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=62",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=60",
"results": [
{
"id": "mp-754371",
"created_at": "2022-09-04T14:39:09.336439Z",
"structure_string": "Mn6 O7 F5\n1.0\n4.697247 0.000000 0.000000\n0.152869 5.580207 0.000000\n0.190242 0.546353 7.729421\nMn O F\n6 7 5\ndirect\n0.458941 0.487059 0.005909 Mn\n0.515751 0.844994 0.675007 Mn\n0.542946 0.177834 0.327733 Mn\n0.992480 0.323775 0.667722 Mn\n0.989833 0.658953 0.336702 Mn\n0.999080 0.007187 0.985726 Mn\n0.810331 0.376680 0.446459 O\n0.811236 0.035239 0.765281 O\n0.697772 0.207328 0.094961 O\n0.695677 0.874860 0.435303 O\n0.307372 0.460208 0.238356 O\n0.303945 0.794034 0.900852 O\n0.184682 0.285663 0.889685 O\n0.803693 0.712732 0.086715 F\n0.688348 0.523734 0.781576 F\n0.305864 0.141042 0.550071 F\n0.206340 0.628429 0.584275 F\n0.185710 0.960250 0.227666 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.398171041092158,
"density_atomic": 0.08884476338508146,
"volume": 202.6005733391655,
"volume_molar": 6.77827317058421,
"formula_full": "Mn6 O7 F5",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -139.10911898,
"energy_per_atom": -7.728284387777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.98211898,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0019501,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.082000Z",
"spacegroup": 1
},
{
"id": "mp-630773",
"created_at": "2022-09-04T14:39:09.336969Z",
"structure_string": "Cd2 In2 Ga2 S8\n1.0\n1.956869 -3.389396 0.000000\n1.956869 3.389396 0.000000\n0.000000 0.000000 25.361872\nCd In Ga S\n2 2 2 8\ndirect\n0.000000 0.000000 0.246083 Cd\n0.000000 0.000000 0.753917 Cd\n0.666667 0.333333 0.397494 In\n0.333333 0.666667 0.602506 In\n0.666667 0.333333 0.897703 Ga\n0.333333 0.666667 0.102297 Ga\n0.666667 0.333333 0.557469 S\n0.333333 0.666667 0.697082 S\n0.666667 0.333333 0.065584 S\n0.333333 0.666667 0.442531 S\n0.666667 0.333333 0.810380 S\n0.666667 0.333333 0.302918 S\n0.333333 0.666667 0.189620 S\n0.333333 0.666667 0.934416 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cd",
"In",
"Ga",
"S"
],
"chemical_system": "Cd-Ga-In-S",
"density": 4.197485818326552,
"density_atomic": 0.041613348897399975,
"volume": 336.4305053774398,
"volume_molar": 14.47165613814914,
"formula_full": "Cd2 In2 Ga2 S8",
"formula_reduced": "CdInGaS4",
"formula_anonymous": "ABCD4",
"energy": -58.27086338,
"energy_per_atom": -4.162204527142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.24686338,
"band_gap": 0.2643,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.973000Z",
"spacegroup": 164
},
{
"id": "mp-1097338",
"created_at": "2022-09-04T14:39:16.740144Z",
"structure_string": "Ca2 Zn1 Pb1\n1.0\n-6.245206 6.669501 9.428726\n6.245206 -6.669501 9.428726\n6.245206 6.669501 -9.428726\nCa Zn Pb\n2 1 1\ndirect\n0.000000 0.257838 0.257838 Ca\n0.000000 0.742162 0.742162 Ca\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Zn",
"Pb"
