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=-total_magnetization&page=12166",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12164",
"results": [
{
"id": "mp-754053",
"created_at": "2022-09-04T14:42:20.360582Z",
"structure_string": "Fe4 O4 F4\n1.0\n0.000049 4.683677 -0.000053\n-0.505215 -0.000070 5.710939\n5.076428 0.000049 0.344222\nFe O F\n4 4 4\ndirect\n0.025526 0.165628 0.219192 Fe\n0.974474 0.834372 0.780808 Fe\n0.474447 0.665649 0.219187 Fe\n0.525553 0.334351 0.780813 Fe\n0.225267 0.889490 0.081317 O\n0.274727 0.389487 0.081327 O\n0.725273 0.610513 0.918673 O\n0.774732 0.110510 0.918683 O\n0.765267 0.873276 0.424826 F\n0.734727 0.373268 0.424835 F\n0.265274 0.626732 0.575165 F\n0.234733 0.126724 0.575173 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.417225340213007,
"density_atomic": 0.08784785972983188,
"volume": 136.59979920859666,
"volume_molar": 6.855193488515881,
"formula_full": "Fe4 O4 F4",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -86.52320165,
"energy_per_atom": -7.210266804166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.90320165,
"band_gap": 0.0050999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.753000Z",
"spacegroup": 14
},
{
"id": "mp-25542",
"created_at": "2022-09-04T14:42:17.357496Z",
"structure_string": "Li2 Mn2 O4\n1.0\n3.164144 -0.161280 0.114534\n-0.279376 5.137354 -0.114578\n0.198783 -0.114111 5.166693\nLi Mn O\n2 2 4\ndirect\n0.499634 0.166970 0.416576 Li\n0.999634 0.666971 0.416575 Li\n0.482231 0.505696 0.976338 Mn\n0.982254 0.005680 0.976352 Mn\n0.042549 0.318667 0.214946 O\n0.542544 0.818666 0.214939 O\n0.475531 0.175324 0.783533 O\n0.975518 0.675324 0.783539 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.729263300906786,
"density_atomic": 0.09569094193384586,
"volume": 83.60247938128407,
"volume_molar": 6.293323733988629,
"formula_full": "Li2 Mn2 O4",
"formula_reduced": "LiMnO2",
"formula_anonymous": "ABC2",
"energy": -59.03702229,
"energy_per_atom": -7.37962778625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.95302229,
"band_gap": 1.4906,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.105000Z",
"spacegroup": 8
},
{
"id": "mp-1218436",
"created_at": "2022-09-04T14:42:25.999358Z",
"structure_string": "Sr1 Al1 Si5 N7 O2\n1.0\n4.937422 0.000000 0.000000\n2.429727 6.355899 0.000000\n2.404008 0.942757 6.358656\nSr Al Si N O\n1 1 5 7 2\ndirect\n0.279913 0.010442 0.995554 Sr\n0.825124 0.527209 0.147140 Al\n0.325482 0.332794 0.332227 Si\n0.989510 0.660757 0.660780 Si\n0.501671 0.468479 0.854727 Si\n0.816339 0.144170 0.531795 Si\n0.485143 0.859379 0.479743 Si\n0.692876 0.297063 0.315453 N\n0.309791 0.690291 0.687980 N\n0.239839 0.443842 0.098917 N\n0.760112 0.567495 0.889517 N\n0.215379 0.100899 0.443733 N\n0.767877 0.895123 0.551515 N\n0.629721 0.228422 0.769336 N\n0.077267 0.499759 0.493246 O\n0.615056 0.773877 0.248336 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Sr",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Sr",
"density": 3.2044356970207217,
"density_atomic": 0.0801820982624024,
"volume": 199.54578823366168,
"volume_molar": 7.51058015505164,
"formula_full": "Sr1 Al1 Si5 N7 O2",
"formula_reduced": "SrAlSi5N7O2",
"formula_anonymous": "ABC2D5E7",
"energy": -129.3137957,
"energy_per_atom": -8.08211223125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.4127957,
"band_gap": 3.5771999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.224000Z",
"spacegroup": 1
},
{
