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=-is_gap_direct&page=85",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=83",
"results": [
{
"id": "mp-1520370",
"created_at": "2022-09-04T14:45:12.484083Z",
"structure_string": "Ca1 La1 Cr1 Sn1 O6\n1.0\n0.000000 -3.995806 -3.995806\n3.995806 0.000000 -3.995806\n3.995806 -3.995806 0.000000\nCa La Cr Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Sn\n0.753578 0.246422 0.246422 O\n0.246422 0.753578 0.753578 O\n0.753578 0.246422 0.753578 O\n0.246422 0.753578 0.246422 O\n0.753578 0.753578 0.246422 O\n0.246422 0.246422 0.753578 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"La",
"Cr",
"Sn",
"O"
],
"chemical_system": "Ca-Cr-La-O-Sn",
"density": 5.800091978067888,
"density_atomic": 0.07837125841080966,
"volume": 127.59779800372213,
"volume_molar": 7.684119002444617,
"formula_full": "Ca1 La1 Cr1 Sn1 O6",
"formula_reduced": "CaLaCrSnO6",
"formula_anonymous": "ABCDE6",
"energy": -77.96264878,
"energy_per_atom": -7.796264878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.84164878,
"band_gap": 2.1181,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.119000Z",
"spacegroup": 216
},
{
"id": "mp-1205794",
"created_at": "2022-09-04T14:45:13.082698Z",
"structure_string": "Rb3 Ho1 Cl6\n1.0\n0.000000 5.740403 5.740403\n5.740403 0.000000 5.740403\n5.740403 5.740403 0.000000\nRb Ho Cl\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ho\n0.771537 0.228463 0.228463 Cl\n0.228463 0.771537 0.771537 Cl\n0.228463 0.771537 0.228463 Cl\n0.771537 0.228463 0.771537 Cl\n0.228463 0.228463 0.771537 Cl\n0.771537 0.771537 0.228463 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Ho",
"Cl"
],
"chemical_system": "Cl-Ho-Rb",
"density": 2.7830219943660346,
"density_atomic": 0.02643278090001869,
"volume": 378.3181208902968,
"volume_molar": 22.782849760600637,
"formula_full": "Rb3 Ho1 Cl6",
"formula_reduced": "Rb3HoCl6",
"formula_anonymous": "AB3C6",
"energy": -43.12721288,
"energy_per_atom": -4.3127212880000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.44321288,
"band_gap": 4.6924,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.991000Z",
"spacegroup": 225
},
{
"id": "mp-1211832",
"created_at": "2022-09-04T14:45:12.501666Z",
"structure_string": "K4 Mn2 I8\n1.0\n7.662975 0.000000 -2.540688\n0.000000 8.361490 0.000000\n0.065232 0.000000 9.869013\nK Mn I\n4 2 8\ndirect\n0.219228 0.250000 0.551657 K\n0.780772 0.750000 0.448343 K\n0.265679 0.250000 0.067842 K\n0.734321 0.750000 0.932158 K\n0.774437 0.250000 0.699609 Mn\n0.225563 0.750000 0.300391 Mn\n0.595269 0.250000 0.421542 I\n0.404731 0.750000 0.578458 I\n0.005024 0.001931 0.239709 I\n0.994976 0.998069 0.760291 I\n0.994976 0.501931 0.760291 I\n0.005024 0.498069 0.239709 I\n0.575687 0.250000 0.873596 I\n0.424313 0.750000 0.126404 I\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"Mn",
"I"
],
"chemical_system": "I-K-Mn",
"density": 3.3578701763516685,
"density_atomic": 0.022091363282491536,
"volume": 633.7318263692522,
