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=12168",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12166",
"results": [
{
"id": "mp-1643372",
"created_at": "2022-09-04T14:47:09.609658Z",
"structure_string": "Li2 Co6 O4 F12\n1.0\n0.000567 4.602744 -0.000265\n-0.662793 -0.000282 5.495651\n10.225705 0.001301 -0.059118\nLi Co O F\n2 6 4 12\ndirect\n0.999127 0.999036 0.999807 Li\n0.500536 0.998932 0.499475 Li\n0.008699 0.496909 0.495262 Co\n0.529603 0.734467 0.744299 Co\n0.025411 0.268508 0.754689 Co\n0.491359 0.496868 0.995352 Co\n0.970365 0.734481 0.244313 Co\n0.474687 0.268547 0.254587 Co\n0.687845 0.527506 0.170625 O\n0.190144 0.469071 0.333586 O\n0.812133 0.527659 0.670660 O\n0.309741 0.469152 0.833517 O\n0.190798 0.727064 0.077425 F\n0.688747 0.276446 0.423477 F\n0.309250 0.727096 0.577436 F\n0.811401 0.276541 0.923665 F\n0.299926 0.227047 0.075876 F\n0.802342 0.772965 0.425321 F\n0.200210 0.226971 0.575851 F\n0.697887 0.772740 0.925198 F\n0.775621 0.032847 0.182991 F\n0.275550 0.968142 0.316782 F\n0.724238 0.032900 0.683039 F\n0.224381 0.968104 0.816769 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.236536918170943,
"density_atomic": 0.09285064803970343,
"volume": 258.4796176084573,
"volume_molar": 6.485836003454602,
"formula_full": "Li2 Co6 O4 F12",
"formula_reduced": "LiCo3(OF3)2",
"formula_anonymous": "AB2C3D6",
"energy": -139.25113357,
"energy_per_atom": -5.802130565416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.13113357,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.38e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.240000Z",
"spacegroup": 7
},
{
"id": "mp-1369672",
"created_at": "2022-09-04T14:47:09.612600Z",
"structure_string": "Ba4 Cu8 P8 O32\n1.0\n9.354220 0.000000 0.000000\n-4.022723 8.483049 0.000000\n-2.172364 -4.478993 9.473290\nBa Cu P O\n4 8 8 32\ndirect\n0.756775 0.753853 0.002509 Ba\n0.243225 0.246147 0.997491 Ba\n0.222360 0.237554 0.513625 Ba\n0.777640 0.762446 0.486375 Ba\n0.806323 0.470363 0.292881 Cu\n0.228689 0.885941 0.801081 Cu\n0.674296 0.019897 0.688883 Cu\n0.288333 0.636341 0.195922 Cu\n0.193677 0.529637 0.707119 Cu\n0.771311 0.114059 0.198919 Cu\n0.711667 0.363659 0.804078 Cu\n0.325704 0.980103 0.311117 Cu\n0.078327 0.809072 0.134684 P\n0.421474 0.702795 0.867252 P\n0.566797 0.291374 0.628402 P\n0.937554 0.217187 0.359513 P\n0.433203 0.708626 0.371598 P\n0.062446 0.782813 0.640487 P\n0.578526 0.297205 0.132748 P\n0.921673 0.190928 0.865316 P\n0.529631 0.366202 0.743289 O\n0.819694 0.054175 0.818127 O\n0.207228 0.748120 0.657990 O\n0.112711 0.659323 0.149297 O\n0.585381 0.127623 0.161653 O\n0.299104 0.755899 0.342938 O\n0.700896 0.244101 0.657062 O\n0.125956 0.284758 0.770664 O\n0.874044 0.715242 0.229336 O\n0.887289 0.340677 0.850703 O\n0.889768 0.099902 0.018881 O\n0.036660 0.870744 0.747643 O\n0.792772 0.251880 0.342010 O\n0.402280 0.139858 0.641492 O\n0.110232 0.900098 0.981119 O\n0.345093 0.561190 0.517151 O\n0.132957 0.919001 0.491038 O\n0.963340 0.129256 0.252357 O\n0.891883 0.627829 0.667827 O\n0.108117 0.372171 0.332173 O\n0.597720 0.860142 0.358508 O\n0.654907 0.438810 0.482849 O\n0.604811 0.771769 0.745285 O\n0.867043 0.080999 0.508962 O\n0.414619 0.872377 0.838347 O\n0.732278 0.446703 0.134644 O\n0.395189 0.228231 0.254715 O\n0.267722 0.553297 0.865356 O\n0.572406 0.357744 0.989988 O\n0.470369 0.633798 0.256711 O\n0.427594 0.642256 0.010012 O\n0.180306 0.945825 0.181873 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"P",
"O"
],
"chemical_system": "Ba-Cu-O-P",
"density": 4.014675427679098,
"density_atomic": 0.06917401057624584,
"volume": 751.7274127496759,
"volume_molar": 8.705785178325321,
"formula_full": "Ba4 Cu8 P8 O32",
