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_reduced&page=11476",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=11474",
"results": [
{
"id": "mp-641678",
"created_at": "2022-09-04T14:47:56.402407Z",
"structure_string": "Xe16 F96\n1.0\n6.730049 11.845779 0.000000\n-6.730049 11.845779 0.000000\n0.000000 8.595464 11.781058\nXe F\n16 96\ndirect\n0.768825 0.148980 0.986833 Xe\n0.697150 0.940168 0.787604 Xe\n0.117195 0.628804 0.967922 Xe\n0.468766 0.296138 0.710141 Xe\n0.628804 0.117195 0.467922 Xe\n0.882805 0.371196 0.032078 Xe\n0.703862 0.531234 0.789859 Xe\n0.231175 0.851020 0.013167 Xe\n0.940168 0.697150 0.287604 Xe\n0.302850 0.059832 0.212396 Xe\n0.148980 0.768825 0.486833 Xe\n0.059832 0.302850 0.712396 Xe\n0.371196 0.882805 0.532078 Xe\n0.851020 0.231175 0.513167 Xe\n0.296138 0.468766 0.210141 Xe\n0.531234 0.703862 0.289859 Xe\n0.445579 0.328203 0.229428 F\n0.662498 0.776247 0.178829 F\n0.910089 0.058292 0.884269 F\n0.824485 0.676569 0.445965 F\n0.320212 0.812731 0.307860 F\n0.526910 0.695577 0.159283 F\n0.149865 0.450438 0.024505 F\n0.585978 0.653376 0.416655 F\n0.209346 0.998887 0.393083 F\n0.375997 0.932976 0.635511 F\n0.344264 0.060349 0.443567 F\n0.994648 0.736546 0.558044 F\n0.850135 0.549562 0.975495 F\n0.346624 0.414022 0.083345 F\n0.679788 0.187269 0.692140 F\n0.755137 0.312774 0.021257 F\n0.450438 0.149865 0.524505 F\n0.210422 0.169305 0.739864 F\n0.941708 0.089911 0.615731 F\n0.130591 0.406349 0.703914 F\n0.187269 0.679788 0.192140 F\n0.385953 0.814696 0.887421 F\n0.001113 0.790654 0.106917 F\n0.624003 0.067024 0.364489 F\n0.143452 0.943287 0.902674 F\n0.869409 0.593651 0.296086 F\n0.554421 0.671797 0.770572 F\n0.420696 0.551827 0.104901 F\n0.655736 0.939651 0.556433 F\n0.776247 0.662498 0.678829 F\n0.072865 0.803833 0.872168 F\n0.614047 0.185304 0.112579 F\n0.671797 0.554421 0.270572 F\n0.196167 0.927135 0.627832 F\n0.328203 0.445579 0.729428 F\n0.789578 0.830695 0.260136 F\n0.113935 0.543292 0.169486 F\n0.005352 0.263454 0.441956 F\n0.951969 0.452126 0.619892 F\n0.263454 0.005352 0.941956 F\n0.312774 0.755137 0.521257 F\n0.790654 0.001113 0.606917 F\n0.058292 0.910089 0.384269 F\n0.939651 0.655736 0.056433 F\n0.856548 0.056713 0.097326 F\n0.067024 0.624003 0.864489 F\n0.998887 0.209346 0.893083 F\n0.323431 0.175515 0.054035 F\n0.927135 0.196167 0.127832 F\n0.813863 0.958914 0.816990 F\n0.932976 0.375997 0.135511 F\n0.276016 0.593875 0.845239 F\n0.337502 0.223753 0.821171 F\n0.943287 0.143452 0.402674 F\n0.723984 0.406125 0.154761 F\n0.809437 0.334828 0.595000 F\n0.406349 0.130591 0.203914 F\n0.579304 0.448173 0.895099 F\n0.814696 0.385953 0.387421 F\n0.185304 0.614047 0.612579 F\n0.676569 0.824485 0.945965 F\n0.048031 0.547874 0.380108 F\n0.830695 0.789578 0.760136 F\n0.223753 0.337502 0.321171 F\n0.593875 0.276016 0.345239 F\n0.549562 0.850135 0.475495 F\n0.551827 0.420696 0.604901 F\n0.456708 0.886065 0.330514 F\n0.452126 0.951969 0.119892 F\n0.186137 0.041086 0.183010 F\n0.547874 0.048031 0.880108 F\n0.886065 0.456708 0.830514 F\n0.665172 