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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=12178",
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"results": [
{
"id": "mp-860789",
"created_at": "2022-09-04T14:47:59.275545Z",
"structure_string": "Li4 Mn2 P4 O16\n1.0\n4.818807 0.177954 -0.007728\n-0.308782 8.158654 -0.089607\n-2.008238 -3.821623 7.704434\nLi Mn P O\n4 2 4 16\ndirect\n0.113892 0.908675 0.682288 Li\n0.365832 0.592816 0.398331 Li\n0.634066 0.407180 0.601735 Li\n0.886105 0.091331 0.317788 Li\n0.275204 0.764225 0.038962 Mn\n0.724649 0.235816 0.960955 Mn\n0.134448 0.319692 0.763779 P\n0.316981 0.199302 0.189730 P\n0.683058 0.800693 0.810283 P\n0.865565 0.680305 0.236201 P\n0.020352 0.838864 0.877537 O\n0.089533 0.518970 0.879034 O\n0.014533 0.732043 0.427208 O\n0.011587 0.815504 0.185504 O\n0.462774 0.295111 0.787493 O\n0.555258 0.980625 0.818470 O\n0.555350 0.723881 0.914172 O\n0.606580 0.660781 0.621494 O\n0.393355 0.339157 0.378485 O\n0.444801 0.276135 0.085854 O\n0.444782 0.019335 0.181531 O\n0.537214 0.704916 0.212454 O\n0.988527 0.184492 0.814488 O\n0.985379 0.267994 0.572804 O\n0.910518 0.481002 0.120994 O\n0.979655 0.161154 0.122426 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
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"volume": 301.56912370385834,
"volume_molar": 6.984968122363414,
"formula_full": "Li4 Mn2 P4 O16",
"formula_reduced": "Li2Mn(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -190.74642948,
"energy_per_atom": -7.336401133846153,
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"updated_at": "2021-11-28T01:38:25.468000Z",
"spacegroup": 2
},
{
"id": "mp-1100545",
"created_at": "2022-09-04T14:47:59.277713Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.049501 0.000000 0.000000\n0.319104 6.050091 0.000000\n1.964415 0.528471 9.722864\nLi Mn O\n9 7 16\ndirect\n0.254840 0.745828 0.246673 Li\n0.253222 0.002333 0.753302 Li\n0.256370 0.256538 0.244506 Li\n0.746778 0.997667 0.246698 Li\n0.745160 0.254172 0.753327 Li\n0.747137 0.503902 0.248012 Li\n0.252863 0.496098 0.751988 Li\n0.743630 0.743462 0.755494 Li\n0.500000 0.500000 0.000000 Li\n0.999709 0.741448 0.999364 Mn\n0.000291 0.258552 0.000636 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500217 0.249494 0.499489 Mn\n0.499783 0.750506 0.500511 Mn\n0.500000 0.000000 0.000000 Mn\n0.103879 0.500144 0.115493 O\n0.139405 0.766149 0.617069 O\n0.137340 0.006446 0.111167 O\n0.636138 0.764400 0.113181 O\n0.638777 0.016357 0.616806 O\n0.631340 0.223421 0.105263 O\n0.138252 0.266513 0.616293 O\n0.637371 0.516323 0.618813 O\n0.361223 0.983643 0.383194 O\n0.363862 0.235600 0.886819 O\n0.362629 0.483677 0.381187 O\n0.860595 0.233851 0.382931 O\n0.896121 0.499856 0.884507 O\n0.861748 0.733487 0.383707 O\n0.368660 0.776579 0.894737 O\n0.862660 0.993554 0.888833 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9302097407466317,
"density_atomic": 0.10773216753030355,
"volume": 297.0329172203729,
"volume_molar": 5.589918868295355,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.7929746,
"energy_per_atom": -7.14978045625,
"energy_above_hull": null,
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"energy_uncorrected": -206.1249746,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0005272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.926000Z",
"spacegroup": 2
},
{
"id": "mp-3808",
"created_at": "2022-09-04T14:47:59.282300Z",
"structure_string": "K2 U1 O4\n1.0\n-2.181488 2.181488 6.721128\n2.181488 -2.181488 6.721128\n2.181488 2.181488 -6.721128\nK U O\n2 1 4\ndirect\n0.347698 0.347698 0.000000 K\n0.652302 0.652302 0.000000 K\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.854817 0.854817 0.000000 O\n0.145183 0.145183 0.000000 O\n",
"nsites": 7,
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"elements": [
"K",
"U",
"O"
],
"chemical_system": "K-O-U",
"density": 4.934916320123876,
"density_atomic": 0.054712961845517924,
