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=12194",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=12192",
"results": [
{
"id": "mp-1219604",
"created_at": "2022-09-04T14:47:09.269307Z",
"structure_string": "Rb1 Pr1 Ti1 Nb1 O6 F1\n1.0\n3.863143 0.000000 0.000000\n0.000000 3.901046 0.000000\n0.000000 0.000000 11.282475\nRb Pr Ti Nb O F\n1 1 1 1 6 1\ndirect\n0.500000 0.500000 0.504549 Rb\n0.500000 0.500000 0.999669 Pr\n0.000000 0.000000 0.794928 Ti\n0.000000 0.000000 0.204303 Nb\n0.000000 0.000000 0.644035 O\n0.000000 0.000000 0.364389 O\n0.500000 0.000000 0.835257 O\n0.500000 0.000000 0.163382 O\n0.000000 0.500000 0.160674 O\n0.000000 0.000000 0.996817 O\n0.000000 0.500000 0.831996 F\n",
"nsites": 11,
"nelements": 6,
"elements": [
"Rb",
"Pr",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "F-Nb-O-Pr-Rb-Ti",
"density": 4.708681310829411,
"density_atomic": 0.06469436424231706,
"volume": 170.0302666055851,
"volume_molar": 9.308601808719645,
"formula_full": "Rb1 Pr1 Ti1 Nb1 O6 F1",
"formula_reduced": "RbPrTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -91.21889917,
"energy_per_atom": -8.292627197272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.63489917,
"band_gap": 0.9506,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.45e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.696000Z",
"spacegroup": 25
},
{
"id": "mp-1220995",
"created_at": "2022-09-04T14:45:14.815657Z",
"structure_string": "Na2 Nd2 Ti2 Nb2 O12 F2\n1.0\n-3.613599 3.799198 5.171183\n3.613599 -3.799198 5.171183\n3.613599 3.799198 -5.171183\nNa Nd 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 Nd\n0.000000 0.000000 0.000000 Nd\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\n0.921322 0.171322 0.750000 O\n0.316529 0.566529 0.750000 O\n0.936735 0.582520 0.765306 O\n0.317214 0.171429 0.734694 O\n0.936735 0.171429 0.354216 O\n0.317214 0.582520 0.145784 O\n0.078678 0.828678 0.250000 O\n0.683471 0.433471 0.250000 O\n0.063265 0.417480 0.234694 O\n0.682787 0.828571 0.265306 O\n0.063265 0.828571 0.645784 O\n0.682787 0.417480 0.854216 O\n0.622518 0.872518 0.750000 F\n0.377483 0.127483 0.250000 F\n",
"nsites": 22,
"nelements": 6,
"elements": [
"Na",
"Nd",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "F-Na-Nb-Nd-O-Ti",
"density": 4.946951220620154,
"density_atomic": 0.0774713095379021,
"volume": 283.9760955536283,
"volume_molar": 7.773381908632545,
"formula_full": "Na2 Nd2 Ti2 Nb2 O12 F2",
"formula_reduced": "NaNdTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -185.43659092,
"energy_per_atom": -8.428935950909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.26859092000004,
"band_gap": 2.7682999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000333,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.567000Z",
"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-42897",
"created_at": "2022-09-04T14:42:16.532992Z",
"structure_string": "Na4 Pr4 Ti4 Nb4 O24 F4\n1.0\n7.392591 0.000000 0.000000\n0.000000 7.392591 0.000000\n0.000000 0.000000 10.501838\nNa Pr Ti Nb O F\n4 4 4 4 24 4\ndirect\n0.500000 0.274026 0.000000 Na\n0.500000 0.725974 0.500000 Na\n0.725974 0.500000 0.250000 Na\n0.274026 0.500000 0.750000 Na\n0.000000 0.726296 0.500000 Pr\n0.273704 0.000000 0.750000 Pr\n0.000000 0.273704 0.000000 Pr\n0.726296 0.000000 0.250000 Pr\n0.764875 0.000000 0.750000 Ti\n0.000000 0.235125 0.500000 Ti\n0.235125 0.000000 0.250000 Ti\n0.000000 0.764875 0.000000 Ti\n0.243254 0.500000 0.250000 Nb\n0.500000 0.243254 0.500000 Nb\n0.500000 0.756746 0.000000 Nb\n0.756746 0.500000 0.750000 Nb\n0.558129 0.947079 0.867961 O\n0.751464 0.772324 0.070996 O\n0.958200 0.958200 0.875000 O\n0.052921 0.441871 0.382039 O\n0.041800 0.958200 0.125000 