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_theoretical&page=12",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=10",
"results": [
{
"id": "mp-1520741",
"created_at": "2022-09-04T14:42:44.713113Z",
"structure_string": "Sr1 Sm1 Hf1 Ti1 O6\n1.0\n0.000000 -4.028120 -4.028120\n4.028120 0.000000 -4.028120\n4.028120 -4.028120 0.000000\nSr Sm Hf Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sm\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.745458 0.254542 0.254542 O\n0.254542 0.745458 0.745458 O\n0.745458 0.254542 0.745458 O\n0.254542 0.745458 0.254542 O\n0.745458 0.745458 0.254542 O\n0.254542 0.254542 0.745458 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Sm",
"Hf",
"Ti",
"O"
],
"chemical_system": "Hf-O-Sm-Sr-Ti",
"density": 7.118007025613072,
"density_atomic": 0.07650024120233472,
"volume": 130.7185420965027,
"volume_molar": 7.872054604471248,
"formula_full": "Sr1 Sm1 Hf1 Ti1 O6",
"formula_reduced": "SrSmHfTiO6",
"formula_anonymous": "ABCDE6",
"energy": -89.41665145,
"energy_per_atom": -8.941665145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.29465145,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0499729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.849000Z",
"spacegroup": 216
},
{
"id": "mp-37949",
"created_at": "2022-09-04T14:42:44.715418Z",
"structure_string": "Nd2 Si2 Ag2\n1.0\n2.228118 -3.859214 0.000000\n2.228118 3.859214 0.000000\n0.000000 0.000000 7.860274\nNd Si Ag\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n0.333333 0.666667 0.250000 Ag\n0.666667 0.333333 0.750000 Ag\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nd",
"Si",
"Ag"
],
"chemical_system": "Ag-Nd-Si",
"density": 6.883920236782443,
"density_atomic": 0.04438605231362511,
"volume": 135.17759943157168,
"volume_molar": 13.567642189597011,
"formula_full": "Nd2 Si2 Ag2",
"formula_reduced": "NdSiAg",
"formula_anonymous": "ABC",
"energy": -29.11357267,
"energy_per_atom": -4.852262111666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.25557267,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.120000Z",
"spacegroup": 194
},
{
"id": "mp-1094784",
"created_at": "2022-09-04T14:42:44.480105Z",
"structure_string": "Ca1 Zn3\n1.0\n-2.482988 2.482988 3.116728\n2.482988 -2.482988 3.116728\n2.482988 2.482988 -3.116728\nCa Zn\n1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Zn\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ca",
"Zn"
],
"chemical_system": "Ca-Zn",
"density": 5.1052130792763055,
"density_atomic": 0.0520417456826043,
"volume": 76.86137249114334,
"volume_molar": 11.571750103711427,
"formula_full": "Ca1 Zn3",
"formula_reduced": "CaZn3",
"formula_anonymous": "AB3",
"energy": -6.35556199,
"energy_per_atom": -1.5888904975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.35556199,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.578000Z",
"spacegroup": 139
},
{
"id": "mp-1207335",
"created_at": "2022-09-04T14:42:44.861407Z",
"structure_string": "Zr3 Co1 F6\n1.0\n-3.073925 -5.089979 -0.179515\n-4.527628 5.917404 -0.379964\n-1.204264 0.205592 -12.139966\nZr Co F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Co\n0.911278 0.234849 0.950281 F\n0.088722 0.765151 0.049719 F\n0.932222 0.971439 0.661958 F\n0.067778 0.028561 0.338042 F\n0.657093 0.792453 0.986372 F\n0.342907 0.207547 0.013628 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zr",
"Co",
"F"
],
"chemical_system": "Co-F-Zr",
"density": 1.49239462786766,
"density_atomic": 0.020124269553547097,
"volume": 496.91244561159255,
"volume_molar": 29.924766928688545,
"formula_full": "Zr3 Co1 F6",
"formula_reduced": "Zr3CoF6",
"formula_anonymous": "AB3C6",
"energy": -62.012743150000006,