"volume_molar": 27.26015901776798,
"formula_full": "K4 Mn2 I8",
"formula_reduced": "K2MnI4",
"formula_anonymous": "AB2C4",
"energy": -52.79856524,
"energy_per_atom": -3.7713260885714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.76656524,
"band_gap": 2.0705,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0037225,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.785000Z",
"spacegroup": 11
},
{
"id": "mp-4376",
"created_at": "2022-09-04T14:45:12.543124Z",
"structure_string": "Ba4 Al4 F20\n1.0\n5.090609 0.000000 0.000000\n0.000000 5.682722 0.000000\n0.000000 0.000000 13.940579\nBa Al F\n4 4 20\ndirect\n0.765160 0.339307 0.345646 Ba\n0.265160 0.160693 0.654354 Ba\n0.234840 0.839307 0.154354 Ba\n0.734840 0.660693 0.845646 Ba\n0.192221 0.843621 0.413599 Al\n0.692221 0.656379 0.586401 Al\n0.807779 0.343621 0.086401 Al\n0.307779 0.156379 0.913599 Al\n0.965044 0.667879 0.495605 F\n0.465044 0.832121 0.504395 F\n0.034956 0.167879 0.004395 F\n0.534956 0.332121 0.995605 F\n0.925991 0.853006 0.325521 F\n0.425991 0.646994 0.674479 F\n0.074009 0.353006 0.174479 F\n0.574009 0.146994 0.825521 F\n0.922278 0.605828 0.028107 F\n0.422278 0.894172 0.971893 F\n0.077722 0.105828 0.471893 F\n0.577722 0.394172 0.528107 F\n0.611914 0.517092 0.168856 F\n0.111914 0.982908 0.831144 F\n0.388086 0.017092 0.331144 F\n0.888086 0.482908 0.668856 F\n0.203039 0.427227 0.859231 F\n0.703039 0.072773 0.140769 F\n0.796961 0.927227 0.640769 F\n0.296961 0.572773 0.359231 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Al",
"F"
],
"chemical_system": "Al-Ba-F",
"density": 4.270763976204819,
"density_atomic": 0.06943062388047623,
"volume": 403.2802592729338,
"volume_molar": 8.67360888239608,
"formula_full": "Ba4 Al4 F20",
"formula_reduced": "BaAlF5",
"formula_anonymous": "ABC5",
"energy": -174.16898157,
"energy_per_atom": -6.220320770357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.92898157,
"band_gap": 7.2887,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008189,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.080000Z",
"spacegroup": 19
},
{
"id": "mp-1029633",
"created_at": "2022-09-04T14:45:12.603336Z",
"structure_string": "Ca4 Sn4 N8\n1.0\n5.691747 0.000000 0.000000\n0.000000 6.193446 0.000000\n0.000000 0.000000 7.704034\nCa Sn N\n4 4 8\ndirect\n0.980097 0.584865 0.877126 Ca\n0.480097 0.415135 0.122874 Ca\n0.480097 0.915135 0.377126 Ca\n0.980097 0.084865 0.622874 Ca\n0.994615 0.569948 0.372935 Sn\n0.494615 0.430052 0.627065 Sn\n0.494615 0.930052 0.872935 Sn\n0.994615 0.069948 0.127065 Sn\n0.361426 0.550731 0.395524 N\n0.861426 0.449269 0.604476 N\n0.861426 0.949269 0.895524 N\n0.361426 0.050731 0.104476 N\n0.404862 0.600480 0.854403 N\n0.904862 0.399520 0.145597 N\n0.904862 0.899520 0.354403 N\n0.404862 0.100480 0.645597 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"N"
],
"chemical_system": "Ca-N-Sn",
"density": 4.568704636010231,
"density_atomic": 0.058914724233172164,
"volume": 271.5789678769495,