],
"chemical_system": "Ca-Pb-Zn",
"density": 0.37289062965291175,
"density_atomic": 0.002546284195575974,
"volume": 1570.9165563489637,
"volume_molar": 236.5070156136983,
"formula_full": "Ca2 Zn1 Pb1",
"formula_reduced": "Ca2ZnPb",
"formula_anonymous": "ABC2",
"energy": -4.16892501,
"energy_per_atom": -1.0422312525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.16892501,
"band_gap": 0.0054000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998866,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.191000Z",
"spacegroup": 71
},
{
"id": "mp-758623",
"created_at": "2022-09-04T14:39:08.960190Z",
"structure_string": "Li6 Fe1 Ni9 O20\n1.0\n7.556207 -0.037836 -0.061267\n3.098557 6.967614 -0.144625\n-0.059229 -0.162252 6.484017\nLi Fe Ni O\n6 1 9 20\ndirect\n0.100000 0.100000 0.600000 Li\n0.100000 0.600000 0.100000 Li\n0.321228 0.297520 0.795472 Li\n0.332051 0.797315 0.299974 Li\n0.867949 0.402685 0.900026 Li\n0.878772 0.902480 0.404528 Li\n0.600000 0.100000 0.100000 Fe\n0.199769 0.198115 0.202892 Ni\n0.000231 0.001885 0.997108 Ni\n0.197799 0.699356 0.699165 Ni\n0.398378 0.399727 0.405671 Ni\n0.397433 0.897615 0.899273 Ni\n0.600000 0.600000 0.600000 Ni\n0.802567 0.302385 0.300727 Ni\n0.801622 0.800273 0.794329 Ni\n0.002201 0.500644 0.500835 Ni\n0.061130 0.057457 0.284034 O\n0.138870 0.142543 0.915966 O\n0.059004 0.554842 0.772966 O\n0.234128 0.279106 0.489246 O\n0.140996 0.645158 0.427034 O\n0.345785 0.334086 0.125069 O\n0.231946 0.771414 0.973595 O\n0.544242 0.043727 0.833856 O\n0.426574 0.478627 0.678960 O\n0.341407 0.836578 0.627118 O\n0.655758 0.156273 0.366144 O\n0.544068 0.536086 0.334530 O\n0.768378 0.230417 0.026999 O\n0.431622 0.969583 0.173001 O\n0.655932 0.663914 0.865470 O\n0.858593 0.363422 0.572882 O\n0.773426 0.721372 0.521040 O\n0.968054 0.428586 0.226405 O\n0.854215 0.865914 0.074931 O\n0.965872 0.920894 0.710754 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.592317918977803,
"density_atomic": 0.10527444472581769,
"volume": 341.9633330174317,
"volume_molar": 5.720420350527026,
"formula_full": "Li6 Fe1 Ni9 O20",
"formula_reduced": "Li6FeNi9O20",
"formula_anonymous": "AB6C9D20",
"energy": -217.00425785000004,
"energy_per_atom": -6.02789605138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.13925785,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9996164,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.213000Z",
"spacegroup": 2
},
{
"id": "mp-557024",
"created_at": "2022-09-04T14:39:09.311736Z",
"structure_string": "Si48 O96\n1.0\n14.434509 0.000000 0.000000\n0.000000 14.434509 0.000000\n0.000000 0.000000 14.434509\nSi O\n48 96\ndirect\n0.104593 0.727594 0.808468 Si\n0.727594 0.191532 0.895407 Si\n0.191532 0.104593 0.272406 Si\n0.104593 0.272406 0.808468 Si\n0.104593 0.272406 0.191532 Si\n0.772406 0.604593 0.308468 Si\n0.272406 0.191532 0.104593 Si\n0.308468 0.227594 0.604593 Si\n0.604593 0.308468 0.227594 Si\n0.395407 0.691532 0.772406 Si\n0.308468 