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=149",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=147",
"results": [
{
"id": "mp-771236",
"created_at": "2022-09-04T14:48:17.822713Z",
"structure_string": "Li5 Fe5 Ni2 O12\n1.0\n4.458595 2.587717 0.000000\n-4.458595 2.587717 0.000000\n0.000000 1.710030 9.691197\nLi Fe Ni O\n5 5 2 12\ndirect\n0.832308 0.659796 0.760104 Li\n0.682033 0.847193 0.238261 Li\n0.340204 0.167692 0.239896 Li\n0.152807 0.317967 0.761739 Li\n0.080450 0.919550 0.000000 Li\n0.916606 0.083394 0.500000 Fe\n0.004956 0.515532 0.236854 Fe\n0.484468 0.995044 0.763146 Fe\n0.579413 0.420587 0.500000 Fe\n0.423789 0.576211 0.000000 Fe\n0.750394 0.249606 0.000000 Ni\n0.248474 0.751526 0.500000 Ni\n0.052019 0.234599 0.124642 O\n0.765401 0.947981 0.875358 O\n0.851481 0.354338 0.621502 O\n0.645662 0.148519 0.378498 O\n0.713655 0.540065 0.123289 O\n0.459935 0.286345 0.876711 O\n0.551551 0.722014 0.615853 O\n0.277986 0.448449 0.384147 O\n0.373147 0.855048 0.126833 O\n0.144952 0.626853 0.873167 O\n0.219423 0.051113 0.618728 O\n0.948887 0.780577 0.381272 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.62839794546338,
"density_atomic": 0.10732206504314726,
"volume": 223.62596163567252,
"volume_molar": 5.611279244001583,
"formula_full": "Li5 Fe5 Ni2 O12",
"formula_reduced": "Li5Fe5(NiO6)2",
"formula_anonymous": "A2B5C5D12",
"energy": -165.94237626999998,
"energy_per_atom": -6.914265677916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.33637627,
"band_gap": 1.6764999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.0010354,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:56.875000Z",
"spacegroup": 5
},
{
"id": "mp-1214363",
"created_at": "2022-09-04T14:48:17.826475Z",
"structure_string": "C32 Cl16 O12\n1.0\n5.942150 0.000000 0.000000\n0.000000 12.881400 0.000000\n0.000000 12.063668 13.895036\nC Cl O\n32 16 12\ndirect\n0.643555 0.802776 0.275387 C\n0.356445 0.197224 0.724613 C\n0.143555 0.197224 0.224613 C\n0.856445 0.802776 0.775387 C\n0.368133 0.696759 0.215225 C\n0.631867 0.303241 0.784775 C\n0.868133 0.303241 0.284775 C\n0.131867 0.696759 0.715225 C\n0.762055 0.838621 0.326967 C\n0.237945 0.161379 0.673033 C\n0.262055 0.161379 0.173033 C\n0.737945 0.838621 0.826967 C\n0.550211 0.784448 0.157087 C\n0.449789 0.215552 0.842913 C\n0.050211 0.215552 0.342913 C\n0.949789 0.784448 0.657087 C\n0.824025 0.339325 0.195035 C\n0.175975 0.660675 0.804965 C\n0.324025 0.660675 0.304965 C\n0.675975 0.339325 0.695035 C\n0.466237 0.714262 0.333554 C\n0.533763 0.285738 0.666446 C\n0.966237 0.285738 0.166446 C\n0.033763 0.714262 0.833554 C\n0.688394 0.840807 0.186386 C\n0.311606 0.159193 0.813614 C\n0.188394 0.159193 0.313614 C\n0.811606 0.840807 0.686386 C\n0.969483 0.307345 0.077000 C\n0.030517 0.692655 0.923000 C\n0.469483 0.692655 0.423000 C\n0.530517 0.307345 0.577000 C\n0.901867 0.951129 0.114832 Cl\n0.098133 0.048871 0.885168 Cl\n0.401867 0.048871 0.385168 Cl\n0.598133 0.951129 0.614832 Cl\n0.604548 0.820766 0.051522 Cl\n0.395452 0.179234 0.948478 Cl\n0.104548 0.179234 0.448478 Cl\n0.895452 0.820766 0.551522 Cl\n0.605345 0.445620 0.124739 Cl\n0.394655 0.554380 0.875261 Cl\n0.105345 0.554380 0.375261 Cl\n0.894655 0.445620 0.624739 Cl\n0.700543 0.365356 0.323951 Cl\n0.299457 0.634644 