"volume_molar": 10.221792325065676,
"formula_full": "Ca4 Sn4 N8",
"formula_reduced": "CaSnN2",
"formula_anonymous": "ABC2",
"energy": -100.56815921,
"energy_per_atom": -6.285509950625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.68015921,
"band_gap": 3.3135000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.024000Z",
"spacegroup": 33
},
{
"id": "mp-777817",
"created_at": "2022-09-04T14:44:10.992554Z",
"structure_string": "Li8 Mn8 S12 O48\n1.0\n8.770329 0.000000 0.000000\n0.000000 9.023850 0.000000\n0.000000 0.000000 12.605766\nLi Mn S O\n8 8 12 48\ndirect\n0.215927 0.277744 0.181218 Li\n0.784073 0.777744 0.181218 Li\n0.284073 0.777744 0.318782 Li\n0.715927 0.277744 0.318782 Li\n0.284073 0.722256 0.681218 Li\n0.715927 0.222256 0.681218 Li\n0.215927 0.222256 0.818782 Li\n0.784073 0.722256 0.818782 Li\n0.252468 0.958943 0.109238 Mn\n0.747532 0.458943 0.109238 Mn\n0.752468 0.958943 0.390762 Mn\n0.247532 0.458943 0.390762 Mn\n0.247532 0.041057 0.609238 Mn\n0.752468 0.541057 0.609238 Mn\n0.252468 0.541057 0.890762 Mn\n0.747532 0.041057 0.890762 Mn\n0.452677 0.250000 0.000000 S\n0.547323 0.750000 0.000000 S\n0.102360 0.605715 0.147519 S\n0.897640 0.105715 0.147519 S\n0.397640 0.105715 0.352481 S\n0.602360 0.605715 0.352481 S\n0.047323 0.750000 0.500000 S\n0.952677 0.250000 0.500000 S\n0.397640 0.394285 0.647519 S\n0.602360 0.894285 0.647519 S\n0.102360 0.894285 0.852481 S\n0.897640 0.394285 0.852481 S\n0.136055 0.578610 0.035462 O\n0.863945 0.078610 0.035462 O\n0.544721 0.361898 0.055070 O\n0.455279 0.861898 0.055070 O\n0.351233 0.176759 0.080209 O\n0.648767 0.676759 0.080209 O\n0.066705 0.114328 0.163005 O\n0.933295 0.614328 0.163005 O\n0.171657 0.749009 0.183497 O\n0.828343 0.249009 0.183497 O\n0.835383 0.982635 0.214441 O\n0.164617 0.482635 0.214441 O\n0.335383 0.982635 0.285559 O\n0.664617 0.482635 0.285559 O\n0.671657 0.749009 0.316503 O\n0.328343 0.249009 0.316503 O\n0.433295 0.614328 0.336995 O\n0.566705 0.114328 0.336995 O\n0.148767 0.676759 0.419791 O\n0.851233 0.176759 0.419791 O\n0.044721 0.361898 0.444930 O\n0.955279 0.861898 0.444930 O\n0.636055 0.578610 0.464538 O\n0.363945 0.078610 0.464538 O\n0.363945 0.421390 0.535462 O\n0.636055 0.921390 0.535462 O\n0.044721 0.138102 0.555070 O\n0.955279 0.638102 0.555070 O\n0.148767 0.823241 0.580209 O\n0.851233 0.323241 0.580209 O\n0.433295 0.885672 0.663005 O\n0.566705 0.385672 0.663005 O\n0.328343 0.250991 0.683497 O\n0.671657 0.750991 0.683497 O\n0.335383 0.517365 0.714441 O\n0.664617 0.017365 0.714441 O\n0.164617 0.017365 0.785559 O\n0.835383 0.517365 0.785559 O\n0.171657 0.750991 0.816503 O\n0.828343 0.250991 0.816503 O\n0.066705 0.385672 0.836995 O\n0.933295 0.885672 0.836995 O\n0.351233 0.323241 0.919791 O\n0.648767 0.823241 0.919791 O\n0.455279 0.638102 0.944930 O\n0.544721 0.138102 0.944930 O\n0.136055 0.921390 0.964538 O\n0.863945 0.421390 0.964538 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Mn",
"S",
"O"
],
"chemical_system": "Li-Mn-O-S",
"density": 2.742661871935276,
