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=-formula_anonymous&page=3",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous",
"results": [
{
"id": "mp-1219593",
"created_at": "2022-09-04T14:39:59.121638Z",
"structure_string": "Rb1 Nd1 Ti1 Nb1 O6 F1\n1.0\n3.852741 0.000000 0.000000\n0.000000 3.852741 0.000000\n0.000000 0.000000 11.351298\nRb Nd Ti Nb O F\n1 1 1 1 6 1\ndirect\n0.500000 0.500000 0.510669 Rb\n0.500000 0.500000 0.975345 Nd\n0.000000 0.000000 0.790618 Ti\n0.000000 0.000000 0.208965 Nb\n0.000000 0.000000 0.640785 O\n0.000000 0.000000 0.367052 O\n0.500000 0.000000 0.844383 O\n0.000000 0.500000 0.844383 O\n0.500000 0.000000 0.158464 O\n0.000000 0.500000 0.158464 O\n0.000000 0.000000 0.000872 F\n",
"nsites": 11,
"nelements": 6,
"elements": [
"Rb",
"Nd",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "F-Nb-Nd-O-Rb-Ti",
"density": 4.784466104929057,
"density_atomic": 0.06528411645345579,
"volume": 168.49427697841992,
"volume_molar": 9.224511392895204,
"formula_full": "Rb1 Nd1 Ti1 Nb1 O6 F1",
"formula_reduced": "RbNdTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -92.35610441,
"energy_per_atom": -8.396009491818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.77210441,
"band_gap": 1.8523,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.201000Z",
"spacegroup": 99
},
{
"id": "mp-43055",
"created_at": "2022-09-04T14:39:41.537290Z",
"structure_string": "Na4 Ce4 Ti4 Nb4 O24 F4\n1.0\n7.379554 0.000000 0.000000\n0.000000 7.379554 0.000000\n0.000000 0.000000 10.484387\nNa Ce Ti Nb O F\n4 4 4 4 24 4\ndirect\n0.500000 0.727655 0.000000 Na\n0.500000 0.272345 0.500000 Na\n0.727655 0.500000 0.750000 Na\n0.272345 0.500000 0.250000 Na\n0.000000 0.728457 0.000000 Ce\n0.271543 0.000000 0.250000 Ce\n0.000000 0.271543 0.500000 Ce\n0.728457 0.000000 0.750000 Ce\n0.000000 0.763609 0.500000 Ti\n0.236391 0.000000 0.750000 Ti\n0.763609 0.000000 0.250000 Ti\n0.000000 0.236391 0.000000 Ti\n0.500000 0.757568 0.500000 Nb\n0.500000 0.242432 0.000000 Nb\n0.757568 0.500000 0.250000 Nb\n0.242432 0.500000 0.750000 Nb\n0.555561 0.948833 0.367535 O\n0.958875 0.958875 0.375000 O\n0.051167 0.444439 0.882465 O\n0.041125 0.041125 0.875000 O\n0.041125 0.958875 0.625000 O\n0.248531 0.226387 0.072146 O\n0.248531 0.773613 0.427854 O\n0.226387 0.248531 0.677854 O\n0.444439 0.948833 0.632465 O\n0.436771 0.436771 0.875000 O\n0.444439 0.051167 0.867535 O\n0.563229 0.563229 0.375000 O\n0.563229 0.436771 0.125000 O\n0.555561 0.051167 0.132465 O\n0.751469 0.773613 0.572146 O\n0.751469 0.226387 0.927854 O\n0.773613 0.248531 0.322146 O\n0.773613 0.751469 0.177854 O\n0.948833 0.444439 0.117535 O\n0.958875 0.041125 0.125000 O\n0.948833 0.555561 0.382465 O\n0.051167 0.555561 0.617535 O\n0.226387 0.751469 0.822146 O\n0.436771 0.563229 0.625000 O\n0.261856 0.738144 0.125000 F\n0.738144 0.261856 0.625000 F\n0.738144 0.738144 0.875000 F\n0.261856 0.261856 0.375000 F\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Na",
"Ce",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "Ce-F-Na-Nb-O-Ti",
"density": 4.872918750962745,
"density_atomic": 0.07706361952900777,
"volume": 570.9568311080667,
"volume_molar": 7.814505465491647,
