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=10392",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=10390",
"results": [
{
"id": "mp-1047766",
"created_at": "2022-09-04T14:39:20.301958Z",
"structure_string": "Zn6 Cu6 Bi12 O42\n1.0\n8.332755 0.000000 0.000000\n0.000000 10.410169 -0.893709\n0.000000 -0.540531 11.666240\nZn Cu Bi O\n6 6 12 42\ndirect\n0.460955 0.134958 0.585062 Zn\n0.956414 0.500000 0.750000 Zn\n0.460955 0.865042 0.914938 Zn\n0.043586 0.500000 0.250000 Zn\n0.539045 0.865042 0.414938 Zn\n0.539045 0.134958 0.085062 Zn\n0.907255 0.791660 0.423488 Cu\n0.092745 0.208340 0.576512 Cu\n0.408893 0.500000 0.250000 Cu\n0.907255 0.208340 0.076512 Cu\n0.591107 0.500000 0.750000 Cu\n0.092745 0.791660 0.923488 Cu\n0.211824 0.192454 0.301349 Bi\n0.748472 0.168901 0.364267 Bi\n0.251528 0.168901 0.864267 Bi\n0.788176 0.192454 0.801349 Bi\n0.277856 0.516928 0.976212 Bi\n0.748472 0.831099 0.135733 Bi\n0.722144 0.516928 0.476212 Bi\n0.251528 0.831099 0.635733 Bi\n0.277856 0.483072 0.523788 Bi\n0.722144 0.483072 0.023788 Bi\n0.788176 0.807546 0.698651 Bi\n0.211824 0.807546 0.198651 Bi\n0.722753 0.239216 0.989291 O\n0.766412 0.853470 0.319672 O\n0.865669 0.000000 0.750000 O\n0.926420 0.526875 0.113933 O\n0.405785 0.942175 0.551949 O\n0.939531 0.277688 0.686244 O\n0.355467 0.322899 0.966446 O\n0.073580 0.526875 0.613933 O\n0.754114 0.434840 0.839711 O\n0.405785 0.057825 0.948051 O\n0.754114 0.565160 0.660289 O\n0.468825 0.561437 0.874550 O\n0.990085 0.829589 0.068263 O\n0.060469 0.277688 0.186244 O\n0.644533 0.677101 0.033554 O\n0.355467 0.677101 0.533554 O\n0.939531 0.722312 0.813756 O\n0.594215 0.057825 0.448051 O\n0.277247 0.239216 0.489291 O\n0.531175 0.438563 0.125450 O\n0.443956 0.803575 0.263775 O\n0.245886 0.565160 0.160289 O\n0.009915 0.829589 0.568263 O\n0.245886 0.434840 0.339711 O\n0.926420 0.473125 0.386067 O\n0.531175 0.561437 0.374550 O\n0.073580 0.473125 0.886067 O\n0.556044 0.803575 0.763775 O\n0.556044 0.196425 0.736225 O\n0.009915 0.170411 0.931737 O\n0.060469 0.722312 0.313756 O\n0.722753 0.760784 0.510709 O\n0.134331 0.000000 0.250000 O\n0.233588 0.853470 0.819672 O\n0.594215 0.942175 0.051949 O\n0.990085 0.170411 0.431737 O\n0.277247 0.760784 0.010709 O\n0.766412 0.146530 0.180328 O\n0.468825 0.438563 0.625450 O\n0.644533 0.322899 0.466446 O\n0.233588 0.146530 0.680328 O\n0.443956 0.196425 0.236225 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"Bi",
"O"
],
"chemical_system": "Bi-Cu-O-Zn",
"density": 6.513000685431071,
"density_atomic": 0.0654783245617719,
"volume": 1007.9671470172691,
"volume_molar": 9.197151576960014,
"formula_full": "Zn6 Cu6 Bi12 O42",
"formula_reduced": "ZnCuBi2O7",
"formula_anonymous": "ABC2D7",
"energy": -361.49871803,
"energy_per_atom": -5.477253303484849,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.64471803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7998592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.714000Z",
"spacegroup": 13
},
{
"id": "mp-1337756",
"created_at": "2022-09-04T14:39:12.943518Z",