"id": "mp-1097036",
"created_at": "2022-09-04T14:42:20.214827Z",
"structure_string": "Li12 P4 S16\n1.0\n6.221805 0.000000 0.000000\n0.000000 7.924469 0.000000\n0.000000 0.000000 13.423115\nLi P S\n12 4 16\ndirect\n0.701096 0.500458 0.159427 Li\n0.201096 0.499542 0.340573 Li\n0.298904 0.000458 0.840573 Li\n0.798904 0.999542 0.659427 Li\n0.298904 0.499542 0.840573 Li\n0.798904 0.500458 0.659427 Li\n0.701096 0.999542 0.159427 Li\n0.201096 0.000458 0.340573 Li\n0.788346 0.250000 0.430138 Li\n0.288346 0.750000 0.069862 Li\n0.211654 0.750000 0.569862 Li\n0.711654 0.250000 0.930138 Li\n0.695714 0.750000 0.407473 P\n0.804286 0.750000 0.907473 P\n0.304286 0.250000 0.592527 P\n0.195714 0.250000 0.092527 P\n0.637147 0.250000 0.595595 S\n0.802523 0.963524 0.335550 S\n0.137147 0.750000 0.904405 S\n0.362853 0.750000 0.404405 S\n0.802523 0.536476 0.335550 S\n0.302523 0.036476 0.164450 S\n0.197477 0.463524 0.664450 S\n0.697477 0.536476 0.835550 S\n0.197477 0.036476 0.664450 S\n0.697477 0.963524 0.835550 S\n0.799949 0.750000 0.552662 S\n0.302523 0.463524 0.164450 S\n0.700051 0.750000 0.052662 S\n0.200051 0.250000 0.447338 S\n0.299949 0.250000 0.947338 S\n0.862853 0.250000 0.095595 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"P",
"S"
],
"chemical_system": "Li-P-S",
"density": 1.807085275977954,
"density_atomic": 0.04835151662240135,
"volume": 661.8199848807708,
"volume_molar": 12.454915958540857,
"formula_full": "Li12 P4 S16",
"formula_reduced": "Li3PS4",
"formula_anonymous": "AB3C4",
"energy": -148.27349762,
"energy_per_atom": -4.633546800625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.22549762,
"band_gap": 2.4787,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.811000Z",
"spacegroup": 62
},
{
"id": "mp-1520163",
"created_at": "2022-09-04T14:42:17.535343Z",
"structure_string": "K2 Tb2 Sn2 W2 O12\n1.0\n5.950287 0.000000 0.000000\n0.000000 5.950287 0.000000\n0.000000 0.000000 8.389562\nK Tb Sn W O\n2 2 2 2 12\ndirect\n0.000000 0.000000 0.250000 K\n-0.000000 -0.000000 0.750000 K\n0.500000 -0.000000 0.500000 Tb\n-0.000000 0.500000 0.000000 Tb\n0.500000 0.500000 0.750000 Sn\n0.500000 0.500000 0.250000 Sn\n0.500000 0.000000 0.000000 W\n-0.000000 0.500000 0.500000 W\n0.274447 0.760873 -0.000000 O\n0.725553 0.239127 0.000000 O\n0.239127 0.725553 0.500000 O\n0.760873 0.274447 0.500000 O\n0.725553 0.760873 0.000000 O\n0.760873 0.725553 0.500000 O\n0.274447 0.239127 -0.000000 O\n0.239127 0.274447 0.500000 O\n0.500000 0.000000 0.768101 O\n-0.000000 0.500000 0.731899 O\n0.500000 0.000000 0.231899 O\n-0.000000 0.500000 0.268101 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"K",
"Tb",
"Sn",
"W",
"O"
],
"chemical_system": "K-O-Sn-Tb-W",
"density": 6.669993712819775,
"density_atomic": 0.06733097147735924,
"volume": 297.04012226713843,
"volume_molar": 8.94408713830159,
"formula_full": "K2 Tb2 Sn2 W2 O12",
"formula_reduced": "KTbSnWO6",
"formula_anonymous": "ABCDE6",
"energy": -154.46216031,
"energy_per_atom": -7.7231080155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.34216031,
"band_gap": 2.084,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.990000Z",
"spacegroup": 131
},
{
"id": "mp-1234265",
"created_at": "2022-09-04T14:42:17.503907Z",