"formula_full": "Na4 Ce4 Ti4 Nb4 O24 F4",
"formula_reduced": "NaCeTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -375.1982143100001,
"energy_per_atom": -8.527232143409092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.86221431,
"band_gap": 0.0346000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.641000Z",
"spacegroup": 91
},
{
"id": "mp-1221057",
"created_at": "2022-09-04T14:40:19.581874Z",
"structure_string": "Na2 Eu2 Ti2 Nb2 O12 F2\n1.0\n-3.607038 3.778396 5.179973\n3.607038 -3.778396 5.179973\n3.607038 3.778396 -5.179973\nNa Eu Ti Nb O F\n2 2 2 2 12 2\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.424104 0.174104 0.250000 O\n0.816787 0.566787 0.250000 O\n0.436172 0.580868 0.264453 O\n0.816415 0.171719 0.235547 O\n0.436172 0.171719 0.855304 O\n0.816415 0.580868 0.644696 O\n0.575896 0.825896 0.750000 O\n0.183213 0.433213 0.750000 O\n0.563828 0.419132 0.735547 O\n0.183585 0.828281 0.764453 O\n0.563828 0.828281 0.144696 O\n0.183585 0.419132 0.355304 O\n0.123243 0.873243 0.250000 F\n0.876757 0.126757 0.750000 F\n",
"nsites": 22,
"nelements": 6,
"elements": [
"Na",
"Eu",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "Eu-F-Na-Nb-O-Ti",
"density": 5.0655945067703625,
"density_atomic": 0.07790709362856021,
"volume": 282.3876360333759,
"volume_molar": 7.729900423075625,
"formula_full": "Na2 Eu2 Ti2 Nb2 O12 F2",
"formula_reduced": "NaEuTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -193.13395146000005,
"energy_per_atom": -8.778815975454547,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.96595146,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.784000Z",
"spacegroup": 74
},
{
"id": "mp-1219608",
"created_at": "2022-09-04T14:44:57.788593Z",
"structure_string": "Rb1 La1 Ti1 Nb1 O6 F1\n1.0\n3.872434 0.000000 0.000000\n0.000000 3.915958 0.000000\n0.000000 0.000000 11.289405\nRb La Ti Nb O F\n1 1 1 1 6 1\ndirect\n0.500000 0.500000 0.502072 Rb\n0.500000 0.500000 0.000254 La\n0.000000 0.000000 0.794030 Ti\n0.000000 0.000000 0.205124 Nb\n0.000000 0.000000 0.643127 O\n0.000000 0.000000 0.365400 O\n0.500000 0.000000 0.834063 O\n0.500000 0.000000 0.164655 O\n0.000000 0.500000 0.163319 O\n0.000000 0.000000 0.997676 O\n0.000000 0.500000 0.830279 F\n",
"nsites": 11,
"nelements": 6,
"elements": [
"Rb",
"La",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "F-La-Nb-O-Rb-Ti",
"density": 4.657203304210191,
"density_atomic": 0.06425391316564914,
"volume": 171.19579894910933,
"volume_molar": 9.372410898110877,
"formula_full": "Rb1 La1 Ti1 Nb1 O6 F1",
"formula_reduced": "RbLaTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -91.85064906000002,
"energy_per_atom": -8.350059005454547,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.26664906,
"band_gap": 1.0761000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.394000Z",
"spacegroup": 25
},
{
"id": "mp-43048",
"created_at": "2022-09-04T14:39:49.280579Z",