"structure_string": "Ca12 Ge12 Sb8 O48\n1.0\n-6.509553 6.509553 6.509553\n6.509553 -6.509553 6.509553\n6.509553 6.509553 -6.509553\nCa Ge Sb O\n12 12 8 48\ndirect\n0.250000 0.875000 0.625000 Ca\n0.750000 0.625000 0.875000 Ca\n0.625000 0.875000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.250000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.750000 0.125000 0.375000 Ca\n0.250000 0.375000 0.125000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.125000 0.250000 0.375000 Ca\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.407966 0.802990 0.780812 O\n0.872847 0.395025 0.092034 O\n0.104975 0.977822 0.697010 O\n0.522178 0.627153 0.719188 O\n0.697010 0.092034 0.719188 O\n0.627153 0.719188 0.522178 O\n0.627153 0.407966 0.104975 O\n0.719188 0.522178 0.627153 O\n0.802990 0.522178 0.395025 O\n0.977822 0.780812 0.872847 O\n0.780812 0.872847 0.977822 O\n0.719188 0.697010 0.092034 O\n0.407966 0.104975 0.627153 O\n0.395025 0.802990 0.522178 O\n0.092034 0.719188 0.697010 O\n0.104975 0.627153 0.407966 O\n0.522178 0.395025 0.802990 O\n0.092034 0.872847 0.395025 O\n0.977822 0.697010 0.104975 O\n0.197010 0.477822 0.604975 O\n0.697010 0.104975 0.977822 O\n0.780812 0.407966 0.802990 O\n0.395025 0.092034 0.872847 O\n0.872847 0.977822 0.780812 O\n0.592034 0.197010 0.219188 O\n0.127153 0.604975 0.907966 O\n0.895025 0.022178 0.302990 O\n0.477822 0.372847 0.280812 O\n0.302990 0.907966 0.280812 O\n0.372847 0.280812 0.477822 O\n0.372847 0.592034 0.895025 O\n0.280812 0.477822 0.372847 O\n0.127153 0.022178 0.219188 O\n0.604975 0.907966 0.127153 O\n0.219188 0.592034 0.197010 O\n0.197010 0.219188 0.592034 O\n0.302990 0.895025 0.022178 O\n0.022178 0.302990 0.895025 O\n0.907966 0.127153 0.604975 O\n0.477822 0.604975 0.197010 O\n0.895025 0.372847 0.592034 O\n0.907966 0.280812 0.302990 O\n0.604975 0.197010 0.477822 O\n0.592034 0.895025 0.372847 O\n0.280812 0.302990 0.907966 O\n0.219188 0.127153 0.022178 O\n0.022178 0.219188 0.127153 O\n0.802990 0.780812 0.407966 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Ge",
"Sb",
"O"
],
"chemical_system": "Ca-Ge-O-Sb",
"density": 4.657464529613607,
"density_atomic": 0.07250642522525999,
"volume": 1103.350492752322,
"volume_molar": 8.305664968712303,
"formula_full": "Ca12 Ge12 Sb8 O48",
"formula_reduced": "Ca3Ge3(SbO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -544.7854066,
"energy_per_atom": -6.8098175825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.8094066,
"band_gap": 2.2547999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011746,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.856000Z",
"spacegroup": 230
},
{
"id": "mp-776370",
"created_at": "2022-09-04T14:39:12.970862Z",
"structure_string": "Ag12 Ir4 O16\n1.0\n7.421629 0.000000 0.000000\n0.000000 7.421629 0.000000\n0.000000 0.000000 8.268714\nAg Ir O\n12 4 16\ndirect\n0.000000 0.179288 0.000000 Ag\n0.000000 0.756352 0.000000 Ag\n0.000000 0.243648 0.500000 Ag\n0.000000 0.820712 0.500000 Ag\n0.199509 0.500000 0.250000 Ag\n0.179288 0.000000 0.750000 Ag\n0.243648 0.000000 0.250000 Ag\n0.500000 0.199509 0.500000 Ag\n0.500000 0.800491 0.000000 Ag\n0.756352 0.000000 0.750000 Ag\n0.820712 0.000000 0.250000 Ag\n0.800491 0.500000 0.750000 Ag\n0.278544 0.500000 0.750000 Ir\n0.500000 0.278544 0.000000 Ir\n0.500000 0.721456 0.500000 Ir\n0.721456 0.500000 0.250000 Ir\n0.089042 0.316551 0.741991 O\n0.089042 0.683449 0.758009 O\n0.312055 0.473810 0.987408 O\n0.312055 0.526190 0.512592 O\n0.316551 0.089042 0.008009 O\n0.316551 0.910958 0.491991 O\n0.473810 0.312055 0.762592 O\n0.473810 0.687945 0.737408 O\n0.526190 0.312055 0.237408 O\n0.526190 0.687945 0.262592 O\n0.683449 0.910958 0.508009 O\n0.683449 0.089042 0.991991 O\n0.687945 0.473810 0.012592 O\n0.687945 0.526190 0.487408 O\n0.910958 0.316551 0.258009 O\n0.910958 0.683449 0.241991 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ag",