0.190563 0.905000 F\n0.406125 0.723984 0.654761 F\n0.687226 0.244863 0.478743 F\n0.190563 0.665172 0.405000 F\n0.543292 0.113935 0.669486 F\n0.169305 0.210422 0.239864 F\n0.695577 0.526910 0.659283 F\n0.060349 0.344264 0.943567 F\n0.089911 0.941708 0.115731 F\n0.304423 0.473090 0.340717 F\n0.334828 0.809437 0.095000 F\n0.414022 0.346624 0.583345 F\n0.593651 0.869409 0.796086 F\n0.244863 0.687226 0.978743 F\n0.448173 0.579304 0.395099 F\n0.958914 0.813863 0.316990 F\n0.175515 0.323431 0.554035 F\n0.056713 0.856548 0.597326 F\n0.736546 0.994648 0.058044 F\n0.041086 0.186137 0.683010 F\n0.653376 0.585978 0.916655 F\n0.812731 0.320212 0.807860 F\n0.473090 0.304423 0.840717 F\n0.803833 0.072865 0.372168 F\n",
"nsites": 112,
"nelements": 2,
"elements": [
"Xe",
"F"
],
"chemical_system": "F-Xe",
"density": 3.4692941967995563,
"density_atomic": 0.05962410605020899,
"volume": 1878.4348717226162,
"volume_molar": 10.100177862505483,
"formula_full": "Xe16 F96",
"formula_reduced": "XeF6",
"formula_anonymous": "AB6",
"energy": -271.89455065000004,
"energy_per_atom": -2.4276299165178576,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.54255065,
"band_gap": 2.304,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.885000Z",
"spacegroup": 15
},
{
"id": "mp-27782",
"created_at": "2022-09-04T14:45:28.931446Z",
"structure_string": "Xe2 I2 F14\n1.0\n-3.925474 3.925474 5.632643\n3.925474 -3.925474 5.632643\n3.925474 3.925474 -5.632643\nXe I F\n2 2 14\ndirect\n0.500000 0.000000 0.500000 Xe\n0.000000 0.500000 0.500000 Xe\n0.286592 0.286592 0.000000 I\n0.713408 0.713408 0.000000 I\n0.750954 0.593725 0.344679 F\n0.406275 0.750954 0.157229 F\n0.593725 0.249046 0.842771 F\n0.249046 0.406275 0.655321 F\n0.879527 0.879527 0.000000 F\n0.120473 0.120473 0.000000 F\n0.799867 0.974810 0.294599 F\n0.505268 0.799867 0.825057 F\n0.974810 0.680211 0.174943 F\n0.680211 0.505268 0.705401 F\n0.200133 0.025190 0.705401 F\n0.494732 0.200133 0.174943 F\n0.025190 0.319789 0.825057 F\n0.319789 0.494732 0.294599 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Xe",
"I",
"F"
],
"chemical_system": "F-I-Xe",
"density": 3.742021628463627,
"density_atomic": 0.05184609807974957,
"volume": 347.1813823349336,
"volume_molar": 11.61541752040193,
"formula_full": "Xe2 I2 F14",
"formula_reduced": "XeIF7",
"formula_anonymous": "ABC7",
"energy": -58.497281830000006,
"energy_per_atom": -3.249848990555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.02928183,
"band_gap": 3.0663,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.88e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.347000Z",
"spacegroup": 87
},
{
"id": "mp-23568",
"created_at": "2022-09-04T14:39:39.238073Z",