"energy_per_atom": -6.201274315000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.60274315,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5459116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.360000Z",
"spacegroup": 2
},
{
"id": "mp-1180042",
"created_at": "2022-09-04T14:42:44.887402Z",
"structure_string": "Ni8 C20 Cl16 O8\n1.0\n7.460175 0.000000 0.000000\n-2.550346 10.550341 0.000000\n-0.094068 -0.296985 14.509059\nNi C Cl O\n8 20 16 8\ndirect\n0.910474 0.815963 0.911861 Ni\n0.760299 0.585321 0.455307 Ni\n0.212623 0.884563 0.000439 Ni\n0.089526 0.184037 0.088139 Ni\n0.239701 0.414679 0.544693 Ni\n0.910630 0.287854 0.515051 Ni\n0.787377 0.115437 0.999561 Ni\n0.089370 0.712146 0.484949 Ni\n0.808909 0.143693 0.159571 C\n0.865180 0.243751 0.095893 C\n0.369574 0.405020 0.648167 C\n0.750630 0.664828 0.920660 C\n0.630426 0.594980 0.351833 C\n0.097363 0.375443 0.429011 C\n0.265234 0.782871 0.087989 C\n0.249370 0.335172 0.079340 C\n0.141057 0.234295 0.524713 C\n0.221934 0.812808 0.400624 C\n0.778066 0.187192 0.599376 C\n0.734766 0.217129 0.912011 C\n0.869135 0.046869 0.112165 C\n0.191091 0.856307 0.840429 C\n0.858943 0.765705 0.475287 C\n0.902637 0.624557 0.570989 C\n0.130865 0.953131 0.887835 C\n0.843710 0.738547 0.571120 C\n0.134820 0.756249 0.904107 C\n0.156290 0.261453 0.428880 C\n0.177043 0.608043 0.889590 Cl\n0.701329 0.144000 0.263701 Cl\n0.842269 0.896133 0.151414 Cl\n0.802931 0.894998 0.426539 Cl\n0.916282 0.538762 0.667271 Cl\n0.083718 0.461238 0.332729 Cl\n0.298671 0.856000 0.736299 Cl\n0.300516 0.066654 0.083246 Cl\n0.699484 0.933346 0.916754 Cl\n0.157731 0.103867 0.848586 Cl\n0.678863 0.373080 0.467904 Cl\n0.197069 0.105002 0.573461 Cl\n0.321137 0.626920 0.532096 Cl\n0.822957 0.391957 0.110410 Cl\n0.226848 0.178944 0.339454 Cl\n0.773152 0.821056 0.660546 Cl\n0.308795 0.874998 0.346273 O\n0.545368 0.603878 0.287039 O\n0.351234 0.432470 0.076554 O\n0.710559 0.284971 0.855942 O\n0.289441 0.715029 0.144058 O\n0.691205 0.125002 0.653727 O\n0.454632 0.396122 0.712961 O\n0.648766 0.567530 0.923446 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ni",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-Ni-O",
"density": 2.0430172003773324,
"density_atomic": 0.04553534012571846,
"volume": 1141.9701677078347,
"volume_molar": 13.225202103187282,
"formula_full": "Ni8 C20 Cl16 O8",
"formula_reduced": "Ni2C5(Cl2O)2",
"formula_anonymous": "A2B2C4D5",
"energy": -311.8264461,
"energy_per_atom": -5.996662425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.1784461,
"band_gap": 2.7923,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002521,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.028000Z",
"spacegroup": 2
},
{
"id": "mp-644693",
"created_at": "2022-09-04T14:42:44.944253Z",
"structure_string": "Si8\n1.0\n4.251195 3.402014 0.334893\n-3.049673 1.285385 2.201116\n0.268226 -5.755341 7.101364\nSi\n8\ndirect\n0.827655 0.094740 0.082333 Si\n0.211002 0.000724 0.059711 Si\n0.003634 0.566595 0.240718 Si\n0.361705 0.125707 0.628459 Si\n0.069501 0.841008 0.801645 Si\n0.842253 0.286715 0.682330 Si\n0.132669 0.567874 0.511322 Si\n0.566418 0.509253 0.000092 Si\n",
"nsites": 8,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 2.142906980650944,
"density_atomic": 0.04594857658765638,
"volume": 174.10767849877462,
"volume_molar": 13.10626184145558,
"formula_full": "Si8",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -40.08159,
"energy_per_atom": -5.01019875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.08159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.529000Z",
"spacegroup": 1
},
{
"id": "mp-776443",
"created_at": "2022-09-04T14:42:44.727150Z",