0.676049 Cl\n0.200543 0.634644 0.176049 Cl\n0.799457 0.365356 0.823951 Cl\n0.852927 0.376741 0.005688 O\n0.147073 0.623259 0.994312 O\n0.352927 0.623259 0.494312 O\n0.647073 0.376741 0.505688 O\n0.649542 0.770748 0.415041 O\n0.350458 0.229252 0.584959 O\n0.149542 0.229252 0.084959 O\n0.850458 0.770748 0.915041 O\n0.926544 0.908470 0.306575 O\n0.073456 0.091530 0.693425 O\n0.426544 0.091530 0.193425 O\n0.573456 0.908470 0.806575 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-O",
"density": 1.7854615857103118,
"density_atomic": 0.056413740571404344,
"volume": 1063.5706725395462,
"volume_molar": 10.67495383040169,
"formula_full": "C32 Cl16 O12",
"formula_reduced": "C8Cl4O3",
"formula_anonymous": "A3B4C8",
"energy": -421.22091555,
"energy_per_atom": -7.0203485924999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -403.15291555,
"band_gap": 2.4919,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:40.632000Z",
"spacegroup": 14
},
{
"id": "mp-1047193",
"created_at": "2022-09-04T14:48:17.832262Z",
"structure_string": "Mg2 Ag1 W1 O6\n1.0\n2.775538 -2.826236 -3.679682\n-0.169218 5.828497 -0.307902\n-0.008542 -0.337973 7.656398\nMg Ag W O\n2 1 1 6\ndirect\n0.009452 0.577435 0.209255 Mg\n0.018599 0.591582 0.711532 Mg\n0.001171 0.007425 0.494098 Ag\n0.006463 0.984409 0.007835 W\n0.672693 0.770911 0.070722 O\n0.300605 0.091218 0.923239 O\n0.335653 0.436776 0.255864 O\n0.374564 0.770647 0.630189 O\n0.533122 0.088866 0.379707 O\n0.753452 0.519192 0.826986 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Mg",
"Ag",
"W",
"O"
],
"chemical_system": "Ag-Mg-O-W",
"density": 6.06252110474629,
"density_atomic": 0.08367667610909583,
"volume": 119.50761508454538,
"volume_molar": 7.196916799310316,
"formula_full": "Mg2 Ag1 W1 O6",
"formula_reduced": "Mg2AgWO6",
"formula_anonymous": "ABC2D6",
"energy": -70.20764868,
"energy_per_atom": -7.0207648680000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.64764868,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999581,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:05.429000Z",
"spacegroup": 1
},
{
"id": "mp-1220472",
"created_at": "2022-09-04T14:48:17.833587Z",
"structure_string": "Nb4 Ga4 Cu4\n1.0\n2.523675 -4.383236 0.000000\n2.523675 4.383236 0.000000\n0.000000 0.000000 7.928292\nNb Ga Cu\n4 4 4\ndirect\n0.333791 0.666209 0.181787 Nb\n0.665550 0.334450 0.314863 Nb\n0.665550 0.334450 0.685137 Nb\n0.333791 0.666209 0.818213 Nb\n0.828852 0.171148 0.000000 Ga\n0.170113 0.341481 0.500000 Ga\n0.658519 0.829887 0.500000 Ga\n0.170938 0.829062 0.500000 Ga\n0.000934 0.999066 0.248784 Cu\n0.000934 0.999066 0.751216 Cu\n0.829961 0.658777 0.000000 Cu\n0.341223 0.170039 0.000000 Cu\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nb",
"Ga",
"Cu"
],
"chemical_system": "Cu-Ga-Nb",
"density": 8.56478578035525,
"density_atomic": 0.06841374012463708,
"volume": 175.40336163668638,
"volume_molar": 8.802531112944244,
"formula_full": "Nb4 Ga4 Cu4",
"formula_reduced": "NbGaCu",
"formula_anonymous": "ABC",
"energy": -71.40044444,
"energy_per_atom": -5.950037036666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.40044444,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.165000Z",
"spacegroup": 38
},
{
"id": "mp-642855",
"created_at": "2022-09-04T14:48:17.835640Z",
