HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=19",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=17",
"results": [
{
"id": "mp-1247048",
"created_at": "2022-09-04T14:42:46.410573Z",
"structure_string": "Mg2 Mn2 Cr2 S8\n1.0\n6.281006 -0.001247 3.624483\n2.092936 5.924090 3.623719\n-0.002503 -0.002709 7.253305\nMg Mn Cr S\n2 2 2 8\ndirect\n0.873759 0.876321 0.876352 Mg\n0.126302 0.123651 0.123662 Mg\n0.500051 0.500049 0.499896 Mn\n0.000096 0.499966 0.499967 Mn\n0.499836 0.500108 0.000233 Cr\n0.499814 0.999969 0.499909 Cr\n0.732171 0.739821 0.739827 S\n0.264666 0.257965 0.712682 S\n0.264675 0.712644 0.257973 S\n0.711893 0.260118 0.260131 S\n0.735363 0.287345 0.741988 S\n0.288146 0.739858 0.739868 S\n0.267852 0.260142 0.260195 S\n0.735380 0.742040 0.287318 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Cr",
"S"
],
"chemical_system": "Cr-Mg-Mn-S",
"density": 3.1918697075616915,
"density_atomic": 0.051851122943821076,
"volume": 270.0037955816024,
"volume_molar": 11.614291876619111,
"formula_full": "Mg2 Mn2 Cr2 S8",
"formula_reduced": "MgMnCrS4",
"formula_anonymous": "ABCD4",
"energy": -89.54168751,
"energy_per_atom": -6.395834822142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.51768751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999288,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.774000Z",
"spacegroup": 74
},
{
"id": "mp-1227832",
"created_at": "2022-09-04T14:42:46.412680Z",
"structure_string": "Ba1 Pr1 Nb1 Co1 O6\n1.0\n0.000000 4.069561 4.069561\n4.069561 0.000000 4.069561\n4.069561 4.069561 0.000000\nBa Pr Nb Co O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Co\n0.748211 0.251789 0.251789 O\n0.251789 0.748211 0.748211 O\n0.251789 0.748211 0.251789 O\n0.748211 0.251789 0.748211 O\n0.748211 0.748211 0.251789 O\n0.251789 0.251789 0.748211 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Pr",
"Nb",
"Co",
"O"
],
"chemical_system": "Ba-Co-Nb-O-Pr",
"density": 6.480678334309424,
"density_atomic": 0.07418691580238065,
"volume": 134.79465875947764,
"volume_molar": 8.117524087457413,
"formula_full": "Ba1 Pr1 Nb1 Co1 O6",
"formula_reduced": "BaPrNbCoO6",
"formula_anonymous": "ABCDE6",
"energy": -81.59300133,
"energy_per_atom": -8.159300133,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.83300133,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9817982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.809000Z",
"spacegroup": 216
},
{
"id": "mp-553896",
"created_at": "2022-09-04T14:42:46.423690Z",
"structure_string": "K3 Mo1 F6\n1.0\n0.000000 4.600827 4.600827\n4.600827 0.000000 4.600827\n4.600827 4.600827 0.000000\nK Mo F\n3 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Mo\n0.772437 0.227563 0.772437 F\n0.227563 0.227563 0.772437 F\n0.772437 0.772437 0.227563 F\n0.772437 0.227563 0.227563 F\n0.227563 0.772437 0.227563 F\n0.227563 0.772437 0.772437 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Mo",
"F"
],
"chemical_system": "F-K-Mo",
"density": 2.7897050721152628,
"density_atomic": 0.05134076015279744,
"volume": 194.77701479757158,
"volume_molar": 11.729745999235789,
"formula_full": "K3 Mo1 F6",
