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=-energy_above_hull&page=95",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=93",
"results": [
{
"id": "mp-570450",
"created_at": "2022-09-04T14:41:15.140308Z",
"structure_string": "Tm3 Mn3 Ga2 Si1\n1.0\n3.513708 -6.085921 0.000000\n3.513708 6.085921 0.000000\n0.000000 0.000000 3.862406\nTm Mn Ga Si\n3 3 2 1\ndirect\n0.404565 0.404565 0.500000 Tm\n0.000000 0.595435 0.500000 Tm\n0.595435 0.000000 0.500000 Tm\n0.221422 0.000000 0.000000 Mn\n0.000000 0.221422 0.000000 Mn\n0.778578 0.778578 0.000000 Mn\n0.666667 0.333333 0.000000 Ga\n0.333333 0.666667 0.000000 Ga\n0.000000 0.000000 0.500000 Si\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Tm",
"Mn",
"Ga",
"Si"
],
"chemical_system": "Ga-Mn-Si-Tm",
"density": 8.435443126909435,
"density_atomic": 0.05448320066621424,
"volume": 165.18853316158095,
"volume_molar": 11.05320665152187,
"formula_full": "Tm3 Mn3 Ga2 Si1",
"formula_reduced": "Tm3Mn3Ga2Si",
"formula_anonymous": "AB2C3D3",
"energy": -55.7119884,
"energy_per_atom": -6.190220933333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.7829884,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8811477,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.202000Z",
"spacegroup": 189
},
{
"id": "mp-1176797",
"created_at": "2022-09-04T14:41:15.621663Z",
"structure_string": "Li1 Bi1 B2 O6\n1.0\n5.411433 -2.439251 0.000000\n5.411433 2.439251 0.000000\n4.311920 0.000000 4.079326\nLi Bi B O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Bi\n0.254532 0.254532 0.254532 B\n0.745468 0.745468 0.745468 B\n0.746058 0.031291 0.463879 O\n0.968709 0.536121 0.253942 O\n0.536121 0.253942 0.968709 O\n0.463879 0.746058 0.031291 O\n0.031291 0.463879 0.746058 O\n0.253942 0.968709 0.536121 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-Li-O",
"density": 5.142917704866377,
"density_atomic": 0.09285660765673093,
"volume": 107.69292840168846,
"volume_molar": 6.485419736915698,
"formula_full": "Li1 Bi1 B2 O6",
"formula_reduced": "LiBi(BO3)2",
"formula_anonymous": "ABC2D6",
"energy": -71.15966888,
"energy_per_atom": -7.115966888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.03766888,
"band_gap": 1.3642,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.031000Z",
"spacegroup": 148
},
{
"id": "mp-1220545",
"created_at": "2022-09-04T14:41:15.145820Z",
"structure_string": "Nd4 Mn2 Fe2 O12\n1.0\n5.813854 0.000000 0.000000\n0.000000 5.488932 0.000000\n0.000000 5.451779 7.740761\nNd Mn Fe O\n4 2 2 12\ndirect\n0.564970 0.734795 0.749790 Nd\n0.064970 0.265205 0.750210 Nd\n0.435030 0.265205 0.250210 Nd\n0.935030 0.734795 0.249790 Nd\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.185699 0.737449 0.051303 O\n0.685699 0.262551 0.448697 O\n0.803615 0.657182 0.547258 O\n0.303615 0.342818 0.952742 O\n0.814301 0.262551 0.948697 O\n0.314301 0.737449 0.551303 O\n0.196385 0.342818 0.452742 O\n0.696385 0.657182 0.047258 O\n0.973887 0.847838 0.745889 O\n0.473887 0.152162 0.754111 O\n0.026113 0.152162 0.254111 O\n0.526113 0.847838 0.245889 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Nd",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-Nd-O",
"density": 6.658551097531414,
"density_atomic": 0.08096444909404517,
"volume": 247.02199822009257,
"volume_molar": 7.438006220489334,
"formula_full": "Nd4 Mn2 Fe2 O12",
"formula_reduced": "Nd2MnFeO6",
"formula_anonymous": "ABC2D6",
"energy": -170.89004009,
"energy_per_atom": -8.5445020045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.79804009,