"structure_string": "Mg1 Cu4 H8 C2 O10\n1.0\n5.622939 -0.114547 -1.948467\n-0.199404 6.160667 -0.216384\n-0.302230 -0.208536 7.767557\nMg Cu H C O\n1 4 8 2 10\ndirect\n0.240010 0.151508 0.511623 Mg\n0.016595 0.011819 0.040483 Cu\n0.988949 0.571274 0.971650 Cu\n0.462157 0.804057 0.994065 Cu\n0.513262 0.294921 0.983546 Cu\n0.479272 0.688732 0.635147 H\n0.673687 0.362822 0.397583 H\n0.869942 0.863591 0.717708 H\n0.160749 0.343920 0.213568 H\n0.847198 0.551603 0.227045 H\n0.141699 0.085417 0.795080 H\n0.753730 0.059179 0.237720 H\n0.213392 0.512586 0.768367 H\n0.291703 0.668767 0.531433 C\n0.717045 0.233856 0.496255 C\n0.214779 0.819210 0.427132 O\n0.609658 0.226697 0.608532 O\n0.841426 0.827488 0.829163 O\n0.209758 0.196775 0.242963 O\n0.165335 0.493557 0.527584 O\n0.871262 0.100776 0.484697 O\n0.759820 0.536506 0.092438 O\n0.302180 0.088985 0.787496 O\n0.687961 0.044323 0.100047 O\n0.270516 0.532008 0.906451 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Mg",
"Cu",
"H",
"C",
"O"
],
"chemical_system": "C-Cu-H-Mg-O",
"density": 2.949458405111031,
"density_atomic": 0.09436498395110487,
"volume": 264.92877922761824,
"volume_molar": 6.381753599534724,
"formula_full": "Mg1 Cu4 H8 C2 O10",
"formula_reduced": "MgCu4H8(CO5)2",
"formula_anonymous": "AB2C4D8E10",
"energy": -142.16536913000002,
"energy_per_atom": -5.686614765200001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.29536913,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.509000Z",
"spacegroup": 1
},
{
"id": "mp-12623",
"created_at": "2022-09-04T14:42:20.070643Z",
"structure_string": "Ba2 Pd2 F8\n1.0\n-3.140705 3.140705 5.527886\n3.140705 -3.140705 5.527886\n3.140705 3.140705 -5.527886\nBa Pd F\n2 2 8\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.967262 0.467262 0.178448 F\n0.711186 0.211186 0.178448 F\n0.032738 0.532738 0.821552 F\n0.532738 0.711186 0.500000 F\n0.288814 0.788814 0.821552 F\n0.788814 0.967262 0.500000 F\n0.467262 0.288814 0.500000 F\n0.211186 0.032738 0.500000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Pd",
"F"
],
"chemical_system": "Ba-F-Pd",
"density": 4.868593722806325,
"density_atomic": 0.05501839091763495,
"volume": 218.10888686229575,
"volume_molar": 10.945686814097165,
"formula_full": "Ba2 Pd2 F8",
"formula_reduced": "BaPdF4",
"formula_anonymous": "ABC4",
"energy": -63.73007234000001,
"energy_per_atom": -5.310839361666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.03407234000001,
"band_gap": 1.4527,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.944000Z",
"spacegroup": 140
},
{
"id": "mp-1519209",
"created_at": "2022-09-04T14:42:17.566468Z",
"structure_string": "Sr1 Ca1 Y1 Sb1 O6\n1.0\n-0.000000 -4.178975 -4.178975\n4.178975 0.000000 -4.178975\n4.178975 -4.178975 -0.000000\nSr Ca Y Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Y\n-0.000000 -0.000000 -0.000000 Sb\n0.762623 0.237377 0.237377 O\n0.237377 0.762623 0.762623 O\n0.762623 0.237377 0.762623 O\n0.237377 0.762623 0.237377 O\n0.762623 0.762623 0.237377 O\n0.237377 0.237377 0.762623 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Y",
"Sb",
"O"
],
"chemical_system": "Ca-O-Sb-Sr-Y",
"density": 4.941512030666477,
"density_atomic": 0.068511059716424,
"volume": 145.96183508752125,
"volume_molar": 8.790027164849597,
"formula_full": "Sr1 Ca1 Y1 Sb1 O6",
"formula_reduced": "SrCaYSbO6",
"formula_anonymous": "ABCDE6",
"energy": -73.81377564,
"energy_per_atom": -7.381377564,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.69177564,
"band_gap": 3.3595,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.238000Z",
"spacegroup": 216
},
{
"id": "mp-1259697",
"created_at": "2022-09-04T14:42:23.789499Z",