"structure_string": "Mg6 Ge2\n1.0\n3.476328 -6.021177 0.000000\n3.476328 6.021177 0.000000\n0.000000 0.000000 4.252652\nMg Ge\n6 2\ndirect\n0.627486 0.712555 0.750000 Mg\n0.287445 0.914930 0.750000 Mg\n0.085070 0.372514 0.750000 Mg\n0.372514 0.287445 0.250000 Mg\n0.712555 0.085070 0.250000 Mg\n0.914930 0.627486 0.250000 Mg\n0.666667 0.333333 0.750000 Ge\n0.333333 0.666667 0.250000 Ge\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mg",
"Ge"
],
"chemical_system": "Ge-Mg",
"density": 2.715277621487484,
"density_atomic": 0.04493637194112591,
"volume": 178.02950381667048,
"volume_molar": 13.401484142711837,
"formula_full": "Mg6 Ge2",
"formula_reduced": "Mg3Ge",
"formula_anonymous": "AB3",
"energy": -19.32625249,
"energy_per_atom": -2.41578156125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.32625249,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027253,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:44.787000Z",
"spacegroup": 176
},
{
"id": "mp-1187209",
"created_at": "2022-09-04T14:48:17.856448Z",
"structure_string": "Ta2 Ti1 W1\n1.0\n0.000000 3.256824 3.256824\n3.256824 0.000000 3.256824\n3.256824 3.256824 0.000000\nTa Ti W\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 W\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Ti",
"W"
],
"chemical_system": "Ta-Ti-W",
"density": 14.266983010646229,
"density_atomic": 0.05789580893480449,
"volume": 69.08962969157808,
"volume_molar": 10.401686876473965,
"formula_full": "Ta2 Ti1 W1",
"formula_reduced": "Ta2TiW",
"formula_anonymous": "ABC2",
"energy": -44.67165373,
"energy_per_atom": -11.1679134325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.67165373,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0510882,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:58.136000Z",
"spacegroup": 225
},
{
"id": "mp-779301",
"created_at": "2022-09-04T14:48:18.112022Z",
"structure_string": "Li12 Mn3 V5 P12 O48\n1.0\n8.694611 0.000000 0.000000\n0.022997 8.708304 0.000000\n0.294345 0.065053 12.326275\nLi Mn V P O\n12 3 5 12 48\ndirect\n0.924705 0.085556 0.695626 Li\n0.919857 0.696809 0.759561 Li\n0.789270 0.779056 0.177785 Li\n0.709237 0.279297 0.324629 Li\n0.580432 0.195949 0.740693 Li\n0.576225 0.582894 0.803584 Li\n0.420960 0.418911 0.198092 Li\n0.418778 0.803879 0.263111 Li\n0.294427 0.716259 0.674485 Li\n0.206290 0.217052 0.825445 Li\n0.085351 0.304154 0.238237 Li\n0.077489 0.920325 0.301004 Li\n0.747748 0.960066 0.391822 Mn\n0.253078 0.964378 0.104354 Mn\n0.247644 0.465991 0.395536 Mn\n0.752568 0.531147 0.608023 V\n0.748205 0.030506 0.891908 V\n0.752033 0.459495 0.110336 V\n0.254149 0.038363 0.609793 V\n0.246280 0.538228 0.889912 V\n0.965382 0.252941 0.493415 P\n0.895233 0.384027 0.852095 P\n0.896507 0.101464 0.149201 P\n0.600915 0.599339 0.350474 P\n0.605435 0.884344 0.646738 P\n0.536040 0.747005 0.007391 P\n0.460403 0.249632 0.994427 P\n0.396257 0.117001 0.355729 P\n0.397044 0.395238 0.652341 P\n0.104102 0.896450 0.847459 P\n0.102983 0.618139 0.143646 P\n0.039439 0.752531 0.506223 P\n0.954240 0.868476 0.432735 O\n0.924708 0.885048 0.850889 O\n0.932530 0.684094 0.596206 O\n0.928639 0.597044 0.167368 O\n0.898415 0.370618 0.574260 O\n0.856568 0.215133 0.819114 O\n0.851615 0.412047 0.971392 O\n0.854063 0.979975 0.239773 