"band_gap": 0.6502999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.985000Z",
"spacegroup": 14
},
{
"id": "mp-1183057",
"created_at": "2022-09-04T14:41:15.153496Z",
"structure_string": "Ac3\n1.0\n2.001328 -3.466402 0.000000\n2.001328 3.466402 0.000000\n0.000000 0.000000 9.803856\nAc\n3\ndirect\n0.655046 0.655046 0.000000 Ac\n0.344954 0.000000 0.333333 Ac\n0.000000 0.344954 0.666667 Ac\n",
"nsites": 3,
"nelements": 1,
"elements": [
"Ac"
],
"chemical_system": "Ac",
"density": 8.313273945401516,
"density_atomic": 0.02205449598808345,
"volume": 136.02668597010646,
"volume_molar": 27.30572833427661,
"formula_full": "Ac3",
"formula_reduced": "Ac",
"formula_anonymous": "A",
"energy": -12.31676763,
"energy_per_atom": -4.10558921,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.31676763,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0228007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.599000Z",
"spacegroup": 152
},
{
"id": "mp-29817",
"created_at": "2022-09-04T14:41:15.168169Z",
"structure_string": "Ga8 P16 I72\n1.0\n11.478636 0.000000 0.000000\n0.000000 18.887677 0.000000\n0.000000 0.000000 21.713497\nGa P I\n8 16 72\ndirect\n0.126946 0.221272 0.120717 Ga\n0.626946 0.278728 0.879283 Ga\n0.873054 0.721272 0.379283 Ga\n0.373054 0.778728 0.620717 Ga\n0.873054 0.778728 0.879283 Ga\n0.373054 0.721272 0.120717 Ga\n0.126946 0.278728 0.620717 Ga\n0.626946 0.221272 0.379283 Ga\n0.806768 0.495580 0.133708 P\n0.306768 0.004420 0.866292 P\n0.193232 0.995580 0.366292 P\n0.693232 0.504420 0.633708 P\n0.193232 0.504420 0.866292 P\n0.693232 0.995580 0.133708 P\n0.806768 0.004420 0.633708 P\n0.306768 0.495580 0.366292 P\n0.671296 0.424990 0.087990 P\n0.171296 0.075010 0.912010 P\n0.328704 0.924990 0.412010 P\n0.828704 0.575010 0.587990 P\n0.328704 0.575010 0.912010 P\n0.828704 0.924990 0.087990 P\n0.671296 0.075010 0.587990 P\n0.171296 0.424990 0.412010 P\n0.993848 0.211892 0.214931 I\n0.493848 0.288108 0.785069 I\n0.006152 0.711892 0.285069 I\n0.506152 0.788108 0.714931 I\n0.006152 0.788108 0.785069 I\n0.506152 0.711892 0.214931 I\n0.993848 0.288108 0.714931 I\n0.493848 0.211892 0.285069 I\n0.272514 0.112998 0.121217 I\n0.772514 0.387002 0.878783 I\n0.727486 0.612998 0.378783 I\n0.227486 0.887002 0.621217 I\n0.727486 0.887002 0.878783 I\n0.227486 0.612998 0.121217 I\n0.272514 0.387002 0.621217 I\n0.772514 0.112998 0.378783 I\n0.023225 0.222964 0.015860 I\n0.523225 0.277036 0.984140 I\n0.976775 0.722964 0.484140 I\n0.476775 0.777036 0.515860 I\n0.976775 0.777036 0.984140 I\n0.476775 0.722964 0.015860 I\n0.023225 0.277036 0.515860 I\n0.523225 0.222964 0.484140 I\n0.246717 0.338576 0.129540 I\n0.746717 0.161424 0.870460 I\n0.753283 0.838576 0.370460 I\n0.253283 0.661424 0.629540 I\n0.753283 0.661424 0.870460 I\n0.253283 0.838576 0.129540 I\n0.246717 0.161424 0.629540 I\n0.746717 0.338576 0.370460 I\n0.765962 0.542641 0.237424 I\n0.265962 0.957359 0.762576 I\n0.234038 0.042641 0.262576 I\n0.734038 0.457359 0.737424 I\n0.234038 0.457359 0.762576 I\n0.734038 0.042641 0.237424 I\n0.765962 0.957359 0.737424 I\n0.265962 0.542641 0.262576 I\n0.990753 0.427361 0.132617 I\n0.490753 0.072639 0.867383 I\n0.009247 0.927361 0.367383 I\n0.509247 0.572639 0.632617 I\n0.009247 0.572639 0.867383 I\n0.509247 0.927361 0.132617 I\n0.990753 0.072639 0.632617 I\n0.490753 0.427361 0.367383 I\n0.827994 0.594292 0.062337 I\n0.327994 0.905708 0.937663 I\n0.172006 0.094292 0.437663 I\n0.672006 0.405708 0.562337 I\n0.172006 0.405708 0.937663 I\n0.672006 0.094292 0.062337 I\n0.827994 