"Ir",
"O"
],
"chemical_system": "Ag-Ir-O",
"density": 8.456004964274848,
"density_atomic": 0.07026087053304877,
"volume": 455.44553828077153,
"volume_molar": 8.571116062627421,
"formula_full": "Ag12 Ir4 O16",
"formula_reduced": "Ag3IrO4",
"formula_anonymous": "AB3C4",
"energy": -168.81618021999998,
"energy_per_atom": -5.275505631874999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.82418022,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6313663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.763000Z",
"spacegroup": 91
},
{
"id": "mp-1238797",
"created_at": "2022-09-04T14:39:20.306300Z",
"structure_string": "Mo1 S2\n1.0\n1.599702 -2.770766 0.000000\n1.599702 2.770766 0.000000\n0.000000 0.000000 6.493522\nMo S\n1 2\ndirect\n0.000000 0.000000 0.500000 Mo\n0.333333 0.666667 0.255737 S\n0.666667 0.333333 0.744263 S\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Mo",
"S"
],
"chemical_system": "Mo-S",
"density": 4.617530714529268,
"density_atomic": 0.05211611158142366,
"volume": 57.5637726792596,
"volume_molar": 11.555238058371454,
"formula_full": "Mo1 S2",
"formula_reduced": "MoS2",
"formula_anonymous": "AB2",
"energy": -21.88922314,
"energy_per_atom": -7.296407713333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.88322314,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.905000Z",
"spacegroup": 164
},
{
"id": "mp-1036393",
"created_at": "2022-09-04T14:39:12.991216Z",
"structure_string": "Ca1 Mg14 Cu1 O16\n1.0\n4.323214 0.000000 0.000000\n0.000000 8.508638 0.000000\n0.000000 0.000000 8.668810\nCa Mg Cu O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.742363 0.000000 Mg\n0.500000 0.257637 0.000000 Mg\n0.500000 0.748475 0.500000 Mg\n0.500000 0.251525 0.500000 Mg\n0.500000 0.000000 0.744027 Mg\n0.500000 0.500000 0.749759 Mg\n0.500000 0.000000 0.255973 Mg\n0.500000 0.500000 0.250241 Mg\n0.000000 0.744949 0.745524 Mg\n0.000000 0.255051 0.745524 Mg\n0.000000 0.744949 0.254476 Mg\n0.000000 0.255051 0.254476 Mg\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.737813 O\n0.000000 0.500000 0.738325 O\n0.000000 0.000000 0.262187 O\n0.000000 0.500000 0.261675 O\n0.500000 0.749609 0.750879 O\n0.500000 0.250391 0.750879 O\n0.500000 0.749609 0.249121 O\n0.500000 0.250391 0.249121 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.733674 0.000000 O\n0.000000 0.266326 0.000000 O\n0.000000 0.749131 0.500000 O\n0.000000 0.250869 0.500000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-Mg-O",
"density": 3.6445939160130503,
"density_atomic": 0.10035146413484311,
"volume": 318.87925378947466,
"volume_molar": 6.001049224262437,
"formula_full": "Ca1 Mg14 Cu1 O16",
"formula_reduced": "CaMg14CuO16",
"formula_anonymous": "ABC14D16",
"energy": -200.20768582,
"energy_per_atom": -6.256490181875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.21568582,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0016072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.857000Z",
"spacegroup": 47
},
{
"id": "mp-1186627",
"created_at": "2022-09-04T14:39:13.002474Z",
"structure_string": "Pm1 Pr1 Hg2\n1.0\n0.000000 3.838869 3.838869\n3.838869 0.000000 3.838869\n3.838869 3.838869 0.000000\nPm Pr Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Pr\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Pr",
"Hg"
],
"chemical_system": "Hg-Pm-Pr",
"density": 10.083733690757253,
"density_atomic": 0.035352499025753104,
"volume": 113.14617382737596,
"volume_molar": 17.03455463109715,