O\n0.842953 0.264678 0.186074 O\n0.834388 0.178809 0.431325 O\n0.828849 0.050672 0.043383 O\n0.804384 0.501855 0.781526 O\n0.696155 0.001806 0.716293 O\n0.670989 0.549915 0.456406 O\n0.668008 0.666918 0.068858 O\n0.650217 0.760430 0.309267 O\n0.640571 0.909622 0.525428 O\n0.644092 0.715571 0.680867 O\n0.641755 0.476437 0.261155 O\n0.607679 0.865711 0.929067 O\n0.567255 0.180542 0.904461 O\n0.576514 0.384289 0.649383 O\n0.571493 0.097450 0.333007 O\n0.545550 0.364177 0.067018 O\n0.451137 0.632880 0.935043 O\n0.430287 0.904729 0.668258 O\n0.420099 0.608339 0.353393 O\n0.429905 0.817098 0.097970 O\n0.394165 0.129540 0.075378 O\n0.359763 0.515865 0.743792 O\n0.356507 0.286001 0.321051 O\n0.358346 0.094691 0.477221 O\n0.343133 0.231963 0.689851 O\n0.326306 0.328939 0.934877 O\n0.326465 0.451926 0.549545 O\n0.304160 0.997937 0.290950 O\n0.196486 0.499477 0.209257 O\n0.174477 0.953417 0.950018 O\n0.173025 0.832582 0.566257 O\n0.158911 0.734313 0.809720 O\n0.140224 0.017887 0.755445 O\n0.141004 0.597054 0.022736 O\n0.141402 0.787966 0.177857 O\n0.107805 0.634037 0.426648 O\n0.069896 0.404012 0.830813 O\n0.073329 0.324473 0.403045 O\n0.076532 0.111708 0.148100 O\n0.050547 0.135432 0.564446 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.922341377654972,
"density_atomic": 0.08571846721634264,
"volume": 933.2878036431758,
"volume_molar": 7.025488153913057,
"formula_full": "Li12 Mn3 V5 P12 O48",
"formula_reduced": "Li12Mn3V5(PO4)12",
"formula_anonymous": "A3B5C12D12E48",
"energy": -611.39953605,
"energy_per_atom": -7.642494200625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -564.91953605,
"band_gap": 0.2517000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0008226,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:03.759000Z",
"spacegroup": 1
},
{
"id": "mp-1179393",
"created_at": "2022-09-04T14:48:17.826288Z",
"structure_string": "Tl4 B20 O48\n1.0\n10.108642 0.000000 0.074401\n0.000000 7.513984 0.000000\n1.003198 0.000000 12.402061\nTl B O\n4 20 48\ndirect\n0.264951 0.260199 0.960697 Tl\n0.735049 0.760199 0.539303 Tl\n0.735049 0.739801 0.039303 Tl\n0.264951 0.239801 0.460697 Tl\n0.772424 0.186128 0.847734 B\n0.227576 0.686128 0.652266 B\n0.227576 0.813872 0.152266 B\n0.772424 0.313872 0.347734 B\n0.526915 0.246484 0.855907 B\n0.473085 0.746484 0.644093 B\n0.473085 0.753516 0.144093 B\n0.526915 0.253516 0.355907 B\n0.604495 0.939406 0.879496 B\n0.395505 0.439406 0.620504 B\n0.395505 0.060594 0.120504 B\n0.604495 0.560594 0.379496 B\n0.984221 0.228845 0.926032 B\n0.015779 0.728845 0.573968 B\n0.015779 0.771155 0.073968 B\n0.984221 0.271155 0.426032 B\n0.985701 0.158910 0.736945 B\n0.014299 0.658910 0.763055 B\n0.014299 0.841090 0.263055 B\n0.985701 0.341090 0.236945 B\n0.656023 0.301932 0.843658 O\n0.343977 0.801932 0.656342 O\n0.343977 0.698068 0.156342 O\n0.656023 0.198068 0.343658 O\n0.732453 0.000491 0.871144 O\n0.267547 0.500491 0.628856 O\n0.267547 0.999509 0.128856 O\n0.732453 0.499509 0.371144 O\n0.851199 0.242249 0.936592 O\n0.148801 0.742249 0.563408 O\n0.148801 0.757751 0.063408 O\n0.851199 0.257751 0.436592 O\n0.853008 0.183602 0.741830 O\n0.146992 0.683602 0.758170 O\n0.146992 0.816398 0.258170 O\n0.853008 0.316398 0.241830 O\n0.501358 0.060267 0.867974 O\n0.498642 0.560267 0.632026 