"structure_string": "Y4 Nb8 N4 O20\n1.0\n15.025916 0.000000 0.000000\n0.000000 5.295265 0.000000\n0.000000 0.034034 5.938561\nY Nb N O\n4 8 4 20\ndirect\n0.249689 0.257435 0.699678 Y\n0.248077 0.757527 0.292542 Y\n0.751923 0.757527 0.792542 Y\n0.750311 0.257435 0.199678 Y\n0.087696 0.743318 0.826670 Nb\n0.081967 0.224347 0.175992 Nb\n0.918033 0.224347 0.675992 Nb\n0.912304 0.743318 0.326670 Nb\n0.586954 0.275848 0.685125 Nb\n0.581383 0.775065 0.314811 Nb\n0.418617 0.775065 0.814811 Nb\n0.413046 0.275848 0.185125 Nb\n0.151601 0.032350 0.923672 N\n0.848399 0.032350 0.423672 N\n0.668489 0.395396 0.883808 N\n0.331511 0.395396 0.383808 N\n0.163623 0.104178 0.393553 O\n0.168311 0.606283 0.613975 O\n0.149734 0.534352 0.090868 O\n0.006271 0.396334 0.872973 O\n0.004330 0.902120 0.133602 O\n0.993729 0.396334 0.372972 O\n0.995670 0.902120 0.633602 O\n0.850266 0.534352 0.590868 O\n0.836377 0.104178 0.893553 O\n0.831689 0.606283 0.113975 O\n0.667113 0.896418 0.113784 O\n0.649234 0.957437 0.581657 O\n0.647848 0.463348 0.407795 O\n0.505845 0.598258 0.628732 O\n0.504461 0.079985 0.360763 O\n0.495539 0.079985 0.860763 O\n0.494155 0.598258 0.128732 O\n0.352152 0.463348 0.907795 O\n0.350766 0.957437 0.081657 O\n0.332887 0.896418 0.613784 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Y",
"Nb",
"N",
"O"
],
"chemical_system": "N-Nb-O-Y",
"density": 5.183207878848391,
"density_atomic": 0.07618906135893333,
"volume": 472.50877432917633,
"volume_molar": 7.904206525959374,
"formula_full": "Y4 Nb8 N4 O20",
"formula_reduced": "YNb2NO5",
"formula_anonymous": "ABC2D5",
"energy": -344.86239653,
"energy_per_atom": -9.579511014722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.67839653,
"band_gap": 2.3638000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.85e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.524000Z",
"spacegroup": 7
},
{
"id": "mp-766513",
"created_at": "2022-09-04T14:42:44.492768Z",
"structure_string": "Li12 Mn1 Ni3 P4 C4 O28\n1.0\n6.461791 0.000000 0.000000\n0.000000 8.373877 0.000000\n0.000000 0.826726 9.945979\nLi Mn Ni P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.900834 0.617458 Li\n0.000000 0.907597 0.118606 Li\n0.228698 0.723296 0.876318 Li\n0.771302 0.723296 0.876318 Li\n0.228745 0.725110 0.377229 Li\n0.771255 0.725110 0.377229 Li\n0.728315 0.276929 0.625670 Li\n0.271685 0.276929 0.625670 Li\n0.727681 0.275533 0.121138 Li\n0.272319 0.275533 0.121138 Li\n0.500000 0.097108 0.882553 Li\n0.500000 0.097570 0.383433 Li\n0.000000 0.340714 0.388757 Mn\n0.500000 0.667430 0.604423 Ni\n0.500000 0.668076 0.102835 Ni\n0.000000 0.333097 0.897124 Ni\n0.000000 0.585222 0.643178 P\n0.000000 0.590131 0.135436 P\n0.500000 0.415485 0.861012 P\n0.500000 0.414871 0.361809 P\n0.500000 0.960187 0.648602 C\n0.500000 0.960517 0.148359 C\n0.000000 0.040148 0.851011 C\n0.000000 0.030990 0.351000 C\n0.500000 0.923470 0.524984 O\n0.000000 0.893002 0.820370 O\n0.500000 0.924460 0.024680 O\n0.500000 0.843186 0.742997 O\n0.000000 0.882961 0.321359 O\n0.500000 0.842939 0.242409 O\n0.186717 0.689598 0.590595 O\n0.813283 0.689598 0.590595 O\n0.187485 0.692494 0.082699 O\n0.812515 0.692494 0.082699 O\n0.500000 0.582231 0.915730 O\n0.000000 0.564229 0.800373 O\n0.500000 0.581656 0.416788 O\n0.000000 0.573712 0.292034 O\n0.500000 0.438812 0.704191 O\n0.000000 0.417457 0.590602 O\n0.500000 0.438924 0.204888 O\n0.000000 0.418577 0.087796 O\n0.313302 0.309809 0.911932 O\n0.686698 0.309809 0.911932 O\n0.684546 0.308462 0.413062 O\n0.315454 0.308462 0.413062 O\n0.000000 0.157349 0.756824 O\n0.500000 0.107505 0.679535 O\n0.000000 0.144347 0.253386 O\n0.000000 0.077370 0.974542 O\n0.500000 0.107715 0.179640 O\n0.000000 0.067659 0.473994 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Ni-O-P",
