 2,747.632767
| 129.246567
|
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[
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[
57,
57,
68,
68,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002302836>
|
LaErO3
|
Imma
|
Er-La-O
| 10
|
# generated using pymatgen
data_LaErO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92619681
_cell_length_b 6.00964735
_cell_length_c 6.03825016
_cell_angle_alpha 119.84342667
_cell_angle_beta 119.38800630
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaErO3
_chemical_formula_sum 'La2 Er2 O6'
_cell_volume 153.80926423
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.71981394 0.25000000 0.50000000 1
La La1 1 0.28018606 0.75000000 0.50000000 1
Er Er2 1 0.00000000 0.00000000 0.00000000 1
Er Er3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.67072755 0.17072755 0.84145509 1
O O5 1 0.32927245 0.32927245 0.15854491 1
O O6 1 0.32927245 0.82927245 0.15854491 1
O O7 1 0.67072755 0.67072755 0.84145509 1
O O8 1 0.11233137 0.25000000 0.50000000 1
O O9 1 0.88766863 0.75000000 0.50000000 1
| 0.059692
| null | null | 0
| 2,747.632767
| 131.848358
|
[
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0,
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0,
1.5814219418042375e-16,
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0,
0
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[
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5.16531605,
3.162843883608475e-16,
0,
0,
5.16531605
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[
57,
57,
57,
68,
8
] |
[
1,
1,
1
] |
alex<agm001108636>
|
La3ErO
|
Pm-3m
|
Er-La-O
| 5
|
# generated using pymatgen
data_La3ErO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16531605
_cell_length_b 5.16531605
_cell_length_c 5.16531605
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3ErO
_chemical_formula_sum 'La3 Er1 O1'
_cell_volume 137.81316279
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.00000000 1
La La1 1 0.00000000 0.00000000 0.50000000 1
La La2 1 0.50000000 0.00000000 0.00000000 1
Er Er3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.00000000 0.00000000 0.00000000 1
| 0.068072
| null | null | 0.000068
| 3,030.666356
| 61.206196
|
[
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[
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[
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57,
57,
57,
57,
57,
68,
68,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003571121>
|
La3ErO6
|
R-3
|
Er-La-O
| 20
|
# generated using pymatgen
data_La3ErO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03305938
_cell_length_b 7.03305938
_cell_length_c 7.03305938
_cell_angle_alpha 91.92928690
_cell_angle_beta 91.92928690
_cell_angle_gamma 91.92928690
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3ErO6
_chemical_formula_sum 'La6 Er2 O12'
_cell_volume 347.27747879
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.74762087 0.44301189 0.93630848 1
La La1 1 0.44301189 0.93630848 0.74762087 1
La La2 1 0.06369152 0.25237913 0.55698811 1
La La3 1 0.93630848 0.74762087 0.44301189 1
La La4 1 0.55698811 0.06369152 0.25237913 1
La La5 1 0.25237913 0.55698811 0.06369152 1
Er Er6 1 0.00000000 0.00000000 0.00000000 1
Er Er7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.06316519 0.30591883 0.91432459 1
O O9 1 0.69408117 0.08567541 0.93683481 1
O O10 1 0.46441035 0.59433168 0.80587331 1
O O11 1 0.08567541 0.93683481 0.69408117 1
O O12 1 0.80587331 0.46441035 0.59433168 1
O O13 1 0.40566832 0.19412669 0.53558965 1
O O14 1 0.59433168 0.80587331 0.46441035 1
O O15 1 0.19412669 0.53558965 0.40566832 1
O O16 1 0.91432459 0.06316519 0.30591883 1
O O17 1 0.53558965 0.40566832 0.19412669 1
O O18 1 0.30591883 0.91432459 0.06316519 1
O O19 1 0.93683481 0.69408117 0.08567541 1
| 0.0051
| null | null | -0.000006
| 2,732.939724
| 123.536743
|
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[
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[
68,
68,
68,
68,
68,
68,
31,
31,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-7290
|
Er3GaS6
|
Cmc2_1
|
Er-Ga-S
| 20
|
# generated using pymatgen
data_Er3GaS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42891100
_cell_length_b 8.47799217
_cell_length_c 8.47799217
_cell_angle_alpha 102.43140896
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3GaS6
_chemical_formula_sum 'Er6 Ga2 S12'
_cell_volume 451.25277305
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.66334900 0.59739200 0.40260800 1
Er Er1 1 0.16334900 0.40260800 0.59739200 1
Er Er2 1 0.75330300 0.71574600 0.91433000 1
Er Er3 1 0.25330300 0.28425400 0.08567000 1
Er Er4 1 0.75330300 0.08567000 0.28425400 1
Er Er5 1 0.25330300 0.91433000 0.71574600 1
Ga Ga6 1 0.28889600 0.79890600 0.20109400 1
Ga Ga7 1 0.78889600 0.20109400 0.79890600 1
S S8 1 0.93643200 0.03961000 0.96039000 1
S S9 1 0.43643200 0.96039000 0.03961000 1
S S10 1 0.93537600 0.78258800 0.21741200 1
S S11 1 0.43537600 0.21741200 0.78258800 1
S S12 1 0.95716400 0.36779000 0.30689000 1
S S13 1 0.45716400 0.63221000 0.69311000 1
S S14 1 0.95716400 0.69311000 0.63221000 1
S S15 1 0.45716400 0.30689000 0.36779000 1
S S16 1 0.47120600 0.89833500 0.43422700 1
S S17 1 0.97120600 0.10166500 0.56577300 1
S S18 1 0.47120600 0.56577300 0.10166500 1
S S19 1 0.97120600 0.43422700 0.89833500 1
| 0
| 2.1065
| null | -0.000001
| 2,461.574834
| 53.960403
|
[
0,
0,
0,
2.7771844778354873,
1.6846737322534497,
4.754730197023601,
1.4549742241613444,
0.8826049821727615,
2.136535657964203,
4.099394731509631,
2.4867424823341384,
7.372924736082998
] |
[
3.799127962971475,
0,
1.047188142023601,
1.7552409926994992,
3.3693474645068986,
1.047188142023601,
0,
0,
7.41508411
] |
[
68,
31,
16,
16
] |
[
1,
1,
1
] |
alex<agm001947213>
|
ErGaS2
|
R-3m
|
Er-Ga-S
| 4
|
# generated using pymatgen
data_ErGaS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94080909
_cell_length_b 3.94080909
_cell_length_c 7.41508411
_cell_angle_alpha 74.58971209
_cell_angle_beta 74.58971209
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGaS2
_chemical_formula_sum 'Er1 Ga1 S2'
_cell_volume 94.91739363
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.50000000 0.50000000 0.50000000 1
S S2 1 0.73804869 0.73804869 0.78585394 1
S S3 1 0.26195131 0.26195131 0.21414606 1
| 0.093808
| null | null | -0
| 2,374.885757
| 42.416458
|
[
4.084824750000001,
1.8930484555270028,
1.6357860745548791,
1.3616082499999997,
2.3631565234848533,
-0.821535015803841,
1.3616082499999995,
6.13522370984281,
-1.3562689896412825,
4.08482475,
0.47010806795785093,
5.16985906964128,
4.08482475,
4.242175254315808,
4.635125095803838,
1.3616082499999997,
4.712283322273658,
2.177804005445118,
1.3616082499999997,
2.2017772592668874,
3.8135900799999995,
4.08482475,
4.403554518533773,
-1.6214285499434784e-15,
4.08482475,
2.6524700553525222,
-0.806128111880641,
1.36160825,
0.6281076040828429,
4.92700965334688,
1.3616082499999995,
2.0243624512696803,
1.8940423947724794,
4.08482475,
4.580969326530981,
1.9195476852275184,
4.08482475,
5.977224173717818,
-1.1134195733468826,
1.3616082499999997,
3.952861722448139,
4.619718191880638
] |
[
5.446433,
0,
3.334978370110258e-16,
-4.0445992094949373e-16,
6.60533177780066,
-3.8135900800000027,
0,
0,
7.62718016
] |
[
38,
38,
38,
38,
38,
38,
31,
31,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] |
mp-7191
|
Sr3GaN3
|
P6_3/m
|
Ga-N-Sr
| 14
|
# generated using pymatgen
data_Sr3GaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44643300
_cell_length_b 7.62718016
_cell_length_c 7.62718016
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3GaN3
_chemical_formula_sum 'Sr6 Ga2 N6'
_cell_volume 274.39159647
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.92882900 0.28659400 1
Sr Sr1 1 0.25000000 0.28659400 0.35776500 1
Sr Sr2 1 0.25000000 0.64223500 0.92882900 1
Sr Sr3 1 0.75000000 0.35776500 0.07117100 1
Sr Sr4 1 0.75000000 0.71340600 0.64223500 1
Sr Sr5 1 0.25000000 0.07117100 0.71340600 1
Ga Ga6 1 0.25000000 0.66666667 0.33333333 1
Ga Ga7 1 0.75000000 0.33333333 0.66666667 1
N N8 1 0.75000000 0.30647400 0.40156500 1
N N9 1 0.25000000 0.40156500 0.09509100 1
N N10 1 0.25000000 0.90490900 0.30647400 1
N N11 1 0.75000000 0.09509100 0.69352600 1
N N12 1 0.75000000 0.59843500 0.90490900 1
N N13 1 0.25000000 0.69352600 0.59843500 1
| 0
| 0.5667
| 61.089263
| -0.000003
| 2,514.831698
| 61.94017
|
[
3.1377274125444036e-8,
1.8036778334385681,
10.29520729,
3.137727430123066,
1.8076705765031522,
10.295207290000002,
-1.5672685885678823,
4.52063619877468,
5.147603645000001,
-1.5719922489502873,
4.535848677570699,
10.29520729,
1.5672685885678812,
4.520636198774681,
5.147603645000002,
1.571992248950286,
4.535848677570699,
10.295207290000002,
1.5345682601184656,
0.914281095428736,
2.617072784644016,
1.5345682601184656,
0.914281095428736,
7.678134505355985,
4.740886600127667,
0.9142810954287363,
2.6170727846440167,
4.740886600127667,
0.9142810954287363,
7.6781345053559855,
-5.38358028727539e-16,
3.5967566501076655,
2.610371943075174,
-5.38358028727539e-16,
3.5967566501076655,
7.684835346924828,
3.1377274301230664,
3.634299032953249,
2.5413270324327173,
3.1377274301230664,
3.634299032953249,