0.772406 0.395407 Si\n0.308468 0.227594 0.395407 Si\n0.808468 0.895407 0.272406 Si\n0.808468 0.104593 0.727594 Si\n0.191532 0.895407 0.272406 Si\n0.727594 0.808468 0.104593 Si\n0.727594 0.191532 0.104593 Si\n0.772406 0.395407 0.308468 Si\n0.604593 0.691532 0.227594 Si\n0.395407 0.308468 0.772406 Si\n0.308468 0.772406 0.604593 Si\n0.895407 0.272406 0.191532 Si\n0.272406 0.808468 0.104593 Si\n0.191532 0.895407 0.727594 Si\n0.191532 0.104593 0.727594 Si\n0.691532 0.227594 0.604593 Si\n0.395407 0.308468 0.227594 Si\n0.227594 0.604593 0.308468 Si\n0.227594 0.604593 0.691532 Si\n0.727594 0.808468 0.895407 Si\n0.604593 0.691532 0.772406 Si\n0.104593 0.727594 0.191532 Si\n0.772406 0.604593 0.691532 Si\n0.691532 0.772406 0.395407 Si\n0.808468 0.895407 0.727594 Si\n0.808468 0.104593 0.272406 Si\n0.895407 0.727594 0.808468 Si\n0.691532 0.227594 0.395407 Si\n0.395407 0.691532 0.227594 Si\n0.772406 0.395407 0.691532 Si\n0.227594 0.395407 0.308468 Si\n0.895407 0.272406 0.808468 Si\n0.227594 0.395407 0.691532 Si\n0.272406 0.191532 0.895407 Si\n0.272406 0.808468 0.895407 Si\n0.604593 0.308468 0.772406 Si\n0.691532 0.772406 0.604593 Si\n0.895407 0.727594 0.191532 Si\n0.107209 0.821022 0.743106 O\n0.821022 0.743106 0.892791 O\n0.847279 0.000000 0.287486 O\n0.321022 0.392791 0.756894 O\n0.712514 0.152721 0.000000 O\n0.607209 0.243106 0.678978 O\n0.000000 0.712514 0.847279 O\n0.500000 0.652721 0.787486 O\n0.743106 0.107209 0.821022 O\n0.107209 0.178978 0.743106 O\n0.135722 0.635722 0.750000 O\n0.635722 0.750000 0.864278 O\n0.500000 0.347279 0.212514 O\n0.892791 0.178978 0.743106 O\n0.250000 0.135722 0.364278 O\n0.743106 0.892791 0.821022 O\n0.212514 0.500000 0.652721 O\n0.256894 0.107209 0.178978 O\n0.135722 0.635722 0.250000 O\n0.243106 0.678978 0.607209 O\n0.743106 0.892791 0.178978 O\n0.107209 0.821022 0.256894 O\n0.250000 0.864278 0.635722 O\n0.787486 0.500000 0.347279 O\n0.347279 0.787486 0.500000 O\n0.756894 0.678978 0.392791 O\n0.364278 0.750000 0.864278 O\n0.750000 0.864278 0.364278 O\n0.712514 0.847279 0.000000 O\n0.178978 0.743106 0.107209 O\n0.678978 0.392791 0.756894 O\n0.500000 0.347279 0.787486 O\n0.347279 0.212514 0.500000 O\n0.000000 0.287486 0.847279 O\n0.392791 0.243106 0.678978 O\n0.750000 0.135722 0.364278 O\n0.750000 0.135722 0.635722 O\n0.750000 0.864278 0.635722 O\n0.652721 0.212514 0.500000 O\n0.821022 0.256894 0.107209 O\n0.250000 0.135722 0.635722 O\n0.892791 0.821022 0.256894 O\n0.135722 0.364278 0.750000 O\n0.607209 0.756894 0.678978 O\n0.256894 0.107209 0.821022 O\n0.364278 0.250000 0.135722 O\n0.135722 0.364278 0.250000 O\n0.178978 0.256894 0.107209 O\n0.743106 0.107209 0.178978 O\n0.243106 0.678978 0.392791 O\n0.178978 0.256894 0.892791 O\n0.500000 0.652721 0.212514 O\n0.256894 0.892791 0.178978 O\n0.787486 0.500000 0.652721 O\n0.364278 0.250000 0.864278 O\n0.000000 0.287486 0.152721 O\n0.864278 0.364278 0.750000 O\n0.256894 0.892791 0.821022 O\n0.321022 0.392791 0.243106 O\n0.678978 