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=formation_energy_per_atom&page=10256",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=10254",
"results": [
{
"id": "mp-38194",
"created_at": "2022-09-04T14:43:15.089412Z",
"structure_string": "Y1 O1 F1\n1.0\n0.000000 2.720311 2.720311\n2.720311 0.000000 2.720311\n2.720311 2.720311 0.000000\nY O F\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 O\n0.750000 0.750000 0.750000 F\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Y",
"O",
"F"
],
"chemical_system": "F-O-Y",
"density": 5.110313462328682,
"density_atomic": 0.07451360685586664,
"volume": 40.26110299294689,
"volume_molar": 8.081934312546114,
"formula_full": "Y1 O1 F1",
"formula_reduced": "YOF",
"formula_anonymous": "ABC",
"energy": -25.8455394,
"energy_per_atom": -8.6151798,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.6965394,
"band_gap": 5.6328,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.038000Z",
"spacegroup": 216
},
{
"id": "mp-1194145",
"created_at": "2022-09-04T14:43:15.090193Z",
"structure_string": "Zr6 Ga16 Pd7\n1.0\n0.000000 6.268236 6.268236\n6.268236 0.000000 6.268236\n6.268236 6.268236 0.000000\nZr Ga Pd\n6 16 7\ndirect\n0.691710 0.691710 0.308290 Zr\n0.308290 0.691710 0.308290 Zr\n0.691710 0.308290 0.308290 Zr\n0.308290 0.308290 0.691710 Zr\n0.691710 0.308290 0.691710 Zr\n0.308290 0.691710 0.691710 Zr\n0.878544 0.878544 0.364369 Ga\n0.878544 0.364369 0.878544 Ga\n0.364369 0.878544 0.878544 Ga\n0.878544 0.878544 0.878544 Ga\n0.121456 0.121456 0.635631 Ga\n0.121456 0.635631 0.121456 Ga\n0.635631 0.121456 0.121456 Ga\n0.121456 0.121456 0.121456 Ga\n0.660203 0.660203 0.019391 Ga\n0.660203 0.019391 0.660203 Ga\n0.019391 0.660203 0.660203 Ga\n0.660203 0.660203 0.660203 Ga\n0.339797 0.339797 0.980609 Ga\n0.339797 0.980609 0.339797 Ga\n0.980609 0.339797 0.339797 Ga\n0.339797 0.339797 0.339797 Ga\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Zr",
"Ga",
"Pd"
],
"chemical_system": "Ga-Pd-Zr",
"density": 8.117323849835326,
"density_atomic": 0.05887514424549728,
"volume": 492.5677953174254,
"volume_molar": 10.228664128428983,
"formula_full": "Zr6 Ga16 Pd7",
"formula_reduced": "Zr6Ga16Pd7",
"formula_anonymous": "A6B7C16",
"energy": -153.38826816,
"energy_per_atom": -5.289250626206896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.38826816,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0269384,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.117000Z",
"spacegroup": 225
},
{
"id": "mp-1219473",
"created_at": "2022-09-04T14:43:15.091783Z",
"structure_string": "Sb4 Te3 Se3\n1.0\n2.104949 10.159741 0.000000\n-2.104949 10.159741 0.000000\n0.000000 0.852016 7.235576\nSb Te Se\n4 3 3\ndirect\n0.909012 0.909012 0.700768 Sb\n0.407667 0.407667 0.192230 Sb\n0.588732 0.588732 0.803198 Sb\n0.089683 0.089683 0.303914 Sb\n0.820860 0.820860 0.390211 Te\n0.177055 0.177055 0.609799 Te\n0.676303 0.676303 0.106480 Te\n0.496734 0.496734 0.502005 Se\n0.999531 0.999531 0.000158 Se\n0.334424 0.334424 0.891237 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sb",
"Te",
"Se"
],
"chemical_system": "Sb-Se-Te",
"density": 5.938264473127009,
"density_atomic": 0.032312657708938444,
"volume": 309.4762458129145,
"volume_molar": 18.63709514161732,
"formula_full": "Sb4 Te3 Se3",
"formula_reduced": "Sb4(TeSe)3",
"formula_anonymous": "A3B3C4",