7.753880257567287,
-2.5540615881595197e-16,
1.8135663468379533,
5.147603645,
3.1377274301230664,
1.8219251013175954,
5.147603645000001
] |
[
6.275454860246133,
0,
1.7776916805579266e-15,
-3.1377274301230673,
5.434891532817551,
3.842707656337247e-16,
0,
0,
10.29520729
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
29,
51
] |
[
1,
1,
1
] |
mp-1026892
|
Mg14CuSb
|
Amm2
|
Cu-Mg-Sb
| 16
|
# generated using pymatgen
data_Mg14CuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27561785
_cell_length_b 6.27561785
_cell_length_c 10.29520729
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00171828
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14CuSb
_chemical_formula_sum 'Mg14 Cu1 Sb1'
_cell_volume 351.13262808
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83406496 0.16593503 0.00000000 1
Mg Mg1 1 0.33369764 0.66630236 1.00000000 1
Mg Mg2 1 0.83385562 0.66563601 0.50000000 1
Mg Mg3 1 0.83320882 0.66778825 0.00000000 1
Mg Mg4 1 0.33436399 0.16614438 0.50000000 1
Mg Mg5 1 0.33221175 0.16679118 0.00000000 1
Mg Mg6 1 0.67135284 0.83957719 0.74579698 1
Mg Mg7 1 0.67135284 0.83957719 0.25420302 1
Mg Mg8 1 0.16042281 0.32864716 0.74579698 1
Mg Mg9 1 0.16042281 0.32864716 0.25420302 1
Mg Mg10 1 0.66910502 0.33089498 0.74644785 1
Mg Mg11 1 0.66910502 0.33089498 0.25355215 1
Mg Mg12 1 0.16565119 0.83434881 0.75315436 1
Mg Mg13 1 0.16565119 0.83434881 0.24684564 1
Cu Cu14 1 0.83315524 0.16684476 0.50000000 1
Sb Sb15 1 0.33238625 0.66761375 0.50000000 1
| 0.084729
| 0
| null | -0
| 1,292.749288
| 39.951572
|
[
-0.9249567468381712,
3.012959560126217,
-1.582555388089713,
1.0529366545860295,
2.5132208741339808,
1.260637146879275,
0.1534215122580018,
0,
3.523409384449339,
1.531158881696312,
0,
-0.3233803057403844,
1.1421801742125175,
1.664315616750818,
-1.223317863193083,
-0.8357131880369134,
3.8618648175093795,
2.455335673695749,
1.737860846840973,
0,
1.5971437925087586
] |
[
3.9557868026228764,
0,
-0.8354610099369707,
-1.9778934025583805,
5.526180434260198,
-2.8431925343400812,
0,
0,
6.52184608
] |
[
38,
38,
38,
31,
7,
7,
7
] |
[
1,
1,
1
] |
alex<agm003549830>
|
Sr3GaN3
|
R3m
|
Ga-N-Sr
| 7
|
# generated using pymatgen
data_Sr3GaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04304889
_cell_length_b 6.52184608
_cell_length_c 6.52184608
_cell_angle_alpha 115.84569812
_cell_angle_beta 101.92559799
_cell_angle_gamma 101.92559799
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3GaN3
_chemical_formula_sum 'Sr3 Ga1 N3'
_cell_volume 142.57010935
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.03878407 0.54521556 0.00000000 1
Sr Sr1 1 0.49356851 0.45478444 0.45478444 1
Sr Sr2 1 0.03878407 0.00000000 0.54521556 1
Ga Ga3 1 0.38706810 1.00000000 1.00000000 1
N N4 1 0.43932116 0.30116925 0.00000000 1
N N5 1 0.13815192 0.69883075 0.69883075 1
N N6 1 0.43932116 1.00000000 0.30116925 1
| 0.098109
| null | null | -0
| 2,514.831698
| 41.987202
|
[
1.2493620182661629,
4.857147444316714,
2.857890981355131,
4.517912436809864,
3.2787408845804986,
3.6426923908957325,
4.40488899178301,
1.50478135733899,
0.3702761463507812,
1.5357415859908854,
1.1474705606963915,
2.7007320067429865,
1.1363385732393105,
3.0831879170752057,
-0.4145252631898193,
4.1185094240582885,
5.2144582409593125,
0.5274351209629256,
0,
0,
0,
2.8271255050245867,
3.180964400827852,
1.6140835638529563
] |
[
6.966928980269865,
0,
-0.8932207465504312,
-1.3126779702206912,
6.361928801655704,
-3.058608445743656,
0,
0,
7.17999632
] |
[
38,
38,
38,
38,
38,
38,
31,
7
] |
[
1,
1,
1
] |
alex<agm003766996>
|
Sr6GaN
|
C2/m
|
Ga-N-Sr
| 8
|
# generated using pymatgen
data_Sr6GaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02395492
_cell_length_b 7.17999632
_cell_length_c 7.17999632
_cell_angle_alpha 115.21335928
_cell_angle_beta 97.30595957
_cell_angle_gamma 97.30595957
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr6GaN
_chemical_formula_sum 'Sr6 Ga1 N1'
_cell_volume 318.23973918
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.32317732 0.76347089 0.76347089 1
Sr Sr1 1 0.74558331 0.51536900 0.81963480 1
Sr Sr2 1 0.67682268 0.23652911 0.23652911 1
Sr Sr3 1 0.25441669 0.18036520 0.48463100 1
Sr Sr4 1 0.25441669 0.48463100 0.18036520 1
Sr Sr5 1 0.74558331 0.81963480 0.51536900 1
Ga Ga6 1 0.00000000 0.00000000 0.00000000 1
N N7 1 0.50000000 0.50000000 0.50000000 1
| 0.083678
| null | null | 0.001798
| 2,816.700131
| 21.196051
|
[
2.624792045,
2.624792045,
3.2144431763366855e-16,
-1.6072215881683428e-16,
2.624792045,
2.624792045,
2.624792045,
0,
2.624792045,
0,
0,
0,
2.624792045,
2.624792045,
2.6247920450000004
] |
[
5.24958409,
0,
3.2144431763366855e-16,
-3.2144431763366855e-16,
5.24958409,
3.2144431763366855e-16,
0,
0,
5.24958409
] |
[
38,
38,
38,
31,
7
] |
[
1,
1,
1
] |
alex<agm002291781>
|
Sr3GaN
|
Pm-3m
|
Ga-N-Sr
| 5
|
# generated using pymatgen
data_Sr3GaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24958409
_cell_length_b 5.24958409
_cell_length_c 5.24958409
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3GaN
_chemical_formula_sum 'Sr3 Ga1 N1'
_cell_volume 144.66873717
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.00000000 1
Sr Sr1 1 0.00000000 0.50000000 0.50000000 1
Sr Sr2 1 0.50000000 0.00000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
| 0.097176
| null | null | 0.007715
| 2,677.682141
| 44.533344
|
[
1.97944032,
0,
1.0980563302729556,
-1.2120576259956063e-16,
1.97944032,
8.997978239727045,
1.97944032,
0,
7.069226949377651,
-1.2120576259956063e-16,
1.97944032,
3.0268076206223493,
0,
0,
0,
1.9794403199999997,
1.97944032,
2.4241152519912126e-16
] |
[
3.95888064,
0,
2.4241152519912126e-16,
-2.4241152519912126e-16,
3.95888064,
2.4241152519912126e-16,
0,
0,
10.09603457
] |
[
39,
39,
53,
53,
8,
8
] |
[
1,
1,
1
] |
mp-753712
|
YIO
|
P4/nmm
|
I-O-Y
| 6
|
# generated using pymatgen
data_YIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95888064
_cell_length_b 3.95888064
_cell_length_c 10.09603457
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YIO
_chemical_formula_sum 'Y2 I2 O2'
_cell_volume 158.23248367
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.00000000 0.10876115 1
Y Y1 1 0.00000000 0.50000000 0.89123885 1
I I2 1 0.50000000 0.00000000 0.70019837 1
I I3 1 0.00000000 0.50000000 0.29980163 1
O O4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.50000000 0.50000000 0.00000000 1
| 0.032109
| 3.4078
| null | null | 3,659.451234
| 62.170292
|
[
4.0862075086667895,
2.405317170893815,
11.1899993067894,
1.6884998237435462,
0.9939234878520987,
1.8241556893483986,
5.171487410162378,
3.044159514743601,
4.853663400777518,
0.6032199222479576,
0.35508114400231267,
8.160491595360279,
3.7047820259183872,
2.180793756180955,
1.7345753453011443,
2.069925306491948,
1.218446902564958,
11.279579650836654
] |
[
3.8878231611023595,
0,
0.6659016180688994,
1.8868841713079758,
3.399240658745914,
0.6659016180688994,
0,
0,
11.68235176
] |
[
39,
39,
53,
53,
8,
8
] |
[
1,
1,
1
] |
mp-754038
|
YIO
|
R-3m
|
I-O-Y
| 6
|
# generated using pymatgen
data_YIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94443835
_cell_length_b 3.94443835
_cell_length_c 11.68235176
_cell_angle_alpha 80.28075891
_cell_angle_beta 80.28075891
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YIO
_chemical_formula_sum 'Y2 I2 O2'
_cell_volume 154.38983183
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29239574 0.29239574 0.12281278 1
Y Y1 1 0.70760426 0.70760426 0.87718722 1
I I2 1 0.10445896 0.10445896 0.68662312 1
I I3 1 0.89554104 0.89554104 0.31337688 1
O O4 1 0.35844679 0.35844679 0.92465963 1
O O5 1 0.64155321 0.64155321 0.07534037 1
| 0.09391
| 2.2193
| null | null | 3,659.451234
| 50.389797
|
[
2.995962188449825,
2.7032643841768333,
7.6869571918200155,
3.3016594570111333,
2.320015645487971,
3.844319521820017,
0,
0,
0,
0,
0,
3.84263767,
1.3748946317919668,
1.2035254520641767,
7.666405237039882,
4.042386974432202,
1.5073032885781275,
6.0134115197704965,
1.4790655129996666,
1.0729277564457373,
3.8237675670398836,
1.4941021070167069,
4.586127075771213,
7.6869571918200155,
3.929359843164343,
1.417147518150515,
9.360502863869538,
2.3682618022966153,
3.6061325115142897,
2.170773849770496,
4.8035195384442515,
0.4371529538935922,
3.8443195218200175,
4.818556132461292,
3.9503522732190675,
7.70750914660015,
2.2552346710287567,
3.515976741086677,
5.517865193869537,
4.922727013668991,
3.8197545776006265,
3.8648714766001495
] |
[
5.152213351256171,
0,
1.9230006868200167,
1.1454082942047872,
5.023280029664805,
1.923000686820016,
0,
0,
7.68527534
] |
[
39,
39,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003758307>
|
YIO5
|
C2/c
|
I-O-Y
| 14
|
# generated using pymatgen
data_YIO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49938488
_cell_length_b 5.49938488
_cell_length_c 7.68527534
_cell_angle_alpha 69.53252558
_cell_angle_beta 69.53252558
_cell_angle_gamma 71.49400558
_symmetry_Int_Tables_number 1
_chemical_formula_structural YIO5
_chemical_formula_sum 'Y2 I2 O10'
_cell_volume 198.90269134
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46185274 0.53814726 0.25000000 1
Y Y1 1 0.53814726 0.46185274 0.75000000 1
I I2 1 0.00000000 0.00000000 0.00000000 1