O\n0.498642 0.939733 0.132026 O\n0.501358 0.439733 0.367974 O\n0.056885 0.195454 0.826112 O\n0.943115 0.695454 0.673888 O\n0.943115 0.804546 0.173888 O\n0.056885 0.304546 0.326112 O\n0.421984 0.360711 0.857366 O\n0.578016 0.860711 0.642634 O\n0.578016 0.639289 0.142634 O\n0.421984 0.139289 0.357366 O\n0.579686 0.767398 0.913588 O\n0.420314 0.267398 0.586412 O\n0.420314 0.232602 0.086412 O\n0.579686 0.732602 0.413588 O\n0.062427 0.230599 0.013014 O\n0.937573 0.730599 0.486986 O\n0.937573 0.769401 0.986986 O\n0.062427 0.269401 0.513014 O\n0.056011 0.078979 0.647737 O\n0.943989 0.578979 0.852263 O\n0.943989 0.921021 0.352263 O\n0.056011 0.421021 0.147737 O\n0.271148 0.100853 0.687477 O\n0.728852 0.600853 0.812523 O\n0.728852 0.899147 0.312523 O\n0.271148 0.399147 0.187477 O\n0.710705 0.453649 0.593257 O\n0.289295 0.953649 0.906743 O\n0.289295 0.546351 0.406743 O\n0.710705 0.046351 0.093257 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Tl",
"B",
"O"
],
"chemical_system": "B-O-Tl",
"density": 3.177892121391003,
"density_atomic": 0.07647758919645066,
"volume": 941.4522706129122,
"volume_molar": 7.874386239517457,
"formula_full": "Tl4 B20 O48",
"formula_reduced": "TlB5O12",
"formula_anonymous": "AB5C12",
"energy": -505.20083441,
"energy_per_atom": -7.016678255694445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.22483441,
"band_gap": 0.4269,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0060904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.854000Z",
"spacegroup": 14
},
{
"id": "mp-1233483",
"created_at": "2022-09-04T14:48:17.832472Z",
"structure_string": "Mg1 Ga4 P6 H6 O18\n1.0\n8.493994 -0.235420 0.000000\n-4.447272 7.640363 0.000000\n0.000000 0.000000 7.081763\nMg Ga P H O\n1 4 6 6 18\ndirect\n0.327944 0.382155 0.750000 Mg\n0.342179 0.696577 0.570596 Ga\n0.670918 0.338290 0.047227 Ga\n0.670918 0.338290 0.452773 Ga\n0.342179 0.696577 0.929404 Ga\n0.859778 0.191949 0.750000 P\n0.621345 0.979482 0.250000 P\n0.352605 0.404414 0.250000 P\n0.752359 0.639986 0.750000 P\n0.359647 0.089269 0.750000 P\n0.041302 0.658070 0.250000 P\n0.886388 0.822795 0.750000 H\n0.969558 0.769025 0.250000 H\n0.814281 0.061168 0.250000 H\n0.165861 0.006665 0.750000 H\n0.753107 0.005962 0.750000 H\n0.212275 0.223346 0.250000 H\n0.061526 0.243687 0.750000 O\n0.580018 0.134769 0.250000 O\n0.542052 0.412477 0.250000 O\n0.560894 0.616470 0.750000 O\n0.154173 0.701062 0.068258 O\n0.423528 0.219837 0.577679 O\n0.785030 0.565701 0.568884 O\n0.327599 0.481252 0.064347 O\n0.553661 0.868950 0.068847 O\n0.809119 0.254009 0.569722 O\n0.809119 0.254009 0.930278 O\n0.553661 0.868950 0.431153 O\n0.327599 0.481252 0.435653 O\n0.785030 0.565701 0.931116 O\n0.423528 0.219837 0.922321 O\n0.154173 0.701062 0.431742 O\n0.873354 0.459879 0.250000 O\n0.416622 0.955409 0.750000 O\n",
"nsites": 35,
"nelements": 5,
"elements": [
"Mg",
"Ga",
"P",
"H",
"O"
],
"chemical_system": "Ga-H-Mg-O-P",
"density": 2.875738875639055,
"density_atomic": 0.07740415128773605,
"volume": 452.17213053462444,
"volume_molar": 7.78012633665315,
"formula_full": "Mg1 Ga4 P6 H6 O18",
"formula_reduced": "MgGa4P6(HO3)6",
"formula_anonymous": "AB4C6D6E18",
"energy": -226.86909198,
"energy_per_atom": -6.4819740565714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.42909198,
