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{
"count": 146323,
"next": null,
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12193",
"results": [
{
"id": "mp-1246778",
"created_at": "2022-09-04T14:47:08.315180Z",
"structure_string": "Li4 Cd4 N4\n1.0\n8.776851 -0.458255 -0.356512\n1.194021 3.985145 0.000000\n2.132525 -0.638943 6.055514\nLi Cd N\n4 4 4\ndirect\n0.688222 0.655889 0.969311 Li\n0.311778 0.344111 0.030689 Li\n0.114057 0.442971 0.888387 Li\n0.885943 0.557029 0.111613 Li\n0.830441 0.584780 0.515004 Cd\n0.169559 0.415220 0.484996 Cd\n0.431392 0.784304 0.675384 Cd\n0.568608 0.215696 0.324616 Cd\n0.918221 0.540889 0.790072 N\n0.081779 0.459111 0.209928 N\n0.347164 0.326418 0.692843 N\n0.652836 0.673582 0.307157 N\n",
"nsites": 12,
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"elements": [
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"Cd",
"N"
],
"chemical_system": "Cd-Li-N",
"density": 4.05545900644064,
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"volume": 218.41900595646499,
"volume_molar": 10.961249987742589,
"formula_full": "Li4 Cd4 N4",
"formula_reduced": "LiCdN",
"formula_anonymous": "ABC",
"energy": -41.89171762,
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"updated_at": "2021-11-28T01:37:51.989000Z",
"spacegroup": 12
},
{
"id": "mp-1320208",
"created_at": "2022-09-04T14:47:08.327330Z",
"structure_string": "Ba4 Y2 Cr6 O14\n1.0\n-3.921626 -4.028847 -0.000067\n3.921880 -0.000050 11.814634\n-3.921628 4.028848 -0.000101\nBa Y Cr O\n4 2 6 14\ndirect\n0.409876 0.819758 0.909875 Ba\n0.909867 0.819767 0.409864 Ba\n0.090258 0.180533 0.590285 Ba\n0.590276 0.180543 0.090294 Ba\n0.250037 0.500064 0.750041 Y\n0.750047 0.500067 0.250044 Y\n0.500574 0.001097 0.500562 Cr\n0.823724 0.647413 0.823650 Cr\n0.327806 0.655572 0.327777 Cr\n0.999613 0.999311 0.999664 Cr\n0.672178 0.344382 0.672192 Cr\n0.176500 0.353014 0.176496 Cr\n0.747783 0.999881 0.252047 O\n0.252026 0.999873 0.747774 O\n0.064399 0.620057 0.064381 O\n0.555714 0.620064 0.555690 O\n0.935641 0.379847 0.935643 O\n0.444225 0.379857 0.444225 O\n0.065370 0.621966 0.556611 O\n0.556625 0.621966 0.065350 O\n0.934593 0.377945 0.443368 O\n0.443367 0.377943 0.934614 O\n0.411525 0.822883 0.411533 O\n0.914058 0.828065 0.914066 O\n0.085292 0.170684 0.085316 O\n0.588627 0.177451 0.588638 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-O-Y",
"density": 5.618085953652017,
"density_atomic": 0.06964325405107938,
"volume": 373.331205645998,
"volume_molar": 8.647127194233487,
"formula_full": "Ba4 Y2 Cr6 O14",
"formula_reduced": "Ba2YCr3O7",
"formula_anonymous": "AB2C3D7",
"energy": -217.88815265,
"energy_per_atom": -8.380313563461538,
"energy_above_hull": null,
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"energy_uncorrected": -196.27615265,
"band_gap": 0.7131999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0240298,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.136000Z",
"spacegroup": 69
},
{
"id": "mp-1096582",
"created_at": "2022-09-04T14:47:08.380314Z",