I I3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.76041044 0.78640893 0.11584969 1
O O5 1 0.69993644 0.28211597 0.47225084 1
O O6 1 0.78640893 0.76041044 0.61584969 1
O O7 1 0.08702540 0.91297460 0.25000000 1
O O8 1 0.71788403 0.30006356 0.02774916 1
O O9 1 0.28211597 0.69993644 0.97225084 1
O O10 1 0.91297460 0.08702540 0.75000000 1
O O11 1 0.21359107 0.23958956 0.38415031 1
O O12 1 0.30006356 0.71788403 0.52774916 1
O O13 1 0.23958956 0.21359107 0.88415031 1
| 0
| null | null | -0.000023
| 2,975.90731
| 122.085327
|
[
0.004866487992688185,
3.8764004600548407,
1.9099437970116901,
-0.0048664870228883874,
3.8764004600548407,
5.709172427011691,
2.7486054627531504,
1.9614828470433732,
0.0015422323205094572,
2.738872487737574,
1.9614828470433732,
3.8007708623205096,
5.4248490349079725,
0,
1.8996143150000002,
0.06262891509202699,
0,
5.698842945,
2.559471111682385,
0,
5.698842945,
2.9280068383176148,
0,
1.8996143150000002,
2.7383336999977237,
4.221216146786426,
5.707218446165556,
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1.6166671603117888,
3.8027248431666436,
2.7491442510583415,
4.221216146786426,
1.907989816165556,
0.005405275732538248,
1.6166671603117888,
0.003496213166643369
] |
[
5.48747795,
0,
3.3601111534295896e-16,
-2.743738974269738,
5.837883307098214,
-1.8877426006678009,
0,
0,
7.59845726
] |
[
56,
56,
56,
56,
57,
57,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003417168>
|
Ba2LaO3
|
C2/c
|
Ba-La-O
| 12
|
# generated using pymatgen
data_Ba2LaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48747795
_cell_length_b 6.72105328
_cell_length_c 7.59845726
_cell_angle_alpha 106.31213913
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.09372626
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LaO3
_chemical_formula_sum 'Ba4 La2 O6'
_cell_volume 243.41852252
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33289077 0.66400787 0.41632395 1
Ba Ba1 1 0.33111710 0.66400787 0.91632395 1
Ba Ba2 1 0.66888290 0.33599213 0.08367605 1
Ba Ba3 1 0.66710923 0.33599213 0.58367605 1
La La4 1 0.98858694 0.00000000 0.25000000 1
La La5 1 0.01141306 0.00000000 0.75000000 1
O O6 1 0.46642030 0.00000000 0.75000000 1
O O7 1 0.53357970 1.00000000 0.25000000 1
O O8 1 0.86055151 0.72307306 0.93074081 1
O O9 1 0.13747845 0.27692694 0.56925919 1
O O10 1 0.86252155 0.72307306 0.43074081 1
O O11 1 0.13944849 0.27692694 0.06925919 1
| 0.07588
| null | null | -0.000003
| 2,353.574272
| 64.668648
|
[
2.151370000520156,
5.3178373844643865,
5.959491622374118,
3.0760642839619797e-10,
3.144828014086169,
2.960685943923007,
2.1513700002778746,
2.8408659983010303,
8.922223530710896,
5.498874940035344e-10,
5.621799400249525,
-0.002045964413772092,
2.1513700001538596,
1.5729894682901862,
5.459216021270412,
6.739029020289998e-10,
6.88967593026037,
3.4609615450267124,
2.1513700001488796,
1.5220780732525057,
0.5056314789580684,
2.1513700007902745,
8.079408207980999,
1.6153937129160107,
3.748769984927886e-11,
0.3832571905695576,
7.304783853381114,
2.151370000803707,
8.216740342068677,
-1.3110325733093695,
2.4054770218774878e-11,
0.24592505648187912,
10.231210139606494,
6.788827272182756e-10,
6.94058732529805,
8.414546087339057,
2.1513700000538094,
0.5501240268981774,
3.034310546968361,
2.4132080401237573e-10,
2.467154694301038,
-0.329613572342984,
2.1513700005864416,
5.995510704249519,
9.24979113864011,
2.6566861663623543e-10,
2.7160755343340037,
6.28246678801363,
7.73952843719244e-10,
7.912541371652378,
5.885867019328764,
2.1513700005620935,
5.746589864216552,
2.637710778283495
] |
[
4.30274,
0,
2.634668384281641e-16,
-2.1513699991722377,
8.462665398550556,
-2.820940383702875,
0,
0,
11.74111795
] |
[
19,
19,
19,
19,
47,
47,
47,
47,
47,
47,
47,
47,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-7494
|
K2Ag4S3
|
C2/m
|
Ag-K-S
| 18
|
# generated using pymatgen
data_K2Ag4S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30274000
_cell_length_b 9.17620854
_cell_length_c 11.74111795
_cell_angle_alpha 107.90375301
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.55925517
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Ag4S3
_chemical_formula_sum 'K4 Ag8 S6'
_cell_volume 427.52520601
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81419400 0.62838800 0.65855200 1
K K1 1 0.18580600 0.37161200 0.34144800 1
K K2 1 0.66784700 0.33569400 0.84056700 1
K K3 1 0.33215300 0.66430600 0.15943300 1
Ag Ag4 1 0.59293700 0.18587400 0.50962400 1
Ag Ag5 1 0.40706300 0.81412600 0.49037600 1
Ag Ag6 1 0.58992900 0.17985800 0.08627800 1
Ag Ag7 1 0.97735600 0.95471200 0.36696500 1
Ag Ag8 1 0.02264400 0.04528800 0.63303500 1
Ag Ag9 1 0.98547000 0.97094000 0.12161800 1
Ag Ag10 1 0.01453000 0.02906000 0.87838200 1
Ag Ag11 1 0.41007100 0.82014200 0.91372200 1
S S12 1 0.53250300 0.06500600 0.27405300 1
S S13 1 0.14576700 0.29153400 0.04197100 1
S S14 1 0.85423300 0.70846600 0.95802900 1
S S15 1 0.16047400 0.32094800 0.61219400 1
S S16 1 0.46749700 0.93499400 0.72594700 1
S S17 1 0.83952600 0.67905200 0.38780600 1
| 0.016519
| 0.1283
| null | -0.000005
| 2,085.074548
| 24.948437
|
[
1.7172577528991035,
5.2059090172739255,
6.065586188170165,
6.374604079133047,
3.2757904148594053,
3.9338808680947954,
3.468244368595051,
0.19481559665654308,
7.40102199531624,
7.530827207602658,
1.7353030057579746,
7.854805053094794,
2.8734808813687143,
3.6654216081724953,
9.986510373170166,
5.779840591906709,
6.746396426375355,
6.51936924594872,
4.62404248025088,
3.4706060115159505,
6.960195620632479,
0,
0,
0,
3.4174601872752515,
2.5649976012829367,
5.144025283234102,
1.2065822929756307,
0.9056084102330136,
1.8161703373983786,
8.041502667526132,
6.035603612798887,
12.104220903866581,
5.8306247732265115,
4.376214421748964,
8.776365958030858
] |
[
7.228929035384158,
0,
3.0392714356324797,
2.0191559251176034,
6.941212023031901,
3.03927143563248,
0,
0,
7.84184837
] |
[
19,
19,
19,
19,
19,
19,
47,
47,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm002236671>
|
K3AgS2
|
R-3c
|
Ag-K-S
| 12
|
# generated using pymatgen
data_K3AgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84184837
_cell_length_b 7.84184837
_cell_length_c 7.84184837
_cell_angle_alpha 67.19656840
_cell_angle_beta 67.19656840
_cell_angle_gamma 67.19656840
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3AgS2
_chemical_formula_sum 'K6 Ag2 S4'
_cell_volume 393.48457479
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97193349 0.52806651 1
K K1 1 0.52806651 0.25000000 0.97193349 1
K K2 1 0.97193349 0.52806651 0.25000000 1
K K3 1 0.75000000 0.02806651 0.47193349 1
K K4 1 0.47193349 0.75000000 0.02806651 1
K K5 1 0.02806651 0.47193349 0.75000000 1
Ag Ag6 1 0.50000000 0.50000000 0.50000000 1
Ag Ag7 1 1.00000000 0.00000000 0.00000000 1
S S8 1 0.63046834 0.63046834 0.63046834 1
S S9 1 0.86953166 0.86953166 0.86953166 1
S S10 1 0.13046834 0.13046834 0.13046834 1
S S11 1 0.36953166 0.36953166 0.36953166 1
| 0
| null | null | -0
| 3,662.958985
| 19.577541
|
[
2.802387484882964,
1.7486278848732857,
6.271792904641154,
1.9448295103196032,
5.245883654619857,
4.352562947710145,
0.6692669726091888,
3.3664800169987066,
1.497831359442933,
4.935507997156739,
0.1307757527478643,
2.3705838923643734,
4.077950022593378,
3.628031522494436,
0.4513539354333639,
-0.18829100195417103,
6.863735786745278,
-0.4213985974880761,
-0.8575579745633599,
3.4972557697465714,
-1.9192299569310096,
0,
0,
0,
4.568710390879992,
4.351281501956875,
-2.7875955668352423,
2.551887627804219,
6.140485807282839,
1.373889871304466,
2.1953293673983483,
0.8540257322103039,
0.5752954235718323,
0.17850660432257612,
2.643230037536267,
4.736780861711541
] |
[
6.462332944329288,
0,
-2.887525348736681,
-1.71511594912672,
6.994511539493144,
-3.8384599138620197,
0,
0,
8.675170557474999
] |
[
19,
19,
19,
19,
19,
19,
47,
47,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm002181751>
|
K3AgS2
|
Ibam
|
Ag-K-S
| 12
|
# generated using pymatgen
data_K3AgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07810354
_cell_length_b 8.16079585
_cell_length_c 8.67517056
_cell_angle_alpha 118.05725360
_cell_angle_beta 114.07623724
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3AgS2
_chemical_formula_sum 'K6 Ag2 S4'
_cell_volume 392.12519049
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.00000000 1
K K1 1 0.50000000 0.75000000 1.00000000 1
K K2 1 0.76869691 0.01869691 0.53739382 1
K K3 1 0.23130309 0.48130309 0.46260618 1
K K4 1 0.23130309 0.98130309 0.46260618 1
K K5 1 0.76869691 0.51869691 0.53739382 1
Ag Ag6 1 1.00000000 0.50000000 1.00000000 1
Ag Ag7 1 0.00000000 0.00000000 0.00000000 1
S S8 1 0.12791819 0.37790059 0.75580118 1
S S9 1 0.37211701 0.12209941 0.24419882 1
S S10 1 0.62788299 0.87790059 0.75580118 1
S S11 1 0.87208181 0.62209941 0.24419882 1
| 0.032683
| null | null | 0.000036
| 3,662.958985
| 17.5683
|
[
2.5477183641014647,
1.8015089318096413,
4.412777649999999,
1.273859182050732,
0.9007544659048211,
2.206388824999999,
0,
0,
0
] |
[
3.821577546152196,
0,
2.2063888250000003,
1.273859182050732,
3.6030178636192844,
2.206388825,
0,
0,
4.412777649999999
] |
[
12,
29,
51
] |
[
1,
1,
1
] |
mp-3522
|
MgCuSb
|
F-43m
|
Cu-Mg-Sb
| 3
|