"formula_reduced": "BaCu2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -214.33543562000003,
"energy_per_atom": -4.121835300384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.45543562,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1484229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.194000Z",
"spacegroup": 2
},
{
"id": "mp-1093885",
"created_at": "2022-09-04T14:47:09.616965Z",
"structure_string": "La2 Mg1 Zn1\n1.0\n-6.216768 6.495402 9.173490\n6.216768 -6.495402 9.173490\n6.216768 6.495402 -9.173490\nLa Mg Zn\n2 1 1\ndirect\n0.000000 0.265467 0.265467 La\n0.000000 0.734533 0.734533 La\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Mg",
"Zn"
],
"chemical_system": "La-Mg-Zn",
"density": 0.4118799339629421,
"density_atomic": 0.002699570744125843,
"volume": 1481.7170502769147,
"volume_molar": 223.07771608148943,
"formula_full": "La2 Mg1 Zn1",
"formula_reduced": "La2MgZn",
"formula_anonymous": "ABC2",
"energy": -4.0058063,
"energy_per_atom": -1.001451575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.0058063,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.086253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.258000Z",
"spacegroup": 71
},
{
"id": "mp-1175494",
"created_at": "2022-09-04T14:47:09.581447Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.777713 0.000000 0.000000\n-2.780292 5.127278 0.000000\n-0.226063 -1.539279 9.624527\nLi Mn Co O\n9 2 5 16\ndirect\n0.133321 0.259822 0.754229 Li\n0.385453 0.262725 0.248260 Li\n0.623264 0.252892 0.751921 Li\n0.614547 0.737275 0.751740 Li\n0.866679 0.740178 0.245771 Li\n0.118328 0.748932 0.754564 Li\n0.881672 0.251068 0.245436 Li\n0.376736 0.747108 0.248079 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.249917 0.000095 0.499856 Co\n0.750083 0.999905 0.500144 Co\n0.750813 0.499880 0.500225 Co\n0.000000 0.500000 0.000000 Co\n0.249187 0.500120 0.499775 Co\n0.790612 0.092692 0.882253 O\n0.074478 0.128778 0.385568 O\n0.299874 0.111034 0.887744 O\n0.303737 0.643840 0.894682 O\n0.569730 0.624712 0.381639 O\n0.836155 0.645128 0.893239 O\n0.574156 0.128151 0.385232 O\n0.070739 0.626816 0.382807 O\n0.430270 0.375288 0.618361 O\n0.696263 0.356160 0.105318 O\n0.929261 0.373184 0.617193 O\n0.925522 0.871222 0.614432 O\n0.209388 0.907308 0.117747 O\n0.425844 0.871849 0.614768 O\n0.163845 0.354872 0.106761 O\n0.700126 0.888966 0.112256 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.210813911588038,
"density_atomic": 0.1122348557277685,
"volume": 285.11641764495755,
"volume_molar": 5.365660000140256,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.36745447,
"energy_per_atom": -6.5427329521875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.84945447,
"band_gap": 1.2599999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.000027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.733000Z",
"spacegroup": 2
},
{
"id": "mp-1309882",
"created_at": "2022-09-04T14:47:09.594830Z",
"structure_string": "Ba8 Ta4 Mn4 O24\n1.0\n0.000122 0.000055 8.006084\n-8.698679 -4.002138 -4.003190\n-0.000088 -8.004000 -0.000025\nBa Ta Mn O\n8 4 4 24\ndirect\n0.749945 0.500002 0.749917 Ba\n0.250029 0.499998 0.250082 Ba\n0.499941 0.999962 0.499850 Ba\n0.000048 0.999978 0.000234 Ba\n0.250041 0.499976 0.749936 Ba\n0.749975 0.500023 0.250087 Ba\n0.000020 0.999960 0.499833 Ba\n0.499926 0.999980 0.000214 Ba\n0.125005 0.749990 0.375016 Ta\n0.625116 0.750160 0.874917 Ta\n0.874916 0.249912 0.125094 Ta\n0.375014 0.249904 0.625008 Ta\n0.124897 0.749737 0.875049 Mn\n0.375392 0.250713 0.124536 Mn\n0.625009 0.750012 0.374864 Mn\n0.874633 0.249392 0.625291 Mn\n0.010489 0.521070 0.489512 O\n0.510623 0.521316 0.989390 O\n0.760507 0.021168 0.239433 O\n0.260660 0.021299 0.739359 O\n0.239340 0.978686 