"volume": 127.9404324657931,
"volume_molar": 11.006789902918285,
"formula_full": "K2 U1 O4",
"formula_reduced": "K2UO4",
"formula_anonymous": "AB2C4",
"energy": -54.7654194,
"energy_per_atom": -7.8236313428571425,
"energy_above_hull": null,
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"energy_uncorrected": -52.0174194,
"band_gap": 1.9773,
"is_gap_direct": false,
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"total_magnetization": 0.00025,
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"updated_at": "2021-11-28T01:38:24.082000Z",
"spacegroup": 139
},
{
"id": "mp-1045304",
"created_at": "2022-09-04T14:47:59.285666Z",
"structure_string": "Zn2 Sb4 O12\n1.0\n5.255339 0.000000 0.000000\n0.000000 5.385906 0.000000\n0.000000 0.000000 7.628152\nZn Sb O\n2 4 12\ndirect\n0.511190 0.306881 0.500000 Zn\n0.011190 0.693119 0.000000 Zn\n0.501544 0.752814 0.749655 Sb\n0.001544 0.247186 0.750345 Sb\n0.001544 0.247186 0.249655 Sb\n0.501544 0.752814 0.250345 Sb\n0.673663 0.071714 0.314958 O\n0.173663 0.928286 0.185042 O\n0.807702 0.551114 0.689031 O\n0.307702 0.448886 0.810969 O\n0.307702 0.448886 0.189031 O\n0.807702 0.551114 0.310969 O\n0.173663 0.928286 0.814958 O\n0.673663 0.071714 0.685042 O\n0.134583 0.208511 0.500000 O\n0.634583 0.791489 0.000000 O\n0.398643 0.684766 0.500000 O\n0.898643 0.315234 0.000000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Sb",
"O"
],
"chemical_system": "O-Sb-Zn",
"density": 6.22838240980986,
"density_atomic": 0.08336690173733362,
"volume": 215.9130257318797,
"volume_molar": 7.223659071527121,
"formula_full": "Zn2 Sb4 O12",
"formula_reduced": "Zn(SbO3)2",
"formula_anonymous": "AB2C6",
"energy": -110.26530760999998,
"energy_per_atom": -6.125850422777777,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 1.0979999999999994,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.997000Z",
"spacegroup": 31
},
{
"id": "mp-1175652",
"created_at": "2022-09-04T14:47:59.294439Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.977754 0.000000 0.000000\n-0.115790 8.077800 0.000000\n-0.818221 -0.169426 11.903002\nLi Mn Co O\n9 2 5 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500480 0.741933 0.379314 Li\n0.009021 0.502606 0.748206 Li\n0.499072 0.253402 0.123539 Li\n0.000000 0.000000 0.500000 Li\n0.500928 0.746598 0.876461 Li\n0.990979 0.497394 0.251794 Li\n0.499520 0.258067 0.620686 Li\n0.000000 0.500000 0.500000 Li\n0.001465 0.998978 0.750026 Mn\n0.998535 0.001022 0.249974 Mn\n0.512228 0.748495 0.122457 Co\n0.487772 0.251505 0.877543 Co\n0.507280 0.737602 0.618624 Co\n0.000000 0.500000 0.000000 Co\n0.492720 0.262398 0.381376 Co\n0.477654 0.011099 0.871325 O\n0.972976 0.756866 0.244369 O\n0.495129 0.523382 0.628201 O\n0.963487 0.261303 0.992831 O\n0.478200 0.019369 0.369768 O\n0.979591 0.758814 0.745502 O\n0.528951 0.511184 0.108046 O\n0.977709 0.250455 0.492337 O\n0.522346 0.988901 0.128675 O\n0.022291 0.749545 0.507663 O\n0.471049 0.488816 0.891954 O\n0.020409 0.241186 0.254498 O\n0.521800 0.980631 0.630232 O\n0.036513 0.738697 0.007169 O\n0.504871 0.476618 0.371799 O\n0.027024 0.243134 0.755631 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.193241306963288,
"density_atomic": 0.11176647626806539,
"volume": 286.31125421946615,
"volume_molar": 5.3881458565055285,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.81030829,
"energy_per_atom": -6.4940721340625,
"energy_above_hull": null,
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"energy_uncorrected": -185.29230829,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:28.729000Z",
"spacegroup": 2
},
{
"id": "mp-1246106",
"created_at": "2022-09-04T14:47:59.296755Z",