"density_atomic": 0.07617923345615993,
"volume": 997.6472137086668,
"volume_molar": 7.905226249704465,
"formula_full": "Li8 Mn8 S12 O48",
"formula_reduced": "Li2Mn2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -538.50035323,
"energy_per_atom": -7.085530963552631,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -492.18035323,
"band_gap": 4.6747000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.9994095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.964000Z",
"spacegroup": 60
},
{
"id": "mp-600027",
"created_at": "2022-09-04T14:45:13.825876Z",
"structure_string": "Si12 O24\n1.0\n6.623248 -10.856204 0.000000\n6.623248 10.856204 0.000000\n0.000000 0.000000 5.285140\nSi O\n12 24\ndirect\n0.577757 0.658578 0.750000 Si\n0.658578 0.577757 0.250000 Si\n0.341422 0.422243 0.750000 Si\n0.422243 0.341422 0.250000 Si\n0.132319 0.483605 0.750000 Si\n0.483605 0.132319 0.250000 Si\n0.516395 0.867681 0.750000 Si\n0.867681 0.516395 0.250000 Si\n0.372689 0.858809 0.250000 Si\n0.858809 0.372689 0.750000 Si\n0.141191 0.627311 0.250000 Si\n0.627311 0.141191 0.750000 Si\n0.588517 0.790673 0.750000 O\n0.790673 0.588517 0.250000 O\n0.209327 0.411483 0.750000 O\n0.411483 0.209327 0.250000 O\n0.643053 0.643053 0.500000 O\n0.356947 0.356947 0.000000 O\n0.356947 0.356947 0.500000 O\n0.643053 0.643053 0.000000 O\n0.438038 0.561962 0.750000 O\n0.561962 0.438038 0.250000 O\n0.164301 0.566415 0.000362 O\n0.566415 0.164301 0.999638 O\n0.433585 0.835699 0.499638 O\n0.835699 0.433585 0.500362 O\n0.835699 0.433585 0.999638 O\n0.433585 0.835699 0.000362 O\n0.566415 0.164301 0.500362 O\n0.164301 0.566415 0.499638 O\n0.992924 0.387431 0.750000 O\n0.387431 0.992924 0.250000 O\n0.612569 0.007076 0.750000 O\n0.007076 0.612569 0.250000 O\n0.232392 0.767608 0.250000 O\n0.767608 0.232392 0.750000 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.5752730573793068,
"density_atomic": 0.047366031177456074,
"volume": 760.038346154158,
"volume_molar": 12.714049732049846,
"formula_full": "Si12 O24",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -301.05966654,
"energy_per_atom": -8.362768515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.57166654,
"band_gap": 5.522600000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002201,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.652000Z",
"spacegroup": 63
},
{
"id": "mp-1228948",
"created_at": "2022-09-04T14:44:10.994922Z",
"structure_string": "Al1 Ga1 P2 O8\n1.0\n3.553967 3.588599 0.000000\n-3.553967 3.588599 0.000000\n0.000000 0.035672 7.075574\nAl Ga P O\n1 1 2 8\ndirect\n0.808120 0.191880 0.500000 Al\n0.197433 0.802567 0.000000 Ga\n0.693538 0.692975 0.254246 P\n0.307025 0.306462 0.745754 P\n0.849541 0.766227 0.073504 O\n0.771762 0.864059 0.424303 O\n0.135941 0.228238 0.575697 O\n0.233773 0.150459 0.926496 O\n0.743472 0.401451 0.307063 O\n0.395620 0.734775 0.211921 O\n0.265225 0.604380 0.788079 O\n0.598549 0.256528 0.692937 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Al",