"structure_string": "Na4 Eu4 Ti4 Nb4 O24 F4\n1.0\n7.369692 0.000000 0.000000\n0.000000 7.369692 0.000000\n0.000000 0.000000 10.456839\nNa Eu Ti Nb O F\n4 4 4 4 24 4\ndirect\n0.000000 0.764278 0.000000 Na\n0.000000 0.235722 0.500000 Na\n0.764278 0.000000 0.250000 Na\n0.235722 0.000000 0.750000 Na\n0.500000 0.762634 0.000000 Eu\n0.500000 0.237366 0.500000 Eu\n0.237366 0.500000 0.750000 Eu\n0.762634 0.500000 0.250000 Eu\n0.500000 0.740985 0.500000 Ti\n0.500000 0.259015 0.000000 Ti\n0.259015 0.500000 0.250000 Ti\n0.740985 0.500000 0.750000 Ti\n0.743427 0.000000 0.750000 Nb\n0.000000 0.256573 0.000000 Nb\n0.000000 0.743427 0.500000 Nb\n0.256573 0.000000 0.250000 Nb\n0.062620 0.937380 0.375000 O\n0.448575 0.942457 0.381670 O\n0.551425 0.057543 0.881670 O\n0.551425 0.942457 0.618330 O\n0.541642 0.458358 0.875000 O\n0.747849 0.271726 0.070749 O\n0.728274 0.252151 0.679251 O\n0.747849 0.728274 0.429251 O\n0.942457 0.448575 0.868330 O\n0.937380 0.062620 0.875000 O\n0.937380 0.937380 0.625000 O\n0.057543 0.551425 0.368330 O\n0.057543 0.448575 0.131670 O\n0.062620 0.062620 0.125000 O\n0.252151 0.728274 0.570749 O\n0.271726 0.747849 0.179251 O\n0.252151 0.271726 0.929251 O\n0.271726 0.252151 0.320749 O\n0.458358 0.541642 0.375000 O\n0.448575 0.057543 0.118330 O\n0.458358 0.458358 0.125000 O\n0.541642 0.541642 0.625000 O\n0.728274 0.747849 0.820749 O\n0.942457 0.551425 0.631670 O\n0.758066 0.758066 0.125000 F\n0.241934 0.241934 0.625000 F\n0.241934 0.758066 0.875000 F\n0.758066 0.241934 0.375000 F\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Na",
"Eu",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "Eu-F-Na-Nb-O-Ti",
"density": 5.0374065038740685,
"density_atomic": 0.07747357188142698,
"volume": 567.9356060585646,
"volume_molar": 7.773154914319512,
"formula_full": "Na4 Eu4 Ti4 Nb4 O24 F4",
"formula_reduced": "NaEuTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -386.41637078,
"energy_per_atom": -8.782190245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.08037078,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9993352,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.809000Z",
"spacegroup": 95
},
{
"id": "mp-42599",
"created_at": "2022-09-04T14:42:12.227585Z",
"structure_string": "Na4 Y4 Ti4 Nb4 O24 F4\n1.0\n7.335220 0.000000 0.000000\n0.000000 7.335220 0.000000\n0.000000 0.000000 10.368825\nNa Y Ti Nb O F\n4 4 4 4 24 4\ndirect\n0.000000 0.233974 0.500000 Na\n0.000000 0.766026 0.000000 Na\n0.233974 0.000000 0.250000 Na\n0.766026 0.000000 0.750000 Na\n0.500000 0.216296 0.500000 Y\n0.500000 0.783704 0.000000 Y\n0.783704 0.500000 0.750000 Y\n0.216296 0.500000 0.250000 Y\n0.266784 0.500000 0.750000 Ti\n0.500000 0.266784 0.000000 Ti\n0.733216 0.500000 0.250000 Ti\n0.500000 0.733216 0.500000 Ti\n0.739151 0.000000 0.250000 Nb\n0.000000 0.260849 0.000000 Nb\n0.000000 0.739151 0.500000 Nb\n0.260849 0.000000 0.750000 Nb\n0.050914 0.453896 0.866714 O\n0.250991 0.278228 0.075625 O\n0.453950 0.453950 0.875000 O\n0.546104 0.949086 0.383286 O\n0.546050 0.453950 0.125000 O\n0.546050 0.546050 0.375000 O\n0.721772 0.749009 0.174375 O\n0.721772 0.250991 0.325625 O\n0.749009 0.721772 0.575625 O\n0.949086 0.546104 0.366714 O\n0.949086 0.453896 0.133286 O\n0.935586 0.935586 0.375000 O\n0.050914 0.546104 0.633286 O\n0.064414 0.935586 0.625000 O\n0.064414 0.064414 0.875000 O\n0.278228 0.250991 0.674375 O\n0.250991 0.721772 0.424375 O\n0.278228 0.749009 0.825625 O\n0.453896 0.050914 0.883286 O\n0.453950 0.546050 0.625000 O\n0.453896 0.949086 0.616714 O\n0.546104 0.050914 0.116714 O\n0.749009 0.278228 0.924375 O\n0.935586 0.064414 0.125000 O\n0.747279 0.252721 0.625000 F\n0.252721 0.747279 0.125000 F\n0.252721 0.252721 0.375000 F\n0.747279 0.747279 0.875000 F\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Na",
