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{
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"results": [
{
"id": "jvasp-57544",
"created_at": "2022-09-04T14:36:46.734248Z",
"updated_at": "2022-09-04T14:36:46.734275Z",
"structure_string": "Si6 O12\n1.0\n4.615528 -7.994330 -0.000000\n4.615528 7.994330 0.000000\n-0.000000 0.000000 5.268412\nSi O\n6 12\ndirect\n0.558305 0.116610 0.750000 Si\n0.116610 0.558305 0.250000 Si\n0.441695 0.558305 0.250000 Si\n0.441695 0.883390 0.250000 Si\n0.558305 0.441695 0.750000 Si\n0.883390 0.441695 0.750000 Si\n0.524357 0.762179 0.250000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.475643 0.237822 0.750000 O\n0.762179 0.524357 0.750000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.237822 0.762179 0.250000 O\n0.762179 0.237822 0.750000 O\n0.237822 0.475643 0.250000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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"formula_full": "Si6 O12",
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{
"id": "jvasp-91213",
"created_at": "2022-09-04T14:36:07.076526Z",
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"structure_string": "Si6 O12\n1.0\n4.577211 -0.000000 1.611295\n1.817332 6.777340 2.144396\n-0.016873 0.047090 7.354828\nSi O\n6 12\ndirect\n0.037145 0.750000 0.250001 Si\n0.904498 0.818642 0.848713 Si\n0.571852 0.681358 0.651290 Si\n0.095501 0.181358 0.151289 Si\n0.428148 0.318642 0.348712 Si\n0.962855 0.250000 0.750001 Si\n0.732839 0.785681 0.430471 O\n0.948990 0.714319 0.069531 O\n0.371232 0.239547 0.181238 O\n0.705041 0.442565 0.680356 O\n0.207984 0.739547 0.681238 O\n0.051010 0.285681 0.930470 O\n0.267161 0.214319 0.569530 O\n0.172038 0.942565 0.180356 O\n0.294959 0.557435 0.319645 O\n0.827962 0.057435 0.819645 O\n0.628768 0.760453 0.818764 O\n0.792016 0.260453 0.318763 O\n",
"nsites": 18,
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"elements": [
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"density": 2.625398921924023,
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"volume": 228.01638243881712,
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"formula_full": "Si6 O12",
"formula_reduced": "SiO2",
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"spacegroup": 15
},
{
"id": "jvasp-57447",
"created_at": "2022-09-04T14:38:33.464340Z",
"updated_at": "2022-09-04T14:38:33.464351Z",
"structure_string": "Si6 O12\n1.0\n4.568097 0.000105 -0.821579\n-0.332101 4.695044 -1.845923\n-0.009359 -0.030966 6.846603\nSi O\n6 12\ndirect\n0.670742 0.691040 0.673335 Si\n0.329259 0.308957 0.326664 Si\n0.750000 0.356627 -0.000000 Si\n0.170741 0.982292 0.673335 Si\n0.250000 0.643371 0.000000 Si\n0.829259 0.017705 0.326664 Si\n0.539201 0.547935 0.850587 O\n0.317768 0.656199 0.517086 O\n0.539699 0.036543 0.818977 O\n0.182232 0.139113 0.482913 O\n0.682232 0.343798 0.482913 O\n0.960301 0.217565 0.181022 O\n0.960800 0.697348 0.149412 O\n0.039699 0.782432 0.818978 O\n0.039200 0.302650 0.850587 O\n0.460301 0.963454 0.181022 O\n0.817768 0.860884 0.517086 O\n0.460800 0.452062 0.149412 O\n",
"nsites": 18,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "O-Si",
"density": 4.085220293068326,
"density_atomic": 0.12283627328087912,
"volume": 146.53651986690406,
"volume_molar": 4.902575272883516,
"formula_full": "Si6 O12",
"formula_reduced": "SiO2",
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"energy_above_hull": 1.4443685333333338,
"spacegroup": 15
},
{
"id": "jvasp-34330",
"created_at": "2022-09-04T14:36:38.554894Z",
"updated_at": "2022-09-04T14:36:38.554922Z",