"structure_string": "Ta4 Co8 N12\n1.0\n6.191926 -0.071289 0.077760\n-9.821176 5.088617 0.000000\n-0.195027 -0.376409 8.012738\nTa Co N\n4 8 12\ndirect\n0.384847 0.226344 0.632253 Ta\n0.615153 0.841496 0.867747 Ta\n0.615153 0.773656 0.367747 Ta\n0.384847 0.158504 0.132253 Ta\n0.671672 0.140580 0.857060 Co\n0.328328 0.468908 0.642940 Co\n0.328328 0.859420 0.142940 Co\n0.671672 0.531092 0.357060 Co\n0.279791 0.846793 0.609729 Co\n0.720209 0.567002 0.890271 Co\n0.720209 0.153207 0.390271 Co\n0.279791 0.432998 0.109729 Co\n0.000000 0.591568 0.750000 N\n0.000000 0.408432 0.250000 N\n0.663229 0.182467 0.605396 N\n0.336771 0.519239 0.894604 N\n0.336771 0.817533 0.394604 N\n0.663229 0.480761 0.105396 N\n0.301109 0.097715 0.888880 N\n0.698891 0.796606 0.611120 N\n0.698891 0.902285 0.111120 N\n0.301109 0.203394 0.388880 N\n0.000000 0.168275 0.750000 N\n0.000000 0.831725 0.250000 N\n",
"nsites": 24,
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"elements": [
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],
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"density": 9.157231883308631,
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"volume": 247.22265148996397,
"volume_molar": 6.203373359720778,
"formula_full": "Ta4 Co8 N12",
"formula_reduced": "TaCo2N3",
"formula_anonymous": "AB2C3",
"energy": -212.78358696,
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"updated_at": "2021-11-28T01:38:23.967000Z",
"spacegroup": 15
},
{
"id": "mp-1519428",
"created_at": "2022-09-04T14:47:59.298986Z",
"structure_string": "Sr1 Eu1 Zn1 W1 O6\n1.0\n0.000000 -4.028663 -4.028663\n4.028663 0.000000 -4.028663\n4.028663 -4.028663 -0.000000\nSr Eu Zn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Eu\n0.000000 -0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 W\n0.741645 0.258355 0.258355 O\n0.258355 0.741645 0.741645 O\n0.741645 0.258355 0.741645 O\n0.258355 0.741645 0.258355 O\n0.741645 0.741645 0.258355 O\n0.258355 0.258355 0.741645 O\n",
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"elements": [
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"W",
"O"
],
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"density": 7.426180124582688,
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"volume": 130.77141271883846,
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"formula_full": "Sr1 Eu1 Zn1 W1 O6",
"formula_reduced": "SrEuZnWO6",
"formula_anonymous": "ABCDE6",
"energy": -82.25855042,
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"updated_at": "2021-11-28T01:38:25.575000Z",
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},
{
"id": "mp-1180896",
"created_at": "2022-09-04T14:47:59.307957Z",
"structure_string": "K3 Re1 C4 N4 O2\n1.0\n6.663593 -0.307146 -2.696443\n-2.799967 8.340514 -1.975565\n-0.892884 -0.273395 7.174384\nK Re C N O\n3 1 4 4 2\ndirect\n0.354635 0.086847 0.711116 K\n0.645365 0.913153 0.288884 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Re\n0.635432 0.861772 0.807830 C\n0.940359 0.705995 0.927235 C\n0.059641 0.294005 0.072765 C\n0.364568 0.138228 0.192170 C\n0.856599 0.202910 0.954398 N\n0.431632 0.786765 0.695727 N\n0.143401 0.797090 0.045602 N\n0.568368 0.213235 0.304273 N\n0.981609 0.973998 0.737031 O\n0.018391 0.026002 0.262969 O\n",
"nsites": 14,
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"elements": [
"K",
"Re",
"C",
"N",
"O"
],
"chemical_system": "C-K-N-O-Re",
"density": 1.9927982433191616,
"density_atomic": 0.03822204581240901,
"volume": 366.2807602897807,
"volume_molar": 15.755673543891985,
"formula_full": "K3 Re1 C4 N4 O2",
"formula_reduced": "K3ReC4(N2O)2",
"formula_anonymous": "AB2C3D4E4",
"energy": -103.24347172,
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"spacegroup": 2
},
{
"id": "mp-983581",
"created_at": "2022-09-04T14:47:59.316223Z",
"structure_string": "Er2 Pd1 Rh1\n1.0\n0.000000 3.442414 3.442414\n3.442414 0.000000 3.442414\n3.442414 3.442414 0.000000\nEr Pd Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.750000 0.750000 0.750000 Er\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"elements": [
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"density": 11.068881704632991,
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"formula_full": "Er2 Pd1 Rh1",
