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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=1750",
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"results": [
{
"id": "mp-801339",
"created_at": "2022-09-04T14:45:18.085383Z",
"structure_string": "Li4 V4 O2 F12\n1.0\n6.437818 0.000000 0.000000\n-2.055729 6.334965 0.000000\n-0.893276 -3.297810 6.730430\nLi V O F\n4 4 2 12\ndirect\n0.334460 0.531130 0.117827 Li\n0.087450 0.536374 0.814622 Li\n0.912550 0.463626 0.185378 Li\n0.665540 0.468870 0.882173 Li\n0.203633 0.579664 0.568157 V\n0.336188 0.796001 0.270044 V\n0.663812 0.203999 0.729956 V\n0.796367 0.420336 0.431843 V\n0.099899 0.594280 0.388788 O\n0.900101 0.405720 0.611212 O\n0.116556 0.093536 0.337141 F\n0.331261 0.562504 0.746055 F\n0.363430 0.080997 0.794633 F\n0.269178 0.304227 0.062839 F\n0.191658 0.764113 0.112638 F\n0.504875 0.716649 0.492045 F\n0.495125 0.283351 0.507955 F\n0.808342 0.235887 0.887362 F\n0.730822 0.695773 0.937161 F\n0.636570 0.919003 0.205367 F\n0.668739 0.437496 0.253945 F\n0.883444 0.906464 0.662859 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"V",
"O",
"F"
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"chemical_system": "F-Li-O-V",
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"density_atomic": 0.0801487870935334,
"volume": 274.48949382510386,
"volume_molar": 7.513701677072392,
"formula_full": "Li4 V4 O2 F12",
"formula_reduced": "Li2V2OF6",
"formula_anonymous": "AB2C2D6",
"energy": -89.42992346,
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"energy_uncorrected": -75.71192346,
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"updated_at": "2021-11-28T01:36:59.287000Z",
"spacegroup": 2
},
{
"id": "mp-608595",
"created_at": "2022-09-04T14:44:18.503803Z",
"structure_string": "Na4 Br4 O12\n1.0\n7.536800 0.010062 0.018860\n0.015384 7.749270 0.000724\n0.020717 0.005765 7.387394\nNa Br O\n4 4 12\ndirect\n0.629060 0.460744 0.898716 Na\n0.369710 0.961567 0.602124 Na\n0.870374 0.539698 0.396867 Na\n0.129604 0.039150 0.102781 Na\n0.136218 0.646456 0.880861 Br\n0.366392 0.352370 0.381400 Br\n0.867194 0.147630 0.617451 Br\n0.633957 0.853749 0.119572 Br\n0.281828 0.137300 0.362443 O\n0.973335 0.330189 0.160189 O\n0.895920 0.290840 0.013582 O\n0.400372 0.205861 0.989179 O\n0.100845 0.794837 0.489083 O\n0.593862 0.700066 0.507251 O\n0.217910 0.862623 0.863313 O\n0.782997 0.363322 0.637317 O\n0.026135 0.829191 0.339378 O\n0.531138 0.675192 0.665067 O\n0.473531 0.170753 0.838097 O\n0.719622 0.638463 0.135328 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Br",
"O"
],
"chemical_system": "Br-Na-O",
"density": 2.322952866715489,
"density_atomic": 0.046354849810071166,
"volume": 431.4543156098146,
"volume_molar": 12.991393100558847,
"formula_full": "Na4 Br4 O12",
"formula_reduced": "NaBrO3",
"formula_anonymous": "ABC3",
"energy": -81.30196171,
"energy_per_atom": -4.0650980855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -79.36996171,
"band_gap": 0.0807999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9975044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.830000Z",
"spacegroup": 4
},
{
"id": "mp-1229012",
"created_at": "2022-09-04T14:43:58.753980Z",