"structure_string": "Si6 O12\n1.0\n3.684019 -6.380908 -0.000000\n3.684019 6.380908 0.000000\n0.000000 0.000000 7.072515\nSi O\n6 12\ndirect\n0.766943 0.533885 0.250000 Si\n0.233057 0.466116 0.750000 Si\n0.766943 0.233057 0.583333 Si\n0.533885 0.766943 0.416667 Si\n0.233057 0.766943 0.083333 Si\n0.466116 0.233057 0.916666 Si\n0.612396 0.387604 0.083333 O\n0.683061 -0.000000 0.500000 O\n0.316939 0.316939 0.833332 O\n0.612396 0.224793 0.750000 O\n0.387604 0.612396 0.583333 O\n0.387604 0.775207 0.250000 O\n-0.000000 0.683061 0.166667 O\n0.775207 0.387604 0.416667 O\n0.316939 -0.000000 0.000000 O\n0.224793 0.612396 0.916666 O\n-0.000000 0.316939 0.666667 O\n0.683061 0.683061 0.333333 O\n",
"nsites": 18,
"nelements": 2,
"elements": [
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"chemical_system": "O-Si",
"density": 1.8003342200833796,
"density_atomic": 0.05413327321180565,
"volume": 332.5126845659588,
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"formula_full": "Si6 O12",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.4027052000000002,
"spacegroup": 179
},
{
"id": "jvasp-10793",
"created_at": "2022-09-04T14:38:04.699008Z",
"updated_at": "2022-09-04T14:38:04.699032Z",
"structure_string": "Si6 N8\n1.0\n5.304431 0.000000 -1.875399\n-2.652215 4.593771 -1.875399\n0.000000 0.000000 5.626198\nSi N\n6 8\ndirect\n0.750000 0.375000 0.625000 Si\n0.125001 0.875000 0.250000 Si\n0.375000 0.625000 0.750000 Si\n0.625001 0.750000 0.375000 Si\n0.875000 0.250000 0.125000 Si\n0.250000 0.125000 0.875000 Si\n0.062376 0.062376 0.062376 N\n0.937624 0.500000 -0.000000 N\n0.500000 -0.000000 0.937624 N\n0.000001 0.937624 0.500000 N\n0.500000 -0.000000 0.437624 N\n0.000000 0.437624 0.500000 N\n0.562376 0.562376 0.562376 N\n0.437624 0.500000 -0.000000 N\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Si",
"N"
],
"chemical_system": "N-Si",
"density": 3.3983015099485048,
"density_atomic": 0.10211860593122563,
"volume": 137.0954868834447,
"volume_molar": 5.897202282663126,
"formula_full": "Si6 N8",
"formula_reduced": "Si3N4",
"formula_anonymous": "A3B4",
"energy_above_hull": 4.7338041142857135,
"spacegroup": 220
},
{
"id": "jvasp-9113",
"created_at": "2022-09-04T14:37:42.685133Z",
"updated_at": "2022-09-04T14:37:42.685156Z",
"structure_string": "Si6 N8\n1.0\n4.776644 0.000000 2.757796\n1.592215 4.503463 2.757796\n-0.000000 -0.000000 5.515594\nSi N\n6 8\ndirect\n0.500000 0.000000 0.500000 Si\n0.000001 0.500000 0.500000 Si\n0.500000 0.500000 0.000001 Si\n0.500000 0.500000 0.500000 Si\n0.125000 0.125000 0.125000 Si\n0.875000 0.874999 0.875001 Si\n0.742564 0.742563 0.742564 N\n0.257437 0.257436 0.727689 N\n0.257437 0.727689 0.257437 N\n0.727689 0.257436 0.257437 N\n0.742563 0.272311 0.742564 N\n0.272311 0.742563 0.742563 N\n0.257437 0.257436 0.257437 N\n0.742564 0.742563 0.272312 N\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Si",
"N"
],
"chemical_system": "N-Si",
"density": 3.9266600366504467,
"density_atomic": 0.1179957245508434,
"volume": 118.64836673779239,
"volume_molar": 5.103694038850628,
"formula_full": "Si6 N8",
"formula_reduced": "Si3N4",
"formula_anonymous": "A3B4",
"energy_above_hull": 4.742816971428571,
"spacegroup": 227
},
{
"id": "jvasp-9180",
"created_at": "2022-09-04T14:36:32.280793Z",
"updated_at": "2022-09-04T14:36:32.280810Z",