"energy": -41.08063191,
"energy_per_atom": -4.108063191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.39863191,
"band_gap": 0.2496,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004885,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.069000Z",
"spacegroup": 8
},
{
"id": "mp-1094151",
"created_at": "2022-09-04T14:43:15.102573Z",
"structure_string": "Ce12 Se24\n1.0\n8.453277 -14.641505 0.000000\n8.453277 14.641505 0.000000\n0.000000 0.000000 17.308944\nCe Se\n12 24\ndirect\n0.430394 0.569606 0.104447 Ce\n0.430394 0.860788 0.104447 Ce\n0.139212 0.569606 0.104447 Ce\n0.569606 0.430394 0.895553 Ce\n0.569606 0.139212 0.895553 Ce\n0.860788 0.430394 0.895553 Ce\n0.569606 0.430394 0.604447 Ce\n0.569606 0.139212 0.604447 Ce\n0.860788 0.430394 0.604447 Ce\n0.430394 0.569606 0.395553 Ce\n0.430394 0.860788 0.395553 Ce\n0.139212 0.569606 0.395553 Ce\n0.000000 0.500000 0.000000 Se\n0.500000 0.500000 0.000000 Se\n0.500000 0.000000 0.000000 Se\n0.000000 0.500000 0.500000 Se\n0.500000 0.500000 0.500000 Se\n0.500000 0.000000 0.500000 Se\n0.505174 0.752587 0.085005 Se\n0.247413 0.752587 0.085005 Se\n0.247413 0.494826 0.085005 Se\n0.494826 0.247413 0.914995 Se\n0.752587 0.247413 0.914995 Se\n0.752587 0.505174 0.914995 Se\n0.494826 0.247413 0.585005 Se\n0.752587 0.247413 0.585005 Se\n0.752587 0.505174 0.585005 Se\n0.505174 0.752587 0.414995 Se\n0.247413 0.752587 0.414995 Se\n0.247413 0.494826 0.414995 Se\n0.930801 0.465401 0.750000 Se\n0.534599 0.465401 0.750000 Se\n0.534599 0.069199 0.750000 Se\n0.069199 0.534599 0.250000 Se\n0.465401 0.534599 0.250000 Se\n0.465401 0.930801 0.250000 Se\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 1.3860780323909565,
"density_atomic": 0.008402163179904554,
"volume": 4284.610906641419,
"volume_molar": 71.67369439340513,
"formula_full": "Ce12 Se24",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -205.57627242,
"energy_per_atom": -5.710452011666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.24827242,
"band_gap": 1.0164999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0124734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.507000Z",
"spacegroup": 194
},
{
"id": "mp-11958",
"created_at": "2022-09-04T14:43:15.175951Z",
"structure_string": "Ca2 Sn4 Pd2\n1.0\n2.229875 -5.638120 0.000000\n2.229875 5.638120 0.000000\n0.000000 0.000000 7.582147\nCa Sn Pd\n2 4 2\ndirect\n0.930560 0.069440 0.750000 Ca\n0.069440 0.930560 0.250000 Ca\n0.641662 0.358338 0.955263 Sn\n0.358338 0.641662 0.044737 Sn\n0.358338 0.641662 0.455263 Sn\n0.641662 0.358338 0.544737 Sn\n0.204499 0.795501 0.750000 Pd\n0.795501 0.204499 0.250000 Pd\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"Pd"
],
"chemical_system": "Ca-Pd-Sn",
"density": 6.6877578270541616,
"density_atomic": 0.04196168871189154,
"volume": 190.65009644697346,
"volume_molar": 14.351521458890627,
"formula_full": "Ca2 Sn4 Pd2",
"formula_reduced": "CaSn2Pd",
"formula_anonymous": "ABC2",
"energy": -35.73975616,
"energy_per_atom": -4.46746952,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.73975616,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.89e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.813000Z",
"spacegroup": 63
},
{
"id": "mp-1176151",