"Y",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "F-Na-Nb-O-Ti-Y",
"density": 4.377278013989206,
"density_atomic": 0.07886727655786521,
"volume": 557.899320483281,
"volume_molar": 7.635791449678795,
"formula_full": "Na4 Y4 Ti4 Nb4 O24 F4",
"formula_reduced": "NaYTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -377.93276428,
"energy_per_atom": -8.589381006363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.59676428000006,
"band_gap": 2.718700000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001518,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.130000Z",
"spacegroup": 91
},
{
"id": "mp-1220722",
"created_at": "2022-09-04T14:47:54.968754Z",
"structure_string": "Na2 Yb2 Ti2 Nb2 O12 F2\n1.0\n-3.593720 3.755330 5.178886\n3.593720 -3.755330 5.178886\n3.593720 3.755330 -5.178886\nNa Yb Ti Nb O F\n2 2 2 2 12 2\ndirect\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.926378 0.176378 0.750000 O\n0.319419 0.569419 0.750000 O\n0.937677 0.579972 0.764514 O\n0.315458 0.173163 0.735486 O\n0.937677 0.173163 0.357705 O\n0.315458 0.579972 0.142295 O\n0.073622 0.823622 0.250000 O\n0.680581 0.430581 0.250000 O\n0.062323 0.420028 0.235486 O\n0.684542 0.826837 0.264514 O\n0.062323 0.826837 0.642295 O\n0.684542 0.420028 0.857705 O\n0.633754 0.883754 0.750000 F\n0.366246 0.116246 0.250000 F\n",
"nsites": 22,
"nelements": 6,
"elements": [
"Na",
"Yb",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "F-Na-Nb-O-Ti-Yb",
"density": 5.36703794381446,
"density_atomic": 0.07869261818304298,
"volume": 279.568789398097,
"volume_molar": 7.652739099355164,
"formula_full": "Na2 Yb2 Ti2 Nb2 O12 F2",
"formula_reduced": "NaYbTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -174.4759493,
"energy_per_atom": -7.930724968181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.3079493,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0011035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.877000Z",
"spacegroup": 74
},
{
"id": "mp-1220733",
"created_at": "2022-09-04T14:44:17.151198Z",
"structure_string": "Na2 Y2 Ti2 Nb2 O12 F2\n1.0\n-3.564021 3.766632 5.153737\n3.564021 -3.766632 5.153737\n3.564021 3.766632 -5.153737\nNa Y Ti Nb O F\n2 2 2 2 12 2\ndirect\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.920675 0.170675 0.750000 O\n0.318667 0.568667 0.750000 O\n0.935758 0.588349 0.767861 O\n0.320488 0.167896 0.732139 O\n0.935758 0.167896 0.347408 O\n0.320488 0.588349 0.152592 O\n0.079325 0.829325 0.250000 O\n0.681333 0.431333 0.250000 O\n0.064242 0.411651 0.232139 O\n0.679512 0.832104 0.267861 O\n0.064242 0.832104 0.652592 O\n0.679512 0.411651 0.847408 O\n0.632769 0.882769 0.750000 F\n0.367231 0.117231 0.250000 F\n",
"nsites": 22,
"nelements": 6,
"elements": [
"Na",
"Y",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "F-Na-Nb-O-Ti-Y",
"density": 4.412190730839634,
"density_atomic": 0.07949631380119987,
"volume": 276.7423915405238,