0.905708 0.562337 I\n0.327994 0.594292 0.437663 I\n0.650125 0.338597 0.171669 I\n0.150125 0.161403 0.828331 I\n0.349875 0.838597 0.328331 I\n0.849875 0.661403 0.671669 I\n0.349875 0.661403 0.828331 I\n0.849875 0.838597 0.171669 I\n0.650125 0.161403 0.671669 I\n0.150125 0.338597 0.328331 I\n0.501695 0.503372 0.101369 I\n0.001695 0.996628 0.898631 I\n0.498305 0.003372 0.398631 I\n0.998305 0.496628 0.601369 I\n0.498305 0.496628 0.898631 I\n0.998305 0.003372 0.101369 I\n0.501695 0.996628 0.601369 I\n0.001695 0.503372 0.398631 I\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Ga",
"P",
"I"
],
"chemical_system": "Ga-I-P",
"density": 3.5945571352714754,
"density_atomic": 0.020392601313473823,
"volume": 4707.589704927481,
"volume_molar": 29.531008170208498,
"formula_full": "Ga8 P16 I72",
"formula_reduced": "GaP2I9",
"formula_anonymous": "AB2C9",
"energy": -270.31940723,
"energy_per_atom": -2.8158271586458334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.03140723,
"band_gap": 1.7111999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018851,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.314000Z",
"spacegroup": 61
},
{
"id": "mp-1352605",
"created_at": "2022-09-04T14:41:15.171055Z",
"structure_string": "Ho6 N8 O33\n1.0\n9.212191 0.000000 0.000000\n-3.973228 9.400113 0.000000\n-0.273046 -4.937615 8.959226\nHo N O\n6 8 33\ndirect\n0.839823 0.916651 0.685875 Ho\n0.160177 0.083349 0.314125 Ho\n0.814193 0.788339 0.414937 Ho\n0.185807 0.211661 0.585063 Ho\n0.163164 0.815760 0.690119 Ho\n0.836836 0.184240 0.309881 Ho\n0.355041 0.716797 0.141978 N\n0.644959 0.283203 0.858022 N\n0.580112 0.880775 0.788136 N\n0.419888 0.119225 0.211864 N\n0.837362 0.522693 0.141786 N\n0.162638 0.477307 0.858214 N\n0.682021 0.470997 0.451274 N\n0.317979 0.529003 0.548726 N\n0.883303 0.731534 0.656875 O\n0.116697 0.268466 0.343125 O\n0.453471 0.874830 0.810364 O\n0.546529 0.125170 0.189636 O\n0.620346 0.330653 0.482619 O\n0.379654 0.669347 0.517381 O\n0.359666 0.626410 0.099554 O\n0.640334 0.373590 0.900446 O\n0.109242 0.962538 0.758745 O\n0.890758 0.037462 0.241255 O\n0.918322 0.171412 0.535516 O\n0.081678 0.828588 0.464484 O\n0.598422 0.763469 0.787737 O\n0.401578 0.236531 0.212263 O\n0.836029 0.528301 0.474865 O\n0.163971 0.471699 0.525135 O\n0.712609 0.925252 0.459973 O\n0.287391 0.074748 0.540027 O\n0.227180 0.700974 0.168646 O\n0.772820 0.299026 0.831354 O\n0.305339 0.994071 0.236547 O\n0.694661 0.005929 0.763453 O\n0.000000 0.000000 0.500000 O\n0.477010 0.823804 0.156539 O\n0.522990 0.176196 0.843461 O\n0.917031 0.467213 0.113455 O\n0.082969 0.532787 0.886545 O\n0.842114 0.666205 0.080029 O\n0.157886 0.333795 0.919971 O\n0.595197 0.573108 0.392591 O\n0.404803 0.426892 0.607409 O\n0.752588 0.421309 0.237906 O\n0.247412 0.578691 0.762094 O\n",
"nsites": 47,
"nelements": 3,
"elements": [
"Ho",
"N",
"O"
],
"chemical_system": "Ho-N-O",
"density": 3.48793034027803,
"density_atomic": 0.060580291373350706,
"volume": 775.8298769205874,
"volume_molar": 9.940758988572878,
"formula_full": "Ho6 N8 O33",
"formula_reduced": "Ho6N8O33",
"formula_anonymous": "A6B8C33",
"energy": -246.74764324,
"energy_per_atom": -5.249949856170213,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.07664324000004,
"band_gap": 0.0986,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9605865,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.642000Z",
"spacegroup": 2
},
{
"id": "mp-1093902",
"created_at": "2022-09-04T14:41:15.179092Z",