"created_at": "2022-09-04T14:43:15.189025Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.812409 0.000000 0.000000\n-2.883573 -5.175742 0.000000\n-2.902789 1.142902 -9.543977\nLi Mn Co O\n9 2 5 16\ndirect\n0.495326 0.500462 0.996142 Li\n0.510688 0.255604 0.256413 Li\n0.501178 0.998819 0.503554 Li\n0.488290 0.986606 0.991175 Li\n0.529881 0.780518 0.267044 Li\n0.515660 0.518785 0.510131 Li\n0.470721 0.218238 0.732291 Li\n0.486584 0.738556 0.743279 Li\n0.000868 0.999605 0.501265 Li\n0.003083 0.004681 0.999634 Mn\n0.007998 0.757620 0.252586 Mn\n0.998357 0.497507 0.501867 Co\n0.989008 0.238814 0.740268 Co\n0.001216 0.503347 0.000062 Co\n0.004556 0.250986 0.253588 Co\n0.994712 0.749142 0.747301 Co\n0.242831 0.134496 0.885572 O\n0.233714 0.881989 0.124068 O\n0.246769 0.643514 0.371444 O\n0.208755 0.608853 0.871356 O\n0.204480 0.342967 0.114552 O\n0.212920 0.097155 0.354998 O\n0.216485 0.843802 0.629761 O\n0.232481 0.375086 0.627560 O\n0.766503 0.864188 0.120776 O\n0.771090 0.622010 0.368000 O\n0.743278 0.359760 0.623223 O\n0.802692 0.412868 0.135287 O\n0.782858 0.150447 0.368819 O\n0.772039 0.876579 0.638575 O\n0.797418 0.663571 0.888111 O\n0.767560 0.123426 0.881299 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.181480777145525,
"density_atomic": 0.11145301160420404,
"volume": 287.1165125051942,
"volume_molar": 5.403300165083062,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.66941318,
"energy_per_atom": -6.520919161875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.15141318,
"band_gap": 0.2684999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0013095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.091000Z",
"spacegroup": 1
},
{
"id": "mp-1204662",
"created_at": "2022-09-04T14:43:15.324427Z",
"structure_string": "Sr18 W6 O36\n1.0\n10.242907 0.000000 0.000000\n5.052417 8.943075 0.000000\n3.305091 0.067394 9.769861\nSr W O\n18 6 36\ndirect\n0.472834 0.644816 0.765102 Sr\n0.594554 0.373505 0.259209 Sr\n0.054979 0.354541 0.718880 Sr\n0.888775 0.659927 0.216884 Sr\n0.746692 0.949738 0.778509 Sr\n0.172495 0.051917 0.303529 Sr\n0.068279 0.659834 0.868630 Sr\n0.970539 0.317966 0.084934 Sr\n0.702215 0.301729 0.881374 Sr\n0.264917 0.693256 0.134928 Sr\n0.197780 0.363355 0.353639 Sr\n0.787501 0.686356 0.573916 Sr\n0.341179 0.018277 0.908606 Sr\n0.581739 0.025861 0.155275 Sr\n0.458992 0.319673 0.637757 Sr\n0.504436 0.711887 0.379694 Sr\n0.153729 0.972918 0.654462 Sr\n0.857486 0.985254 0.366973 Sr\n0.002821 0.997818 0.997365 W\n0.659717 0.673758 0.008433 W\n0.329402 0.335042 0.002786 W\n0.158309 0.667963 0.508470 W\n0.822642 0.335203 0.512857 W\n0.498944 0.010421 0.501391 W\n0.934859 0.966382 0.856785 O\n0.114005 0.016412 0.109554 O\n0.377334 0.030643 0.382400 O\n0.660293 0.972617 0.583629 O\n0.801673 0.162921 0.088212 O\n0.217405 0.838742 0.899227 O\n0.539517 0.171036 0.397749 O\n0.476140 0.833211 0.588309 O\n0.333236 0.128794 0.648750 O\n0.681913 0.859408 0.360116 O\n0.044252 0.153195 0.875409 O\n0.963447 0.858387 0.125741 O\n0.758153 0.201151 0.639481 O\n0.100529 0.879978 0.463985 O\n0.506961 0.139612 0.928111 O\n0.466621 0.829049 0.128190 O\n0.227079 0.231782 0.140754 O\n0.603643 0.780489 0.842804 O\n0.876065 0.227169 0.346942 O\n0.261212 0.677017 0.634236 O\n0.210853 0.338638 0.885454 O\n0.766817 0.789918 0.010794 O\n0.770463 0.452638 0.677160 O\n0.040166 0.675299 0.386202 O\n0.610080 0.457216 0.497438 O\n0.345063 0.605667 0.349461 O\n0.892259 0.478939 0.404029 O\n0.220629 0.454859 0.547738 O\n0.161883 0.528362 0.080898 O\n0.864170 0.519486 0.914032 O\n0.425040 0.432710 0.856448 O\n0.712641 0.560727 0.179486 O\n0.970497 0.712349 0.663053 O\n0.554918 0.558496 0.003684 O\n0.438531 0.324644 0.131453 O\n0.042395 0.217642 0.523380 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Sr",