"formula_reduced": "K3MoF6",
"formula_anonymous": "AB3C6",
"energy": -55.00043798,
"energy_per_atom": -5.500043798,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.02643798,
"band_gap": 3.353,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.999889,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.885000Z",
"spacegroup": 225
},
{
"id": "mp-1357438",
"created_at": "2022-09-04T14:42:46.425622Z",
"structure_string": "Mg6 Ti12 O24\n1.0\n6.084475 -0.092710 -0.031051\n2.962020 5.131442 -0.000121\n8.969004 5.083048 14.757681\nMg Ti O\n6 12 24\ndirect\n0.130706 0.128641 0.037323 Mg\n0.500115 0.502805 0.331387 Mg\n0.995820 0.504713 0.164881 Mg\n0.506486 0.490891 0.670584 Mg\n0.002588 0.498261 0.500312 Mg\n0.017137 0.491943 0.832968 Mg\n0.493907 0.030626 0.161926 Ti\n0.122831 0.119463 0.379408 Ti\n0.496011 0.511730 0.993506 Ti\n0.493955 0.489897 0.161793 Ti\n0.500605 0.985545 0.500039 Ti\n0.123374 0.120890 0.711566 Ti\n0.500548 0.513670 0.500065 Ti\n0.500292 0.967896 0.840351 Ti\n0.880644 0.881386 0.285558 Ti\n0.500227 0.510775 0.840437 Ti\n0.870687 0.878892 0.623845 Ti\n0.851932 0.877085 0.964663 Ti\n0.263579 0.257391 0.084913 O\n0.247810 0.251387 0.249940 O\n0.263284 0.724340 0.084967 O\n0.739326 0.260225 0.080003 O\n0.258380 0.251410 0.420176 O\n0.260691 0.749987 0.246469 O\n0.250446 0.250911 0.582562 O\n0.739662 0.267822 0.245631 O\n0.258504 0.729763 0.420114 O\n0.735168 0.744354 0.092008 O\n0.738194 0.252672 0.418796 O\n0.739560 0.755698 0.245638 O\n0.261984 0.244122 0.752394 O\n0.252052 0.747386 0.584379 O\n0.740327 0.268292 0.580181 O\n0.261968 0.736673 0.752404 O\n0.278602 0.254188 0.904380 O\n0.755843 0.749887 0.414735 O\n0.746765 0.245732 0.753925 O\n0.740327 0.750808 0.580159 O\n0.223096 0.754504 0.922683 O\n0.751632 0.262898 0.914668 O\n0.753342 0.742789 0.753619 O\n0.751595 0.741652 0.914643 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Ti",
"density": 3.9365859869889537,
"density_atomic": 0.09017050116649879,
"volume": 465.78425822927926,
"volume_molar": 6.678615159164067,
"formula_full": "Mg6 Ti12 O24",
"formula_reduced": "MgTi2O4",
"formula_anonymous": "AB2C4",
"energy": -356.36514981,
"energy_per_atom": -8.484884519285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.87714981,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.2889031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.736000Z",
"spacegroup": 8
},
{
"id": "mp-1235393",
"created_at": "2022-09-04T14:42:46.431202Z",
"structure_string": "Sr2 Li1 V2 Si4 O14\n1.0\n5.325404 0.000000 -1.430534\n0.000000 7.138002 0.000000\n0.533520 0.000000 7.615365\nSr Li V Si O\n2 1 2 4 14\ndirect\n0.085343 0.750000 0.367509 Sr\n0.925081 0.250000 0.666793 Sr\n0.437872 0.250000 0.445363 Li\n0.942989 0.750000 0.793731 V\n0.010709 0.250000 0.203556 V\n0.445687 0.478601 0.785793 Si\n0.532711 0.522359 0.213293 Si\n0.532711 0.977641 0.213293 Si\n0.445687 0.021399 0.785793 Si\n0.543529 0.750000 0.254529 O\n0.428268 0.250000 0.710038 O\n0.495488 0.484353 0.000497 O\n0.495488 0.015648 0.000497 O\n0.681729 0.558413 0.710501 O\n0.798382 0.441853 0.316152 O\n0.299673 0.053798 0.296114 O\n0.173514 0.936311 0.698018 O\n0.006079 0.250000 0.970890 O\n0.003261 0.750000 0.013523 O\n0.798382 0.058147 0.316152 O\n0.681729 0.941587 0.710501 O\n0.173514 0.563689 0.698018 O\n0.299673 0.446202 0.296114 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Sr",