"band_gap": 3.8746,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0710799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:58.281000Z",
"spacegroup": 6
},
{
"id": "mp-1043031",
"created_at": "2022-09-04T14:48:17.835860Z",
"structure_string": "Mg4 Ti4 Ni4 P8 O36\n1.0\n6.308166 0.000000 0.000000\n0.000000 7.333078 0.000000\n0.000000 0.000000 14.225793\nMg Ti Ni P O\n4 4 4 8 36\ndirect\n0.750000 0.888829 0.777946 Mg\n0.750000 0.611171 0.277946 Mg\n0.250000 0.111171 0.222054 Mg\n0.250000 0.388829 0.722054 Mg\n0.750000 0.347287 0.883747 Ti\n0.250000 0.652713 0.116253 Ti\n0.250000 0.847287 0.616253 Ti\n0.750000 0.152713 0.383747 Ti\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.250000 0.355390 0.930250 P\n0.750000 0.644610 0.069750 P\n0.750000 0.855390 0.569750 P\n0.250000 0.144610 0.430250 P\n0.750000 0.390732 0.695723 P\n0.250000 0.609268 0.304277 P\n0.250000 0.890732 0.804277 P\n0.750000 0.109268 0.195723 P\n0.038519 0.609448 0.360689 O\n0.538519 0.390552 0.639311 O\n0.961481 0.109448 0.139311 O\n0.461481 0.890552 0.860689 O\n0.961481 0.390552 0.639311 O\n0.461481 0.609448 0.360689 O\n0.038519 0.890552 0.860689 O\n0.538519 0.109448 0.139311 O\n0.250000 0.332506 0.476485 O\n0.750000 0.667494 0.523515 O\n0.750000 0.832506 0.023515 O\n0.250000 0.167494 0.976485 O\n0.750000 0.142850 0.946169 O\n0.250000 0.857150 0.053831 O\n0.250000 0.642850 0.553831 O\n0.750000 0.357150 0.446169 O\n0.750000 0.212644 0.759330 O\n0.250000 0.787356 0.240670 O\n0.250000 0.712644 0.740670 O\n0.750000 0.287356 0.259330 O\n0.438466 0.122062 0.360954 O\n0.938466 0.877938 0.639046 O\n0.561534 0.622062 0.139046 O\n0.061534 0.377938 0.860954 O\n0.561534 0.877938 0.639046 O\n0.061534 0.122062 0.360954 O\n0.438466 0.377938 0.860954 O\n0.938466 0.622062 0.139046 O\n0.750000 0.949951 0.268696 O\n0.250000 0.050049 0.731304 O\n0.250000 0.449952 0.231304 O\n0.750000 0.550049 0.768696 O\n0.750000 0.999860 0.492804 O\n0.250000 0.000140 0.507196 O\n0.250000 0.499860 0.007196 O\n0.750000 0.500140 0.992804 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Mg",
"Ti",
"Ni",
"P",
"O"
],
"chemical_system": "Mg-Ni-O-P-Ti",
"density": 3.3995776919056464,
"density_atomic": 0.08509854295654427,
"volume": 658.060620715874,
"volume_molar": 7.076667297435653,
"formula_full": "Mg4 Ti4 Ni4 P8 O36",
"formula_reduced": "MgTiNiP2O9",
"formula_anonymous": "ABCD2E9",
"energy": -437.82959789,
"energy_per_atom": -7.818385676607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.93359789,
"band_gap": 2.9911,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0004127,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:00.453000Z",
"spacegroup": 62
},
{
"id": "mp-772293",
"created_at": "2022-09-04T14:48:17.843762Z",
"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.530973 0.000000 0.000000\n-0.077372 8.580081 0.000000\n-0.007004 -0.706981 10.090432\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.498737 0.742362 0.877618 Na\n0.501263 0.257638 0.122382 Na\n0.242043 0.913595 0.622717 Li\n0.223160 0.909081 0.128536 Li\n0.021666 0.725472 0.372098 Li\n0.477888 0.726549 0.372883 Li\n0.020366 0.722400 0.871411 Li\n0.522112 0.273451 0.627117 Li\n0.978334 0.274528 0.627902 Li\n0.979634 0.277600 0.128589 Li\n0.757957 0.086405 0.377283 