"structure_string": "Cs2 Sr2 Si2 H2 O8\n1.0\n5.544186 0.000000 -3.073875\n0.000000 8.259284 0.000000\n0.215397 0.000000 5.776432\nCs Sr Si H O\n2 2 2 2 8\ndirect\n0.384427 0.804990 0.649575 Cs\n0.615573 0.304990 0.350425 Cs\n0.098565 0.557616 0.029314 Sr\n0.901435 0.057616 0.970686 Sr\n0.760322 0.739820 0.340389 Si\n0.239678 0.239820 0.659611 Si\n0.911631 0.994795 0.477853 H\n0.088369 0.494795 0.522147 H\n0.481338 0.688373 0.199232 O\n0.518662 0.188373 0.800768 O\n0.871536 0.769490 0.134534 O\n0.128464 0.269490 0.865466 O\n0.922483 0.609050 0.566365 O\n0.077517 0.109050 0.433635 O\n0.793681 0.918868 0.505721 O\n0.206319 0.418868 0.494279 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Cs",
"Sr",
"Si",
"H",
"O"
],
"chemical_system": "Cs-H-O-Si-Sr",
"density": 3.857900283762533,
"density_atomic": 0.05926427762554966,
"volume": 269.97713700474054,
"volume_molar": 10.161502006402202,
"formula_full": "Cs2 Sr2 Si2 H2 O8",
"formula_reduced": "CsSrSiHO4",
"formula_anonymous": "ABCDE4",
"energy": -105.58784275,
"energy_per_atom": -6.599240171875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.09184275,
"band_gap": 3.9486,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.970000Z",
"spacegroup": 4
},
{
"id": "mp-1034944",
"created_at": "2022-09-04T14:42:20.055329Z",
"structure_string": "Sr1 Mg14 Zn1 O16\n1.0\n8.694973 0.000000 0.000000\n0.000000 8.612889 -0.000000\n0.000000 -0.000000 4.403217\nSr Mg Zn O\n1 14 1 16\ndirect\n-0.000000 0.500000 -0.000000 Sr\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n-0.000000 0.240102 0.500000 Mg\n-0.000000 0.759898 0.500000 Mg\n0.500000 0.248502 0.500000 Mg\n0.500000 0.751498 0.500000 Mg\n0.250889 -0.000000 0.500000 Mg\n0.259430 0.500000 0.500000 Mg\n0.749111 0.000000 0.500000 Mg\n0.740570 0.500000 0.500000 Mg\n0.256583 0.243873 -0.000000 Mg\n0.256583 0.756127 0.000000 Mg\n0.743417 0.243873 -0.000000 Mg\n0.743417 0.756127 0.000000 Mg\n-0.000000 0.000000 -0.000000 Zn\n0.260917 0.000000 -0.000000 O\n0.271192 0.500000 -0.000000 O\n0.739083 0.000000 0.000000 O\n0.728808 0.500000 -0.000000 O\n0.249630 0.249573 0.500000 O\n0.249630 0.750427 0.500000 O\n0.750370 0.249573 0.500000 O\n0.750370 0.750427 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.229154 -0.000000 O\n-0.000000 0.770846 0.000000 O\n0.500000 0.246602 -0.000000 O\n0.500000 0.753398 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Zn",
"O"
],
"chemical_system": "Mg-O-Sr-Zn",
"density": 3.773214627113488,
"density_atomic": 0.09704268437811446,
"volume": 329.75180154040333,
"volume_molar": 6.205661764812168,
"formula_full": "Sr1 Mg14 Zn1 O16",
"formula_reduced": "SrMg14ZnO16",
"formula_anonymous": "ABC14D16",
"energy": -196.78214373,
"energy_per_atom": -6.1494419915625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.79014373,
"band_gap": 3.6441,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.990000Z",
"spacegroup": 47
},
{
"id": "mp-542550",
"created_at": "2022-09-04T14:42:17.576410Z",