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-Sr-V",
"density": 3.493027899878972,
"density_atomic": 0.07798492951549116,
"volume": 294.92877845624275,
"volume_molar": 7.72218529581891,
"formula_full": "Sr2 Li1 V2 Si4 O14",
"formula_reduced": "Sr2LiV2(Si2O7)2",
"formula_anonymous": "AB2C2D4E14",
"energy": -183.0687794,
"energy_per_atom": -7.9595121478260875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.0507794,
"band_gap": 0.5660999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0028982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.181000Z",
"spacegroup": 6
},
{
"id": "mp-30619",
"created_at": "2022-09-04T14:42:46.433987Z",
"structure_string": "Zr6 Co2\n1.0\n1.633939 -5.398689 0.000000\n1.633939 5.398689 0.000000\n0.000000 0.000000 9.054345\nZr Co\n6 2\ndirect\n0.583398 0.416602 0.750000 Zr\n0.416602 0.583398 0.250000 Zr\n0.865260 0.134740 0.944481 Zr\n0.134740 0.865260 0.055519 Zr\n0.134740 0.865260 0.444481 Zr\n0.865260 0.134740 0.555519 Zr\n0.275712 0.724288 0.750000 Co\n0.724288 0.275712 0.250000 Co\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
"Co"
],
"chemical_system": "Co-Zr",
"density": 6.915075692701918,
"density_atomic": 0.050081670193872434,
"volume": 159.73908156479197,
"volume_molar": 12.024640425703728,
"formula_full": "Zr6 Co2",
"formula_reduced": "Zr3Co",
"formula_anonymous": "AB3",
"energy": -67.1885383,
"energy_per_atom": -8.3985672875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.1885383,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001679,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.029000Z",
"spacegroup": 63
},
{
"id": "mp-1246081",
"created_at": "2022-09-04T14:42:46.434633Z",
"structure_string": "Co8 Pb12 N16\n1.0\n7.347594 0.000000 0.000000\n0.000000 9.484606 0.000000\n0.000000 0.000000 8.715485\nCo Pb N\n8 12 16\ndirect\n0.750000 0.500000 0.703256 Co\n0.750000 0.000000 0.796744 Co\n0.250000 0.500000 0.296744 Co\n0.250000 0.000000 0.203256 Co\n0.656636 0.250000 0.750000 Co\n0.843364 0.750000 0.750000 Co\n0.343365 0.750000 0.250000 Co\n0.156636 0.250000 0.250000 Co\n0.499622 0.190530 0.443417 Pb\n0.000378 0.809470 0.443417 Pb\n0.499622 0.309470 0.056583 Pb\n0.000378 0.690530 0.056583 Pb\n0.500378 0.809470 0.556583 Pb\n0.999622 0.190530 0.556583 Pb\n0.500378 0.690530 0.943417 Pb\n0.999622 0.309470 0.943417 Pb\n0.750000 0.500000 0.340932 Pb\n0.750000 0.000000 0.159068 Pb\n0.250000 0.500000 0.659068 Pb\n0.250000 0.000000 0.840932 Pb\n0.736219 0.342542 0.562253 N\n0.763781 0.657458 0.562253 N\n0.736219 0.157458 0.937747 N\n0.763781 0.842542 0.937747 N\n0.263781 0.657458 0.437747 N\n0.236219 0.342542 0.437747 N\n0.263781 0.842542 0.062253 N\n0.236219 0.157458 0.062253 N\n0.560968 0.417675 0.805234 N\n0.939032 0.582325 0.805234 N\n0.560968 0.082325 0.694766 N\n0.939032 0.917675 0.694766 N\n0.439032 0.582325 0.194766 N\n0.060968 0.417675 0.194766 N\n0.439032 0.917675 0.305234 N\n0.060968 0.082325 0.305234 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Co",