# generated using pymatgen
data_MgCuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41277765
_cell_length_b 4.41277765
_cell_length_c 4.41277765
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCuSb
_chemical_formula_sum 'Mg1 Cu1 Sb1'
_cell_volume 60.76047169
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Cu Cu1 1 0.75000000 0.75000000 0.75000000 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
| 0
| 0
| 67.610288
| 0
| 2,487.729652
| 64.356346
|
[
3.428891708799235,
4.227647501757616,
3.1884074946916443,
0.8333580579744221,
1.027487716460698,
3.004144987994578,
-0.2314855776474433,
2.627567609109157,
-0.8344747267974969,
2.3626104610342717,
2.1084583154442957e-17,
-0.6553946210298226,
2.5613416125034387,
4.284989803064193,
0.06100475509880772,
1.7009081542702191,
0.9701454151541219,
6.1315477275874155,
1.5217915958916493,
3.003277983643697,
5.485856351749273,
2.740458170882008,
2.251857234574618,
0.7066961309369499
] |
[
4.7252209220685435,
0,
-1.3107892420596452,
-0.46297115529488664,
5.255135218218314,
-1.668949453594994,
0,
0,
9.172291178340862
] |
[
19,
19,
19,
47,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003562098>
|
K3AgS4
|
Immm
|
Ag-K-S
| 8
|
# generated using pymatgen
data_K3AgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90365998
_cell_length_b 5.53318902
_cell_length_c 9.17229118
_cell_angle_alpha 107.55524488
_cell_angle_beta 105.50416037
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3AgS4
_chemical_formula_sum 'K3 Ag1 S4'
_cell_volume 227.76335248
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19552070 0.19552070 0.39104140 1
K K1 1 0.80447930 0.80447930 0.60895860 1
K K2 1 1.00000000 0.50000000 1.00000000 1
Ag Ag3 1 0.50000000 0.00000000 0.00000000 1
S S4 1 0.37805149 0.57149395 0.75610298 1
S S5 1 0.62194851 0.42850605 0.24389702 1
S S6 1 0.62194851 0.81539097 0.24389702 1
S S7 1 0.37805149 0.18460903 0.75610298 1
| 0.065159
| null | null | -0
| 3,179.754691
| 20.067503
|
[
0,
0,
0,
0.8837679193620871,
3.7144249000381846,
5.57133794795027,
0.6963454719710672,
3.079544178560459,
2.64016769523135,
2.9631075478064486,
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1.3513260536043996,
0.6797865933835138,
1.1859583783501553,
1.3513260536043996,
4.337485604833222
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[
7.492231404209483,
0,
-0.8664945955277158,
-0.9724824225291062,
7.428849800076369,
-0.8664945955277157,
0,
0,
7.54217106
] |
[
19,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003684931>
|
K(Ag2S)6
|
R-3m
|
Ag-K-S
| 19
|
# generated using pymatgen
data_K(Ag2S)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54217106
_cell_length_b 7.54217106
_cell_length_c 7.54217106
_cell_angle_alpha 96.59708593
_cell_angle_beta 96.59708593
_cell_angle_gamma 96.59708593
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(Ag2S)6
_chemical_formula_sum 'K1 Ag12 S6'
_cell_volume 419.78714830
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.50000000 0.81714271 0.18285729 1
Ag Ag2 1 0.58546151 0.85325108 0.58546151 1
Ag Ag3 1 0.85325108 0.58546151 0.58546151 1
Ag Ag4 1 0.41453849 0.41453849 0.14674892 1
Ag Ag5 1 0.14674892 0.41453849 0.41453849 1
Ag Ag6 1 0.41453849 0.14674892 0.41453849 1
Ag Ag7 1 0.81714271 0.18285729 0.50000000 1
Ag Ag8 1 0.18285729 0.50000000 0.81714271 1
Ag Ag9 1 0.50000000 0.18285729 0.81714271 1
Ag Ag10 1 0.18285729 0.81714271 0.50000000 1
Ag Ag11 1 0.81714271 0.50000000 0.18285729 1
Ag Ag12 1 0.58546151 0.58546151 0.85325108 1
S S13 1 0.18190246 0.61689407 0.18190246 1
S S14 1 0.61689407 0.18190246 0.18190246 1
S S15 1 0.18190246 0.18190246 0.61689407 1
S S16 1 0.38310593 0.81809754 0.81809754 1
S S17 1 0.81809754 0.38310593 0.81809754 1
S S18 1 0.81809754 0.81809754 0.38310593 1
| 0.068276
| null | null | -0
| 1,498.180406
| 39.892124
|
[
-1.3426156475815687e-16,
2.19265775,
2.596758681866076,
2.19265775,
0,
4.974208918133924,
0,
0,
0,
2.19265775,
2.19265775,
2.6852312951631373e-16,
2.19265775,
0,
1.6362359278088043,
-1.3426156475815687e-16,
2.19265775,
5.934731672191196
] |
[
4.3853155,
0,
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-2.6852312951631373e-16,
4.3853155,
2.6852312951631373e-16,
0,
0,
7.5709676
] |
[
19,
19,
47,
47,
16,
16
] |
[
1,
1,
1
] |
alex<agm002183295>
|
KAgS
|
P4/nmm
|
Ag-K-S
| 6
|
# generated using pymatgen
data_KAgS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38531550
_cell_length_b 4.38531550
_cell_length_c 7.57096760
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAgS
_chemical_formula_sum 'K2 Ag2 S2'
_cell_volume 145.59721784
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.34298901 1
K K1 1 0.50000000 0.00000000 0.65701099 1
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.00000000 1
S S4 1 0.50000000 0.00000000 0.21611979 1
S S5 1 0.00000000 0.50000000 0.78388021 1
| 0.059272
| null | null | -0
| 2,595.008364
| 37.857815
|
[
-9.023712880621796e-16,
2.5308229763494876,
4.718883520000001,
2.19175699,
1.2654114881747436,
2.359441760000001,
0,
0,
2.35944176
] |
[
4.38351398,
0,
1.2417484481036855e-15,
-2.1917569900000013,
3.796234464524231,
2.684128182312337e-16,
0,
0,
4.71888352
] |
[
19,
47,
16
] |
[
1,
1,
1
] |
alex<agm001265924>
|
KAgS
|
P-6m2
|
Ag-K-S
| 3
|
# generated using pymatgen
data_KAgS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38351398
_cell_length_b 4.38351398
_cell_length_c 4.71888352
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAgS
_chemical_formula_sum 'K1 Ag1 S1'
_cell_volume 78.52621785
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Ag Ag1 1 0.33333333 0.66666667 0.50000000 1
S S2 1 0.00000000 0.00000000 0.50000000 1
| 0.02344
| null | null | 0.000008
| 2,595.008364
| 37.222652
|
[
1.1524637787074061,
3.2192404738382376,
4.759099095,
2.8605587288885097,
1.873202004112355,
1.5863663650000002,
0,
0,
3.17273273,
0,
0,
0,
3.833871026788335,
1.1061979239869766,
4.759099095,
0.1791514808075823,
3.9862445539636164,
1.5863663650000002
] |
[
5.237613289999999,
0,
3.207113175385068e-16,
-1.2245907824040818,
5.092442477950593,
3.2071131753850686e-16,
0,
0,
6.34546546
] |
[
19,
19,
47,
47,
16,
16
] |
[
1,
1,
1
] |
alex<agm002183296>
|
KAgS
|
Cmcm
|
Ag-K-S
| 6
|
# generated using pymatgen
data_KAgS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23761329
_cell_length_b 5.23761329
_cell_length_c 6.34546546
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.52131143
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAgS
_chemical_formula_sum 'K2 Ag2 S2'
_cell_volume 169.24780555
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63216040 0.36783960 0.25000000 1
K K1 1 0.36783960 0.63216040 0.75000000 1
Ag Ag2 1 0.00000000 0.00000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.21722345 0.78277655 0.25000000 1
S S5 1 0.78277655 0.21722345 0.75000000 1
| 0
| null | null | 0.000055
| 2,595.008364
| 21.39706
|
[
0,
0,
0,
0,
0,
4.65827546,
2.2018254950000005,
1.271224542246831,
2.3291377300000007,
-5.330421655920978e-16,
2.542449084493662,
6.98741319,
-5.330421655920978e-16,
2.542449084493662,
2.3291377300000002,
2.2018254950000005,
1.271224542246831,
6.987413190000001
] |
[
4.403650990000001,
0,
1.2474527987755519e-15,
-2.2018254950000014,
3.8136736267404925,
2.6964585447327867e-16,
0,
0,
9.31655092
] |
[
19,
19,
47,
47,
16,
16
] |
[
1,
1,
1
] |
alex<agm003278121>
|
KAgS
|
P6_3/mmc
|
Ag-K-S
| 6
|
# generated using pymatgen
data_KAgS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40365099
_cell_length_b 4.40365099
_cell_length_c 9.31655092
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAgS
_chemical_formula_sum 'K2 Ag2 S2'
_cell_volume 156.46297279
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
K K1 1 0.00000000 0.00000000 0.50000000 1
Ag Ag2 1 0.33333333 0.66666667 0.75000000 1
Ag Ag3 1 0.66666667 0.33333333 0.25000000 1
S S4 1 0.66666667 0.33333333 0.75000000 1
S S5 1 0.33333333 0.66666667 0.25000000 1
| 0.014801
| null | null | 0.000021
| 2,595.008364
| 35.430027
|
[
0,
0,
4.86883522,
-1.315015320365018e-16,
2.147582995,
1.698817138792539,
-1.315015320365018e-16,
2.147582995,
8.038853301207462,
2.147582995,
0,
8.038853301207462,
2.147582995,
0,
1.698817138792539,
0,
0,
0,
2.147582995,
2.147582995,
3.1135271284372985,
2.147582995,
2.147582995,
6.624143311562703
] |
[
4.29516599,
0,
2.630030640730036e-16,
-2.630030640730036e-16,
4.29516599,
2.630030640730036e-16,
0,
0,
9.73767044
] |
[
19,
47,
47,
47,
47,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003561289>
|
KAg4S3
|
P4/mmm
|
Ag-K-S
| 8
|
# generated using pymatgen
data_KAg4S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29516599
_cell_length_b 4.29516599
_cell_length_c 9.73767044
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAg4S3
_chemical_formula_sum 'K1 Ag4 S3'
_cell_volume 179.64493446
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Ag Ag1 1 0.00000000 0.50000000 0.17445827 1
Ag Ag2 1 0.00000000 0.50000000 0.82554173 1
Ag Ag3 1 0.50000000 0.00000000 0.82554173 1
Ag Ag4 1 0.50000000 0.00000000 0.17445827 1
S S5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.50000000 0.50000000 0.31974045 1
S S7 1 0.50000000 0.50000000 0.68025955 1
| 0.087031
| null | null | 0.000019
| 1,732.221952