"volume_molar": 7.575371073254852,
"formula_full": "Na2 Y2 Ti2 Nb2 O12 F2",
"formula_reduced": "NaYTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -188.823818,
"energy_per_atom": -8.582900818181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.655818,
"band_gap": 2.7736,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.059000Z",
"spacegroup": 74
},
{
"id": "mp-42981",
"created_at": "2022-09-04T14:45:24.157337Z",
"structure_string": "Na4 Gd4 Ti4 Nb4 O24 F4\n1.0\n7.355463 0.000000 0.000000\n0.000000 7.355463 0.000000\n0.000000 0.000000 10.410171\nNa Gd Ti Nb O F\n4 4 4 4 24 4\ndirect\n0.769365 0.000000 0.250000 Na\n0.000000 0.769365 0.000000 Na\n0.000000 0.230635 0.500000 Na\n0.230635 0.000000 0.750000 Na\n0.500000 0.783581 0.000000 Gd\n0.216419 0.500000 0.750000 Gd\n0.500000 0.216419 0.500000 Gd\n0.783581 0.500000 0.250000 Gd\n0.500000 0.267112 0.000000 Ti\n0.500000 0.732888 0.500000 Ti\n0.267112 0.500000 0.250000 Ti\n0.732888 0.500000 0.750000 Ti\n0.740295 0.000000 0.750000 Nb\n0.000000 0.740295 0.500000 Nb\n0.000000 0.259705 0.000000 Nb\n0.259705 0.000000 0.250000 Nb\n0.064192 0.935808 0.375000 O\n0.250969 0.723295 0.574019 O\n0.451891 0.946835 0.382951 O\n0.548109 0.053165 0.882951 O\n0.545060 0.454940 0.875000 O\n0.548109 0.946835 0.617049 O\n0.749031 0.276705 0.074019 O\n0.723295 0.749031 0.824019 O\n0.749031 0.723295 0.425981 O\n0.723295 0.250969 0.675981 O\n0.935808 0.935808 0.625000 O\n0.935808 0.064192 0.875000 O\n0.946835 0.451891 0.867049 O\n0.053165 0.451891 0.132951 O\n0.053165 0.548109 0.367049 O\n0.064192 0.064192 0.125000 O\n0.250969 0.276705 0.925981 O\n0.276705 0.250969 0.324019 O\n0.276705 0.749031 0.175981 O\n0.451891 0.053165 0.117049 O\n0.454940 0.545060 0.375000 O\n0.454940 0.454940 0.125000 O\n0.545060 0.545060 0.625000 O\n0.946835 0.548109 0.632951 O\n0.752746 0.752746 0.125000 F\n0.247254 0.247254 0.625000 F\n0.752746 0.247254 0.375000 F\n0.247254 0.752746 0.875000 F\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Na",
"Gd",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "F-Gd-Na-Nb-O-Ti",
"density": 5.141923434970449,
"density_atomic": 0.07812225715337553,
"volume": 563.2197737658279,
"volume_molar": 7.708610810075388,
"formula_full": "Na4 Gd4 Ti4 Nb4 O24 F4",
"formula_reduced": "NaGdTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -408.19267606000005,
"energy_per_atom": -9.27710627409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.85667606,
"band_gap": 2.2615,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9988155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.693000Z",
"spacegroup": 95
},
{
"id": "mp-560581",
"created_at": "2022-09-04T14:43:45.342487Z",
"structure_string": "Li4 Be4 H32 C4 N4 O4 F16\n1.0\n4.920411 0.000000 0.000000\n0.000000 10.132170 0.000000\n0.000000 2.313224 12.466353\nLi Be H C N O F\n4 4 32 4 4 4 16\ndirect\n0.315140 0.853098 0.495860 Li\n0.684860 0.146902 0.504140 Li\n0.815140 0.646902 0.504140 Li\n0.184860 0.353098 0.495860 Li\n0.192631 0.126919 0.368138 Be\n0.692631 0.373081 0.631862 Be\n0.807369 0.873081 0.631862 Be\n0.307369 0.626919 0.368138 Be\n0.756246 0.923820 0.099875 H\n0.935590 0.051767 0.151585 H\n0.243754 0.076180 