"formula_reduced": "Er2PdRh",
"formula_anonymous": "ABC2",
"energy": -25.39949873,
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"updated_at": "2021-11-28T01:38:26.506000Z",
"spacegroup": 225
},
{
"id": "mp-1211162",
"created_at": "2022-09-04T14:47:59.324668Z",
"structure_string": "Li4 Dy4 F8\n1.0\n-3.223216 3.223216 6.432659\n3.223216 -3.223216 6.432659\n3.223216 3.223216 -6.432659\nLi Dy F\n4 4 8\ndirect\n0.375000 0.125000 0.250000 Li\n0.875000 0.125000 0.750000 Li\n0.875000 0.125000 0.250000 Li\n0.875000 0.625000 0.750000 Li\n0.875000 0.625000 0.250000 Dy\n0.375000 0.625000 0.750000 Dy\n0.375000 0.625000 0.250000 Dy\n0.375000 0.125000 0.750000 Dy\n0.192253 0.455590 0.263337 F\n0.192253 0.928916 0.736663 F\n0.205590 0.442253 0.763337 F\n0.557747 0.794410 0.236663 F\n0.678916 0.442253 0.236663 F\n0.557747 0.321084 0.763337 F\n0.544410 0.807747 0.736663 F\n0.071084 0.807747 0.263337 F\n",
"nsites": 16,
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"elements": [
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"F"
],
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"density": 5.154275859795775,
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"volume": 267.31870065693823,
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"formula_full": "Li4 Dy4 F8",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:26.360000Z",
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},
{
"id": "mp-1218232",
"created_at": "2022-09-04T14:47:59.330807Z",
"structure_string": "Sr1 Gd1 Co1 O4\n1.0\n-1.890634 1.890634 6.069564\n1.890634 -1.890634 6.069564\n1.890634 1.890634 -6.069564\nSr Gd Co O\n1 1 1 4\ndirect\n0.643040 0.643040 0.000000 Sr\n0.362730 0.362730 0.000000 Gd\n0.004969 0.004969 0.000000 Co\n0.841112 0.841112 0.000000 O\n0.171691 0.171691 0.000000 O\n0.988229 0.488229 0.500000 O\n0.488229 0.988229 0.500000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Sr",
"Gd",
"Co",
"O"
],
"chemical_system": "Co-Gd-O-Sr",
"density": 7.037677267794496,
"density_atomic": 0.08066137595306139,
"volume": 86.78255134245977,
"volume_molar": 7.465953424231711,
"formula_full": "Sr1 Gd1 Co1 O4",
"formula_reduced": "SrGdCoO4",
"formula_anonymous": "ABCD4",
"energy": -61.74065832000001,
"energy_per_atom": -8.820094045714287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.35465832,
"band_gap": 0.8864999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9961501,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.568000Z",
"spacegroup": 107
},
{
"id": "mp-1013750",
"created_at": "2022-09-04T14:47:59.354681Z",
"structure_string": "Sn8 S2 F12\n1.0\n4.340859 -6.284732 0.000000\n4.340859 6.284732 0.000000\n0.000000 0.000000 8.895499\nSn S F\n8 2 12\ndirect\n0.679988 0.320012 0.852960 Sn\n0.320012 0.679988 0.352960 Sn\n0.812615 0.642319 0.332090 Sn\n0.357681 0.187385 0.332090 Sn\n0.849489 0.150511 0.440999 Sn\n0.187385 0.357681 0.832090 Sn\n0.642319 0.812615 0.832090 Sn\n0.150511 0.849489 0.940999 Sn\n0.663400 0.336600 0.562009 S\n0.336600 0.663400 0.062009 S\n0.918328 0.732605 0.103210 F\n0.267395 0.081672 0.103210 F\n0.851031 0.148969 0.887434 F\n0.081672 0.267395 0.603210 F\n0.732605 0.918328 0.603210 F\n0.148969 0.851031 0.387434 F\n0.006019 0.491666 0.325304 F\n0.616212 0.383788 0.216128 F\n0.508334 0.993981 0.325304 F\n0.993981 0.508334 0.825304 F\n0.383788 0.616212 0.716128 F\n0.491666 0.006019 0.825304 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sn",
"S",
"F"
],
"chemical_system": "F-S-Sn",
"density": 4.248491913317467,
"density_atomic": 0.045327308095909444,
"volume": 485.3586264917723,
"volume_molar": 13.28589985369872,
"formula_full": "Sn8 S2 F12",
"formula_reduced": "Sn4SF6",
"formula_anonymous": "AB4C6",
"energy": -111.31629151,
"energy_per_atom": -5.059831432272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.76629151,
"band_gap": 2.4495000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.371000Z",
"spacegroup": 36
}
]
}