"structure_string": "Xe4 N8 O8 F32\n1.0\n6.020408 0.000000 0.000000\n0.000000 9.089710 0.000000\n0.000000 0.000000 13.320527\nXe N O F\n4 8 8 32\ndirect\n0.250000 0.287311 0.374295 Xe\n0.750000 0.712689 0.625705 Xe\n0.250000 0.787311 0.125705 Xe\n0.750000 0.212689 0.874295 Xe\n0.750000 0.079456 0.531795 N\n0.750000 0.493600 0.218149 N\n0.250000 0.506400 0.781851 N\n0.750000 0.993600 0.281851 N\n0.250000 0.420544 0.031795 N\n0.750000 0.579456 0.968205 N\n0.250000 0.006400 0.718149 N\n0.250000 0.920544 0.468205 N\n0.250000 0.441160 0.711904 O\n0.750000 0.558840 0.288096 O\n0.250000 0.941160 0.788096 O\n0.750000 0.687580 0.930120 O\n0.250000 0.312420 0.069880 O\n0.750000 0.187580 0.569880 O\n0.750000 0.058840 0.211904 O\n0.250000 0.812420 0.430120 O\n0.533869 0.374345 0.434265 F\n0.033869 0.125655 0.934265 F\n0.966131 0.374345 0.434265 F\n0.466131 0.625655 0.565735 F\n0.526156 0.418926 0.886049 F\n0.026156 0.581074 0.113951 F\n0.973844 0.918926 0.613951 F\n0.533869 0.874345 0.065735 F\n0.473844 0.581074 0.113951 F\n0.973844 0.418926 0.886049 F\n0.026156 0.081074 0.386049 F\n0.526156 0.918926 0.613951 F\n0.532211 0.214335 0.748952 F\n0.032211 0.785665 0.251048 F\n0.967789 0.714335 0.751048 F\n0.467789 0.285665 0.248952 F\n0.467789 0.785665 0.251048 F\n0.967789 0.214335 0.748952 F\n0.032211 0.285665 0.248952 F\n0.532211 0.714335 0.751048 F\n0.966131 0.874345 0.065735 F\n0.466131 0.125655 0.934265 F\n0.250000 0.503223 0.330878 F\n0.750000 0.496777 0.669122 F\n0.250000 0.003223 0.169122 F\n0.750000 0.996777 0.830878 F\n0.250000 0.227814 0.526288 F\n0.750000 0.772186 0.473712 F\n0.250000 0.727814 0.973712 F\n0.750000 0.272186 0.026288 F\n0.473844 0.081074 0.386049 F\n0.033869 0.625655 0.565735 F\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Xe",
"N",
"O",
"F"
],
"chemical_system": "F-N-O-Xe",
"density": 3.1280663118904193,
"density_atomic": 0.07133554517995888,
"volume": 728.949359941374,
"volume_molar": 8.441991639382422,
"formula_full": "Xe4 N8 O8 F32",
"formula_reduced": "XeN2(OF4)2",
"formula_anonymous": "AB2C2D8",
"energy": -210.30797565,
"energy_per_atom": -4.044384147115385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.02797565,
"band_gap": 2.1057,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0088516,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.243000Z",
"spacegroup": 62
},
{
"id": "mp-1199969",
"created_at": "2022-09-04T14:44:28.836360Z",
"structure_string": "Xe4 N4 O8 F20\n1.0\n5.746358 0.000000 0.000000\n0.000000 6.840389 0.000000\n0.000000 4.296030 14.419161\nXe N O F\n4 4 8 20\ndirect\n0.131769 0.329294 0.851069 Xe\n0.368231 0.329294 0.351069 Xe\n0.868231 0.670706 0.148931 Xe\n0.631769 0.670706 0.648931 Xe\n0.004159 0.150320 0.595095 N\n0.495841 0.150320 0.095095 N\n0.995841 0.849680 0.404905 N\n0.504159 0.849680 0.904905 N\n0.911364 0.183725 0.930298 O\n0.588636 0.183725 0.430298 O\n0.088636 0.816275 0.069702 O\n0.411364 0.816275 0.569702 O\n0.178483 0.128285 0.627361 O\n0.321517 0.128285 0.127361 O\n0.821517 0.871715 0.372639 O\n0.678483 0.871715 0.872639 O\n0.921038 0.342708 0.731616 F\n0.578962 0.342708 0.231616 F\n0.078962 0.657292 0.268384 F\n0.421038 0.657292 0.768384 F\n0.928413 0.593164 0.821508 F\n0.571587 0.593164 0.321508 F\n0.071587 0.406836 0.178492 F\n0.428413 0.406836 0.678492 F\n0.235177 0.477488 0.946939 F\n0.264823 0.477488 0.446939 F\n0.764823 0.522512 0.053061 F\n0.735177 0.522512 0.553061 F\n0.413816 0.156799 0.933487 F\n0.086184 0.156799 0.433487 F\n0.586184 0.843201 0.066513 F\n0.913816 0.843201 0.566513 F\n0.207532 0.066296 0.806084 F\n0.292468 0.066296 0.306084 F\n0.792468 0.933704 0.193916 F\n0.707532 0.933704 0.693916 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Xe",