"W",
"O"
],
"chemical_system": "O-Sr-W",
"density": 6.041695054868983,
"density_atomic": 0.06704289555263396,
"volume": 894.9494126919873,
"volume_molar": 8.982518893850795,
"formula_full": "Sr18 W6 O36",
"formula_reduced": "Sr3WO6",
"formula_anonymous": "AB3C6",
"energy": -465.18408144,
"energy_per_atom": -7.753068024,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.82408144,
"band_gap": 3.4588,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016079,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.765000Z",
"spacegroup": 1
},
{
"id": "mp-1359598",
"created_at": "2022-09-04T14:43:18.817681Z",
"structure_string": "V4 P6 O24\n1.0\n6.234945 0.000000 0.000000\n-1.775693 7.954015 0.000000\n-2.384712 -3.744451 8.317743\nV P O\n4 6 24\ndirect\n0.361487 0.455978 0.115084 V\n0.944405 0.285964 0.480588 V\n0.638513 0.544022 0.884916 V\n0.055595 0.714036 0.519412 V\n0.780221 0.832208 0.246270 P\n0.219779 0.167792 0.753730 P\n0.615020 0.777078 0.648383 P\n0.384980 0.222922 0.351617 P\n0.867029 0.371515 0.155297 P\n0.132971 0.628485 0.844703 P\n0.710029 0.975089 0.753266 O\n0.289971 0.024911 0.246734 O\n0.175123 0.827697 0.914568 O\n0.824877 0.172303 0.085432 O\n0.198417 0.966991 0.685600 O\n0.801583 0.033009 0.314400 O\n0.356081 0.709849 0.526945 O\n0.643919 0.290151 0.473055 O\n0.082026 0.549024 0.656151 O\n0.917974 0.450976 0.343849 O\n0.761269 0.699956 0.546898 O\n0.238731 0.300044 0.453102 O\n0.980288 0.794543 0.350316 O\n0.672364 0.444296 0.076676 O\n0.327636 0.555704 0.923324 O\n0.540110 0.707358 0.238372 O\n0.459890 0.292642 0.761628 O\n0.096652 0.489786 0.139662 O\n0.019712 0.205457 0.649684 O\n0.413243 0.354795 0.254347 O\n0.586757 0.645205 0.745653 O\n0.221657 0.232942 0.931151 O\n0.778343 0.767058 0.068849 O\n0.903348 0.510214 0.860338 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"V",
"P",
"O"
],
"chemical_system": "O-P-V",
"density": 3.114137302758513,
"density_atomic": 0.08242413290161392,
"volume": 412.5005481171917,
"volume_molar": 7.306283424526122,
"formula_full": "V4 P6 O24",
"formula_reduced": "V2(PO4)3",
"formula_anonymous": "A2B3C12",
"energy": -270.61912696,
"energy_per_atom": -7.959386087058824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.33112696,
"band_gap": 0.9898,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0004664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.938000Z",
"spacegroup": 2
},
{
"id": "mp-1206866",
"created_at": "2022-09-04T14:43:18.859153Z",
"structure_string": "Mn1 Ga2 Ni1\n1.0\n0.000000 2.990396 2.990396\n2.990396 0.000000 2.990396\n2.990396 2.990396 0.000000\nMn Ga Ni\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 Ga\n0.750000 0.750000 0.750000 Ga\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Ga",
"Ni"
],
"chemical_system": "Ga-Mn-Ni",
"density": 7.857536982278172,
"density_atomic": 0.07479006080614932,
"volume": 53.48304249100324,
"volume_molar": 8.052060253847065,
"formula_full": "Mn1 Ga2 Ni1",
"formula_reduced": "MnGa2Ni",