"Pb",
"N"
],
"chemical_system": "Co-N-Pb",
"density": 8.699404997481516,
"density_atomic": 0.059271578801406336,
"volume": 607.3737316939131,
"volume_molar": 10.160250294964493,
"formula_full": "Co8 Pb12 N16",
"formula_reduced": "Co2Pb3N4",
"formula_anonymous": "A2B3C4",
"energy": -221.42924971,
"energy_per_atom": -6.1508124919444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.65324971,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0064645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.367000Z",
"spacegroup": 52
},
{
"id": "mp-1235340",
"created_at": "2022-09-04T14:42:46.425372Z",
"structure_string": "Rb3 Li1 Tb1 V2 O8\n1.0\n-2.992446 -5.183069 0.000000\n-2.992446 5.183069 0.000000\n0.000000 0.000000 -8.802437\nRb Li Tb V O\n3 1 1 2 8\ndirect\n0.666667 0.333333 0.272715 Rb\n0.333333 0.666667 0.731375 Rb\n0.000000 0.000000 0.931550 Rb\n0.000000 0.000000 0.233080 Li\n0.000000 0.000000 0.514969 Tb\n0.666667 0.333333 0.742733 V\n0.333333 0.666667 0.264870 V\n0.666667 0.333333 0.934598 O\n0.333333 0.666667 0.067386 O\n0.827772 0.655543 0.677652 O\n0.163545 0.327089 0.338479 O\n0.827772 0.172228 0.677652 O\n0.163545 0.836455 0.338479 O\n0.344457 0.172228 0.677652 O\n0.672911 0.836455 0.338479 O\n",
"nsites": 15,
"nelements": 5,
"elements": [
"Rb",
"Li",
"Tb",
"V",
"O"
],
"chemical_system": "Li-O-Rb-Tb-V",
"density": 3.9659660958526586,
"density_atomic": 0.05493448094147815,
"volume": 273.0525481068901,
"volume_molar": 10.962405863842422,
"formula_full": "Rb3 Li1 Tb1 V2 O8",
"formula_reduced": "Rb3LiTbV2O8",
"formula_anonymous": "ABC2D3E8",
"energy": -104.76206808,
"energy_per_atom": -6.984137872000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.86606808,
"band_gap": 0.6990000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0105836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.577000Z",
"spacegroup": 156
},
{
"id": "mp-2979",
"created_at": "2022-09-04T14:42:46.426640Z",
"structure_string": "Zn4 Ge4 N8\n1.0\n5.249630 0.000000 0.000000\n0.000000 5.510510 0.000000\n0.000000 0.000000 6.496925\nZn Ge N\n4 4 8\ndirect\n0.999565 0.584255 0.875334 Zn\n0.499565 0.915745 0.375334 Zn\n0.499565 0.415745 0.124666 Zn\n0.999565 0.084255 0.624666 Zn\n0.000169 0.076357 0.125477 Ge\n0.500169 0.923643 0.874523 Ge\n0.500169 0.423643 0.625477 Ge\n0.000169 0.576357 0.374523 Ge\n0.392587 0.598271 0.859648 N\n0.892587 0.401729 0.140352 N\n0.892587 0.901729 0.359648 N\n0.392587 0.098271 0.640352 N\n0.358679 0.565792 0.390078 N\n0.358679 0.065792 0.109922 N\n0.858679 0.934208 0.890078 N\n0.858679 0.434208 0.609922 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"Ge",
"N"
],
"chemical_system": "Ge-N-Zn",
"density": 5.868837111754277,
"density_atomic": 0.08513176540074065,
"volume": 187.94394694722024,
"volume_molar": 7.073905646913329,
"formula_full": "Zn4 Ge4 N8",
"formula_reduced": "ZnGeN2",
"formula_anonymous": "ABC2",
"energy": -96.19621715,
"energy_per_atom": -6.012263571875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.30821715,