"N",
"O",
"F"
],
"chemical_system": "F-N-O-Xe",
"density": 3.19100976752877,
"density_atomic": 0.06351686150505005,
"volume": 566.7786340031574,
"volume_molar": 9.481168649243157,
"formula_full": "Xe4 N4 O8 F20",
"formula_reduced": "XeNO2F5",
"formula_anonymous": "ABC2D5",
"energy": -132.6038645,
"energy_per_atom": -3.683440680555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.8678645,
"band_gap": 2.0918,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002072,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.789000Z",
"spacegroup": 14
},
{
"id": "mp-1191299",
"created_at": "2022-09-04T14:42:25.743801Z",
"structure_string": "Xe4 N4 O12 F4\n1.0\n9.093056 0.000000 0.000000\n0.000000 4.791037 0.000000\n0.000000 0.134570 9.657978\nXe N O F\n4 4 12 4\ndirect\n0.541777 0.840204 0.779261 Xe\n0.041777 0.159796 0.720739 Xe\n0.458223 0.159796 0.220739 Xe\n0.958223 0.840204 0.279261 Xe\n0.682422 0.518579 0.539786 N\n0.182422 0.481421 0.960214 N\n0.317578 0.481421 0.460214 N\n0.817578 0.518579 0.039786 N\n0.758270 0.330280 0.492390 O\n0.258270 0.669720 0.007610 O\n0.241730 0.669720 0.507610 O\n0.741730 0.330280 0.992390 O\n0.625640 0.715698 0.477910 O\n0.125640 0.284302 0.022090 O\n0.374360 0.284302 0.522090 O\n0.874360 0.715698 0.977910 O\n0.662422 0.488129 0.681931 O\n0.162422 0.511871 0.818069 O\n0.337578 0.511871 0.318069 O\n0.837578 0.488129 0.181931 O\n0.431511 0.173971 0.874155 F\n0.931511 0.826029 0.625845 F\n0.568489 0.826029 0.125845 F\n0.068489 0.173971 0.374155 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Xe",
"N",
"O",
"F"
],
"chemical_system": "F-N-O-Xe",
"density": 3.351397320987875,
"density_atomic": 0.057040804137706395,
"volume": 420.75143159026715,
"volume_molar": 10.557601441700415,
"formula_full": "Xe4 N4 O12 F4",
"formula_reduced": "XeNO3F",
"formula_anonymous": "ABCD3",
"energy": -113.56552383,
"energy_per_atom": -4.73189682625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.47352383,
"band_gap": 2.2512,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.668000Z",
"spacegroup": 14
},
{
"id": "mp-562054",
"created_at": "2022-09-04T14:43:43.360536Z",
"structure_string": "Xe4 O12\n1.0\n5.531315 0.000000 0.000000\n0.000000 6.155030 0.000000\n0.000000 0.000000 8.250162\nXe O\n4 12\ndirect\n0.782952 0.439920 0.347870 Xe\n0.217048 0.939920 0.152130 Xe\n0.717048 0.560080 0.847870 Xe\n0.282952 0.060080 0.652130 Xe\n0.416167 0.176300 0.098408 O\n0.609667 0.641735 0.061011 O\n0.916167 0.323700 0.901592 O\n0.574643 0.949950 0.742709 O\n0.074643 0.550050 0.257291 O\n0.390333 0.141735 0.438989 O\n0.583833 0.676300 0.401592 O\n0.425357 0.449950 0.757291 O\n0.890333 0.358265 0.561011 O\n0.925357 0.050050 0.242709 O\n0.083833 0.823700 0.598408 O\n0.109667 0.858265 0.938989 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Xe",