O\n0.041800 0.041800 0.375000 O\n0.248536 0.227676 0.570996 O\n0.227676 0.751464 0.320996 O\n0.227676 0.248536 0.179004 O\n0.248536 0.772324 0.929004 O\n0.441871 0.052921 0.367961 O\n0.437845 0.437845 0.375000 O\n0.441871 0.947079 0.132039 O\n0.562155 0.437845 0.625000 O\n0.558129 0.052921 0.632039 O\n0.562155 0.562155 0.875000 O\n0.772324 0.751464 0.679004 O\n0.751464 0.227676 0.429004 O\n0.772324 0.248536 0.820996 O\n0.947079 0.558129 0.882039 O\n0.958200 0.041800 0.625000 O\n0.947079 0.441871 0.617961 O\n0.052921 0.558129 0.117961 O\n0.437845 0.562155 0.125000 O\n0.738982 0.261018 0.125000 F\n0.261018 0.738982 0.625000 F\n0.738982 0.738982 0.375000 F\n0.261018 0.261018 0.875000 F\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Na",
"Pr",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "F-Na-Nb-O-Pr-Ti",
"density": 4.856839923490317,
"density_atomic": 0.07666444630163059,
"volume": 573.9296652177628,
"volume_molar": 7.85519370518419,
"formula_full": "Na4 Pr4 Ti4 Nb4 O24 F4",
"formula_reduced": "NaPrTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -370.90433848,
"energy_per_atom": -8.429644056363635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.56833848,
"band_gap": 2.811,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.59e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.680000Z",
"spacegroup": 91
},
{
"id": "mp-684861",
"created_at": "2022-09-04T14:46:09.099779Z",
"structure_string": "Na4 Yb4 Ti4 Nb4 O24 F4\n1.0\n7.329455 0.000000 0.000000\n0.000000 7.329455 0.000000\n0.000000 0.000000 10.391084\nNa Yb Ti Nb O F\n4 4 4 4 24 4\ndirect\n0.500000 0.747328 0.500000 Na\n0.500000 0.252672 0.000000 Na\n0.747328 0.500000 0.250000 Na\n0.252672 0.500000 0.750000 Na\n0.000000 0.744239 0.500000 Yb\n0.000000 0.255761 0.000000 Yb\n0.255761 0.000000 0.750000 Yb\n0.744239 0.000000 0.250000 Yb\n0.000000 0.758423 0.000000 Ti\n0.241577 0.000000 0.250000 Ti\n0.758423 0.000000 0.750000 Ti\n0.000000 0.241577 0.500000 Ti\n0.500000 0.241506 0.500000 Nb\n0.500000 0.758494 0.000000 Nb\n0.758494 0.500000 0.750000 Nb\n0.241506 0.500000 0.250000 Nb\n0.554626 0.946685 0.868736 O\n0.765746 0.753410 0.678490 O\n0.950583 0.950583 0.875000 O\n0.053315 0.445374 0.381264 O\n0.049417 0.049417 0.375000 O\n0.049417 0.950583 0.125000 O\n0.246590 0.234254 0.571510 O\n0.246590 0.765746 0.928490 O\n0.234254 0.246590 0.178490 O\n0.445374 0.946685 0.131264 O\n0.445374 0.053315 0.368736 O\n0.441604 0.441604 0.375000 O\n0.558396 0.558396 0.875000 O\n0.554626 0.053315 0.631264 O\n0.558396 0.441604 0.625000 O\n0.753410 0.765746 0.071510 O\n0.765746 0.246590 0.821510 O\n0.753410 0.234254 0.428490 O\n0.950583 0.049417 0.625000 O\n0.946685 0.445374 0.618736 O\n0.946685 0.554626 0.881264 O\n0.053315 0.554626 0.118736 O\n0.234254 0.753410 0.321510 O\n0.441604 0.558396 0.125000 O\n0.242809 0.757191 0.625000 F\n0.757191 0.242809 0.125000 F\n0.757191 0.757191 0.375000 F\n0.242809 0.242809 0.875000 F\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Na",
"Yb",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "F-Na-Nb-O-Ti-Yb",
"density": 5.375874555217658,
"density_atomic": 0.07882218240346836,
"volume": 558.218494570177,
"volume_molar": 7.640159884402049,
"formula_full": "Na4 Yb4 Ti4 Nb4 O24 F4",
"formula_reduced": "NaYbTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -348.98424639,
"energy_per_atom": -7.931460145227273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.64824639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9753906,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.999000Z",
"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-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-43134",
"created_at": "2022-09-04T14:43:55.673328Z",