"structure_string": "Sc2 Cu1 Hg1\n1.0\n-5.437066 5.931803 8.390638\n5.437066 -5.931803 8.390638\n5.437066 5.931803 -8.390638\nSc Cu Hg\n2 1 1\ndirect\n0.000000 0.231749 0.231749 Sc\n0.000000 0.768251 0.768251 Sc\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Cu",
"Hg"
],
"chemical_system": "Cu-Hg-Sc",
"density": 0.543131169292508,
"density_atomic": 0.0036953339430813126,
"volume": 1082.4461500939872,
"volume_molar": 162.96607702465195,
"formula_full": "Sc2 Cu1 Hg1",
"formula_reduced": "Sc2CuHg",
"formula_anonymous": "ABC2",
"energy": -9.18390953,
"energy_per_atom": -2.2959773825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.18390953,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.588000Z",
"spacegroup": 71
},
{
"id": "mp-1217988",
"created_at": "2022-09-04T14:47:08.384102Z",
"structure_string": "Ta3 Ru1\n1.0\n1.669090 -2.342311 0.000000\n1.669090 2.342311 0.000000\n0.000000 0.000000 8.814198\nTa Ru\n3 1\ndirect\n0.500000 0.500000 0.763884 Ta\n0.000000 0.000000 0.500000 Ta\n0.500000 0.500000 0.236116 Ta\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ta",
"Ru"
],
"chemical_system": "Ru-Ta",
"density": 15.514565288761728,
"density_atomic": 0.05803939548876206,
"volume": 68.91870541233504,
"volume_molar": 10.375953624751386,
"formula_full": "Ta3 Ru1",
"formula_reduced": "Ta3Ru",
"formula_anonymous": "AB3",
"energy": -45.26541923,
"energy_per_atom": -11.3163548075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.26541923,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.090839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.105000Z",
"spacegroup": 65
},
{
"id": "mp-999122",
"created_at": "2022-09-04T14:47:08.385282Z",
"structure_string": "Tb1 Fe1 C2\n1.0\n2.274397 -2.957084 0.000000\n2.274397 2.957084 0.000000\n0.000000 0.000000 3.681907\nTb Fe C\n1 1 2\ndirect\n0.005028 0.994972 0.000000 Tb\n0.613066 0.386934 0.500000 Fe\n0.453201 0.856295 0.500000 C\n0.143705 0.546799 0.500000 C\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tb",
"Fe",
"C"
],
"chemical_system": "C-Fe-Tb",
"density": 8.006370255475712,
"density_atomic": 0.08076575287347933,
"volume": 49.5259420941207,
"volume_molar": 7.456304864060101,
"formula_full": "Tb1 Fe1 C2",
"formula_reduced": "TbFeC2",
"formula_anonymous": "ABC2",
"energy": -32.58619916,
"energy_per_atom": -8.14654979,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.58619916,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9867766,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.112000Z",
"spacegroup": 38
},
{
"id": "mp-1209106",
"created_at": "2022-09-04T14:47:08.092321Z",
"structure_string": "Sb8 Cl2 O12\n1.0\n2.063153 9.609210 0.000000\n-2.063153 9.609210 0.000000\n0.000000 3.991956 10.230087\nSb Cl O\n8 2 12\ndirect\n0.922798 0.922798 0.471782 Sb\n0.077202 0.077202 0.528218 Sb\n0.733545 0.733545 0.679311 Sb\n0.266455 0.266455 0.320689 Sb\n0.692457 0.692457 0.153223 Sb\n0.307543 0.307543 0.846777 Sb\n0.501451 0.501451 0.211608 Sb\n0.498549 0.498549 0.788392 Sb\n0.886521 0.886521 0.997471 Cl\n0.113479 0.113479 0.002529 Cl\n0.585813 0.585813 0.274842 O\n0.414187 0.414187 0.725158 O\n0.735078 0.735078 0.299544 O\n0.264922 0.264922 0.700456 O\n0.433539 0.433539 0.415665 O\n0.566461 0.566461 0.584335 O\n0.967951 0.967951 0.277186 O\n0.032049 0.032049 0.722814 O\n0.815473 0.815473 0.501461 O\n0.184527 0.184527 0.498539 O\n0.202773 0.202773 0.207074 O\n0.797227 0.797227 0.792926 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sb",