"O"
],
"chemical_system": "O-Xe",
"density": 4.239816109889231,
"density_atomic": 0.05696379837737081,
"volume": 280.88014591309434,
"volume_molar": 10.571873596112457,
"formula_full": "Xe4 O12",
"formula_reduced": "XeO3",
"formula_anonymous": "AB3",
"energy": -44.21201796,
"energy_per_atom": -2.7632511225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.96801796,
"band_gap": 2.1312,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.304000Z",
"spacegroup": 19
},
{
"id": "mp-27337",
"created_at": "2022-09-04T14:47:29.213913Z",
"structure_string": "Xe2 O4 F4\n1.0\n3.227000 -3.288013 0.000000\n3.227000 3.288013 0.000000\n0.000000 0.000000 8.878887\nXe O F\n2 4 4\ndirect\n0.269604 0.730396 0.750000 Xe\n0.730396 0.269604 0.250000 Xe\n0.667507 0.807071 0.750000 O\n0.332493 0.192929 0.250000 O\n0.807071 0.667507 0.250000 O\n0.192929 0.332493 0.750000 O\n0.751503 0.248497 0.480099 F\n0.248497 0.751503 0.980099 F\n0.751503 0.248497 0.019901 F\n0.248497 0.751503 0.519901 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Xe",
"O",
"F"
],
"chemical_system": "F-O-Xe",
"density": 3.5479481986096544,
"density_atomic": 0.05307365342413015,
"volume": 188.41740401940106,
"volume_molar": 11.34676128638623,
"formula_full": "Xe2 O4 F4",
"formula_reduced": "Xe(OF)2",
"formula_anonymous": "AB2C2",
"energy": -26.79125636,
"energy_per_atom": -2.6791256359999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.19525636,
"band_gap": 2.3888,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008842,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.483000Z",
"spacegroup": 63
},
{
"id": "mp-1187739",
"created_at": "2022-09-04T14:42:59.920006Z",
"structure_string": "Y3\n1.0\n8.730412 -1.800983 0.000000\n8.730412 1.800983 0.000000\n8.358890 0.000000 3.097191\nY\n3\ndirect\n0.000000 0.000000 0.000000 Y\n0.221823 0.221823 0.221823 Y\n0.778177 0.778177 0.778177 Y\n",
"nsites": 3,
"nelements": 1,
"elements": [
"Y"
],
"chemical_system": "Y",
"density": 4.547349702821745,
"density_atomic": 0.030802000098756506,
"volume": 97.39627265701851,
"volume_molar": 19.551135447996824,
"formula_full": "Y3",
"formula_reduced": "Y",
"formula_anonymous": "A",
"energy": -19.39941334,
"energy_per_atom": -6.466471113333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.39941334,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0103771,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.857000Z",
"spacegroup": 166
},
{
"id": "mp-1187717",
"created_at": "2022-09-04T14:42:25.805838Z",
"structure_string": "Y4\n1.0\n1.794548 -3.108248 0.000000\n1.794548 3.108248 0.000000\n0.000000 0.000000 11.595924\nY\n4\ndirect\n0.000000 0.000000 0.000000 Y\n0.333333 0.666667 0.250000 Y\n0.000000 0.000000 0.500000 Y\n0.666667 0.333333 0.750000 Y\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Y"
],
"chemical_system": "Y",
"density": 4.5649216634867065,
"density_atomic": 0.030921025810326838,