| 38.82925
|
[
5.05165719219106,
0.1362945667715841,
3.6685596829964604,
1.225876867296959,
4.331941137173226,
2.891993170892052,
3.4164088627370774,
1.9281436860668975,
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6.12379025646854,
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0.8391286934647464,
3.1300424116200616,
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3.8031570365692913,
3.130042411620061,
4.847653553972045,
2.5772109181713634,
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3.5323029421918255,
2.6133771933893777,
2.065074811862674,
1.4644341628702087,
4.8717635611132755
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[
5.928056686209089,
0,
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6.260084823240123,
-3.033290636559474,
0,
0,
8.248916279619413
] |
[
19,
19,
19,
19,
14,
14,
33,
33,
33,
33
] |
[
1,
1,
1
] |
mp-6984
|
K2SiAs2
|
Ibam
|
As-K-Si
| 10
|
# generated using pymatgen
data_K2SiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43864400
_cell_length_b 7.07408800
_cell_length_c 8.24891628
_cell_angle_alpha 115.39072724
_cell_angle_beta 112.97143223
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SiAs2
_chemical_formula_sum 'K4 Si2 As4'
_cell_volume 306.11841889
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14311700 0.30800600 0.28623400 1
K K1 1 0.64311700 0.97822800 0.28623400 1
K K2 1 0.35688300 0.02177200 0.71376600 1
K K3 1 0.85688300 0.69199400 0.71376600 1
Si Si4 1 0.75000000 0.50000000 0.00000000 1
Si Si5 1 0.25000000 0.50000000 0.00000000 1
As As6 1 0.39909500 0.56425800 0.79819000 1
As As7 1 0.89909500 0.23393200 0.79819000 1
As As8 1 0.10090500 0.76606800 0.20181000 1
As As9 1 0.60090500 0.43574200 0.20181000 1
| 0
| 1.0036
| null | 0.000002
| 4,648.013375
| 22.637718
|
[
6.597876544232868,
2.206196729048149,
9.994586016064503,
3.4781785419321802,
0.07734702238513151,
6.963229655026677,
0.19733154174269862,
6.508666135883911,
2.324213416163183,
3.3170295440433875,
8.637515842546929,
5.3555697772010085,
1.7126499884832298,
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3.515066034533252,
3.6155319723502206,
2.7032865074470824,
6.450716306669031,
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6.040196361215325,
5.1997968303988085,
8.703267459877464,
4.091921578528485,
2.264146558263029,
4.558779688443074
] |
[
6.700894883332952,
0,
0.10164903087851777,
0.0943132026426155,
8.71486286493206,
2.9999235413491676,
0,
0,
9.21722686
] |
[
19,
19,
19,
19,
19,
19,
14,
14,
14,
14,
33,
33,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] |
alex<agm003340641>
|
K3(SiAs2)2
|
C2/c
|
As-K-Si
| 18
|
# generated using pymatgen
data_K3(SiAs2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70166582
_cell_length_b 9.21722686
_cell_length_c 9.21722686
_cell_angle_alpha 71.00599567
_cell_angle_beta 89.13091999
_cell_angle_gamma 89.13091999
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3(SiAs2)2
_chemical_formula_sum 'K6 Si4 As8'
_cell_volume 538.26189893
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98106312 0.25315335 0.99112470 1
K K1 1 0.51893688 0.00887530 0.74684665 1
K K2 1 0.01893688 0.74684665 0.00887530 1
K K3 1 0.48106312 0.99112470 0.25315335 1
K K4 1 0.25000000 0.39682957 0.60317043 1
K K5 1 0.75000000 0.60317043 0.39682957 1
Si Si6 1 0.45010966 0.40316778 0.16857103 1
Si Si7 1 0.04989034 0.83142897 0.59683222 1
Si Si8 1 0.54989034 0.59683222 0.83142897 1
Si Si9 1 0.95010966 0.16857103 0.40316778 1
As As10 1 0.48808000 0.32839473 0.94375278 1
As As11 1 0.01192000 0.05624722 0.67160527 1
As As12 1 0.51192000 0.67160527 0.05624722 1
As As13 1 0.98808000 0.94375278 0.32839473 1
As As14 1 0.10699635 0.40334152 0.25980289 1
As As15 1 0.39300365 0.74019711 0.59665848 1
As As16 1 0.89300365 0.59665848 0.74019711 1
As As17 1 0.60699635 0.25980289 0.40334152 1
| 0.09074
| null | null | 0.002539
| 4,437.133413
| 24.531521
|
[
1.9064212949999995,
2.5501283933255054,
5.770529305645409,
-9.878011296795019e-17,
1.613201668215272,
0.9313824174012397,
-3.840791891527193e-16,
6.272489168634257,
1.758658475197515,
1.9064212949999992,
6.272489168634256,
-0.6767886812908261,
1.9064212949999995,
3.722360775308752,
2.1491059956454097,
-2.852990761847691e-16,
4.659287500418985,
4.552805727401237,
1.9064212949999997,
1.6975095154313721e-32,
1.1673463683740509e-16,
-1.2802639638423976e-16,
2.0908297228780857,
3.6214233099999973,
-2.560527927684795e-16,
4.181659445756171,
-2.0584061607061462e-15
] |
[
3.81284259,
0,
2.3346927367481017e-16,
-3.840791891527193e-16,
6.272489168634257,
-3.6214233100000026,
0,
0,
7.242846619999999
] |
[
22,
22,
22,
22,
22,
22,
50,
51,
51
] |
[
1,
1,
1
] |
alex<agm002358623>
|
Ti6SnSb2
|
P-62m
|
Sb-Sn-Ti
| 9
|
# generated using pymatgen
data_Ti6SnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81284259
_cell_length_b 7.24284662
_cell_length_c 7.24284662
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti6SnSb2
_chemical_formula_sum 'Ti6 Sn1 Sb2'
_cell_volume 173.22002040
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.40655764 0.40655764 1
Ti Ti1 1 0.00000000 0.00000000 0.25718684 1
Ti Ti2 1 0.00000000 0.25718684 0.00000000 1
Ti Ti3 1 0.50000000 0.59344236 0.00000000 1
Ti Ti4 1 0.50000000 0.00000000 0.59344236 1
Ti Ti5 1 0.00000000 0.74281316 0.74281316 1
Sn Sn6 1 0.50000000 0.00000000 0.00000000 1
Sb Sb7 1 0.00000000 0.66666667 0.33333333 1
Sb Sb8 1 0.00000000 0.33333333 0.66666667 1
| 0.066386
| null | null | 0.000001
| 2,274.952882
| 116.153877
|
[
1.1471307025,
0.8365336261571475,
8.27486829591502,
3.4413921074999996,
2.3678462888428524,
3.7309435459150206,
1.1471307024999997,
4.040913541157147,
5.356905954084981,
3.441392107499999,
5.5722262038428525,
0.8129812040849806,
1.1471307025,
0.7652059877895984,
2.2169910639164403,
1.1471307025,
0.8551815150724902,
5.249637704268721,
3.4413921074999996,
2.34919839992751,
0.7057129542687204,
3.4413921074999996,
2.4391739272104016,
6.760915813916441,
1.1471307024999997,
3.9695859027895986,
2.32693368608356,
1.1471307024999997,
4.05956143007249,
8.382136545731282,
3.441392107499999,
5.55357831492751,
3.838211795731281,
3.441392107499999,
5.643553842210402,
6.870858436083561
] |
[
4.58852281,
0,
2.8096598860405594e-16,
-3.924233606156818e-16,
6.40875983,
3.924233606156818e-16,
0,
0,
9.0878495
] |
[
12,
12,
12,
12,
48,
48,
48,
48,
48,
48,
48,
48
] |
[
1,
1,
1
] |
alex<agm003211140>
|
MgCd2
|
Pnma
|
Cd-Mg
| 12
|
# generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58852281
_cell_length_b 6.40875983
_cell_length_c 9.08784950
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd2
_chemical_formula_sum 'Mg4 Cd8'
_cell_volume 267.24403327
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.25000000 0.13052972 0.91054196 1
Mg Mg1 1 0.75000000 0.36947028 0.41054196 1
Mg Mg2 1 0.25000000 0.63052972 0.58945804 1
Mg Mg3 1 0.75000000 0.86947028 0.08945804 1
Cd Cd4 1 0.25000000 0.11940001 0.24395112 1
Cd Cd5 1 0.25000000 0.13343947 0.57765456 1
Cd Cd6 1 0.75000000 0.36656053 0.07765456 1
Cd Cd7 1 0.75000000 0.38059999 0.74395112 1
Cd Cd8 1 0.25000000 0.61940001 0.25604888 1
Cd Cd9 1 0.25000000 0.63343947 0.92234544 1
Cd Cd10 1 0.75000000 0.86656053 0.42234544 1
Cd Cd11 1 0.75000000 0.88059999 0.75604888 1
| 0.063229
| null | null | -0.000211
| 1,221.951454
| 42.706867
|
[
4.330720315605817,
3.062281702587219,
7.50102762,
4.322629490683389,
1.5340013898776297,
5.00068508,
2.1694055702641215,
1.5340013898776301,
6.243849490079605,
2.8871468770705446,
3.5640803705996924,
5.00068508,
2.1694055702641215,
1.5340013898776301,
3.7575206699203942,
0,
0,
0
] |
[
4.330720315605817,
0,
2.5003425400000006,
1.4435734385352716,
4.083042270116292,
2.50034254,
0,
0,
5.000685079999999
] |
[
12,
29,
29,
29,
29,
51
] |
[
1,
1,
1
] |
alex<agm003199716>
|
MgCu4Sb
|
F-43m
|
Cu-Mg-Sb
| 6
|
# generated using pymatgen
data_MgCu4Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00068508
_cell_length_b 5.00068508
_cell_length_c 5.00068508
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCu4Sb
_chemical_formula_sum 'Mg1 Cu4 Sb1'
_cell_volume 88.42468437
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.25000000 0.25000000 0.25000000 1
Cu Cu1 1 0.62429941 0.62429941 0.62429941 1
Cu Cu2 1 0.12710177 0.62429941 0.62429941 1
Cu Cu3 1 0.62429941 0.62429941 0.12710177 1
Cu Cu4 1 0.62429941 0.12710177 0.62429941 1
Sb Sb5 1 0.00000000 0.00000000 0.00000000 1
| 0.091131
| null | null | -0
| 2,017.275496
| 101.232468
|
[
2.6457920558975534,
2.8064010631510885,
0.41975740113030063,
1.397194904448774,
4.679359465035121,
4.625335416993738,
1.0389531795571303,
1.7794148068986515,
3.439396204334634,
4.31285428394471,
3.811460988375422,
5.938473449897338,
3.4526041167997423,
3.4397111533987528,
3.090663457711878,
3.0943623919080987,
0.5397664952622826,
1.904724245052773,
1.8457652404593206,
2.412724897146316,
6.110302260916209,
0.17870301241216324,
1.4076649719219825,
0.5915862121491721,
0.5858572839067849,
4.149921463474487,
1.9394476657814748,
3.905700012450089,
1.069204496822917,
4.590611996265038,
2.308358967093052,
0,
-0.6972959059565145
] |
[
4.616717934186104,
0,
-1.394591811913029,
-0.1251606378292309,