"structure_string": "Ag1 Pd1\n1.0\n4.733684 -1.435646 0.000000\n4.733684 1.435646 0.000000\n4.298277 0.000000 2.448196\nAg Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ag",
"Pd"
],
"chemical_system": "Ag-Pd",
"density": 10.69361505301019,
"density_atomic": 0.06010452755190154,
"volume": 33.27536346197809,
"volume_molar": 10.019446130409648,
"formula_full": "Ag1 Pd1",
"formula_reduced": "AgPd",
"formula_anonymous": "AB",
"energy": -8.13020257,
"energy_per_atom": -4.065101285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.13020257,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.17e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.928000Z",
"spacegroup": 166
},
{
"id": "mp-568524",
"created_at": "2022-09-04T14:45:08.723947Z",
"structure_string": "Cu15 Sn12\n1.0\n3.701355 6.418347 0.000000\n-3.701355 6.418347 0.000000\n0.000000 0.058878 10.308921\nCu Sn\n15 12\ndirect\n0.678477 0.321523 0.000000 Cu\n0.020677 0.996343 0.376850 Cu\n0.003657 0.979323 0.623150 Cu\n0.003849 0.011405 0.125766 Cu\n0.988595 0.996151 0.874234 Cu\n0.027614 0.314302 0.250218 Cu\n0.685698 0.972386 0.749782 Cu\n0.339049 0.313249 0.377216 Cu\n0.686751 0.660951 0.622784 Cu\n0.353821 0.314005 0.125791 Cu\n0.685995 0.646179 0.874209 Cu\n0.702165 0.619107 0.125783 Cu\n0.380893 0.297835 0.874217 Cu\n0.704772 0.632386 0.376524 Cu\n0.367614 0.295228 0.623476 Cu\n0.321804 0.678196 0.000000 Sn\n0.348011 0.651989 0.500000 Sn\n0.377184 0.949275 0.249254 Sn\n0.050725 0.622816 0.750746 Sn\n0.686083 0.956116 0.018840 Sn\n0.043884 0.313917 0.981160 Sn\n0.687125 0.975453 0.480519 Sn\n0.024547 0.312875 0.519481 Sn\n0.661391 0.320964 0.268440 Sn\n0.679036 0.338609 0.731560 Sn\n0.029414 0.671131 0.249367 Sn\n0.328869 0.970586 0.750633 Sn\n",
"nsites": 27,
"nelements": 2,
"elements": [
"Cu",
"Sn"
],
"chemical_system": "Cu-Sn",
"density": 8.060850023941763,
"density_atomic": 0.05512347951043069,
"volume": 489.8094285737342,
"volume_molar": 10.924819720171087,
"formula_full": "Cu15 Sn12",
"formula_reduced": "Cu5Sn4",
"formula_anonymous": "A4B5",
"energy": -109.75778584,
"energy_per_atom": -4.06510317925926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.75778584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001893,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.807000Z",
"spacegroup": 5
},
{
"id": "mp-1185316",
"created_at": "2022-09-04T14:43:55.167939Z",
"structure_string": "Li1 Ga2 Co1\n1.0\n0.000000 2.946094 2.946094\n2.946094 0.000000 2.946094\n2.946094 2.946094 0.000000\nLi Ga Co\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Ga\n0.750000 0.750000 0.750000 Ga\n0.500000 0.500000 0.500000 Co\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Li",
"density": 6.666700899702628,
"density_atomic": 0.07821502650862394,
"volume": 51.1410681368108,
"volume_molar": 7.699467773415639,
"formula_full": "Li1 Ga2 Co1",
"formula_reduced": "LiGa2Co",
"formula_anonymous": "ABC2",
"energy": -16.26145343,
"energy_per_atom": -4.0653633575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.26145343,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001252,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.842000Z",
"spacegroup": 225
},
{
"id": "mp-21319",