0.392791 0.243106 O\n0.635722 0.750000 0.135722 O\n0.635722 0.250000 0.864278 O\n0.152721 0.000000 0.287486 O\n0.635722 0.250000 0.135722 O\n0.392791 0.756894 0.321022 O\n0.152721 0.000000 0.712514 O\n0.892791 0.821022 0.743106 O\n0.892791 0.178978 0.256894 O\n0.243106 0.321022 0.392791 O\n0.287486 0.152721 0.000000 O\n0.287486 0.847279 0.000000 O\n0.392791 0.756894 0.678978 O\n0.243106 0.321022 0.607209 O\n0.107209 0.178978 0.256894 O\n0.178978 0.743106 0.892791 O\n0.607209 0.243106 0.321022 O\n0.364278 0.750000 0.135722 O\n0.864278 0.364278 0.250000 O\n0.212514 0.500000 0.347279 O\n0.392791 0.243106 0.321022 O\n0.864278 0.635722 0.250000 O\n0.678978 0.607209 0.243106 O\n0.821022 0.256894 0.892791 O\n0.321022 0.607209 0.243106 O\n0.652721 0.787486 0.500000 O\n0.000000 0.712514 0.152721 O\n0.250000 0.864278 0.364278 O\n0.756894 0.678978 0.607209 O\n0.756894 0.321022 0.392791 O\n0.321022 0.607209 0.756894 O\n0.678978 0.607209 0.756894 O\n0.607209 0.756894 0.321022 O\n0.821022 0.743106 0.107209 O\n0.864278 0.635722 0.750000 O\n0.756894 0.321022 0.607209 O\n0.847279 0.000000 0.712514 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.5923747917106772,
"density_atomic": 0.0478802539515546,
"volume": 3007.502845446469,
"volume_molar": 12.577503799568865,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1197.79126083,
"energy_per_atom": -8.317994866875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1131.83926083,
"band_gap": 5.6822,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.487000Z",
"spacegroup": 223
},
{
"id": "mp-1192133",
"created_at": "2022-09-04T14:39:09.320180Z",
"structure_string": "Li4 B4 H16\n1.0\n4.402347 0.000000 0.000000\n0.000000 5.837298 0.000000\n0.000000 0.000000 8.613664\nLi B H\n4 4 16\ndirect\n0.750000 0.919260 0.855891 Li\n0.750000 0.580740 0.355891 Li\n0.250000 0.080740 0.144109 Li\n0.250000 0.419260 0.644109 Li\n0.250000 0.348573 0.363743 B\n0.250000 0.151427 0.863743 B\n0.750000 0.651427 0.636257 B\n0.750000 0.848573 0.136257 B\n0.476691 0.318497 0.283216 H\n0.023309 0.181503 0.783216 H\n0.976691 0.681503 0.716784 H\n0.523309 0.818497 0.216784 H\n0.523309 0.681503 0.716784 H\n0.976691 0.818497 0.216784 H\n0.023309 0.318497 0.283216 H\n0.476691 0.181503 0.783216 H\n0.250000 0.208717 0.469452 H\n0.250000 0.291283 0.969452 H\n0.750000 0.791283 0.530548 H\n0.750000 0.708717 0.030548 H\n0.250000 0.547448 0.410959 H\n0.250000 0.952552 0.910959 H\n0.750000 0.452552 0.589041 H\n0.750000 0.047448 0.089041 H\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"B",
"H"
],
"chemical_system": "B-H-Li",
"density": 0.6536689696983925,
"density_atomic": 0.10842443767269544,
"volume": 221.35231240441956,
"volume_molar": 5.554228261878787,
"formula_full": "Li4 B4 H16",
"formula_reduced": "LiBH4",
"formula_anonymous": "ABC4",
"energy": -99.44191342,
"energy_per_atom": -4.143413059166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.57791342,