0.900125 H\n0.385252 0.168334 0.717386 H\n0.572264 0.043761 0.159713 H\n0.956016 0.838841 0.276211 H\n0.778260 0.954703 0.328838 H\n0.900241 0.249485 0.986338 H\n0.427736 0.956239 0.840287 H\n0.885252 0.331666 0.282614 H\n0.456016 0.661159 0.723789 H\n0.278260 0.545297 0.671162 H\n0.736659 0.257578 0.876766 H\n0.256246 0.576180 0.900125 H\n0.543984 0.338841 0.276211 H\n0.564410 0.551767 0.151585 H\n0.263341 0.742422 0.123234 H\n0.927736 0.543761 0.159713 H\n0.114748 0.668334 0.717386 H\n0.599759 0.749485 0.986338 H\n0.743754 0.423820 0.099875 H\n0.435590 0.448233 0.848415 H\n0.236659 0.242422 0.123234 H\n0.043984 0.161159 0.723789 H\n0.221740 0.045297 0.671162 H\n0.721740 0.454703 0.328838 H\n0.064410 0.948233 0.848415 H\n0.400241 0.250515 0.013662 H\n0.763341 0.757578 0.876766 H\n0.099759 0.750515 0.013662 H\n0.614748 0.831666 0.282614 H\n0.072264 0.456239 0.840287 H\n0.759324 0.984961 0.162619 C\n0.240676 0.015039 0.837381 C\n0.740676 0.484961 0.162619 C\n0.259324 0.515039 0.837381 C\n0.721265 0.396156 0.269766 N\n0.278735 0.603844 0.730234 N\n0.778735 0.896156 0.269766 N\n0.221265 0.103844 0.730234 N\n0.714730 0.250222 0.954827 O\n0.285270 0.749778 0.045173 O\n0.785270 0.750222 0.954827 O\n0.214730 0.249778 0.045173 O\n0.693822 0.015482 0.629547 F\n0.743351 0.769974 0.737871 F\n0.256649 0.230026 0.262129 F\n0.683211 0.813002 0.535337 F\n0.756649 0.269974 0.737871 F\n0.624506 0.617941 0.381682 F\n0.183211 0.686998 0.464663 F\n0.875494 0.117941 0.381682 F\n0.306178 0.984518 0.370453 F\n0.375494 0.382059 0.618318 F\n0.124506 0.882059 0.618318 F\n0.243351 0.730026 0.262129 F\n0.316789 0.186998 0.464663 F\n0.806178 0.515482 0.629547 F\n0.816789 0.313002 0.535337 F\n0.193822 0.484518 0.370453 F\n",
"nsites": 68,
"nelements": 7,
"elements": [
"Li",
"Be",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "Be-C-F-H-Li-N-O",
"density": 1.5178787625642614,
"density_atomic": 0.1094121730725346,
"volume": 621.5030566564062,
"volume_molar": 5.504086602875197,
"formula_full": "Li4 Be4 H32 C4 N4 O4 F16",
"formula_reduced": "LiBeH8CNOF4",
"formula_anonymous": "ABCDEF4G8",
"energy": -361.25025887,
"energy_per_atom": -5.3125038069117645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.66625887,
"band_gap": 6.277200000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004067,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.191000Z",
"spacegroup": 14
},
{
"id": "mp-1200250",
"created_at": "2022-09-04T14:42:46.520636Z",
"structure_string": "Na4 Li4 Ni4 P4 O16 F4\n1.0\n11.297374 0.000000 0.000000\n0.000000 5.078519 0.000000\n0.000000 0.031244 6.847585\nNa Li Ni P O F\n4 4 4 4 16 4\ndirect\n0.334891 0.751804 0.490295 Na\n0.834891 0.748196 0.509705 Na\n0.665109 0.248196 0.509705 Na\n0.165109 0.251804 0.490295 Na\n0.418380 0.265990 0.255134 Li\n0.918380 0.234010 0.744866 Li\n0.581620 0.734010 0.744866 Li\n0.081620 0.765990 0.255134 Li\n0.327869 0.734223 0.019693 Ni\n0.827869 0.765777 0.980307 Ni\n0.672131 0.265777 0.980307 Ni\n0.172131 0.234223 0.019693 Ni\n0.081810 0.725617 0.756492 P\n0.581810 0.774383 0.243508 P\n0.918190 0.274383 0.243508 P\n0.418190 0.225617 0.756492 P\n0.375803 0.262568 0.544444 O\n0.875803 0.237432 0.455556 