"created_at": "2022-09-04T14:40:55.836608Z",
"structure_string": "Ce3 Tl1 C1\n1.0\n5.862354 0.000000 0.000000\n0.000000 5.862354 0.000000\n0.000000 0.000000 5.862354\nCe Tl C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Tl",
"C"
],
"chemical_system": "C-Ce-Tl",
"density": 5.248032005932487,
"density_atomic": 0.024817263085859256,
"volume": 201.47265968457953,
"volume_molar": 24.265934318242305,
"formula_full": "Ce3 Tl1 C1",
"formula_reduced": "Ce3TlC",
"formula_anonymous": "ABC3",
"energy": -20.32705466,
"energy_per_atom": -4.065410932000001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -20.32705466,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.9385982,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.843000Z",
"spacegroup": 221
},
{
"id": "mp-997046",
"created_at": "2022-09-04T14:48:15.469492Z",
"structure_string": "Au2 Cl2 O4\n1.0\n3.432030 0.000000 0.000000\n0.000000 4.459390 0.000000\n0.000000 2.120120 11.796190\nAu Cl O\n2 2 4\ndirect\n0.250000 0.866280 0.072800 Au\n0.750000 0.133720 0.927200 Au\n0.750000 0.630480 0.201580 Cl\n0.250000 0.369520 0.798420 Cl\n0.250000 0.143760 0.434170 O\n0.750000 0.136690 0.549770 O\n0.750000 0.856240 0.565830 O\n0.250000 0.863310 0.450230 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Au",
"Cl",
"O"
],
"chemical_system": "Au-Cl-O",
"density": 4.86409921740735,
"density_atomic": 0.04431203517174059,
"volume": 180.5378599514629,
"volume_molar": 13.590305064210956,
"formula_full": "Au2 Cl2 O4",
"formula_reduced": "AuClO2",
"formula_anonymous": "ABC2",
"energy": -32.52337102,
"energy_per_atom": -4.0654213775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -30.65137102,
"band_gap": 0.8831,
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"total_magnetization": 0.0001994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:43.618000Z",
"spacegroup": 11
},
{
"id": "mp-978289",
"created_at": "2022-09-04T14:45:26.366345Z",
"structure_string": "Mg3 Np1\n1.0\n0.000000 3.664666 3.664666\n3.664666 0.000000 3.664666\n3.664666 3.664666 0.000000\nMg Np\n3 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Np\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Np"
],
"chemical_system": "Mg-Np",
"density": 5.228275951683173,
"density_atomic": 0.04063748282469673,
"volume": 98.43129352414192,
"volume_molar": 14.819177619781478,
"formula_full": "Mg3 Np1",
"formula_reduced": "Mg3Np",
"formula_anonymous": "AB3",
"energy": -16.26191248,
"energy_per_atom": -4.06547812,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:00.264000Z",
"spacegroup": 225
},
{
"id": "mp-1209518",
"created_at": "2022-09-04T14:45:05.958164Z",
"structure_string": "Rb8 Sm4 Br20\n1.0\n8.811310 0.000000 0.000000\n0.000000 9.312160 0.000000\n0.000000 0.000000 14.156645\nRb Sm Br\n8 4 20\ndirect\n0.945846 0.004394 0.827529 Rb\n0.054154 0.995606 0.172471 Rb\n0.445846 0.995606 0.672471 Rb\n0.054154 0.504394 0.172471 Rb\n0.554154 0.004394 0.327529 Rb\n0.945846 0.495606 0.827529 Rb\n0.554154 0.495606 0.327529 Rb\n0.445846 0.504394 0.672471 Rb\n0.926449 0.750000 0.504000 Sm\n0.073551 0.250000 0.496000 Sm\n0.426449 0.250000 0.996000 Sm\n0.573551 0.750000 0.004000 Sm\n0.117217 0.750000 0.671634 Br\n0.882783 