"structure_string": "Ba1 Mg1 Tl2\n1.0\n-5.863945 7.165210 10.110837\n5.863945 -7.165210 10.110837\n5.863945 7.165210 -10.110837\nBa Mg Tl\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Mg\n0.000000 0.233540 0.233540 Tl\n0.000000 0.766460 0.766460 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"Tl"
],
"chemical_system": "Ba-Mg-Tl",
"density": 0.5573931617857097,
"density_atomic": 0.0023539329024264794,
"volume": 1699.2837798718574,
"volume_molar": 255.8331528393295,
"formula_full": "Ba1 Mg1 Tl2",
"formula_reduced": "BaMgTl2",
"formula_anonymous": "ABC2",
"energy": -3.61187132,
"energy_per_atom": -0.90296783,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.61187132,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8084534,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.741000Z",
"spacegroup": 71
},
{
"id": "mp-1373332",
"created_at": "2022-09-04T14:41:15.180114Z",
"structure_string": "Mg4 Sb4 F20\n1.0\n10.150960 0.000000 0.000000\n0.000000 5.677150 0.000000\n0.000000 4.034419 6.981843\nMg Sb F\n4 4 20\ndirect\n0.026056 0.473262 0.810862 Mg\n0.526056 0.526738 0.689138 Mg\n0.973944 0.526738 0.189138 Mg\n0.473944 0.473262 0.310862 Mg\n0.776952 0.061558 0.668977 Sb\n0.276952 0.938442 0.831023 Sb\n0.223048 0.938442 0.331023 Sb\n0.723048 0.061558 0.168977 Sb\n0.931211 0.301780 0.684799 F\n0.431211 0.698220 0.815201 F\n0.068789 0.698220 0.315201 F\n0.568789 0.301780 0.184799 F\n0.602738 0.364522 0.533153 F\n0.102738 0.635478 0.966847 F\n0.397262 0.635478 0.466847 F\n0.897262 0.364522 0.033153 F\n0.421892 0.183028 0.836262 F\n0.921892 0.816972 0.663738 F\n0.578108 0.816972 0.163738 F\n0.078108 0.183028 0.336262 F\n0.153951 0.162044 0.937075 F\n0.653951 0.837956 0.562925 F\n0.846049 0.837956 0.062925 F\n0.346049 0.162044 0.437075 F\n0.675007 0.302625 0.886907 F\n0.175007 0.697375 0.613093 F\n0.324993 0.697375 0.113093 F\n0.824993 0.302625 0.386907 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Sb",
"F"
],
"chemical_system": "F-Mg-Sb",
"density": 3.9794339498753057,
"density_atomic": 0.0695905817555109,
"volume": 402.35329686380544,
"volume_molar": 8.653672103442512,
"formula_full": "Mg4 Sb4 F20",
"formula_reduced": "MgSbF5",
"formula_anonymous": "ABC5",
"energy": -149.17723159000002,
"energy_per_atom": -5.3277582710714295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.93723159,
"band_gap": 4.3034,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.268000Z",
"spacegroup": 14
},
{
"id": "mp-1022459",
"created_at": "2022-09-04T14:41:15.185683Z",
"structure_string": "Mg12 Zr2 Si2\n1.0\n4.823857 0.000000 0.000000\n0.000000 6.412731 0.000000\n0.000000 0.000000 10.847667\nMg Zr Si\n12 2 2\ndirect\n0.000000 0.251571 0.081933 Mg\n0.000000 0.748429 0.081933 Mg\n0.000000 0.500000 0.833154 Mg\n0.500000 0.254503 0.916590 Mg\n0.500000 0.745497 0.916590 Mg\n0.500000 0.500000 0.667506 Mg\n0.000000 0.751571 0.581933 Mg\n0.000000 0.248429 0.581933 Mg\n0.000000 0.000000 0.333154 Mg\n0.500000 0.754503 0.416590 Mg\n0.500000 0.245497 0.416590 Mg\n0.500000 0.000000 0.167506 Mg\n0.000000 0.500000 0.323387 Zr\n0.000000 0.000000 0.823387 Zr\n0.500000 0.500000 0.178906 Si\n0.500000 0.000000 0.678906 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zr",
"Si"
],
"chemical_system": "Mg-Si-Zr",
"density": 2.624096087439804,
"density_atomic": 0.047681091687323346,
"volume": 335.5627867105613,
"volume_molar": 12.63003959618036,
"formula_full": "Mg12 Zr2 Si2",
"formula_reduced": "Mg6ZrSi",
"formula_anonymous": "ABC6",
"energy": -46.65296721,