"band_gap": 6.3705,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019861,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.830000Z",
"spacegroup": 62
},
{
"id": "mp-26680",
"created_at": "2022-09-04T14:39:09.321979Z",
"structure_string": "Li2 Ni4 P6 O24\n1.0\n2.637123 4.052031 0.000000\n-2.637123 4.052031 0.000000\n0.000000 0.186578 19.298227\nLi Ni P O\n2 4 6 24\ndirect\n0.999703 0.999703 0.333610 Li\n0.000297 0.000297 0.666390 Li\n0.000000 0.000000 0.000000 Ni\n0.001614 0.001614 0.833717 Ni\n0.998386 0.998386 0.166283 Ni\n0.000000 0.000000 0.500000 Ni\n0.645804 0.645804 0.083386 P\n0.643438 0.643438 0.418677 P\n0.355470 0.355470 0.247962 P\n0.356562 0.356562 0.581323 P\n0.354196 0.354196 0.916614 P\n0.644530 0.644530 0.752038 P\n0.256385 0.256385 0.316816 O\n0.774131 0.296940 0.754083 O\n0.753308 0.753308 0.016488 O\n0.705086 0.222648 0.916849 O\n0.772208 0.295560 0.420205 O\n0.703060 0.225869 0.245917 O\n0.295560 0.772208 0.420205 O\n0.777352 0.294914 0.083151 O\n0.744089 0.744089 0.350248 O\n0.743615 0.743615 0.683184 O\n0.749662 0.749662 0.150375 O\n0.296940 0.774131 0.754083 O\n0.250338 0.250338 0.849625 O\n0.222648 0.705086 0.916849 O\n0.225869 0.703060 0.245917 O\n0.246996 0.246996 0.515212 O\n0.227792 0.704440 0.579795 O\n0.755442 0.755442 0.817716 O\n0.246692 0.246692 0.983512 O\n0.704440 0.227792 0.579795 O\n0.255911 0.255911 0.649752 O\n0.244558 0.244558 0.182284 O\n0.294914 0.777352 0.083151 O\n0.753004 0.753004 0.484788 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.295403651194615,
"density_atomic": 0.08728747863229742,
"volume": 412.4302885600772,
"volume_molar": 6.899203476100563,
"formula_full": "Li2 Ni4 P6 O24",
"formula_reduced": "LiNi2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -249.25364833,
"energy_per_atom": -6.923712453611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.60164833,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.6632337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.446000Z",
"spacegroup": 12
},
{
"id": "mp-1246303",
"created_at": "2022-09-04T14:39:09.329389Z",
"structure_string": "Mg4 Ir2 N6\n1.0\n6.263663 -0.025464 0.000000\n-3.154418 5.462993 0.000000\n0.000000 0.000000 4.378916\nMg Ir N\n4 2 6\ndirect\n0.337690 0.333902 0.433092 Mg\n0.662310 0.996211 0.433092 Mg\n0.662310 0.666098 0.933092 Mg\n0.337690 0.003789 0.933092 Mg\n0.000000 0.677039 0.441382 Ir\n0.000000 0.322961 0.941382 Ir\n0.312841 0.330757 0.931205 N\n0.687159 0.017917 0.931205 N\n0.687159 0.669243 0.431205 N\n0.312841 0.982083 0.431205 N\n0.000000 0.627331 0.902024 N\n0.000000 0.372669 0.402024 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mg",
"Ir",
"N"
],
"chemical_system": "Ir-Mg-N",
"density": 6.2838504724264475,
"density_atomic": 0.08027425150794623,
"volume": 149.4875352255653,
"volume_molar": 7.501958158281771,
"formula_full": "Mg4 Ir2 N6",
"formula_reduced": "Mg2IrN3",
"formula_anonymous": "AB2C3",
"energy": -77.42069483,