0.260677 O\n0.739518 0.978920 0.760538 O\n0.989374 0.478774 0.010596 O\n0.489457 0.478850 0.510531 O\n0.377914 0.749796 0.375104 O\n0.878137 0.750118 0.874948 O\n0.128084 0.250106 0.124949 O\n0.628056 0.249941 0.625029 O\n0.871908 0.749812 0.375095 O\n0.372037 0.750144 0.874966 O\n0.621939 0.250123 0.124953 O\n0.121918 0.249937 0.625052 O\n0.125075 0.750010 0.121948 O\n0.625091 0.750171 0.621681 O\n0.874670 0.249371 0.872167 O\n0.375235 0.250561 0.371604 O\n0.125031 0.749981 0.628100 O\n0.625118 0.750207 0.128106 O\n0.874674 0.249378 0.378502 O\n0.375238 0.250566 0.877831 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Ta",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Ta",
"density": 7.227541927197976,
"density_atomic": 0.07176037618098023,
"volume": 557.4106788280999,
"volume_molar": 8.392013922574924,
"formula_full": "Ba8 Ta4 Mn4 O24",
"formula_reduced": "Ba2TaMnO6",
"formula_anonymous": "ABC2D6",
"energy": -341.07563582,
"energy_per_atom": -8.5268908955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.91563582,
"band_gap": 1.1694,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.038000Z",
"spacegroup": 139
},
{
"id": "mp-1110889",
"created_at": "2022-09-04T14:47:09.600236Z",
"structure_string": "K2 Na1 Ta1 Br6\n1.0\n0.000000 5.514782 5.514782\n5.514782 0.000000 5.514782\n5.514782 5.514782 0.000000\nK Na Ta Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ta\n0.761682 0.238318 0.238318 Br\n0.238318 0.238318 0.761682 Br\n0.238318 0.761682 0.761682 Br\n0.238318 0.761682 0.238318 Br\n0.761682 0.238318 0.761682 Br\n0.761682 0.761682 0.238318 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Ta",
"Br"
],
"chemical_system": "Br-K-Na-Ta",
"density": 3.769963803187698,
"density_atomic": 0.02981157739701638,
"volume": 335.4401502082485,
"volume_molar": 20.20067801109616,
"formula_full": "K2 Na1 Ta1 Br6",
"formula_reduced": "K2NaTaBr6",
"formula_anonymous": "ABC2D6",
"energy": -40.71964071,
"energy_per_atom": -4.071964071,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.51564071,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9986603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.281000Z",
"spacegroup": 225
},
{
"id": "mp-1225061",
"created_at": "2022-09-04T14:47:09.602750Z",
"structure_string": "Er2 Cu3 Si1\n1.0\n0.000000 0.000000 -3.566469\n-2.066510 -3.573738 0.000000\n-6.336842 3.653041 0.000000\nEr Cu Si\n2 3 1\ndirect\n0.000000 0.000033 0.997989 Er\n0.000000 0.499758 0.501245 Er\n0.500000 0.499841 0.836496 Cu\n0.500000 0.500090 0.173492 Cu\n0.500000 0.000263 0.659257 Cu\n0.500000 0.999816 0.331522 Si\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Er",
"Cu",
"Si"
],
"chemical_system": "Cu-Er-Si",
"density": 8.53073866454235,
"density_atomic": 0.05571524447360001,
"volume": 107.69045450106617,
"volume_molar": 10.808784591896602,
"formula_full": "Er2 Cu3 Si1",
"formula_reduced": "Er2Cu3Si",
"formula_anonymous": "AB2C3",
"energy": -29.34802081,
"energy_per_atom": -4.891336801666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.41902081,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012283,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.024000Z",
"spacegroup": 25
},
{
"id": "mp-1030159",
"created_at": "2022-09-04T14:47:09.611966Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n1.697961 -2.940954 0.000000\n1.697961 2.940954 0.000000\n0.000000 0.000000 38.856834\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.000000 0.000000 0.330445 Te\n0.333333 0.666667 0.045550 Te\n0.333333 0.666667 0.142005 Te\n0.000000 0.000000 0.233447 Te\n0.000000 0.000000 0.093758 Mo\n0.000000 0.000000 0.469661 W\n0.333333 0.666667 0.281946 W\n0.333333 0.666667 0.657537 W\n0.000000 0.000000 0.700186 Se\n0.000000 0.000000 0.614890 Se\n0.333333 0.666667 0.430854 S\n0.333333 0.666667 0.508469 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.904545984210337,