"energy_per_atom": -2.915810450625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.79496721,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052608,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.432000Z",
"spacegroup": 38
},
{
"id": "mp-16066",
"created_at": "2022-09-04T14:41:15.194108Z",
"structure_string": "Yb2 Ni8 P4\n1.0\n7.098224 0.000000 0.000000\n0.000000 7.098224 0.000000\n0.000000 0.000000 3.538989\nYb Ni P\n2 8 4\ndirect\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.832344 0.418622 0.500000 Ni\n0.167656 0.581378 0.500000 Ni\n0.418622 0.832344 0.500000 Ni\n0.581378 0.167656 0.500000 Ni\n0.332344 0.081378 0.000000 Ni\n0.667656 0.918622 0.000000 Ni\n0.918622 0.667656 0.000000 Ni\n0.081378 0.332344 0.000000 Ni\n0.223007 0.776993 0.000000 P\n0.276993 0.276993 0.500000 P\n0.723007 0.723007 0.500000 P\n0.776993 0.223007 0.000000 P\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Yb",
"Ni",
"P"
],
"chemical_system": "Ni-P-Yb",
"density": 8.749385513394335,
"density_atomic": 0.0785144191718212,
"volume": 178.31119618120536,
"volume_molar": 7.670108017765666,
"formula_full": "Yb2 Ni8 P4",
"formula_reduced": "Yb(Ni2P)2",
"formula_anonymous": "AB2C4",
"energy": -81.8528773,
"energy_per_atom": -5.846634092857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.8528773,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015826,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.930000Z",
"spacegroup": 136
},
{
"id": "mp-1521181",
"created_at": "2022-09-04T14:41:15.197190Z",
"structure_string": "Na1 La1 Zr1 Sn1 O6\n1.0\n0.000000 -4.116752 -4.116752\n4.116752 0.000000 -4.116752\n4.116752 -4.116752 -0.000000\nNa La Zr Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Zr\n-0.000000 -0.000000 0.000000 Sn\n0.752254 0.247746 0.247746 O\n0.247746 0.752254 0.752254 O\n0.752254 0.247746 0.752254 O\n0.247746 0.752254 0.247746 O\n0.752254 0.752254 0.247746 O\n0.247746 0.247746 0.752254 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"La",
"Zr",
"Sn",
"O"
],
"chemical_system": "La-Na-O-Sn-Zr",
"density": 5.567227978079895,
"density_atomic": 0.07166479928332288,
"volume": 139.5385196080093,
"volume_molar": 8.403206065214519,
"formula_full": "Na1 La1 Zr1 Sn1 O6",
"formula_reduced": "NaLaZrSnO6",
"formula_anonymous": "ABCDE6",
"energy": -77.84627071,
"energy_per_atom": -7.784627071,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.72427071,
"band_gap": 2.6331,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.991000Z",
"spacegroup": 216
},
{
"id": "mp-1522774",
"created_at": "2022-09-04T14:41:15.203864Z",
"structure_string": "K1 Pr1 Dy1 Ge1 O6\n1.0\n0.000000 -4.093275 -4.093275\n4.093275 0.000000 -4.093275\n4.093275 -4.093275 -0.000000\nK Pr Dy Ge O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Pr\n-0.000000 -0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 Ge\n0.731519 0.268481 0.268481 O\n0.268481 0.731519 0.731519 O\n0.731519 0.268481 0.731519 O\n0.268481 0.731519 0.268481 O\n0.731519 0.731519 0.268481 O\n0.268481 0.268481 0.731519 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Pr",
"Dy",
"Ge",
"O"
],
"chemical_system": "Dy-Ge-K-O-Pr",
"density": 6.187969980417198,
"density_atomic": 0.07290498674900396,
"volume": 137.16482844209037,
"volume_molar": 8.260259041995196,
"formula_full": "K1 Pr1 Dy1 Ge1 O6",
"formula_reduced": "KPrDyGeO6",
"formula_anonymous": "ABCDE6",
"energy": -72.03669048,
"energy_per_atom": -7.203669048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.91469048,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.649000Z",
"spacegroup": 216
}
]
}