"energy_per_atom": -6.451724569166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.25469483,
"band_gap": 0.0742000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001885,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.587000Z",
"spacegroup": 36
},
{
"id": "mp-1224477",
"created_at": "2022-09-04T14:39:09.435573Z",
"structure_string": "H11 I1 N2 O6\n1.0\n5.540447 0.000000 0.000000\n1.164546 5.422382 0.000000\n1.191358 0.947963 5.341127\nH I N O\n11 1 2 6\ndirect\n0.349440 0.267660 0.544498 H\n0.550101 0.346249 0.267576 H\n0.272080 0.545848 0.348674 H\n0.655107 0.729740 0.450613 H\n0.455297 0.650559 0.729159 H\n0.734120 0.451920 0.652706 H\n0.268018 0.272141 0.270862 H\n0.727944 0.731635 0.729599 H\n0.024914 0.970360 0.447989 H\n0.441480 0.014294 0.977654 H\n0.027741 0.554507 0.983433 H\n0.975086 0.015865 0.997787 I\n0.361849 0.359517 0.359015 N\n0.642389 0.639211 0.638445 N\n0.110322 0.867230 0.312358 O\n0.315445 0.099239 0.863836 O\n0.870478 0.319851 0.109654 O\n0.902214 0.132763 0.678890 O\n0.679098 0.892348 0.132742 O\n0.138307 0.685613 0.903258 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"H",
"I",
"N",
"O"
],
"chemical_system": "H-I-N-O",
"density": 2.7113478482539377,
"density_atomic": 0.1246413592431816,
"volume": 160.4603810600219,
"volume_molar": 4.831575005733449,
"formula_full": "H11 I1 N2 O6",
"formula_reduced": "H11I(NO3)2",
"formula_anonymous": "AB2C6D11",
"energy": -102.06022552,
"energy_per_atom": -5.103011276,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.21622552,
"band_gap": 2.5588,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007408,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.629000Z",
"spacegroup": 1
},
{
"id": "mp-1336359",
"created_at": "2022-09-04T14:39:09.449359Z",
"structure_string": "Li14 Co9 P16 O56\n1.0\n9.625861 0.000000 0.000000\n-3.196103 10.261581 0.000000\n-1.401109 -5.845773 11.012499\nLi Co P O\n14 9 16 56\ndirect\n0.928050 0.137339 0.402559 Li\n0.434026 0.126045 0.915300 Li\n0.453868 0.626176 0.409161 Li\n0.546132 0.373824 0.590839 Li\n0.643996 0.021288 0.603120 Li\n0.071950 0.862661 0.597441 Li\n0.356004 0.978712 0.396880 Li\n0.867400 0.497222 0.683797 Li\n0.632938 0.514158 0.826469 Li\n0.955426 0.621910 0.910543 Li\n0.367062 0.485842 0.173531 Li\n0.044574 0.378090 0.089457 Li\n0.132600 0.502778 0.316203 Li\n0.565974 0.873955 0.084700 Li\n0.435377 0.744962 0.695800 Co\n0.071531 0.264262 0.798068 Co\n0.200486 0.217648 0.583105 Co\n0.928469 0.735738 0.201932 Co\n0.564623 0.255038 0.304200 Co\n0.799514 0.782352 0.416895 Co\n0.300909 0.780133 0.921410 Co\n0.000000 0.000000 0.000000 Co\n0.699091 0.219867 0.078590 Co\n0.638321 0.700902 0.985021 P\n0.231393 0.208131 0.340298 P\n0.196141 0.538911 0.867241 P\n0.968562 0.052823 0.223015 P\n0.263793 0.798275 0.156073 P\n0.361679 0.299098 0.014979 P\n0.469029 0.050175 0.726842 P\n0.530971 0.949825 0.273158 P\n0.031438 0.947177 0.776985 P\n0.803859 0.461089 0.132759 P\n0.864765 0.300562 0.514534 