"structure_string": "Na4 Nd4 Ti4 Nb4 O24 F4\n1.0\n7.378429 0.000000 0.000000\n0.000000 7.378429 0.000000\n0.000000 0.000000 10.475477\nNa Nd Ti Nb O F\n4 4 4 4 24 4\ndirect\n0.500000 0.729606 0.000000 Na\n0.500000 0.270394 0.500000 Na\n0.729606 0.500000 0.750000 Na\n0.270394 0.500000 0.250000 Na\n0.000000 0.725994 0.000000 Nd\n0.274006 0.000000 0.250000 Nd\n0.725994 0.000000 0.750000 Nd\n0.000000 0.274006 0.500000 Nd\n0.764671 0.000000 0.250000 Ti\n0.000000 0.235329 0.000000 Ti\n0.235329 0.000000 0.750000 Ti\n0.000000 0.764671 0.500000 Ti\n0.500000 0.757483 0.500000 Nb\n0.242517 0.500000 0.750000 Nb\n0.500000 0.242517 0.000000 Nb\n0.757483 0.500000 0.250000 Nb\n0.556722 0.948101 0.367710 O\n0.751468 0.773190 0.571739 O\n0.958366 0.958366 0.375000 O\n0.041634 0.041634 0.875000 O\n0.051899 0.443278 0.882290 O\n0.041634 0.958366 0.625000 O\n0.226810 0.248532 0.678261 O\n0.226810 0.751468 0.821739 O\n0.248532 0.226810 0.071739 O\n0.443278 0.051899 0.867710 O\n0.437841 0.437841 0.875000 O\n0.443278 0.948101 0.632290 O\n0.562159 0.437841 0.125000 O\n0.562159 0.562159 0.375000 O\n0.556722 0.051899 0.132290 O\n0.773190 0.751468 0.178261 O\n0.751468 0.226810 0.928261 O\n0.773190 0.248532 0.321739 O\n0.948101 0.556722 0.382290 O\n0.958366 0.041634 0.125000 O\n0.948101 0.443278 0.117710 O\n0.051899 0.556722 0.617710 O\n0.248532 0.773190 0.428261 O\n0.437841 0.562159 0.625000 O\n0.741283 0.258717 0.625000 F\n0.258717 0.741283 0.125000 F\n0.258717 0.258717 0.375000 F\n0.741283 0.741283 0.875000 F\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Na",
"Nd",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "F-Na-Nb-Nd-O-Ti",
"density": 4.926605581951983,
"density_atomic": 0.07715268839111614,
"volume": 570.2976904310498,
"volume_molar": 7.805484015633379,
"formula_full": "Na4 Nd4 Ti4 Nb4 O24 F4",
"formula_reduced": "NaNdTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -371.05547285,
"energy_per_atom": -8.43307892840909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.71947285,
"band_gap": 2.7863,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.865000Z",
"spacegroup": 91
},
{
"id": "mp-1220925",
"created_at": "2022-09-04T14:45:10.713643Z",
"structure_string": "Na2 Pr2 Ti2 Nb2 O12 F2\n1.0\n-3.626994 3.806139 5.178983\n3.626994 -3.806139 5.178983\n3.626994 3.806139 -5.178983\nNa Pr 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 Pr\n0.500000 0.000000 0.500000 Pr\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\n0.422061 0.172061 0.250000 O\n0.815690 0.565690 0.250000 O\n0.437679 0.581437 0.265109 O\n0.816328 0.172571 0.234891 O\n0.437679 0.172571 0.856242 O\n0.816328 0.581437 0.643758 O\n0.577939 0.827939 0.750000 O\n0.184310 0.434310 0.750000 O\n0.562321 0.418563 0.734891 O\n0.183672 0.827429 0.765109 O\n0.562321 0.827429 0.143758 O\n0.183672 0.418563 0.356242 O\n0.119822 0.869822 0.250000 F\n0.880178 0.130178 0.750000 F\n",
"nsites": 22,
"nelements": 6,
"elements": [
"Na",
"Pr",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "F-Na-Nb-O-Pr-Ti",
"density": 4.873562148813891,
"density_atomic": 0.07692840397072369,
"volume": 285.98019540834935,
"volume_molar": 7.828240869642662,
"formula_full": "Na2 Pr2 Ti2 Nb2 O12 F2",
"formula_reduced": "NaPrTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -185.36004698,
"energy_per_atom": -8.425456680909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.19204698,
"band_gap": 2.7726000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003418,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.586000Z",
"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-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-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
}
]
}