"Ga",
"P",
"O"
],
"chemical_system": "Al-Ga-O-P",
"density": 2.6373447293959957,
"density_atomic": 0.06648922185893053,
"volume": 180.48037959385766,
"volume_molar": 9.057318752770355,
"formula_full": "Al1 Ga1 P2 O8",
"formula_reduced": "AlGa(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -91.39178004,
"energy_per_atom": -7.61598167,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.89578004,
"band_gap": 4.8858,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.107000Z",
"spacegroup": 5
},
{
"id": "mp-1035635",
"created_at": "2022-09-04T14:45:13.840915Z",
"structure_string": "Mg14 Co1 Cu1 O16\n1.0\n8.503901 0.000000 0.000000\n0.000000 8.527190 0.000000\n0.000000 0.000000 4.255786\nMg Co Cu O\n14 1 1 16\ndirect\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.251407 0.500000 Mg\n-0.000000 0.748593 0.500000 Mg\n0.500000 0.249961 0.500000 Mg\n0.500000 0.750039 0.500000 Mg\n0.248086 -0.000000 0.500000 Mg\n0.248422 0.500000 0.500000 Mg\n0.751914 -0.000000 0.500000 Mg\n0.751578 0.500000 0.500000 Mg\n0.248979 0.249632 0.000000 Mg\n0.248979 0.750368 -0.000000 Mg\n0.751021 0.249632 0.000000 Mg\n0.751021 0.750368 -0.000000 Mg\n-0.000000 0.500000 0.000000 Co\n-0.000000 -0.000000 0.000000 Cu\n0.251432 -0.000000 -0.000000 O\n0.252495 0.500000 0.000000 O\n0.748568 -0.000000 0.000000 O\n0.747505 0.500000 0.000000 O\n0.249120 0.249539 0.500000 O\n0.249120 0.750461 0.500000 O\n0.750880 0.249539 0.500000 O\n0.750880 0.750461 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 0.259533 -0.000000 O\n-0.000000 0.740467 0.000000 O\n0.500000 0.249540 0.000000 O\n0.500000 0.750460 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-Mg-O",
"density": 3.8673791452277615,
"density_atomic": 0.10369219341154479,
"volume": 308.605681364989,
"volume_molar": 5.807708914111476,
"formula_full": "Mg14 Co1 Cu1 O16",
"formula_reduced": "Mg14CoCuO16",
"formula_anonymous": "ABC14D16",
"energy": -202.0063791,
"energy_per_atom": -6.312699346875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.3763791,
"band_gap": 0.3161000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.64933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.862000Z",
"spacegroup": 47
},
{
"id": "mp-541811",
"created_at": "2022-09-04T14:45:13.865440Z",
"structure_string": "Cs12 K6 Ga2 Sb8\n1.0\n5.584130 -9.671996 0.000000\n5.584130 9.671996 0.000000\n0.000000 0.000000 11.703994\nCs K Ga Sb\n12 6 2 8\ndirect\n0.209410 0.418819 0.541644 Cs\n0.790590 0.209410 0.041644 Cs\n0.418819 0.209410 0.041644 Cs\n0.581181 0.790590 0.541644 Cs\n0.209410 0.790590 0.541644 Cs\n0.790590 0.581181 0.458356 Cs\n0.790590 0.209410 0.458356 Cs\n0.790590 0.581181 0.041644 Cs\n0.418819 0.209410 0.458356 Cs\n0.581181 0.790590 0.958356 Cs\n0.209410 0.418819 0.958356 Cs\n0.209410 0.790590 0.958356 Cs\n0.119030 0.238059 0.250000 K\n0.880970 0.119030 0.750000 K\n0.238059 0.119030 0.750000 K\n0.761941 0.880970 0.250000 K\n0.119030 0.880970 0.250000 K\n0.880970 0.761941 0.750000 K\n0.333333 0.666667 0.250000 Ga\n0.666667 0.333333 0.750000 Ga\n0.472624 0.527376 0.250000 Sb\n0.945247 0.472624 0.750000 Sb\n0.527376 0.054753 0.750000 Sb\n0.472624 0.945247 0.250000 Sb\n0.054753 0.527376 0.250000 Sb\n0.527376 0.472624 0.750000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cs",