"volume": 129.36181433748234,
"volume_molar": 19.47587637273262,
"formula_full": "Y4",
"formula_reduced": "Y",
"formula_anonymous": "A",
"energy": -25.83815292,
"energy_per_atom": -6.45953823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.83815292,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0325619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.798000Z",
"spacegroup": 194
},
{
"id": "mp-9",
"created_at": "2022-09-04T14:39:20.088274Z",
"structure_string": "Y1\n1.0\n0.000000 2.531321 2.531321\n2.531321 0.000000 2.531321\n2.531321 2.531321 0.000000\nY\n1\ndirect\n0.000000 0.000000 0.000000 Y\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Y"
],
"chemical_system": "Y",
"density": 4.551009834796982,
"density_atomic": 0.03082679242677842,
"volume": 32.439314027732784,
"volume_molar": 19.53541152328494,
"formula_full": "Y1",
"formula_reduced": "Y",
"formula_anonymous": "A",
"energy": -6.44250777,
"energy_per_atom": -6.44250777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.44250777,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027099,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.668000Z",
"spacegroup": 225
},
{
"id": "mp-112",
"created_at": "2022-09-04T14:44:20.558165Z",
"structure_string": "Y2\n1.0\n1.829494 -3.168776 0.000000\n1.829494 3.168776 0.000000\n0.000000 0.000000 5.665965\nY\n2\ndirect\n0.333333 0.666667 0.250000 Y\n0.666667 0.333333 0.750000 Y\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Y"
],
"chemical_system": "Y",
"density": 4.494516911194183,
"density_atomic": 0.03044413106310264,
"volume": 65.69410688235865,
"volume_molar": 19.78095793740243,
"formula_full": "Y2",
"formula_reduced": "Y",
"formula_anonymous": "A",
"energy": -12.92584295,
"energy_per_atom": -6.462921475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.92584295,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.7334585,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.344000Z",
"spacegroup": 194
},
{
"id": "mp-1207937",
"created_at": "2022-09-04T14:48:24.986616Z",
"structure_string": "Y40 B28 C40\n1.0\n5.593795 5.721798 0.000000\n-5.593795 5.721798 0.000000\n0.000000 3.402281 23.487513\nY B C\n40 28 40\ndirect\n0.776273 0.826625 0.075557 Y\n0.223727 0.173375 0.924443 Y\n0.173375 0.223727 0.424443 Y\n0.826625 0.776273 0.575557 Y\n0.646354 0.086209 0.181982 Y\n0.353646 0.913791 0.818018 Y\n0.913791 0.353646 0.318018 Y\n0.086209 0.646354 0.681982 Y\n0.374831 0.822364 0.422637 Y\n0.625169 0.177636 0.577363 Y\n0.177636 0.625169 0.077363 Y\n0.822364 0.374831 0.922637 Y\n0.374890 0.027790 0.077523 Y\n0.625110 0.972210 0.922477 Y\n0.972210 0.625110 0.422477 Y\n0.027790 0.374890 0.577523 Y\n0.454909 0.696512 0.181274 Y\n0.545091 0.303488 0.818726 Y\n0.303488 0.545091 0.318726 Y\n0.696512 0.454909 0.681274 Y\n0.708550 0.758164 0.304553 Y\n0.291450 0.241836 0.695447 Y\n0.241836 0.291450 0.195447 Y\n0.758164 0.708550 0.804553 Y\n0.573591 0.424178 0.422985 Y\n0.426409 0.575822 0.577015 Y\n0.575822 0.426409 0.077015 Y\n0.424178 