"formula_full": "Pm1 Pr1 Hg2",
"formula_reduced": "PmPrHg2",
"formula_anonymous": "ABC2",
"energy": -12.02640378,
"energy_per_atom": -3.006600945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.02640378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7059257,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.952000Z",
"spacegroup": 225
},
{
"id": "mp-1235016",
"created_at": "2022-09-04T14:39:23.854712Z",
"structure_string": "Li1 Cr2 O4\n1.0\n0.000000 0.000000 2.925933\n5.069804 -0.543012 0.000000\n-0.543012 5.069804 0.000000\nLi Cr O\n1 2 4\ndirect\n0.000000 0.294508 0.705492 Li\n0.500000 0.576783 0.423217 Cr\n0.000000 0.980472 0.019528 Cr\n0.500000 0.143667 0.856333 O\n0.500000 0.807928 0.192072 O\n0.000000 0.315862 0.313664 O\n0.000000 0.686336 0.684138 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.9073260927231224,
"density_atomic": 0.0941591041349594,
"volume": 74.34225361752395,
"volume_molar": 6.395707367147835,
"formula_full": "Li1 Cr2 O4",
"formula_reduced": "LiCr2O4",
"formula_anonymous": "AB2C4",
"energy": -55.28150596,
"energy_per_atom": -7.897357994285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.53550596,
"band_gap": 0.0840999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0010354,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.970000Z",
"spacegroup": 38
},
{
"id": "mp-1186458",
"created_at": "2022-09-04T14:39:20.313725Z",
"structure_string": "Pa1 In1 Ru2\n1.0\n0.000000 3.347182 3.347182\n3.347182 0.000000 3.347182\n3.347182 3.347182 0.000000\nPa In Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pa\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pa",
"In",
"Ru"
],
"chemical_system": "In-Pa-Ru",
"density": 12.132682368598937,
"density_atomic": 0.0533325087829978,
"volume": 75.00115954183623,
"volume_molar": 11.291688498103872,
"formula_full": "Pa1 In1 Ru2",
"formula_reduced": "PaInRu2",
"formula_anonymous": "ABC2",
"energy": -32.29676118,
"energy_per_atom": -8.074190295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.29676118,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001273,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.279000Z",
"spacegroup": 225
},
{
"id": "mp-1228991",
"created_at": "2022-09-04T14:39:14.422879Z",
"structure_string": "As3 Pd4 Pb1\n1.0\n-1.967568 -3.408597 0.000000\n3.701688 0.134600 -6.091986\n5.435808 -3.139397 0.000000\nAs Pd Pb\n3 4 1\ndirect\n0.374955 0.750000 0.941215 As\n0.166157 0.332577 0.502506 As\n0.583580 0.167423 0.085082 As\n0.751014 0.502726 0.178191 Pd\n0.219085 0.437685 0.846022 Pd\n0.531400 0.062315 0.533707 Pd\n0.998289 0.997274 0.930916 Pd\n0.875519 0.750000 0.482361 Pb\n",
"nsites": 8,
"nelements": 3,
"elements": [
"As",
"Pd",
"Pb"
],
"chemical_system": "As-Pb-Pd",
"density": 9.462475908721666,
"density_atomic": 0.05315427727667525,
"volume": 150.50529157529337,
"volume_molar": 11.329550637390735,
"formula_full": "As3 Pd4 Pb1",
"formula_reduced": "As3Pd4Pb",
"formula_anonymous": "AB3C4",
"energy": -41.11444956,
"energy_per_atom": -5.139306195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.11444956,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029524,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.884000Z",
"spacegroup": 44
},
{
"id": "mp-1028035",
"created_at": "2022-09-04T14:39:14.423400Z",