"band_gap": 1.6955,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.55e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.861000Z",
"spacegroup": 33
},
{
"id": "mp-30741",
"created_at": "2022-09-04T14:42:46.454494Z",
"structure_string": "Pa1 Ir3\n1.0\n4.088681 0.000000 0.000000\n0.000000 4.088681 0.000000\n0.000000 0.000000 4.088681\nPa Ir\n1 3\ndirect\n0.000000 0.000000 0.000000 Pa\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pa",
"Ir"
],
"chemical_system": "Ir-Pa",
"density": 19.621962502857194,
"density_atomic": 0.05852080708330121,
"volume": 68.35175725287274,
"volume_molar": 10.290597584253765,
"formula_full": "Pa1 Ir3",
"formula_reduced": "PaIr3",
"formula_anonymous": "AB3",
"energy": -39.49019171,
"energy_per_atom": -9.8725479275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.49019171,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.28e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.670000Z",
"spacegroup": 221
},
{
"id": "mp-1176383",
"created_at": "2022-09-04T14:42:46.474614Z",
"structure_string": "Na3 V24 O58\n1.0\n-7.359853 0.000000 0.000000\n-0.004281 -10.392041 0.000000\n1.841576 3.060433 14.162422\nNa V O\n3 24 58\ndirect\n0.000432 0.628450 0.990408 Na\n0.128848 0.546954 0.513271 Na\n0.503743 0.372023 0.010886 Na\n0.208390 0.140141 0.825877 V\n0.706839 0.141569 0.828528 V\n0.469649 0.919064 0.876047 V\n0.967412 0.914999 0.870300 V\n0.194122 0.460880 0.778572 V\n0.695803 0.464433 0.781003 V\n0.428816 0.662167 0.709183 V\n0.925813 0.664579 0.709837 V\n0.151002 0.209788 0.604506 V\n0.652019 0.211261 0.610199 V\n0.412746 0.975120 0.645080 V\n0.909919 0.975799 0.641502 V\n0.089274 0.024594 0.357237 V\n0.589178 0.028445 0.356095 V\n0.348265 0.788153 0.392213 V\n0.847804 0.793650 0.393378 V\n0.072216 0.331183 0.287277 V\n0.573326 0.341059 0.295297 V\n0.304530 0.536700 0.219933 V\n0.805522 0.535781 0.219994 V\n0.031085 0.081438 0.119784 V\n0.529520 0.075600 0.123461 V\n0.292216 0.856964 0.172289 V\n0.795973 0.861028 0.175440 V\n0.240022 0.236066 0.929690 O\n0.721248 0.240864 0.931981 O\n0.000467 0.002615 0.001575 O\n0.500011 0.000338 0.002108 O\n0.221436 0.497785 0.893061 O\n0.726176 0.498784 0.895290 O\n0.442106 0.098568 0.796839 O\n0.957412 0.090929 0.798591 O\n0.469265 0.762730 0.878470 O\n0.969932 0.755974 0.874907 O\n0.223135 0.965592 0.860434 O\n0.706553 0.963560 0.860262 O\n0.186567 0.279677 0.752480 O\n0.688534 0.282784 0.749027 O\n0.438417 0.487537 0.751724 O\n0.937569 0.488094 0.751990 O\n0.172594 0.023235 0.662063 O\n0.660591 0.016451 0.670012 O\n0.185523 0.633396 0.734869 O\n0.683257 0.636445 0.740215 O\n0.426897 0.843691 0.721141 O\n0.932076 0.840805 0.721600 O\n0.412500 0.155306 0.611625 O\n0.893197 0.155142 0.612341 O\n0.150017 0.366513 0.598299 O\n0.647596 0.358853 0.591742 O\n0.406417 0.617228 0.595664 O\n0.892925 0.616818 0.596073 O\n0.117771 0.118963 0.468688 O\n0.616065 0.117751 0.466922 O\n0.385498 0.882503 0.535356 O\n0.882711 0.880425 0.530122 O\n0.602564 0.387879 0.407787 O\n0.099330 0.373423 0.401081 O\n0.339207 0.636426 0.407567 O\n0.860251 0.641892 0.406521 O\n0.088719 0.845302 0.387020 O\n0.604629 0.842889 0.387825 