5.219125960297404,
-0.4143372679979678,
0,
0,
8.338988741957508
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
50,
50,
51
] |
[
1,
1,
1
] |
alex<agm003526403>
|
Ti8Sn2Sb
|
C2/m
|
Sb-Sn-Ti
| 11
|
# generated using pymatgen
data_Ti8Sn2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82275552
_cell_length_b 5.23704271
_cell_length_c 8.33898874
_cell_angle_alpha 94.53779249
_cell_angle_beta 106.80821699
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti8Sn2Sb
_chemical_formula_sum 'Ti8 Sn2 Sb1'
_cell_volume 200.92987191
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.41233300 0.46228524 0.82466600 1
Ti Ti1 1 0.67305532 0.10342086 0.34611065 1
Ti Ti2 1 0.76571547 0.65905885 0.53143094 1
Ti Ti3 1 0.04601979 0.26971278 0.09203959 1
Ti Ti4 1 0.23428453 0.34094115 0.46856906 1
Ti Ti5 1 0.32694468 0.89657914 0.65388935 1
Ti Ti6 1 0.58766700 0.53771476 0.17533400 1
Ti Ti7 1 0.95398021 0.73028722 0.90796041 1
Sn Sn8 1 0.85154450 0.20486275 0.70308900 1
Sn Sn9 1 0.14845550 0.79513725 0.29691100 1
Sb Sb10 1 0.50000000 0.00000000 0.00000000 1
| 0.064229
| null | null | 0.001953
| 1,895.328493
| 106.875572
|
[
-2.8797308219030727e-16,
4.70295733252731,
4.841077374502764,
-6.739909157025328e-19,
0.011007106966217386,
9.345207983166638,
1.5618404999999997,
2.356982219746764,
7.093142678834702,
0,
0,
0,
1.5618404999999997,
2.3577883076659174,
2.4779614688625227,
1.5618404999999997,
2.3561761318276107,
11.70832388880688,
1.5618404999999997,
3.8287196294721593,
5.72241511665397,
1.5618404999999997,
3.73461004340211,
0.9739834729241679,
1.5618404999999997,
3.8065262848910235,
10.269786814683732,
-1.9827831339919957e-16,
3.238130594670212,
7.996019460573058,
-2.0345404406706343e-16,
3.322656691034771,
12.697627039963798,
-2.0516600985765517e-16,
3.350615214125407,
3.434297679587106,
-9.036875970681023e-17,
1.475833844823315,
6.190265897096344,
-8.519302903894637e-17,
1.3913077484587568,
1.4886583177056034,
-8.348106324835462e-17,
1.3633492253681205,
10.751987678082296,
1.5618405,
0.8852448100213685,
8.463870241015432,
1.5618405,
0.9074381546025041,
3.91649854298567,
1.5618405,
0.9793543960914173,
13.212301884745235
] |
[
3.123681,
0,
1.9127029691037018e-16,
-2.886470731060098e-16,
4.713964439493528,
0.003835667669402083,
0,
0,
14.18244969
] |
[
22,
22,
22,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-753512
|
TiWO4
|
P2/m
|
O-Ti-W
| 18
|
# generated using pymatgen
data_TiWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12368100
_cell_length_b 4.71396600
_cell_length_c 14.18244969
_cell_angle_alpha 89.95337947
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiWO4
_chemical_formula_sum 'Ti3 W3 O12'
_cell_volume 208.83545353
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.99766500 0.34107300 1
Ti Ti1 1 0.00000000 0.00233500 0.65892700 1
Ti Ti2 1 0.50000000 0.50000000 0.50000000 1
W W3 1 0.00000000 0.00000000 0.00000000 1
W W4 1 0.50000000 0.50017100 0.17458500 1
W W5 1 0.50000000 0.49982900 0.82541500 1
O O6 1 0.50000000 0.81220800 0.40326600 1
O O7 1 0.50000000 0.79224400 0.06846100 1
O O8 1 0.50000000 0.80750000 0.72390100 1
O O9 1 0.00000000 0.68692300 0.56361100 1
O O10 1 0.00000000 0.70485400 0.89511500 1
O O11 1 0.00000000 0.71078500 0.24195900 1
O O12 1 0.00000000 0.31307700 0.43638900 1
O O13 1 0.00000000 0.29514600 0.10488500 1
O O14 1 0.00000000 0.28921500 0.75804100 1
O O15 1 0.50000000 0.18779200 0.59673400 1
O O16 1 0.50000000 0.19250000 0.27609900 1
O O17 1 0.50000000 0.20775600 0.93153900 1
| 0.06652
| 0
| null | 0.028726
| 3,040.527608
| 199.413971
|
[
0,
0,
0,
1.9518485,
1.196176307846334,
2.07183814,
1.9518484999999999,
2.3923526156926678,
5.1544553292259825e-16
] |
[
3.903697,
0,
2.3903250179455626e-16,
-2.1973402299298678e-16,
3.588528923539002,
-2.0718381399999997,
0,
0,
4.14367628
] |
[
65,
15,
78
] |
[
1,
1,
1
] |
mp-7168
|
TbPPt
|
P-6m2
|
P-Pt-Tb
| 3
|
# generated using pymatgen
data_TbPPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90369700
_cell_length_b 4.14367628
_cell_length_c 4.14367628
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbPPt
_chemical_formula_sum 'Tb1 P1 Pt1'
_cell_volume 58.04681169
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.50000000 0.66666667 0.33333333 1
Pt Pt2 1 0.50000000 0.33333333 0.66666667 1
| 0
| 0
| null | 0
| 6,301.313215
| 132.995071
|
[
4.203815436653285,
2.0133610433467153,
5.121949283346716,
2.013361043346715,
5.121949283346715,
4.203815436653286,
1.0952271966532847,
1.0952271966532847,
1.095227196653285,
5.121949283346715,
4.203815436653285,
2.0133610433467157,
3.4202732645824265,
5.905491455417573,
0.31168502458242775,
0.311685024582427,
3.420273264582427,
5.9054914554175735,
5.905491455417573,
0.3116850245824272,
3.4202732645824274,
2.796903215417573,
2.796903215417573,
2.796903215417573,
1.067325627702811,
2.041262612297189,
4.175913867702811,
4.175913867702811,
1.0673256277028111,
2.041262612297189,
5.149850852297189,
5.149850852297189,
5.149850852297189,
2.0412626122971886,
4.175913867702811,
1.0673256277028116
] |
[
6.21717648,
0,
3.806922637983104e-16,
-3.806922637983104e-16,
6.21717648,
3.806922637983104e-16,
0,
0,
6.21717648
] |
[
65,
65,
65,
65,
15,
15,
15,
15,
78,
78,
78,
78
] |
[
1,
1,
1
] |
alex<agm002306830>
|
TbPPt
|
P2_13
|
P-Pt-Tb
| 12
|
# generated using pymatgen
data_TbPPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21717648
_cell_length_b 6.21717648
_cell_length_c 6.21717648
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbPPt
_chemical_formula_sum 'Tb4 P4 Pt4'
_cell_volume 240.31428428
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.67616151 0.32383849 0.82383849 1
Tb Tb1 1 0.32383849 0.82383849 0.67616151 1
Tb Tb2 1 0.17616151 0.17616151 0.17616151 1
Tb Tb3 1 0.82383849 0.67616151 0.32383849 1
P P4 1 0.55013289 0.94986711 0.05013289 1
P P5 1 0.05013289 0.55013289 0.94986711 1
P P6 1 0.94986711 0.05013289 0.55013289 1
P P7 1 0.44986711 0.44986711 0.44986711 1
Pt Pt8 1 0.17167369 0.32832631 0.67167369 1
Pt Pt9 1 0.67167369 0.17167369 0.32832631 1
Pt Pt10 1 0.82832631 0.82832631 0.82832631 1
Pt Pt11 1 0.32832631 0.67167369 0.17167369 1
| 0.092018
| null | null | 0
| 6,301.313215
| 104.177948
|
[
0,
0,
3.960278145,
0,
0,
0,
2.0611336500000004,
1.1899960676632957,
1.9801390725000019,
-5.966437455207086e-16,
2.379992135326592,
5.940417217500001,
-5.966437455207086e-16,
2.379992135326592,
1.9801390725000014,
2.0611336500000004,
1.1899960676632957,
5.940417217500001
] |
[
4.122267300000001,
0,
1.167743286732616e-15,
-2.0611336500000013,
3.569988202989887,
2.5241607270874007e-16,
0,
0,
7.92055629
] |
[
65,
65,
15,
15,
78,
78
] |
[
1,
1,
1
] |
alex<agm002179078>
|
TbPPt
|
P6_3/mmc
|
P-Pt-Tb
| 6
|
# generated using pymatgen
data_TbPPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12226730
_cell_length_b 4.12226730
_cell_length_c 7.92055629
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbPPt
_chemical_formula_sum 'Tb2 P2 Pt2'
_cell_volume 116.56243569
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.50000000 1
Tb Tb1 1 0.00000000 0.00000000 0.00000000 1
P P2 1 0.33333333 0.66666667 0.75000000 1
P P3 1 0.66666667 0.33333333 0.25000000 1
Pt Pt4 1 0.66666667 0.33333333 0.75000000 1
Pt Pt5 1 0.33333333 0.66666667 0.25000000 1
| 0.010662
| null | null | 0.000019
| 6,301.313215
| 132.727753
|
[
2.586356515413063,
4.31192696519576,
1.7505760298530637,
5.176318380404234,
1.4459244651143732,
3.124087355818592,
-1.1615301077553184,
5.247458179243062,
3.124087355818592,
4.658224405353388,
1.7566847675927737,
7.007149520818593,
-0.6434361327044725,
4.936697876764662,
7.007149520818592,
1.428431757235853,
2.381455679161675,
4.497598681784121,
3.334727984447195,
5.559598389487424,
5.317529504374449,
0.6800602882017209,
1.1337842548700123,
0.9306452072627349,
3.581375578576078,
5.970804812765515,
-0.31231353890931746,
4.330455854873755,
3.8130739090134784,
4.621192048915859,
1.325083763641323,
5.615739805755236,
4.621192048915859,
2.6897045090075933,
1.0776428386021997,
1.6269826627213269,
-0.3156675822248381,
2.880308735343957,
1.6269826627213269,
0.4334126940728372,
0.722577831591921,
6.560488250546502
] |
[
7.5869375868469255,
0,
-0.7589748091814078,
-3.5721493141980103,
6.693382644357436,
-0.7589748091814078,
0,
0,
7.76612433
] |
[
55,
55,
55,
55,
55,
55,
67,
67,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-753923
|
Cs3HoO3
|
C2/m
|
Cs-Ho-O
| 14
|
# generated using pymatgen
data_Cs3HoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62480588
_cell_length_b 7.62480588
_cell_length_c 7.76612433
_cell_angle_alpha 95.71269458
_cell_angle_beta 95.71269458
_cell_angle_gamma 117.14574650
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3HoO3
_chemical_formula_sum 'Cs6 Ho2 O6'
_cell_volume 394.38147199
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35579255 0.35579255 0.64867283 1
Cs Cs1 1 0.78397702 0.21602298 0.50000000 1
Cs Cs2 1 0.21602298 0.78397702 0.50000000 1
Cs Cs3 1 0.73754903 0.26245097 0.00000000 1
Cs Cs4 1 0.26245097 0.73754903 0.00000000 1
Cs Cs5 1 0.64420745 0.64420745 0.35132717 1
Ho Ho6 1 0.16938883 0.16938883 0.15294230 1
Ho Ho7 1 0.83061117 0.83061117 0.84705770 1