"structure_string": "La1 Y1 Mg14\n1.0\n6.695239 0.000000 0.000000\n-3.347620 5.798247 0.000000\n-0.000000 0.000000 10.326489\nLa Y Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 La\n0.166667 0.333333 0.125000 Y\n0.171529 0.835764 0.125000 Mg\n0.173093 0.836546 0.625000 Mg\n0.664236 0.328471 0.125000 Mg\n0.663454 0.326907 0.625000 Mg\n0.664236 0.835764 0.125000 Mg\n0.663454 0.836546 0.625000 Mg\n0.337660 0.162340 0.372743 Mg\n0.337660 0.162340 0.877257 Mg\n0.337660 0.675320 0.372743 Mg\n0.337660 0.675320 0.877257 Mg\n0.824680 0.162340 0.372743 Mg\n0.824680 0.162340 0.877257 Mg\n0.833333 0.666667 0.376452 Mg\n0.833333 0.666667 0.873548 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"La",
"Y",
"Mg"
],
"chemical_system": "La-Mg-Y",
"density": 2.3531202590405425,
"density_atomic": 0.03991209267024501,
"volume": 400.8810094773159,
"volume_molar": 15.088511669270565,
"formula_full": "La1 Y1 Mg14",
"formula_reduced": "LaYMg14",
"formula_anonymous": "ABC14",
"energy": -33.60439801,
"energy_per_atom": -2.100274875625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.60439801,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002538,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.864000Z",
"spacegroup": 187
},
{
"id": "mp-776331",
"created_at": "2022-09-04T14:39:23.854763Z",
"structure_string": "Zr5 N5 O2\n1.0\n1.557686 5.301742 0.000000\n-1.557686 5.301742 0.000000\n0.000000 2.490674 8.916948\nZr N O\n5 5 2\ndirect\n0.121004 0.121004 0.071103 Zr\n0.706524 0.706524 0.690280 Zr\n0.301170 0.301170 0.307348 Zr\n0.895946 0.895946 0.918054 Zr\n0.004206 0.004206 0.495377 Zr\n0.513032 0.513032 0.988247 N\n0.660437 0.660437 0.442120 N\n0.744900 0.744900 0.143015 N\n0.271895 0.271895 0.847995 N\n0.347336 0.347336 0.551014 N\n0.051347 0.051347 0.707179 O\n0.960123 0.960123 0.281815 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 6.292990557946574,
"density_atomic": 0.08147727769872495,
"volume": 147.28032574151393,
"volume_molar": 7.391190439950402,
"formula_full": "Zr5 N5 O2",
"formula_reduced": "Zr5N5O2",
"formula_anonymous": "A2B5C5",
"energy": -120.80585475,
"energy_per_atom": -10.067154562499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.62685475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.593000Z",
"spacegroup": 8
},
{
"id": "mp-1048765",
"created_at": "2022-09-04T14:39:14.430668Z",
"structure_string": "Mg2 Sb4 O12\n1.0\n5.215519 0.000000 0.000000\n0.000000 5.428868 0.000000\n0.000000 0.000000 7.574682\nMg Sb O\n2 4 12\ndirect\n0.520138 0.320830 0.500000 Mg\n0.020138 0.679170 0.000000 Mg\n0.502587 0.757767 0.749203 Sb\n0.002587 0.242233 0.750797 Sb\n0.002587 0.242233 0.249203 Sb\n0.502587 0.757767 0.250797 Sb\n0.672652 0.072777 0.315874 O\n0.172652 0.927223 0.184126 O\n0.801003 0.542823 0.687875 O\n0.301003 0.457177 0.812125 O\n0.301003 0.457177 0.187875 O\n0.801003 0.542823 0.312125 O\n0.172652 0.927223 0.815874 O\n0.672652 0.072777 0.684126 O\n0.140833 0.211599 0.500000 O\n0.640833 0.788401 0.000000 O\n0.396811 0.690952 0.500000 O\n0.896811 0.309048 0.000000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mg",
"Sb",
"O"
],
"chemical_system": "Mg-O-Sb",
"density": 5.633731108941034,
"density_atomic": 0.08392692012724502,
"volume": 214.47230486606045,
"volume_molar": 7.175457827916939,
"formula_full": "Mg2 Sb4 O12",
"formula_reduced": "Mg(SbO3)2",
"formula_anonymous": "AB2C6",
"energy": -116.62736893,
"energy_per_atom": -6.479298273888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.38336893,
"band_gap": 1.5252,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.269000Z",
"spacegroup": 31
}
]
}