"K",
"Ga",
"Sb"
],
"chemical_system": "Cs-Ga-K-Sb",
"density": 3.865457245251812,
"density_atomic": 0.022147377933992737,
"volume": 1264.2580120974235,
"volume_molar": 27.19121323503024,
"formula_full": "Cs12 K6 Ga2 Sb8",
"formula_reduced": "Cs6K3GaSb4",
"formula_anonymous": "AB3C4D6",
"energy": -69.82568272,
"energy_per_atom": -2.493774382857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.28968272,
"band_gap": 0.6364999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011947,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.886000Z",
"spacegroup": 194
},
{
"id": "mp-1101467",
"created_at": "2022-09-04T14:44:11.011302Z",
"structure_string": "Sn4 P16 O44\n1.0\n23.196933 0.000000 0.000000\n0.000000 5.956221 0.000000\n0.000000 2.384907 7.575343\nSn P O\n4 16 44\ndirect\n0.886817 0.993843 0.874419 Sn\n0.613183 0.993843 0.374419 Sn\n0.386817 0.006157 0.625581 Sn\n0.113183 0.006157 0.125581 Sn\n0.573316 0.672332 0.835138 P\n0.200772 0.595150 0.957291 P\n0.179400 0.653764 0.564003 P\n0.969845 0.589429 0.702153 P\n0.926684 0.672332 0.335138 P\n0.299228 0.595150 0.457291 P\n0.469845 0.410571 0.797847 P\n0.679400 0.346236 0.935997 P\n0.320600 0.653764 0.064003 P\n0.530155 0.589429 0.202153 P\n0.700772 0.404850 0.542709 P\n0.073316 0.327668 0.664862 P\n0.030155 0.410571 0.297847 P\n0.820600 0.346236 0.435997 P\n0.799228 0.404850 0.042709 P\n0.426684 0.327668 0.164862 P\n0.342832 0.871853 0.937752 O\n0.575345 0.882599 0.678751 O\n0.547319 0.740666 0.996737 O\n0.965348 0.757861 0.806588 O\n0.831285 0.630691 0.989960 O\n0.157168 0.871853 0.437752 O\n0.199528 0.698528 0.740440 O\n0.311403 0.798243 0.525325 O\n0.440690 0.643376 0.756310 O\n0.269382 0.528881 0.994459 O\n0.636204 0.566180 0.888133 O\n0.924655 0.882599 0.178751 O\n0.952681 0.740666 0.496737 O\n0.534652 0.757861 0.306588 O\n0.039751 0.552403 0.679909 O\n0.668715 0.630691 0.489960 O\n0.300472 0.698528 0.240441 O\n0.188597 0.798243 0.025325 O\n0.539751 0.447597 0.820091 O\n0.059310 0.643376 0.256310 O\n0.230618 0.528881 0.494459 O\n0.863796 0.566180 0.388133 O\n0.136204 0.433820 0.611867 O\n0.769382 0.471119 0.505541 O\n0.940690 0.356624 0.743690 O\n0.460249 0.552403 0.179909 O\n0.811403 0.201757 0.974675 O\n0.699528 0.301472 0.759560 O\n0.331285 0.369309 0.510040 O\n0.960249 0.447597 0.320091 O\n0.465348 0.242139 0.693412 O\n0.047319 0.259334 0.503263 O\n0.075345 0.117401 0.821249 O\n0.363796 0.433820 0.111867 O\n0.730618 0.471119 0.005541 O\n0.559310 0.356624 0.243690 O\n0.688597 0.201757 0.474675 O\n0.800472 0.301472 0.259560 O\n0.842832 0.128147 0.562248 O\n0.168715 0.369309 0.010040 O\n0.034652 0.242139 0.193412 O\n0.452681 0.259334 0.003263 O\n0.424655 0.117401 0.321249 O\n0.657168 0.128147 0.062248 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Sn",