0.573591 0.922985 Y\n0.893683 0.036380 0.681756 Y\n0.106317 0.963620 0.318244 Y\n0.963620 0.106317 0.818244 Y\n0.036380 0.893683 0.181756 Y\n0.772670 0.022009 0.422520 Y\n0.227330 0.977991 0.577480 Y\n0.977991 0.227330 0.077480 Y\n0.022009 0.772670 0.922520 Y\n0.495556 0.155355 0.318381 Y\n0.504444 0.844645 0.681619 Y\n0.844645 0.504444 0.181619 Y\n0.155355 0.495556 0.818381 Y\n0.379185 0.929359 0.249750 B\n0.620815 0.070641 0.750250 B\n0.070641 0.620815 0.250250 B\n0.929359 0.379185 0.749750 B\n0.458563 0.101986 0.480264 B\n0.541437 0.898014 0.519736 B\n0.898014 0.541437 0.019736 B\n0.101986 0.458563 0.980264 B\n0.090792 0.945298 0.020432 B\n0.909208 0.054702 0.979568 B\n0.054702 0.909208 0.479568 B\n0.945298 0.090792 0.520432 B\n0.689468 0.146862 0.020706 B\n0.310532 0.853138 0.979294 B\n0.853138 0.310532 0.479294 B\n0.146862 0.689468 0.520706 B\n0.489429 0.744429 0.019312 B\n0.510571 0.255571 0.980688 B\n0.255571 0.510571 0.480688 B\n0.744429 0.489429 0.519312 B\n0.571804 0.428196 0.250000 B\n0.428196 0.571804 0.750000 B\n0.878320 0.121680 0.250000 B\n0.121680 0.878320 0.750000 B\n0.293444 0.342334 0.024205 B\n0.706556 0.657666 0.975795 B\n0.657666 0.706556 0.475795 B\n0.342334 0.293444 0.524205 B\n0.544707 0.391516 0.192263 C\n0.455293 0.608484 0.807737 C\n0.608484 0.455293 0.307737 C\n0.391516 0.544707 0.692263 C\n0.673586 0.126749 0.083600 C\n0.326414 0.873251 0.916400 C\n0.873251 0.326414 0.416400 C\n0.126749 0.673586 0.583600 C\n0.405821 0.857123 0.307402 C\n0.594179 0.142877 0.692598 C\n0.142877 0.594179 0.192598 C\n0.857123 0.405821 0.807402 C\n0.806824 0.059369 0.307576 C\n0.193176 0.940631 0.692424 C\n0.940631 0.193176 0.192424 C\n0.059369 0.806824 0.807576 C\n0.342481 0.990288 0.191628 C\n0.657519 0.009712 0.808372 C\n0.009712 0.657519 0.308372 C\n0.990288 0.342481 0.691628 C\n0.473634 0.722940 0.082502 C\n0.526366 0.277060 0.917498 C\n0.277060 0.526366 0.417498 C\n0.722940 0.473634 0.582502 C\n0.925767 0.076155 0.583403 C\n0.074233 0.923845 0.416597 C\n0.923845 0.074233 0.916597 C\n0.076155 0.925767 0.083403 C\n0.745494 0.795080 0.181963 C\n0.254506 0.204920 0.818037 C\n0.204920 0.254506 0.318037 C\n0.795080 0.745494 0.681963 C\n0.676106 0.726435 0.412358 C\n0.323894 0.273565 0.587642 C\n0.273565 0.323894 0.087642 C\n0.726435 0.676106 0.912358 C\n0.476811 0.124600 0.417187 C\n0.523189 0.875400 0.582813 C\n0.875400 0.523189 0.082813 C\n0.124600 0.476811 0.917187 C\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Y",
"B",
"C"
],
"chemical_system": "B-C-Y",
"density": 4.7925834369425075,
"density_atomic": 0.0718319503453018,
"volume": 1503.5092250848759,
"volume_molar": 8.383652025388562,
"formula_full": "Y40 B28 C40",
"formula_reduced": "Y10B7C10",
"formula_anonymous": "A7B10C10",
"energy": -860.3167867,
"energy_per_atom": -7.965896173148148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -860.3167867,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0145177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:04.527000Z",
"spacegroup": 15
}
]
}