"density_atomic": 0.030922022786786515,
"volume": 388.07293050465626,
"volume_molar": 19.47524843870615,
"formula_full": "Te4 Mo1 W3 Se2 S2",
"formula_reduced": "Te4MoW3(SeS)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -85.68032846,
"energy_per_atom": -7.140027371666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.04232846,
"band_gap": 1.1909999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025848,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.437000Z",
"spacegroup": 156
},
{
"id": "mp-1209404",
"created_at": "2022-09-04T14:47:09.619121Z",
"structure_string": "Th4 N12 O56\n1.0\n8.040838 0.000000 0.000000\n0.000000 7.030360 0.000000\n0.000000 6.047018 26.101112\nTh N O\n4 12 56\ndirect\n0.932451 0.140823 0.943608 Th\n0.067549 0.859177 0.056392 Th\n0.432451 0.859177 0.556392 Th\n0.567549 0.140823 0.443608 Th\n0.676520 0.995408 0.624087 N\n0.323480 0.004592 0.375913 N\n0.176520 0.004592 0.875913 N\n0.823480 0.995408 0.124087 N\n0.774694 0.396013 0.492523 N\n0.225306 0.603987 0.507477 N\n0.274694 0.603987 0.007477 N\n0.725306 0.396013 0.992523 N\n0.796002 0.911170 0.776137 N\n0.203998 0.088830 0.223863 N\n0.296002 0.088830 0.723863 N\n0.703998 0.911170 0.276137 N\n0.796656 0.207977 0.501536 O\n0.203344 0.792023 0.498464 O\n0.296656 0.792023 0.998464 O\n0.703344 0.207977 0.001536 O\n0.793830 0.795364 0.746749 O\n0.206170 0.204636 0.253251 O\n0.293830 0.204636 0.753251 O\n0.706170 0.795364 0.246749 O\n0.997385 0.546960 0.838146 O\n0.002615 0.453040 0.161854 O\n0.497385 0.453040 0.661854 O\n0.502615 0.546960 0.338146 O\n0.100155 0.136986 0.004820 O\n0.899845 0.863014 0.995180 O\n0.600155 0.863014 0.495180 O\n0.399845 0.136986 0.504820 O\n0.789567 0.070473 0.642869 O\n0.210433 0.929527 0.357131 O\n0.289567 0.929527 0.857131 O\n0.710433 0.070473 0.142869 O\n0.692176 0.828887 0.610937 O\n0.307824 0.171113 0.389063 O\n0.192176 0.171113 0.889063 O\n0.807824 0.828887 0.110937 O\n0.882419 0.063099 0.765143 O\n0.117581 0.936901 0.234857 O\n0.382419 0.936901 0.734857 O\n0.617581 0.063099 0.265143 O\n0.110893 0.836006 0.613516 O\n0.889107 0.163994 0.386484 O\n0.610893 0.163994 0.886484 O\n0.389107 0.836006 0.113516 O\n0.529967 0.316172 0.873266 O\n0.470033 0.683828 0.126734 O\n0.029967 0.683828 0.626734 O\n0.970033 0.316172 0.373266 O\n0.816788 0.466539 0.952262 O\n0.183212 0.533461 0.047738 O\n0.316788 0.533461 0.547738 O\n0.683212 0.466539 0.452262 O\n0.414556 0.576406 0.677337 O\n0.585444 0.423594 0.322663 O\n0.914556 0.423594 0.822663 O\n0.085444 0.576406 0.177337 O\n0.711940 0.873499 0.816504 O\n0.288060 0.126501 0.183496 O\n0.211940 0.126501 0.683496 O\n0.788060 0.873499 0.316504 O\n0.531205 0.076236 0.614662 O\n0.468795 0.923764 0.385338 O\n0.031205 0.923764 0.885338 O\n0.968795 0.076236 0.114662 O\n0.831551 0.496147 0.519751 O\n0.168449 0.503853 0.480249 O\n0.331551 0.503853 0.980249 O\n0.668449 0.496147 0.019751 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Th",
"N",
"O"
],
"chemical_system": "N-O-Th",
"density": 2.2420429968919797,
"density_atomic": 0.04879716705306531,
"volume": 1475.495491812104,
"volume_molar": 12.341168808941553,
"formula_full": "Th4 N12 O56",
"formula_reduced": "ThN3O14",
"formula_anonymous": "AB3C14",
"energy": -464.42408203,
"energy_per_atom": -6.45033447263889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -455.40808203,
"band_gap": 0.1833,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.900000Z",
"spacegroup": 14
},
{
"id": "mp-1113973",
"created_at": "2022-09-04T14:47:10.730177Z",