O\n0.069628 0.156165 0.274805 O\n0.569647 0.157706 0.283185 O\n0.317104 0.364368 0.262033 O\n0.813613 0.364079 0.261084 O\n0.342926 0.975204 0.334327 O\n0.824659 0.981960 0.334278 O\n0.059653 0.511674 0.247059 O\n0.564431 0.512931 0.250389 O\n0.313265 0.715544 0.248726 O\n0.811102 0.721035 0.249795 O\n0.785074 0.036988 0.142327 O\n0.286658 0.038098 0.142967 O\n0.030052 0.239359 0.119777 O\n0.530727 0.234526 0.123391 O\n0.555787 0.905472 0.197087 O\n0.044584 0.905365 0.205445 O\n0.280818 0.499934 0.105352 O\n0.772506 0.502353 0.105589 O\n0.779780 0.764539 0.071800 O\n0.253739 0.760944 0.067651 O\n",
"nsites": 85,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 3.4025357241067606,
"density_atomic": 0.07847140039423596,
"volume": 1083.1971848720007,
"volume_molar": 7.674312844864624,
"formula_full": "Na3 V24 O58",
"formula_reduced": "Na3V24O58",
"formula_anonymous": "A3B24C58",
"energy": -707.54612443,
"energy_per_atom": -8.324072052117646,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -626.90012443,
"band_gap": 0.8667999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0470196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.894000Z",
"spacegroup": 1
},
{
"id": "mp-1520526",
"created_at": "2022-09-04T14:42:45.796621Z",
"structure_string": "Ba8 La4 Bi4 O24\n1.0\n8.933914 0.000000 -0.000000\n0.000000 8.933914 0.000000\n-0.000000 0.000000 8.933914\nBa La Bi O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 -0.000000 -0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.500000 -0.000000 -0.000000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 La\n0.250000 0.750000 0.750000 La\n0.750000 0.250000 0.750000 La\n0.750000 0.750000 0.250000 La\n0.750000 0.750000 0.750000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.750000 0.250000 Bi\n0.250000 0.250000 0.750000 Bi\n0.223708 0.280385 0.511825 O\n0.223708 0.719615 0.488175 O\n0.776292 0.280385 0.488175 O\n0.776292 0.719615 0.511825 O\n0.280385 0.511825 0.223708 O\n0.719615 0.488175 0.223708 O\n0.280385 0.488175 0.776292 O\n0.719615 0.511825 0.776292 O\n0.511825 0.223708 0.280385 O\n0.488175 0.223708 0.719615 O\n0.488175 0.776292 0.280385 O\n0.511825 0.776292 0.719615 O\n0.276292 0.219615 0.988175 O\n0.276292 0.780385 0.011825 O\n0.723708 0.219615 0.011825 O\n0.723708 0.780385 0.988175 O\n0.219615 0.988175 0.276292 O\n0.780385 0.011825 0.276292 O\n0.219615 0.011825 0.723708 O\n0.780385 0.988175 0.723708 O\n0.988175 0.276292 0.219615 O\n0.011825 0.276292 0.780385 O\n0.011825 0.723708 0.219615 O\n0.988175 0.723708 0.780385 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"La",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-La-O",
"density": 6.693179641007195,
"density_atomic": 0.056096360931148156,
"volume": 713.0587320823789,
"volume_molar": 10.735350136868036,
"formula_full": "Ba8 La4 Bi4 O24",
"formula_reduced": "Ba2LaBiO6",
"formula_anonymous": "ABC2D6",
"energy": -280.39187767,
"energy_per_atom": -7.0097969417499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.90387767,
"band_gap": 1.7696999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.724000Z",
"spacegroup": 201
}
]
}