0.250000 0.328366 Br\n0.617217 0.250000 0.828366 Br\n0.382783 0.750000 0.171634 Br\n0.840115 0.042912 0.571952 Br\n0.159885 0.957088 0.428048 Br\n0.340115 0.957088 0.928048 Br\n0.159885 0.542912 0.428048 Br\n0.659885 0.042912 0.071952 Br\n0.840115 0.457088 0.571952 Br\n0.659885 0.457088 0.071952 Br\n0.340115 0.542912 0.928048 Br\n0.592178 0.750000 0.511187 Br\n0.407822 0.250000 0.488813 Br\n0.092178 0.250000 0.988813 Br\n0.907822 0.750000 0.011187 Br\n0.655680 0.750000 0.804402 Br\n0.344320 0.250000 0.195598 Br\n0.155680 0.250000 0.695598 Br\n0.844320 0.750000 0.304402 Br\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Rb",
"Sm",
"Br"
],
"chemical_system": "Br-Rb-Sm",
"density": 4.12175348787867,
"density_atomic": 0.0275485488278602,
"volume": 1161.585686416919,
"volume_molar": 21.86010158876221,
"formula_full": "Rb8 Sm4 Br20",
"formula_reduced": "Rb2SmBr5",
"formula_anonymous": "AB2C5",
"energy": -130.09567364,
"energy_per_atom": -4.06548980125,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.453000Z",
"spacegroup": 62
},
{
"id": "mp-1189937",
"created_at": "2022-09-04T14:42:27.352975Z",
"structure_string": "Pb6 Cl8 O4 F2\n1.0\n7.255937 0.000000 0.000000\n-0.232257 8.025767 0.000000\n-2.038717 -2.037034 8.404682\nPb Cl O F\n6 8 4 2\ndirect\n0.331226 0.208091 0.367201 Pb\n0.668774 0.791909 0.632799 Pb\n0.297363 0.357197 0.914791 Pb\n0.702637 0.642803 0.085209 Pb\n0.245840 0.838504 0.909972 Pb\n0.754160 0.161496 0.090028 Pb\n0.106456 0.408323 0.175833 Cl\n0.893544 0.591677 0.824167 Cl\n0.691705 0.487525 0.366200 Cl\n0.308295 0.512475 0.633800 Cl\n0.092089 0.912956 0.185859 Cl\n0.907911 0.087044 0.814141 Cl\n0.683020 0.938654 0.356442 Cl\n0.316980 0.061346 0.643558 Cl\n0.606860 0.367620 0.971422 O\n0.393140 0.632380 0.028578 O\n0.905358 0.749200 0.486093 O\n0.094642 0.250800 0.513907 O\n0.606667 0.866797 0.933958 F\n0.393333 0.133203 0.066042 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pb",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-O-Pb",
"density": 5.526121497891247,
"density_atomic": 0.040862850515321486,
"volume": 489.4421154613533,
"volume_molar": 14.73744656590221,
"formula_full": "Pb6 Cl8 O4 F2",
"formula_reduced": "Pb3Cl4O2F",
"formula_anonymous": "AB2C3D4",
"energy": -81.30980856,
"energy_per_atom": -4.0654904279999995,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:47.343000Z",
"spacegroup": 2
},
{
"id": "mp-1111878",
"created_at": "2022-09-04T14:42:03.817693Z",
"structure_string": "Cs2 Y1 Cu1 Br6\n1.0\n0.000000 5.546463 5.546463\n5.546463 0.000000 5.546463\n5.546463 5.546463 0.000000\nCs Y Cu Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Cu\n0.753837 0.246163 0.246163 Br\n0.246163 0.246163 0.753837 Br\n0.246163 0.753837 0.753837 Br\n0.246163 0.753837 0.246163 Br\n0.753837 0.246163 0.753837 Br\n0.753837 0.753837 0.246163 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Y",
"Cu",
"Br"
],
"chemical_system": "Br-Cs-Cu-Y",
"density": 4.3681300312135365,
"density_atomic": 0.029303644955980333,
"volume": 341.2544758517894,
"volume_molar": 20.550824885594967,
"formula_full": "Cs2 Y1 Cu1 Br6",
"formula_reduced": "Cs2YCuBr6",
"formula_anonymous": "ABC2D6",
"energy": -40.65704948,