P\n0.135235 0.699438 0.485466 P\n0.736207 0.201725 0.843927 P\n0.308442 0.464356 0.632112 P\n0.691558 0.535644 0.367888 P\n0.768607 0.791869 0.659702 P\n0.158192 0.539863 0.975257 O\n0.652773 0.092099 0.774062 O\n0.901046 0.176637 0.894767 O\n0.213030 0.205050 0.977821 O\n0.347227 0.907901 0.225938 O\n0.007461 0.716621 0.520560 O\n0.754916 0.687158 0.290914 O\n0.455110 0.954695 0.663197 O\n0.492284 0.276390 0.985492 O\n0.341196 0.847400 0.055007 O\n0.562539 0.458339 0.295210 O\n0.050809 0.043629 0.843137 O\n0.165795 0.542044 0.578217 O\n0.662135 0.540547 0.080348 O\n0.405574 0.985828 0.837057 O\n0.399019 0.302814 0.139939 O\n0.992539 0.283379 0.479440 O\n0.245084 0.312842 0.709086 O\n0.786970 0.794950 0.022179 O\n0.203087 0.354953 0.247371 O\n0.392693 0.180042 0.390234 O\n0.582490 0.808738 0.359998 O\n0.949191 0.956371 0.156863 O\n0.743719 0.308298 0.209035 O\n0.841808 0.460137 0.024743 O\n0.507716 0.723610 0.014508 O\n0.718122 0.200766 0.484322 O\n0.337865 0.459453 0.919652 O\n0.712757 0.349220 0.752507 O\n0.904386 0.983170 0.332420 O\n0.544890 0.045305 0.336803 O\n0.653260 0.539787 0.474033 O\n0.914965 0.193456 0.137816 O\n0.150897 0.093481 0.271686 O\n0.849103 0.906519 0.728314 O\n0.934374 0.536855 0.206322 O\n0.417510 0.191262 0.640002 O\n0.098954 0.823363 0.105233 O\n0.607307 0.819958 0.609766 O\n0.658804 0.152600 0.944993 O\n0.346740 0.460213 0.525967 O\n0.437461 0.541661 0.704790 O\n0.849279 0.841986 0.560986 O\n0.287243 0.650780 0.247493 O\n0.600981 0.697186 0.860061 O\n0.094667 0.699212 0.358652 O\n0.594426 0.014172 0.162943 O\n0.150721 0.158014 0.439014 O\n0.905333 0.300788 0.641348 O\n0.085035 0.806544 0.862184 O\n0.095614 0.016830 0.667580 O\n0.256281 0.691702 0.790965 O\n0.065626 0.463145 0.793678 O\n0.796913 0.645047 0.752629 O\n0.834205 0.457956 0.421783 O\n0.281878 0.799234 0.515678 O\n",
"nsites": 95,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.0822747033777493,
"density_atomic": 0.08733410212123292,
"volume": 1087.7766839364267,
"volume_molar": 6.895520322222309,
"formula_full": "Li14 Co9 P16 O56",
"formula_reduced": "Li14Co9(P2O7)8",
"formula_anonymous": "A9B14C16D56",
"energy": -369.11935681,
"energy_per_atom": -3.8854669137894735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.90535681,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0446088,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.712000Z",
"spacegroup": 2
},
{
"id": "mp-1214079",
"created_at": "2022-09-04T14:39:09.036772Z",
"structure_string": "Ca6 Cd32 Cu1\n1.0\n9.730385 0.000000 0.000000\n0.000000 9.730385 0.000000\n0.000000 0.000000 9.730385\nCa Cd Cu\n6 32 1\ndirect\n0.203403 0.000000 0.500000 Ca\n0.796597 0.000000 0.500000 Ca\n0.500000 0.203403 0.000000 Ca\n0.500000 0.796597 0.000000 Ca\n0.000000 0.500000 0.203403 Ca\n0.000000 0.500000 0.796597 Ca\n0.321465 0.500000 0.000000 Cd\n0.678535 0.500000 0.000000 Cd\n0.000000 0.321465 0.500000 Cd\n0.000000 0.678535 0.500000 Cd\n0.500000 0.000000 