"density": 2.8825475847470887,
"density_atomic": 0.09662206637887526,
"volume": 538.179340898146,
"volume_molar": 6.232676432716653,
"formula_full": "Li12 Mn1 Ni3 P4 C4 O28",
"formula_reduced": "Li12MnNi3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -367.46500371,
"energy_per_atom": -7.06663468673077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.93800371,
"band_gap": 2.736,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9720065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.977000Z",
"spacegroup": 6
},
{
"id": "mp-673814",
"created_at": "2022-09-04T14:42:44.769319Z",
"structure_string": "La6 U4 O20\n1.0\n6.850993 0.000000 0.000000\n-2.298404 7.458049 0.000000\n-1.182284 -2.213168 8.361940\nLa U O\n6 4 20\ndirect\n0.608298 0.701140 0.700568 La\n0.391702 0.298860 0.299432 La\n0.198992 0.896817 0.896252 La\n0.000000 0.500000 0.500000 La\n0.801008 0.103183 0.103748 La\n0.000000 0.000000 0.500000 La\n0.402631 0.802873 0.302176 U\n0.199553 0.403094 0.902857 U\n0.800447 0.596906 0.097143 U\n0.597369 0.197127 0.697824 U\n0.440717 0.534471 0.132326 O\n0.558672 0.997354 0.835842 O\n0.276873 0.154353 0.748473 O\n0.361716 0.601214 0.435296 O\n0.058085 0.729594 0.323921 O\n0.441328 0.002646 0.164158 O\n0.150310 0.194151 0.028196 O\n0.559283 0.465529 0.867674 O\n0.853564 0.344448 0.947585 O\n0.254147 0.599777 0.766987 O\n0.952351 0.771618 0.653333 O\n0.361262 0.061185 0.457026 O\n0.638738 0.938815 0.542974 O\n0.047649 0.228382 0.346667 O\n0.745853 0.400223 0.233013 O\n0.146436 0.655552 0.052415 O\n0.849690 0.805849 0.971804 O\n0.941915 0.270406 0.676079 O\n0.638284 0.398786 0.564704 O\n0.723127 0.845647 0.251527 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"La",
"U",
"O"
],
"chemical_system": "La-O-U",
"density": 8.183254546829437,
"density_atomic": 0.07021589752895648,
"volume": 427.2536712591083,
"volume_molar": 8.576605828497055,
"formula_full": "La6 U4 O20",
"formula_reduced": "La3U2O10",
"formula_anonymous": "A2B3C10",
"energy": -291.09662494,
"energy_per_atom": -9.703220831333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.35662494,
"band_gap": 1.7558000000000007,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9991822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.392000Z",
"spacegroup": 2
},
{
"id": "mp-560607",
"created_at": "2022-09-04T14:42:44.395116Z",
"structure_string": "Sb4 O6\n1.0\n3.354318 0.000000 0.000000\n0.000000 4.029189 0.000000\n0.000000 0.000000 13.272958\nSb O\n4 6\ndirect\n0.500000 0.353443 0.366239 Sb\n0.000000 0.646557 0.133761 Sb\n0.000000 0.646557 0.866239 Sb\n0.500000 0.353443 0.633761 Sb\n0.000000 0.621102 0.677803 O\n0.500000 0.378898 0.822197 O\n0.000000 0.409592 0.000000 O\n0.500000 0.590408 0.500000 O\n0.500000 0.378898 0.177803 O\n0.000000 0.621102 0.322197 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Sb",
"O"
],
"chemical_system": "O-Sb",
"density": 5.3970342527436195,
"density_atomic": 0.055745576035725025,
"volume": 179.38643227206794,
"volume_molar": 10.802903455765996,
"formula_full": "Sb4 O6",
"formula_reduced": "Sb2O3",
"formula_anonymous": "A2B3",
"energy": -62.01975552,
"energy_per_atom": -6.2019755519999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.89775552,
"band_gap": 1.4788999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.488000Z",
"spacegroup": 59
},
{
"id": "mp-1228858",
"created_at": "2022-09-04T14:42:44.354261Z",