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"updated_at": "2021-11-28T01:35:29.844000Z",
"spacegroup": 225
},
{
"id": "mp-1210222",
"created_at": "2022-09-04T14:44:17.621035Z",
"structure_string": "Rb18 Ce6 Cl36 O12\n1.0\n6.048387 -10.476113 0.000000\n6.048387 10.476113 0.000000\n0.000000 0.000000 17.006936\nRb Ce Cl O\n18 6 36 12\ndirect\n0.666667 0.333333 0.886520 Rb\n0.333333 0.666667 0.113480 Rb\n0.333333 0.666667 0.386520 Rb\n0.666667 0.333333 0.613480 Rb\n0.538453 0.912880 0.885067 Rb\n0.461547 0.087120 0.114933 Rb\n0.374427 0.461547 0.885067 Rb\n0.461547 0.087120 0.385067 Rb\n0.625573 0.538453 0.114933 Rb\n0.538453 0.912880 0.614933 Rb\n0.087120 0.625573 0.885067 Rb\n0.625573 0.538453 0.385067 Rb\n0.912880 0.374427 0.114933 Rb\n0.374427 0.461547 0.614933 Rb\n0.912880 0.374427 0.385067 Rb\n0.087120 0.625573 0.614933 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.953883 0.201514 0.750000 Ce\n0.046117 0.798486 0.250000 Ce\n0.247631 0.046117 0.750000 Ce\n0.752369 0.953883 0.250000 Ce\n0.798486 0.752369 0.750000 Ce\n0.201514 0.247631 0.250000 Ce\n0.821042 0.963255 0.841964 Cl\n0.178958 0.036745 0.158036 Cl\n0.142213 0.178958 0.841964 Cl\n0.178958 0.036745 0.341964 Cl\n0.857787 0.821042 0.158036 Cl\n0.821042 0.963255 0.658036 Cl\n0.036745 0.857787 0.841964 Cl\n0.857787 0.821042 0.341964 Cl\n0.963255 0.142213 0.158036 Cl\n0.142213 0.178958 0.658036 Cl\n0.963255 0.142213 0.341964 Cl\n0.036745 0.857787 0.658036 Cl\n0.565941 0.706571 0.992213 Cl\n0.434059 0.293429 0.007787 Cl\n0.140631 0.434059 0.992213 Cl\n0.434059 0.293429 0.492213 Cl\n0.859369 0.565941 0.007787 Cl\n0.565941 0.706571 0.507787 Cl\n0.293429 0.859369 0.992213 Cl\n0.859369 0.565941 0.492213 Cl\n0.706571 0.140631 0.007787 Cl\n0.140631 0.434059 0.507787 Cl\n0.706571 0.140631 0.492213 Cl\n0.293429 0.859369 0.507787 Cl\n0.701114 0.152867 0.750000 Cl\n0.298886 0.847133 0.250000 Cl\n0.451753 0.298886 0.750000 Cl\n0.548247 0.701114 0.250000 Cl\n0.847133 0.548247 0.750000 Cl\n0.152867 0.451753 0.250000 Cl\n0.545016 0.693624 0.750000 Cl\n0.454984 0.306376 0.250000 Cl\n0.148607 0.454984 0.750000 Cl\n0.851393 0.545016 0.250000 Cl\n0.306376 0.851393 0.750000 Cl\n0.693624 0.148607 0.250000 Cl\n0.932912 0.264668 0.858732 O\n0.067088 0.735332 0.141268 O\n0.331756 0.067088 0.858732 O\n0.067088 0.735332 0.358732 O\n0.668244 0.932912 0.141268 O\n0.932912 0.264668 0.641268 O\n0.735332 0.668244 0.858732 O\n0.668244 0.932912 0.358732 O\n0.264668 0.331756 0.141268 O\n0.331756 0.067088 0.641268 O\n0.264668 0.331756 0.358732 O\n0.735332 0.668244 0.641268 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Rb",
"Ce",
"Cl",
"O"
],
"chemical_system": "Ce-Cl-O-Rb",
"density": 2.9643027781889875,
"density_atomic": 0.03340693851971967,
"volume": 2155.240892771403,
"volume_molar": 18.026616705524244,
"formula_full": "Rb18 Ce6 Cl36 O12",
"formula_reduced": "Rb3Ce(Cl3O)2",
"formula_anonymous": "AB2C3D6",
"energy": -292.74215844,
"energy_per_atom": -4.065863311666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.49815844,
"band_gap": 0.1264,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.4539511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.831000Z",
"spacegroup": 176
}
]
}