O O8 1 0.10795406 0.10795406 0.86585751 1
O O9 1 0.43032184 0.16100123 0.26728673 1
O O10 1 0.16100123 0.43032184 0.26728673 1
O O11 1 0.83899877 0.56967816 0.73271327 1
O O12 1 0.56967816 0.83899877 0.73271327 1
O O13 1 0.89204594 0.89204594 0.13414249 1
| 0.008377
| 2.1915
| null | null | 4,786.406856
| 21.681549
|
[
0,
0,
3.41762905,
0,
0,
0,
1.7661577449999997,
1.0196916495070922,
5.397864702187738,
-5.748111427579991e-16,
2.0393832990141845,
1.4373933978122624
] |
[
3.5323154900000002,
0,
1.0006235403679743e-15,
-1.766157745000001,
3.0590749485212765,
2.162919429203557e-16,
0,
0,
6.8352581
] |
[
11,
22,
16,
16
] |
[
1,
1,
1
] |
mp-752947
|
NaTiS2
|
P-3m1
|
Na-S-Ti
| 4
|
# generated using pymatgen
data_NaTiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53231549
_cell_length_b 3.53231549
_cell_length_c 6.83525810
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTiS2
_chemical_formula_sum 'Na1 Ti1 S2'
_cell_volume 73.85918661
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.33333333 0.66666667 0.21029102 1
S S3 1 0.66666667 0.33333333 0.78970898 1
| 0.007299
| 0
| 53.626334
| null | 1,127.607435
| 54.211483
|
[
0.8353379148802681,
0.503325746925287,
3.8703883377082087,
5.016442542617436,
3.0226147343409027,
1.795979334756585,
2.9906447046453675,
1.8019874986394442,
2.580009107983319,
2.0160765559669955,
1.2147697600151364,
6.390341251980986
] |
[
3.4263852509713453,
0,
0.8763661020642662,
1.6011186045288077,
3.0292796342209303,
0.8763661020642662,
0,
0,
7.1363631
] |
[
11,
22,
16,
16
] |
[
1,
1,
1
] |
mp-754850
|
NaTiS2
|
R3m
|
Na-S-Ti
| 4
|
# generated using pymatgen
data_NaTiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53668396
_cell_length_b 3.53668396
_cell_length_c 7.13636310
_cell_angle_alpha 75.65303877
_cell_angle_beta 75.65303877
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTiS2
_chemical_formula_sum 'Na1 Ti1 S2'
_cell_volume 74.07173131
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83384639 0.83384639 0.49846084 1
Ti Ti1 1 0.00220016 0.00220016 0.99339952 1
S S2 1 0.40514323 0.40514323 0.78457031 1
S S3 1 0.59899055 0.59899055 0.20302835 1
| 0.015768
| 0
| 51.916155
| 0.011071
| 1,127.607435
| 52.991573
|
[
2.5227574309275886,
1.523236510683035,
4.411683743502183,
0,
0,
0,
3.719572880481558,
2.2458715793427393,
6.863888150985733,
1.3259419813736195,
0.8006014420233313,
1.9594793360186344
] |
[
3.4424849635999237,
0,
0.9021585685021836,
1.6030298982552542,
3.046473021366071,
0.9021585685021836,
0,
0,
7.01905035
] |
[
11,
22,
16,
16
] |
[
1,
1,
1
] |
mp-7942
|
NaTiS2
|
R-3m
|
Na-S-Ti
| 4
|
# generated using pymatgen
data_NaTiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55873472
_cell_length_b 3.55873472
_cell_length_c 7.01905035
_cell_angle_alpha 75.31495722
_cell_angle_beta 75.31495722
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTiS2
_chemical_formula_sum 'Na1 Ti1 S2'
_cell_volume 73.61185247
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.26279617 0.26279617 0.21161149 1
S S3 1 0.73720383 0.73720383 0.78838851 1
| 0
| 0
| 51.961006
| null | 1,127.607435
| 50.218895
|
[
1.7651592600680044,
1.307401427863999,
9.299259690000001,
2.3800772325407483e-10,
4.575765272314867,
3.0997532300000006,
8.03544489165548e-11,
1.5448365051531636,
5.367184404795078,
1.7651592602256574,
4.338330195025702,
11.566690864795078,
8.03544489165548e-11,
1.5448365051531636,
0.832322055204923,
1.7651592602256574,
4.338330195025702,
7.031828515204923,
1.7651592425134597,
3.1731754427069814,
1.361170829785094,
1.7651592425134597,
3.1731754427069814,
4.838335630214907,
1.7792552387149718e-8,
2.709991257471885,
11.037842090214907,
1.7792552387149718e-8,
2.709991257471885,
7.560677289785095,
1.7651592426101805,
5.032663470425823,
9.299259690000001,
1.7695831475208175e-8,
0.8505032297530428,
3.09975323,
1.76515926,
0,
1.0808483188721553e-16,
1.76515926,
0,
6.19950646
] |
[
3.53031852,
0,
2.1616966377443105e-16,
-1.7651592596939878,
5.883166700178866,
3.761053498244274e-16,
0,
0,
12.39901292
] |
[
11,
11,
22,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003452668>
|
Na(TiS2)2
|
Cmcm
|
Na-S-Ti
| 14
|
# generated using pymatgen
data_Na(TiS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53031852
_cell_length_b 6.14226649
_cell_length_c 12.39901292
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.70111382
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(TiS2)2
_chemical_formula_sum 'Na2 Ti4 S8'
_cell_volume 257.52070812
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61111375 0.22222750 0.75000000 1
Na Na1 1 0.38888625 0.77777250 0.25000000 1
Ti Ti2 1 0.13129294 0.26258588 0.43287191 1
Ti Ti3 1 0.86870706 0.73741412 0.93287191 1
Ti Ti4 1 0.13129294 0.26258588 0.06712809 1
Ti Ti5 1 0.86870706 0.73741412 0.56712809 1
S S6 1 0.76968260 0.53936521 0.10978058 1
S S7 1 0.76968260 0.53936521 0.39021942 1
S S8 1 0.23031740 0.46063479 0.89021942 1
S S9 1 0.23031740 0.46063479 0.60978058 1
S S10 1 0.92771722 0.85543445 0.75000000 1
S S11 1 0.07228278 0.14456555 0.25000000 1
S S12 1 0.50000000 0.00000000 0.00000000 1
S S13 1 0.50000000 0.00000000 0.50000000 1
| 0.068969
| null | null | 0.002591
| 1,186.026456
| 52.184589
|
[
2.8492467915162134,
3.1669095425153873,
7.517891603797779,
0,
0,
0,
1.6597218328686993,
2.6514167918053073,
2.017136398057076,
4.038771750163727,
3.6824022932254663,
13.018646809538481,
4.984871332731998,
5.783295057710634,
6.009135519377689,
0.7136222503004291,
0.5505240273201398,
9.026647688217867,
4.673240975204507,
4.855002235305522,
8.31795855447808,
1.02525260782792,
1.4788168497252518,
6.717824653117474,
3.4860533534465437,
0.9581926921452442,
2.799886371212931,
2.212440229585883,
5.37562639288553,
12.235896836382626,
1.9702474109239148,
1.7245668767259565,
14.030267462755734,
3.7282461721085114,
4.6092522083048175,
1.0055157448398215,
2.5320797437011913,
2.219123948508757,
9.867763400761962,
3.1664138393312347,
4.114695136522017,
5.168019806833594
] |
[
3.7948305119724086,
0,
0.512202266162515,
1.9036630710600178,
6.3338190850307745,
0.20981199103545753,
0,
0,
14.313768950397582
] |
[
25,
25,
51,
51,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-10412
|
Mn(SbS2)2
|
C2/m
|
Mn-S-Sb
| 14
|
# generated using pymatgen
data_Mn(SbS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82924141
_cell_length_b 6.61704000
_cell_length_c 14.31376895
_cell_angle_alpha 87.38074387
_cell_angle_beta 82.31303288
_cell_angle_gamma 73.18113381
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(SbS2)2
_chemical_formula_sum 'Mn2 Sb4 S8'
_cell_volume 344.04245694
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 1.00000000 0.50000000 0.50000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Sb Sb2 1 0.64598101 0.58138735 0.12665063 1
Sb Sb3 1 0.35401899 0.41861265 0.87334937 1
Sb Sb4 1 0.76863286 0.08691818 0.37581610 1
Sb Sb5 1 0.23136714 0.91308182 0.62418390 1
S S6 1 0.61347380 0.23347949 0.53957291 1
S S7 1 0.38652620 0.76652051 0.46042709 1
S S8 1 0.99402408 0.84871802 0.16323382 1
S S9 1 0.00597592 0.15128198 0.83676618 1
S S10 1 0.65488376 0.72772085 0.96251163 1
S S11 1 0.34511624 0.27227915 0.03748837 1
S S12 1 0.84184624 0.64963888 0.66666864 1
S S13 1 0.15815376 0.35036112 0.33333136 1
| 0.013645
| 0
| null | 0.029111
| 2,472.631503
| 13.908462
|
[
2.960337363112521,
9.970681933235081e-18,
-1.4634250304918754,
-0.7234353901483317,
2.8705815698135524,
-1.463425027337524,
1.3186746504648563,
1.6922347040485826,
2.667524309856032,
3.155129295463522,
4.048928435578522,
-1.069383772360478,
0,
0,
0,
3.0684716235548106,
3.937721990740682,
1.7348296112642183,
0.5369720899202443,
5.249082478001419,
-1.893280075843176,
0.3834540757953493,
0.4920806616256845,
5.248011619199504,
4.958710102586354,
1.8034411488864224,
-1.8932800796294353
] |
[
5.920674726225042,
0,
-2.926850060983751,
-1.4468707802966636,
5.741163139627105,
-2.926850054675048,
0,
0,
7.451840653154353
] |
[
11,
11,
11,
11,
22,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm002165564>
|
Na4TiS4
|
I-42m
|
Na-S-Ti
| 9
|
# generated using pymatgen
data_Na4TiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60460752
_cell_length_b 6.60460752
_cell_length_c 7.45184065
_cell_angle_alpha 116.30521337
_cell_angle_beta 116.30521337
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4TiS4
_chemical_formula_sum 'Na4 Ti1 S4'
_cell_volume 253.29968470
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.50000000 0.00000000 1
Na Na1 1 0.50000000 0.00000000 0.00000000 1
Na Na2 1 0.29475468 0.29475468 0.58950936 1
Na Na3 1 0.70524532 0.70524532 0.41049064 1
Ti Ti4 1 0.00000000 0.00000000 0.00000000 1
S S5 1 0.68587530 0.08571097 0.77158627 1
S S6 1 0.91428903 0.91428903 0.22841373 1
S S7 1 0.08571097 0.68587530 0.77158627 1
S S8 1 0.31412470 0.31412470 0.22841373 1
| 0
| null | null | 0
| 935.620161
| 22.275785
|
[
4.6927410989144756,
3.0489241176115334,
3.214349448929356,
1.2448039871106844,
1.1191931437169764,
4.0057419990803895,
5.8704128278205365,
5.047223797972595,
6.4337603872389355,
2.422475716016745,
3.117492824078039,
7.225152937389969,
4.948723296635821,
0.5472562457785249,
7.118783801614213,
2.1664935182954,
5.619160695911048,