"formula_anonymous": "ABC2",
"energy": -21.66115432,
"energy_per_atom": -5.41528858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.66115432,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0652448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.908000Z",
"spacegroup": 225
},
{
"id": "mp-1341074",
"created_at": "2022-09-04T14:43:19.007831Z",
"structure_string": "Sr2 V2 Zn2 P4 O16\n1.0\n5.533219 0.000000 0.000000\n-0.998409 6.972116 0.000000\n-1.911337 -3.710661 8.558719\nSr V Zn P O\n2 2 2 4 16\ndirect\n0.198910 0.751480 0.046578 Sr\n0.801090 0.248520 0.953422 Sr\n0.078161 0.289228 0.561479 V\n0.921839 0.710772 0.438521 V\n0.347191 0.731694 0.646785 Zn\n0.652809 0.268306 0.353215 Zn\n0.158548 0.190897 0.231605 P\n0.841452 0.809103 0.768395 P\n0.538858 0.721150 0.300617 P\n0.461142 0.278850 0.699383 P\n0.909920 0.657278 0.897553 O\n0.449993 0.261891 0.213757 O\n0.896149 0.028865 0.770282 O\n0.259173 0.417977 0.700271 O\n0.550007 0.738109 0.786243 O\n0.424332 0.175853 0.578001 O\n0.575668 0.824147 0.421999 O\n0.398754 0.129022 0.864344 O\n0.103851 0.971135 0.229718 O\n0.601246 0.870978 0.135656 O\n0.090080 0.342722 0.102447 O\n0.971564 0.192477 0.390466 O\n0.028436 0.807523 0.609534 O\n0.255880 0.585370 0.365335 O\n0.740827 0.582023 0.299729 O\n0.744120 0.414630 0.634665 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"V",
"Zn",
"P",
"O"
],
"chemical_system": "O-P-Sr-V-Zn",
"density": 3.962127275291217,
"density_atomic": 0.0787448420868705,
"volume": 330.1803560837301,
"volume_molar": 7.647663771242866,
"formula_full": "Sr2 V2 Zn2 P4 O16",
"formula_reduced": "SrVZn(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -108.33911909999998,
"energy_per_atom": -4.1668891961538455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.9471191,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1172416,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.868000Z",
"spacegroup": 2
},
{
"id": "mp-626094",
"created_at": "2022-09-04T14:43:15.098643Z",
"structure_string": "Al8 H24 O24\n1.0\n5.005499 0.000000 0.000000\n0.363878 8.845416 0.000000\n0.061938 0.346975 9.590827\nAl H O\n8 24 24\ndirect\n0.997205 0.324423 0.502437 Al\n0.501561 0.838605 0.005530 Al\n0.981202 0.668405 0.505670 Al\n0.516165 0.175093 0.010603 Al\n0.509297 0.162855 0.498759 Al\n0.021519 0.665680 0.001926 Al\n0.478314 0.833960 0.502369 Al\n0.984698 0.332581 0.006917 Al\n0.692146 0.315133 0.285890 H\n0.891047 0.923544 0.885907 H\n0.291023 0.686556 0.704339 H\n0.200535 0.194365 0.207242 H\n0.010046 0.901504 0.389288 H\n0.429783 0.406027 0.887081 H\n0.928749 0.073749 0.616587 H\n0.640743 0.572827 0.119218 H\n0.618321 0.001153 0.291537 H\n0.901999 0.504881 0.794905 H\n0.373502 0.999090 0.705966 H\n0.348073 0.446671 0.111614 H\n0.358009 0.504918 0.395712 H\n0.137083 0.501221 0.273313 H\n0.186112 0.041969 0.898739 H\n0.664702 0.489535 0.600261 H\n0.846487 0.988541 0.113509 H\n0.090058 0.100115 0.381096 H\n0.474958 0.608957 0.882664 H\n0.790766 0.803314 0.714011 H\n0.685704 0.695120 0.293542 H\n0.814755 0.191471 0.795990 H\n0.315144 0.310129 0.703506 H\n0.186898 0.810200 0.211359 H\n0.689522 0.316373 0.392359 O\n0.821832 0.821814 0.892253 O\n0.300058 0.674934 0.602362 O\n0.185800 0.179249 0.106216 O\n0.156251 0.823288 0.388863 O\n0.314989 0.319600 0.886011 O\n0.822676 0.169916 0.610970 O\n0.705566 0.676062 