0.321465 Cd\n0.500000 0.000000 0.678535 Cd\n0.280772 0.280772 0.280772 Cd\n0.719228 0.719228 0.719228 Cd\n0.719228 0.719228 0.280772 Cd\n0.719228 0.280772 0.719228 Cd\n0.280772 0.280772 0.719228 Cd\n0.280772 0.719228 0.280772 Cd\n0.280772 0.719228 0.719228 Cd\n0.719228 0.280772 0.280772 Cd\n0.257459 0.500000 0.500000 Cd\n0.742541 0.500000 0.500000 Cd\n0.500000 0.257459 0.500000 Cd\n0.500000 0.742541 0.500000 Cd\n0.500000 0.500000 0.257459 Cd\n0.500000 0.500000 0.742541 Cd\n0.000000 0.149443 0.258446 Cd\n0.000000 0.850557 0.741554 Cd\n0.000000 0.850557 0.258446 Cd\n0.000000 0.149443 0.741554 Cd\n0.258446 0.000000 0.149443 Cd\n0.741554 0.000000 0.850557 Cd\n0.258446 0.000000 0.850557 Cd\n0.741554 0.000000 0.149443 Cd\n0.149443 0.258446 0.000000 Cd\n0.850557 0.741554 0.000000 Cd\n0.149443 0.741554 0.000000 Cd\n0.850557 0.258446 0.000000 Cd\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Ca",
"Cd",
"Cu"
],
"chemical_system": "Ca-Cd-Cu",
"density": 7.031588630866442,
"density_atomic": 0.04233256016608759,
"volume": 921.2766685262449,
"volume_molar": 14.225789171202331,
"formula_full": "Ca6 Cd32 Cu1",
"formula_reduced": "Ca6Cd32Cu",
"formula_anonymous": "AB6C32",
"energy": -52.84268871,
"energy_per_atom": -1.3549407361538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.84268871,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0875802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.526000Z",
"spacegroup": 200
},
{
"id": "mp-1221062",
"created_at": "2022-09-04T14:39:06.897513Z",
"structure_string": "Na1 Nd3 Ti3 Mn1 O12\n1.0\n5.499195 0.000000 0.000000\n0.012090 5.656948 0.000000\n0.032851 0.017159 7.885426\nNa Nd Ti Mn O\n1 3 3 1 12\ndirect\n0.497258 0.481868 0.249795 Na\n0.017041 0.949638 0.241615 Nd\n0.512514 0.550893 0.762916 Nd\n0.988599 0.051298 0.754506 Nd\n0.498357 0.021090 0.503802 Ti\n0.009893 0.511686 0.491451 Ti\n0.503607 0.004210 0.016336 Ti\n0.004033 0.495806 0.006750 Mn\n0.587411 0.023113 0.253804 O\n0.916462 0.518494 0.266886 O\n0.413663 0.971889 0.738663 O\n0.093895 0.472249 0.734175 O\n0.784599 0.804147 0.952892 O\n0.707510 0.272940 0.555983 O\n0.203987 0.197230 0.459679 O\n0.311249 0.720506 0.039027 O\n0.204607 0.177011 0.030355 O\n0.270076 0.723721 0.453331 O\n0.776420 0.780696 0.549060 O\n0.698819 0.271513 0.938975 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Nd",
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-Na-Nd-O-Ti",
"density": 5.728489056433703,
"density_atomic": 0.0815311425869986,
"volume": 245.30503762606793,
"volume_molar": 7.386307328606387,
"formula_full": "Na1 Nd3 Ti3 Mn1 O12",
"formula_reduced": "NaNd3Ti3MnO12",
"formula_anonymous": "ABC3D3E12",
"energy": -175.88603215,
"energy_per_atom": -8.7943016075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.97403215,
"band_gap": 1.0561999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0172513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.519000Z",
"spacegroup": 1
}
]
}