Li\n0.776840 0.090919 0.871464 Li\n0.758040 0.661948 0.640181 Fe\n0.750478 0.659067 0.146078 Fe\n0.241960 0.338052 0.359819 Fe\n0.249522 0.340933 0.853922 Fe\n0.252706 0.589530 0.602162 P\n0.239728 0.588739 0.109440 P\n0.747294 0.410470 0.397838 P\n0.760272 0.411261 0.890560 P\n0.751333 0.964593 0.606543 C\n0.763878 0.959185 0.106403 C\n0.248667 0.035407 0.393457 C\n0.236122 0.040815 0.893597 C\n0.254742 0.889279 0.419212 O\n0.219486 0.897661 0.926419 O\n0.749566 0.922664 0.727881 O\n0.751923 0.924559 0.228826 O\n0.760338 0.857488 0.508667 O\n0.758987 0.846570 0.012540 O\n0.071595 0.693416 0.655969 O\n0.445876 0.687937 0.644612 O\n0.063748 0.697783 0.163649 O\n0.437249 0.681919 0.154220 O\n0.242463 0.570882 0.447532 O\n0.748364 0.574262 0.342600 O\n0.228169 0.568734 0.955173 O\n0.771936 0.573170 0.833922 O\n0.251636 0.425738 0.657400 O\n0.757537 0.429118 0.552468 O\n0.228064 0.426830 0.166078 O\n0.771831 0.431266 0.044827 O\n0.554124 0.312063 0.355388 O\n0.928405 0.306584 0.344031 O\n0.562751 0.318081 0.845780 O\n0.936252 0.302217 0.836351 O\n0.239662 0.142512 0.491333 O\n0.241013 0.153430 0.987460 O\n0.250434 0.077336 0.272119 O\n0.248077 0.075441 0.771174 O\n0.745258 0.110721 0.580788 O\n0.780514 0.102339 0.073581 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.815454572309751,
"density_atomic": 0.09196536682765484,
"volume": 565.4302461213379,
"volume_molar": 6.548270254046425,
"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
"formula_reduced": "NaLi5Fe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.62953672,
"energy_per_atom": -7.185183398461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.36953672,
"band_gap": 4.0042,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9998421,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:52.640000Z",
"spacegroup": 2
},
{
"id": "mp-1245630",
"created_at": "2022-09-04T14:48:17.846655Z",
"structure_string": "Cd4 Pb8 N8\n1.0\n10.772159 0.000000 0.000000\n0.000000 3.666788 0.000000\n0.000000 0.000000 12.730221\nCd Pb N\n4 8 8\ndirect\n0.794463 0.250000 0.139808 Cd\n0.294463 0.250000 0.360192 Cd\n0.205537 0.750000 0.860192 Cd\n0.705537 0.750000 0.639808 Cd\n0.595844 0.250000 0.881771 Pb\n0.095844 0.250000 0.618229 Pb\n0.404156 0.750000 0.118229 Pb\n0.904156 0.750000 0.381771 Pb\n0.123514 0.250000 0.102979 Pb\n0.623514 0.250000 0.397021 Pb\n0.876486 0.750000 0.897021 Pb\n0.376486 0.750000 0.602979 Pb\n0.806893 0.250000 0.301703 N\n0.306893 0.250000 0.198297 N\n0.193107 0.750000 0.698297 N\n0.693107 0.750000 0.801703 N\n0.781580 0.250000 0.977757 N\n0.281580 0.250000 0.522243 N\n0.218420 0.750000 0.022243 N\n0.718420 0.750000 0.477757 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cd",
"Pb",
"N"
],
"chemical_system": "Cd-N-Pb",
"density": 7.328922703082709,
"density_atomic": 0.039774570253557844,
"volume": 502.8338426412287,
"volume_molar": 15.140680896385847,
"formula_full": "Cd4 Pb8 N8",
"formula_reduced": "Cd(PbN)2",
"formula_anonymous": "AB2C2",
"energy": -93.04523855,
"energy_per_atom": -4.6522619275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.15723855000002,
"band_gap": 0.8549000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015668,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.058000Z",
"spacegroup": 62
}
]
}