"Cl",
"O"
],
"chemical_system": "Cl-O-Sb",
"density": 5.063874232573687,
"density_atomic": 0.05423682244681589,
"volume": 405.62848278165615,
"volume_molar": 11.103417361710772,
"formula_full": "Sb8 Cl2 O12",
"formula_reduced": "Sb4ClO6",
"formula_anonymous": "AB4C6",
"energy": -132.11009502,
"energy_per_atom": -6.005004319090909,
"energy_above_hull": null,
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"energy_uncorrected": -122.63809502,
"band_gap": 0.0,
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"total_magnetization": 0.4852839,
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"updated_at": "2021-11-28T01:37:58.806000Z",
"spacegroup": 12
},
{
"id": "mp-1646544",
"created_at": "2022-09-04T14:47:08.744084Z",
"structure_string": "Li14 Mn10 O24\n1.0\n-0.138175 0.013529 6.518876\n6.231572 6.115997 2.212247\n-4.789207 6.160860 0.285281\nLi Mn O\n14 10 24\ndirect\n0.251690 0.416302 0.245983 Li\n0.748433 0.916996 0.753930 Li\n0.628678 0.550032 0.116622 Li\n0.126610 0.050978 0.619346 Li\n0.371300 0.783287 0.883353 Li\n0.873415 0.282365 0.380528 Li\n0.613219 0.207414 0.130072 Li\n0.113736 0.716171 0.627183 Li\n0.886342 0.617093 0.372838 Li\n0.386855 0.125859 0.869932 Li\n0.622390 0.879793 0.113589 Li\n0.122142 0.368480 0.619848 Li\n0.377612 0.453628 0.886370 Li\n0.877837 0.964889 0.380052 Li\n0.499935 0.166699 0.500082 Mn\n0.999975 0.666627 0.000082 Mn\n0.992270 0.997010 0.003629 Mn\n0.499530 0.497063 0.499852 Mn\n0.007795 0.336317 0.996285 Mn\n0.500517 0.836284 0.500092 Mn\n0.248903 0.744272 0.255998 Mn\n0.749048 0.241362 0.753286 Mn\n0.751087 0.589080 0.744003 Mn\n0.250911 0.092027 0.246724 Mn\n0.557303 0.341573 0.341306 O\n0.054294 0.841221 0.844251 O\n0.945683 0.491979 0.155857 O\n0.442648 0.991728 0.658763 O\n0.046678 0.541349 0.808890 O\n0.548150 0.036451 0.316533 O\n0.953291 0.791986 0.191218 O\n0.451720 0.297004 0.683606 O\n0.045160 0.195219 0.812630 O\n0.541659 0.701115 0.311141 O\n0.458346 0.632222 0.688804 O\n0.954856 0.138125 0.187296 O\n0.294262 0.616382 0.069440 O\n0.794547 0.110911 0.565683 O\n0.705720 0.716903 0.930636 O\n0.205351 0.222478 0.434380 O\n0.298335 0.273950 0.052368 O\n0.789443 0.756373 0.575632 O\n0.701695 0.059354 0.947595 O\n0.210586 0.576946 0.424332 O\n0.800764 0.451210 0.565133 O\n0.291363 0.927236 0.087525 O\n0.708650 0.406097 0.912456 O\n0.199269 0.882160 0.434849 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8655820111812,
"density_atomic": 0.10842817723946661,
"volume": 442.6893564206164,
"volume_molar": 5.55403670274742,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.88315027,
"energy_per_atom": -7.080898963958333,
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"band_gap": 0.9474999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.402000Z",
"spacegroup": 2
}
]
}