O\n0.624197 0.737432 0.455556 O\n0.124197 0.762568 0.544444 O\n0.170952 0.863275 0.897706 O\n0.670952 0.636725 0.102294 O\n0.829048 0.136725 0.102294 O\n0.329048 0.363275 0.897706 O\n0.426244 0.924736 0.805264 O\n0.926244 0.575264 0.194736 O\n0.573756 0.075264 0.194736 O\n0.073756 0.424736 0.805264 O\n0.541407 0.356634 0.783667 O\n0.041407 0.143366 0.216333 O\n0.458593 0.643366 0.216333 O\n0.958593 0.856634 0.783667 O\n0.286563 0.034979 0.210377 F\n0.786563 0.465021 0.789623 F\n0.713437 0.965021 0.789623 F\n0.213437 0.534979 0.210377 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Na",
"Li",
"Ni",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Na-Ni-O-P",
"density": 3.425180853638053,
"density_atomic": 0.09163269946962227,
"volume": 392.8728522500266,
"volume_molar": 6.572043380645398,
"formula_full": "Na4 Li4 Ni4 P4 O16 F4",
"formula_reduced": "NaLiNiPO4F",
"formula_anonymous": "ABCDEF4",
"energy": -234.81581025,
"energy_per_atom": -6.5226613958333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.81181025,
"band_gap": 4.5594,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9996804,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.843000Z",
"spacegroup": 14
},
{
"id": "mp-1194882",
"created_at": "2022-09-04T14:47:39.037438Z",
"structure_string": "Ba4 Mn4 P4 Cl4 O16 F4\n1.0\n8.710321 0.000000 0.000000\n0.000000 7.346113 0.000000\n0.000000 2.725395 8.640758\nBa Mn P Cl O F\n4 4 4 4 16 4\ndirect\n0.768308 0.041972 0.115416 Ba\n0.268308 0.958028 0.384584 Ba\n0.231692 0.958028 0.884584 Ba\n0.731692 0.041972 0.615416 Ba\n0.998592 0.388677 0.774002 Mn\n0.498592 0.611323 0.725998 Mn\n0.001408 0.611323 0.225998 Mn\n0.501408 0.388677 0.274002 Mn\n0.751450 0.552742 0.987909 P\n0.251450 0.447258 0.512091 P\n0.248550 0.447258 0.012091 P\n0.748550 0.552742 0.487909 P\n0.033843 0.767623 0.672463 Cl\n0.533843 0.232377 0.827537 Cl\n0.966157 0.232377 0.327537 Cl\n0.466157 0.767623 0.172463 Cl\n0.651510 0.411172 0.112044 O\n0.151510 0.588828 0.387956 O\n0.348490 0.588828 0.887956 O\n0.848490 0.411172 0.612044 O\n0.853743 0.417022 0.928781 O\n0.353743 0.582978 0.571219 O\n0.146257 0.582978 0.071219 O\n0.646257 0.417022 0.428781 O\n0.655124 0.686871 0.856070 O\n0.155124 0.313129 0.643930 O\n0.344876 0.313129 0.143930 O\n0.844876 0.686871 0.356070 O\n0.846049 0.683836 0.059313 O\n0.346049 0.316164 0.440687 O\n0.153951 0.316164 0.940687 O\n0.653951 0.683836 0.559313 O\n0.930209 0.091722 0.844240 F\n0.430209 0.908278 0.655760 F\n0.069791 0.908278 0.155760 F\n0.569791 0.091722 0.344240 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Ba",
"Mn",
"P",
"Cl",
"O",
"F"
],
"chemical_system": "Ba-Cl-F-Mn-O-P",
"density": 4.104828031440691,
"density_atomic": 0.06511167891972104,
"volume": 552.8962022986066,
"volume_molar": 9.248940988643456,
"formula_full": "Ba4 Mn4 P4 Cl4 O16 F4",
"formula_reduced": "BaMnPClO4F",
"formula_anonymous": "ABCDEF4",
"energy": -262.72567218,
"energy_per_atom": -7.297935338333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.75767218,
"band_gap": 2.4601,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9995821,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.739000Z",
"spacegroup": 14
}
]
}