0.112156 O\n0.642678 0.996162 0.394488 O\n0.864375 0.511091 0.896011 O\n0.349365 0.000504 0.603337 O\n0.159181 0.489682 0.115544 O\n0.161596 0.504489 0.382198 O\n0.375185 0.010650 0.895429 O\n0.860848 0.488910 0.602906 O\n0.650905 0.993569 0.113728 O\n0.194364 0.191024 0.385492 O\n0.335311 0.690209 0.890904 O\n0.789730 0.805332 0.610734 O\n0.669419 0.328128 0.106796 O\n0.668488 0.683723 0.396366 O\n0.837576 0.178314 0.898097 O\n0.321275 0.314781 0.599511 O\n0.187231 0.812294 0.107089 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.440235842288034,
"density_atomic": 0.13187617076811023,
"volume": 424.6407798606001,
"volume_molar": 4.566511694208406,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -343.19191064,
"energy_per_atom": -6.1284269757142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.70391064,
"band_gap": 4.3399,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.686000Z",
"spacegroup": 1
},
{
"id": "mp-694976",
"created_at": "2022-09-04T14:43:15.106471Z",
"structure_string": "Sr3 La7 Ti2 Mn8 O30\n1.0\n5.566070 0.000000 0.000000\n2.725948 9.291524 0.000000\n2.645399 2.506529 11.923887\nSr La Ti Mn O\n3 7 2 8 30\ndirect\n0.200250 0.149766 0.448953 Sr\n0.398216 0.549695 0.651041 Sr\n0.600230 0.949907 0.851573 Sr\n0.801897 0.349082 0.048401 La\n0.400435 0.050446 0.149534 La\n0.000822 0.750350 0.250406 La\n0.002400 0.252474 0.751549 La\n0.600100 0.450414 0.349552 La\n0.201588 0.649218 0.949940 La\n0.799647 0.846922 0.547734 La\n0.601574 0.201628 0.599679 Ti\n0.199514 0.898482 0.700565 Ti\n0.001159 0.998681 0.000269 Mn\n0.199092 0.399831 0.200689 Mn\n0.801386 0.600229 0.799316 Mn\n0.799294 0.099597 0.300194 Mn\n0.399885 0.800960 0.399860 Mn\n0.401131 0.300330 0.899468 Mn\n0.002361 0.498712 0.499563 Mn\n0.599036 0.700207 0.099669 Mn\n0.451819 0.024692 0.637155 O\n0.047743 0.225135 0.232593 O\n0.927636 0.059899 0.630990 O\n0.909866 0.015392 0.161571 O\n0.683378 0.189300 0.440271 O\n0.651196 0.424968 0.842210 O\n0.536587 0.263432 0.224619 O\n0.665881 0.140676 0.978288 O\n0.511848 0.219979 0.758189 O\n0.290749 0.387063 0.036422 O\n0.244254 0.626706 0.434685 O\n0.127708 0.457027 0.833281 O\n0.268068 0.330925 0.577189 O\n0.150420 0.172709 0.963965 O\n0.106660 0.423592 0.359653 O\n0.886622 0.587140 0.637663 O\n0.856691 0.822870 0.040833 O\n0.733397 0.662879 0.426468 O\n0.861718 0.535774 0.174331 O\n0.757074 0.366240 0.560543 O\n0.712141 0.613805 0.961103 O\n0.488666 0.785114 0.239642 O\n0.327272 0.860258 0.032991 O\n0.453494 0.743210 0.774994 O\n0.350905 0.573112 0.161653 O\n0.307074 0.824042 0.560959 O\n0.092237 0.990205 0.832661 O\n0.059263 0.933295 0.371679 O\n0.964401 0.773600 0.758289 O\n0.565215 0.970030 0.357155 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Sr",
"La",
"Ti",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr-Ti",
"density": 6.059809160533456,
"density_atomic": 0.08108052196439341,
"volume": 616.6709190890205,
"volume_molar": 7.427358154705305,
"formula_full": "Sr3 La7 Ti2 Mn8 O30",
"formula_reduced": "Sr3La7Ti2Mn8O30",
"formula_anonymous": "A2B3C7D8E30",
"energy": -430.08497487,
"energy_per_atom": -8.6016994974,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.13097487,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.0030273,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.244000Z",
"spacegroup": 1
}
]
}