"structure_string": "Cs8 Si8 Se20\n1.0\n8.452941 8.412336 0.000000\n-8.452941 8.412336 0.000000\n0.000000 2.106834 9.684335\nCs Si Se\n8 8 20\ndirect\n0.712590 0.976897 0.370334 Cs\n0.023103 0.287410 0.129666 Cs\n0.287410 0.023103 0.629666 Cs\n0.976897 0.712590 0.870334 Cs\n0.549263 0.709076 0.877626 Cs\n0.290924 0.450737 0.622374 Cs\n0.450737 0.290924 0.122374 Cs\n0.709076 0.549263 0.377626 Cs\n0.358131 0.768031 0.383854 Si\n0.231969 0.641869 0.116146 Si\n0.641869 0.231969 0.616146 Si\n0.768031 0.358131 0.883854 Si\n0.766274 0.040377 0.886077 Si\n0.959623 0.233726 0.613923 Si\n0.233726 0.959623 0.113923 Si\n0.040377 0.766274 0.386077 Si\n0.745902 0.876345 0.022872 Se\n0.123655 0.254098 0.477128 Se\n0.254098 0.123655 0.977128 Se\n0.876345 0.745902 0.522872 Se\n0.489567 0.747368 0.520050 Se\n0.252632 0.510433 0.979950 Se\n0.510433 0.252632 0.479950 Se\n0.747368 0.489567 0.020050 Se\n0.620351 0.055643 0.751896 Se\n0.944357 0.379649 0.748104 Se\n0.379649 0.944357 0.248104 Se\n0.055643 0.620351 0.251896 Se\n0.746470 0.182899 0.025765 Se\n0.817101 0.253530 0.474235 Se\n0.253530 0.817101 0.974235 Se\n0.182899 0.746470 0.525765 Se\n0.943236 0.056764 0.750000 Se\n0.056764 0.943236 0.250000 Se\n0.377766 0.622234 0.250000 Se\n0.622234 0.377766 0.750000 Se\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cs",
"Si",
"Se"
],
"chemical_system": "Cs-Se-Si",
"density": 3.4567810542483755,
"density_atomic": 0.026138355033539857,
"volume": 1377.2863653357686,
"volume_molar": 23.03947877466884,
"formula_full": "Cs8 Si8 Se20",
"formula_reduced": "Cs2Si2Se5",
"formula_anonymous": "A2B2C5",
"energy": -160.88928561,
"energy_per_atom": -4.4691468225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.44928561,
"band_gap": 2.4621,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.345000Z",
"spacegroup": 15
},
{
"id": "mp-662547",
"created_at": "2022-09-04T14:42:20.038238Z",
"structure_string": "P4 Se4 Cl36\n1.0\n-6.122738 6.154286 8.699193\n6.122738 -6.154286 8.699193\n6.122738 6.154286 -8.699193\nP Se Cl\n4 4 36\ndirect\n0.780979 0.517927 0.279639 P\n0.219021 0.498660 0.736948 P\n0.261712 0.998660 0.279639 P\n0.738288 0.017927 0.736948 P\n0.779373 0.549783 0.829156 Se\n0.220627 0.049783 0.770410 Se\n0.644228 0.979252 0.123480 Se\n0.355772 0.479252 0.335024 Se\n0.434131 0.943329 0.877460 Cl\n0.859975 0.375337 0.735312 Cl\n0.762287 0.673233 0.272446 Cl\n0.643381 0.404087 0.826865 Cl\n0.168122 0.491365 0.159487 Cl\n0.318482 0.225220 0.043702 Cl\n0.705902 0.978117 0.544344 Cl\n0.618395 0.365181 0.104341 Cl\n0.620543 0.157560 0.278103 Cl\n0.760840 0.865181 0.746787 Cl\n0.356619 0.183484 0.760706 Cl\n0.379457 0.657560 0.537017 Cl\n0.831878 0.991365 0.323243 Cl\n0.585844 0.058478 0.742954 Cl\n0.381605 0.485946 0.746787 Cl\n0.077222 0.904087 0.760706 Cl\n0.208105 0.334558 0.320336 Cl\n0.900787 0.173233 0.910945 Cl\n0.060709 0.137943 0.698652 Cl\n0.237713 0.510159 0.910945 Cl\n0.681518 0.725220 0.906738 Cl\n0.933773 0.478117 0.272215 Cl\n0.294098 0.838441 0.272215 Cl\n0.066227 0.338441 0.544344 Cl\n0.939291 0.637943 0.077235 Cl\n0.514222 0.834558 0.126454 Cl\n0.184476 0.657110 0.742954 Cl\n0.140025 0.875337 0.515362 Cl\n0.791895 0.112232 0.126454 Cl\n0.922778 0.683484 0.826865 Cl\n0.815524 0.558478 0.472633 Cl\n0.099213 0.010159 0.272446 Cl\n0.414156 0.157110 0.472633 Cl\n0.485778 0.612232 0.320336 Cl\n0.565869 0.443329 0.509198 Cl\n0.239160 0.985946 0.104341 Cl\n",
"nsites": 44,
"nelements": 3,
"elements": [
"P",
"Se",
"Cl"
],
"chemical_system": "Cl-P-Se",
"density": 2.1732764180953907,
"density_atomic": 0.03355755946082794,
"volume": 1311.1799757476888,
"volume_molar": 17.94570539919538,
"formula_full": "P4 Se4 Cl36",
"formula_reduced": "PSeCl9",
"formula_anonymous": "ABC9",
"energy": -145.44723676,
"energy_per_atom": -3.3056190172727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.34323676,
"band_gap": 2.244,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.137000Z",
"spacegroup": 46
}
]
}