"structure_string": "Rb2 Li1 Sm1 Cl6\n1.0\n0.000000 5.293347 5.293347\n5.293347 0.000000 5.293347\n5.293347 5.293347 0.000000\nRb Li Sm Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sm\n0.745586 0.254414 0.254414 Cl\n0.254414 0.254414 0.745586 Cl\n0.254414 0.745586 0.745586 Cl\n0.254414 0.745586 0.254414 Cl\n0.745586 0.254414 0.745586 Cl\n0.745586 0.745586 0.254414 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Sm",
"Cl"
],
"chemical_system": "Cl-Li-Rb-Sm",
"density": 3.028229779577775,
"density_atomic": 0.03371156469053642,
"volume": 296.6341103356505,
"volume_molar": 17.863723666586584,
"formula_full": "Rb2 Li1 Sm1 Cl6",
"formula_reduced": "Rb2LiSmCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.15971012,
"energy_per_atom": -4.415971012,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.47571012,
"band_gap": 4.918699999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.25e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.391000Z",
"spacegroup": 225
},
{
"id": "mp-760357",
"created_at": "2022-09-04T14:47:09.659567Z",
"structure_string": "Li4 V1 Fe3 O8\n1.0\n2.938637 -2.985381 4.249438\n-2.929777 -2.993211 -4.248793\n5.999526 5.982119 0.058062\nLi V Fe O\n4 1 3 8\ndirect\n0.496443 0.505895 0.502180 Li\n0.000099 0.000615 0.500597 Li\n0.991751 0.495667 0.498766 Li\n0.499166 0.000835 0.500572 Li\n0.999575 0.000874 0.000501 V\n0.499764 0.001117 0.000743 Fe\n0.499602 0.499784 0.999845 Fe\n0.000973 0.502456 0.001504 Fe\n0.012810 0.529295 0.771027 O\n0.517020 0.033387 0.774877 O\n0.012507 0.025968 0.769875 O\n0.514334 0.527684 0.769967 O\n0.483668 0.968969 0.226581 O\n0.986993 0.473038 0.230591 O\n0.485100 0.474194 0.231016 O\n0.986977 0.976269 0.231413 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-V",
"density": 4.099008710612392,
"density_atomic": 0.10553694344095754,
"volume": 151.60567928472528,
"volume_molar": 5.706192129175199,
"formula_full": "Li4 V1 Fe3 O8",
"formula_reduced": "Li4VFe3O8",
"formula_anonymous": "AB3C4D8",
"energy": -114.83368975,
"energy_per_atom": -7.177105609375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.86968975,
"band_gap": 1.0627,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0001175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.855000Z",
"spacegroup": 166
},
{
"id": "mp-1225526",
"created_at": "2022-09-04T14:47:09.665923Z",
"structure_string": "Eu4 Ga8 As8\n1.0\n0.000000 -4.097475 0.000000\n-9.537674 0.000000 0.873291\n-0.009988 0.000000 -12.469273\nEu Ga As\n4 8 8\ndirect\n0.000000 0.200696 0.276136 Eu\n0.000000 0.799304 0.723864 Eu\n0.500000 0.500000 0.500000 Eu\n0.500000 0.000000 0.000000 Eu\n0.500000 0.398048 0.054298 Ga\n0.500000 0.601952 0.945702 Ga\n0.500000 0.890950 0.437274 Ga\n0.500000 0.109050 0.562726 Ga\n0.000000 0.805701 0.175934 Ga\n0.000000 0.194299 0.824066 Ga\n0.000000 0.604617 0.281471 Ga\n0.000000 0.395383 0.718529 Ga\n0.000000 0.262445 0.531596 As\n0.000000 0.737555 0.468404 As\n0.500000 0.952186 0.240518 As\n0.500000 0.047814 0.759482 As\n0.000000 0.239561 0.026137 As\n0.000000 0.760439 0.973863 As\n0.500000 0.446717 0.256590 As\n0.500000 0.553283 0.743410 As\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Eu",
"Ga",
"As"
],
"chemical_system": "As-Eu-Ga",
"density": 6.014024400850906,
"density_atomic": 0.041039137493523836,
"volume": 487.3396767453042,
"volume_molar": 14.674140656465603,
"formula_full": "Eu4 Ga8 As8",
"formula_reduced": "Eu(GaAs)2",
"formula_anonymous": "AB2C2",
"energy": -115.55664293,
"energy_per_atom": -5.7778321465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.55664293,
"band_gap": 0.0238999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9986871,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.731000Z",
"spacegroup": 10
}
]
}