"P",
"O"
],
"chemical_system": "O-P-Sn",
"density": 2.6564584607885933,
"density_atomic": 0.06114716136545357,
"volume": 1046.6552914451104,
"volume_molar": 9.848602331689499,
"formula_full": "Sn4 P16 O44",
"formula_reduced": "SnP4O11",
"formula_anonymous": "AB4C11",
"energy": -476.75099511,
"energy_per_atom": -7.44923429859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -446.52299511,
"band_gap": 4.1253,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000139,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.904000Z",
"spacegroup": 14
},
{
"id": "mp-555128",
"created_at": "2022-09-04T14:45:14.243491Z",
"structure_string": "H32 C12 O8\n1.0\n8.209249 0.000000 0.000000\n0.000000 6.327545 0.000000\n0.000000 3.409498 9.099007\nH C O\n32 12 8\ndirect\n0.781740 0.889175 0.987110 H\n0.259489 0.686621 0.663175 H\n0.205901 0.355586 0.064449 H\n0.085590 0.968400 0.391484 H\n0.066993 0.626485 0.762265 H\n0.794099 0.644414 0.935551 H\n0.541859 0.118956 0.260665 H\n0.705901 0.644414 0.435551 H\n0.458141 0.881044 0.739335 H\n0.527194 0.318117 0.076950 H\n0.281740 0.110825 0.512890 H\n0.585590 0.031600 0.108516 H\n0.294099 0.355586 0.564449 H\n0.218260 0.110825 0.012890 H\n0.044226 0.292309 0.960883 H\n0.433007 0.626485 0.262265 H\n0.759489 0.313379 0.836825 H\n0.472806 0.681883 0.923050 H\n0.041859 0.881044 0.239335 H\n0.958141 0.118956 0.760665 H\n0.240511 0.686621 0.163175 H\n0.566993 0.373515 0.737735 H\n0.914410 0.031600 0.608516 H\n0.455774 0.292309 0.460883 H\n0.933007 0.373515 0.237735 H\n0.027194 0.681883 0.423050 H\n0.544226 0.707691 0.539117 H\n0.718260 0.889175 0.487110 H\n0.955774 0.707691 0.039117 H\n0.414410 0.968400 0.891484 H\n0.740511 0.313379 0.336825 H\n0.972806 0.318117 0.576950 H\n0.677309 0.713287 0.522240 C\n0.595506 0.171812 0.149665 C\n0.799139 0.372326 0.227494 C\n0.904494 0.171812 0.649665 C\n0.404494 0.828188 0.850335 C\n0.700861 0.372326 0.727494 C\n0.299139 0.627674 0.272506 C\n0.095506 0.828188 0.350335 C\n0.200861 0.627674 0.772506 C\n0.322691 0.286713 0.477760 C\n0.177309 0.286713 0.977760 C\n0.822691 0.713287 0.022239 C\n0.239080 0.406195 0.343256 O\n0.739080 0.593805 0.156744 O\n0.734369 0.221657 0.652472 O\n0.760920 0.593805 0.656744 O\n0.765631 0.221657 0.152472 O\n0.234369 0.778343 0.847528 O\n0.260920 0.406195 0.843256 O\n0.265631 0.778343 0.347528 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.0693730368933148,
"density_atomic": 0.11001975495640057,
"volume": 472.642390637999,
"volume_molar": 5.473690395317184,
"formula_full": "H32 C12 O8",
"formula_reduced": "H8C3O2",
"formula_anonymous": "A2B3C8",
"energy": -282.92027135,
"energy_per_atom": -5.440774449038462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.42427135,
"band_gap": 5.6182,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003576,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.882000Z",
"spacegroup": 14
}
]
}