"structure_string": "Al16 Si2 O28\n1.0\n2.966334 0.000000 0.000000\n0.000000 7.795709 0.000000\n0.000000 0.000000 23.307652\nAl Si O\n16 2 28\ndirect\n0.000000 0.255262 0.326032 Al\n0.000000 0.253800 0.668754 Al\n0.000000 0.744738 0.826032 Al\n0.000000 0.746200 0.168754 Al\n0.500000 0.482709 0.911054 Al\n0.500000 0.032592 0.090256 Al\n0.500000 0.517291 0.411054 Al\n0.500000 0.967408 0.590256 Al\n0.000000 0.252261 0.002861 Al\n0.000000 0.747739 0.502861 Al\n0.500000 0.585294 0.282215 Al\n0.500000 0.926041 0.715262 Al\n0.500000 0.414706 0.782215 Al\n0.500000 0.073959 0.215262 Al\n0.500000 0.590084 0.615579 Al\n0.500000 0.409916 0.115579 Al\n0.500000 0.891181 0.386234 Si\n0.500000 0.108819 0.886234 Si\n0.500000 0.702104 0.352843 O\n0.500000 0.802895 0.648689 O\n0.500000 0.297896 0.852843 O\n0.500000 0.197105 0.148689 O\n0.000000 0.470820 0.292759 O\n0.000000 0.044177 0.714469 O\n0.000000 0.529180 0.792759 O\n0.000000 0.955823 0.214469 O\n0.000000 0.437245 0.947417 O\n0.000000 0.058035 0.049987 O\n0.000000 0.562755 0.447417 O\n0.000000 0.941965 0.549987 O\n0.500000 0.328570 0.715284 O\n0.500000 0.176473 0.283298 O\n0.500000 0.671430 0.215284 O\n0.500000 0.823527 0.783298 O\n0.000000 0.476360 0.630192 O\n0.000000 0.988618 0.369119 O\n0.000000 0.523640 0.130192 O\n0.000000 0.011382 0.869119 O\n0.500000 0.341055 0.042144 O\n0.500000 0.148281 0.954185 O\n0.500000 0.658945 0.542144 O\n0.500000 0.851719 0.454185 O\n0.500000 0.319343 0.375989 O\n0.500000 0.164940 0.625378 O\n0.500000 0.680657 0.875989 O\n0.500000 0.835060 0.125378 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 2.883269513638193,
"density_atomic": 0.08534609161358757,
"volume": 538.9819162225883,
"volume_molar": 7.056141231710771,
"formula_full": "Al16 Si2 O28",
"formula_reduced": "Al8SiO14",
"formula_anonymous": "AB8C14",
"energy": -362.51209412,
"energy_per_atom": -7.880697698260869,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.27609412,
"band_gap": 3.1761000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0053536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.851000Z",
"spacegroup": 26
},
{
"id": "mp-777055",
"created_at": "2022-09-04T14:42:44.882709Z",
"structure_string": "V10 O15 F5\n1.0\n3.193676 -3.397761 0.000000\n3.193676 3.397761 0.000000\n0.000000 0.000000 15.242415\nV O F\n10 15 5\ndirect\n0.999513 0.000487 0.299457 V\n0.007447 0.992553 0.500000 V\n0.999513 0.000487 0.700543 V\n0.983626 0.016374 0.098678 V\n0.983626 0.016374 0.901322 V\n0.460473 0.539527 0.599963 V\n0.537516 0.462484 0.200972 V\n0.513993 0.486007 0.000000 V\n0.537516 0.462484 0.799028 V\n0.460473 0.539527 0.400037 V\n0.803100 0.196900 0.800461 O\n0.806186 0.193814 0.000000 O\n0.803100 0.196900 0.199539 O\n0.307632 0.307739 0.699704 O\n0.305640 0.308831 0.500000 O\n0.307632 0.307739 0.300296 O\n0.301709 0.294422 0.103340 O\n0.301709 0.294422 0.896660 O\n0.692261 0.692368 0.699704 O\n0.691169 0.694360 0.500000 O\n0.692261 0.692368 0.300296 O\n0.705578 0.698291 0.103340 O\n0.705578 0.698291 0.896660 O\n0.197400 0.802600 0.600565 O\n0.197400 0.802600 0.399435 O\n0.799309 0.200691 0.599556 F\n0.799309 0.200691 0.400444 F\n0.199509 0.800491 0.198814 F\n0.199509 0.800491 0.801186 F\n0.200313 0.799687 0.000000 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.238662546678765,
"density_atomic": 0.09068882925606296,
"volume": 330.8014917172874,
"volume_molar": 6.6404438224649285,
"formula_full": "V10 O15 F5",
"formula_reduced": "V2O3F",
"formula_anonymous": "AB2C3",
"energy": -254.11597687000005,
"energy_per_atom": -8.470532562333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.50097687,
"band_gap": 0.0474000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.0099814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.249000Z",
"spacegroup": 38
}
]
}