3.3207185847051126,
1.9919458499529983,
3.7833402438674106,
4.524068933917315,
5.123270964978222,
2.383076697822162,
5.91543345240201,
0.5966202872422516,
5.093500907194894,
8.242159404120692,
3.2207788496831777,
0.7220794075298247,
1.9537960524936768,
3.894437965248043,
5.4443375341597475,
8.485706333825648,
6.518596527688969,
1.0729160344946786,
2.1973429821986334
] |
[
6.528921081053312,
0,
0.9470292273862514,
0.5862957338779085,
6.166416941689572,
2.725243738933074,
0,
0,
6.76722942
] |
[
11,
11,
11,
11,
22,
22,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003413928>
|
Na2TiS3
|
C2/c
|
Na-S-Ti
| 12
|
# generated using pymatgen
data_Na2TiS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59724752
_cell_length_b 6.76722942
_cell_length_c 6.76722942
_cell_angle_alpha 66.25217845
_cell_angle_beta 81.74672771
_cell_angle_gamma 81.74672771
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2TiS3
_chemical_formula_sum 'Na4 Ti2 S6'
_cell_volume 272.44899179
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67436149 0.49444015 0.18149813 1
Na Na1 1 0.17436149 0.18149813 0.49444015 1
Na Na2 1 0.82563851 0.81850187 0.50555985 1
Na Na3 1 0.32563851 0.50555985 0.81850187 1
Ti Ti4 1 0.75000000 0.08874785 0.91125215 1
Ti Ti5 1 0.25000000 0.91125215 0.08874785 1
S S6 1 0.25000000 0.61353948 0.38646052 1
S S7 1 0.75000000 0.38646052 0.61353948 1
S S8 1 0.01720593 0.82600657 0.88290130 1
S S9 1 0.48279407 0.11709870 0.17399343 1
S S10 1 0.51720593 0.88290130 0.82600657 1
S S11 1 0.98279407 0.17399343 0.11709870 1
| 0.010008
| null | null | 0
| 1,030.153569
| 25.338892
|
[
0,
0,
3.47139852,
3.06109603210363,
0,
1.0362077364363809,
6.122192095792032,
1.7378743304378292,
2.0724154834806803,
3.0610960036695047,
3.8848025052241577,
1.0362077266238507,
3.0610960025637155,
1.9113993587763685,
4.507606246344691,
6.122192096897821,
3.7112774768856185,
5.54381400375984,
4.539462218714929,
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3.462883916067787,
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7.600558251613951,
3.521070135055975,
7.517712077599859,
1.8455848160644432,
0,
5.552328596804975
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[
6.12219206420726,
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2.0724154728727617,
3.061096035254277,
5.622676835661987,
1.036207737231769,
0,
0,
6.94279704
] |
[
11,
11,
11,
11,
22,
22,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm002224720>
|
Na2TiS3
|
C2/m
|
Na-S-Ti
| 12
|
# generated using pymatgen
data_Na2TiS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46344657
_cell_length_b 6.48525483
_cell_length_c 6.94279704
_cell_angle_alpha 80.80592933
_cell_angle_beta 71.29859116
_cell_angle_gamma 60.11117648
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2TiS3
_chemical_formula_sum 'Na4 Ti2 S6'
_cell_volume 238.99264902
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Na Na1 1 0.50000000 0.00000000 0.00000000 1
Na Na2 1 0.84545846 0.30908309 0.00000000 1
Na Na3 1 0.15454154 0.69091691 0.00000000 1
Ti Ti4 1 0.33002763 0.33994473 0.50000000 1
Ti Ti5 1 0.66997237 0.66005527 0.50000000 1
S S6 1 0.55458994 0.37377334 0.71222833 1
S S7 1 0.69854183 0.00000000 0.29025982 1
S S8 1 0.44541006 0.62622666 0.28777167 1
S S9 1 0.07163672 0.37377334 0.28777167 1
S S10 1 0.92836328 0.62622666 0.71222833 1
S S11 1 0.30145817 0.00000000 0.70974018 1
| 0
| null | null | 0.000006
| 1,030.153569
| 39.056751
|
[
0,
0,
9.655195595,
0,
0,
6.1508301882483005,
0,
0,
13.1595610017517,
0,
0,
0,
1.7262204350000003,
0.9966338328278828,
14.534027143093573,
-1.2776597816769699e-16,
1.9932676656557657,
4.776364046906429,
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1.9932676656557657,
17.902838817497095,
1.7262204350000003,
0.9966338328278828,
1.4075523725029058,
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1.9932676656557657,
11.658326197429629,
1.7262204350000003,
0.9966338328278828,
7.652064992570374
] |
[
3.4524408700000007,
0,
9.779969020407318e-16,
-1.7262204350000012,
2.9899014984836483,
2.1140103303455017e-16,
0,
0,
19.31039119
] |
[
11,
22,
22,
22,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm002166252>
|
Na(TiS2)3
|
P-3m1
|
Na-S-Ti
| 10
|
# generated using pymatgen
data_Na(TiS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45244087
_cell_length_b 3.45244087
_cell_length_c 19.31039119
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(TiS2)3
_chemical_formula_sum 'Na1 Ti3 S6'
_cell_volume 199.33070460
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Ti Ti1 1 0.00000000 0.00000000 0.68147563 1
Ti Ti2 1 0.00000000 0.00000000 0.31852437 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.33333333 0.66666667 0.24734683 1
S S5 1 0.66666667 0.33333333 0.75265317 1
S S6 1 0.66666667 0.33333333 0.07289093 1
S S7 1 0.33333333 0.66666667 0.92710907 1
S S8 1 0.66666667 0.33333333 0.39626670 1
S S9 1 0.33333333 0.66666667 0.60373330 1
| 0.029745
| null | null | 0.000013
| 1,207.993636
| 32.247185
|
[
0,
0,
0,
1.1571194287095983,
1.3215472781296045,
4.347177595257966,
2.0261076279348478,
2.3140195855849943,
0.6560896764178868,
1.728973283650637,
1.3634277412632748e-17,
-0.4602132150827151,
3.3205868119728597,
1.8177834318572994,
-1.4364727743994437,
2.6194871582584254,
2.991718951562672,
2.8853549844803403,
0.56373989838602,
0.6438479121519278,
2.117912287195513
] |
[
3.457946567301274,
0,
-0.9204264301654302,
-0.2747195106568288,
3.635566863714599,
-1.0320926884680268,
0,
0,
6.95578639030931
] |
[
3,
57,
57,
1,
8,
8,
8
] |
[
1,
1,
1
] |
mp-721245
|
LiLa2HO3
|
Immm
|
H-La-Li-O
| 7
|
# generated using pymatgen
data_LiLa2HO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57834868
_cell_length_b 3.78919946
_cell_length_c 6.95578639
_cell_angle_alpha 105.80579125
_cell_angle_beta 104.90522986
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLa2HO3
_chemical_formula_sum 'Li1 La2 H1 O3'
_cell_volume 87.44533587
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
La La1 1 0.63649485 0.63649485 0.27298970 1
La La2 1 0.36350515 0.36350515 0.72701030 1
H H3 1 0.50000000 0.00000000 0.00000000 1
O O4 1 0.00000000 0.50000000 1.00000000 1
O O5 1 0.17709698 0.17709698 0.35419396 1
O O6 1 0.82290302 0.82290302 0.64580604 1
| 0.040381
| null | null | null | 2,747.903319
| 110.177162
|
[
2.630746124662891,
0.3499173341632357,
1.5925556892412018,
0.06458195220694139,
3.2175915045398225,
1.485487329232703,
2.7309207265356443,
0.4140893345637226,
5.694381839772022,
0.013396419441712517,
0.06953540152968096,
0.026585608404705703,
2.750095003577936,
2.6854142666370353,
3.754962842006086,
0.0068564168274719865,
5.514897205150989,
3.605174958869379,
2.780657456514307,
2.8740452719771485,
-0.020012074606449846,
0.10185881853990827,
2.938480853500313,
5.667794066610366,
1.5240494925217634,
4.218749015345757,
4.222384749026556,
0.5523726655250173,
5.495437300215218,
1.7644682474954292,
1.6656107042156463,
1.0237255141559172,
7.531430338283999,
1.257994847864188,
1.3464726304054437,
4.320475541241695,
4.4018574341528405,
1.688390413128936,
0.43087581158471944,
2.1391032938472105,
2.572785386052287,
1.906798385482956,
3.0635733200968134,
2.6621976525355593,
5.871136713322457,
1.0755833198548999,
3.917071999861187,
7.522414823599844,
4.351004992631079,
3.7842722686881634,
3.418887054219808,
3.811254793532544,
4.470114079815903,
0.33435187904139574,
4.895717788154937,
5.477563233590649,
5.732769028313474,
3.8869532802780764,
0.9974842162493791,
3.620343567467826
] |
[
5.4596384119597765,
0,
0.0060010186679815385,
0.0027462887838783354,
5.651396283817437,
-0.2752065219468731,
0,
0,
7.8440393
] |
[
3,
3,
3,
41,
41,
41,
41,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-753319
|
Li3Nb4SnO12
|
P1
|
Li-Nb-O-Sn
| 20
|
# generated using pymatgen
data_Li3Nb4SnO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45964171
_cell_length_b 5.65809386
_cell_length_c 7.84403930
_cell_angle_alpha 92.78793470
_cell_angle_beta 89.93702277
_cell_angle_gamma 89.97525334
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Nb4SnO12
_chemical_formula_sum 'Li3 Nb4 Sn1 O12'
_cell_volume 242.02454002
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48182240 0.06191697 0.20483123 1
Li Li1 1 0.01154259 0.56934452 0.20934436 1
Li Li2 1 0.50016490 0.07327204 0.72813828 1
Nb Nb3 1 0.00244753 0.01230411 0.00381909 1
Nb Nb4 1 0.50347474 0.47517713 0.49498902 1
Nb Nb5 1 0.00076497 0.97584684 0.49384375 1
Nb Nb6 1 0.50905584 0.50855490 0.01490185 1
Sn Sn7 1 0.01839515 0.51995661 0.74078914 1
O O8 1 0.27877293 0.74649676 0.56426956 1
O O9 1 0.10068472 0.97240346 0.25898338 1
O O10 1 0.30498599 0.18114559 0.96626907 1
O O11 1 0.23029740 0.23825486 0.55898022 1
O O12 1 0.80610411 0.29875633 0.06479545 1
O O13 1 0.39157411 0.45524774 0.25876154 1
O O14 1 0.56089422 0.47106901 0.76458210 1
O O15 1 0.19665768 0.69311579 0.98316497 1
O O16 1 0.79660331 0.66961722 0.45874192 1
O O17 1 0.69768037 0.79097516 0.06984241 1
O O18 1 0.89622345 0.96924069 0.76416396 1
O O19 1 0.71185457 0.17650226 0.46718867 1
| 0.088104
| 0
| null | null | 5,181.947999
| 128.12294
|
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