"structure_string": "Si6 N8\n1.0\n3.832956 -6.638874 0.000000\n3.832956 6.638874 0.000000\n0.000000 0.000000 2.931329\nSi N\n6 8\ndirect\n0.174711 0.768689 0.250000 Si\n0.768690 0.593980 0.750000 Si\n0.406021 0.174710 0.750000 Si\n0.593980 0.825291 0.250000 Si\n0.231312 0.406021 0.250000 Si\n0.825291 0.231312 0.750000 Si\n0.333334 0.666667 0.250000 N\n0.666667 0.333334 0.750000 N\n0.330221 0.030656 0.250000 N\n0.030656 0.700433 0.750000 N\n0.299567 0.330222 0.750000 N\n0.700434 0.669779 0.250000 N\n0.669780 0.969345 0.750000 N\n0.969345 0.299568 0.250000 N\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Si",
"N"
],
"chemical_system": "N-Si",
"density": 3.122929976768801,
"density_atomic": 0.09384372008041665,
"volume": 149.18419674756186,
"volume_molar": 6.417201657009654,
"formula_full": "Si6 N8",
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"formula_anonymous": "A3B4",
"energy_above_hull": 4.721966971428571,
"spacegroup": 176
},
{
"id": "jvasp-8188",
"created_at": "2022-09-04T14:37:05.131263Z",
"updated_at": "2022-09-04T14:37:05.131276Z",
"structure_string": "Si6 Mo3\n1.0\n2.323271 -4.024023 0.000000\n2.323271 4.024023 -0.000000\n-0.000000 -0.000000 6.638423\nSi Mo\n6 3\ndirect\n0.164147 0.835853 0.833333 Si\n0.328295 0.164147 0.166667 Si\n0.835853 0.671705 0.500000 Si\n0.835853 0.164147 0.833333 Si\n0.671705 0.835853 0.166667 Si\n0.164147 0.328295 0.500000 Si\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.166667 Mo\n0.500000 0.500000 0.833333 Mo\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Mo-Si",
"density": 6.104860296984659,
"density_atomic": 0.0725082236812893,
"volume": 124.1238516552219,
"volume_molar": 8.305458959345614,
"formula_full": "Si6 Mo3",
"formula_reduced": "Si2Mo",
"formula_anonymous": "AB2",
"energy_above_hull": 3.5213776999999995,
"spacegroup": 180
},
{
"id": "jvasp-37268",
"created_at": "2022-09-04T14:37:58.836668Z",
"updated_at": "2022-09-04T14:37:58.836694Z",
"structure_string": "Si6 Mo2 Pt4\n1.0\n3.524225 0.000000 0.000000\n0.000000 5.560296 0.000000\n0.000000 0.000000 9.288292\nSi Mo Pt\n6 2 4\ndirect\n0.499999 0.826447 0.434994 Si\n0.499999 0.814281 0.777322 Si\n0.000000 0.657117 0.126488 Si\n0.499999 0.326447 0.565006 Si\n0.499999 0.314281 0.222678 Si\n0.000000 0.157116 0.873512 Si\n0.000000 -0.001125 0.605283 Mo\n0.000000 0.498875 0.394717 Mo\n0.000000 -0.001153 0.285795 Pt\n0.499999 0.003134 0.029196 Pt\n0.000000 0.498848 0.714205 Pt\n0.499999 0.503134 0.970803 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Mo",
"Pt"
],
"chemical_system": "Mo-Pt-Si",
"density": 10.407206706935531,
"density_atomic": 0.06593011703488612,
"volume": 182.01090093091062,
"volume_molar": 9.13412721050299,
"formula_full": "Si6 Mo2 Pt4",
"formula_reduced": "Si3MoPt2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 3.724365750000001,
"spacegroup": 26
},
{
"id": "jvasp-37240",
"created_at": "2022-09-04T14:37:56.487205Z",
"updated_at": "2022-09-04T14:37:56.487229Z",
"structure_string": "Si6 Mo2\n1.0\n2.633473 -4.561309 -0.000000\n2.633473 4.561309 0.000000\n-0.000000 -0.000000 4.881132\nSi Mo\n6 2\ndirect\n0.823324 0.646648 0.250000 Si\n0.353350 0.176675 0.250000 Si\n0.823324 0.176675 0.250000 Si\n0.176675 0.353350 0.750000 Si\n0.646648 0.823324 0.750000 Si\n0.176675 0.823324 0.750000 Si\n0.666666 0.333332 0.750000 Mo\n0.333332 0.666666 0.250000 Mo\n",
"nsites": 8,
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"elements": [
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"density": 5.103363843202252,
"density_atomic": 0.06822147028134122,
"volume": 117.265136136886,
"volume_molar": 8.827339450711126,
"formula_full": "Si6 Mo2",
"formula_reduced": "Si3Mo",
"formula_anonymous": "AB3",
"energy_above_hull": 3.939192925,
"spacegroup": 194
},
{
"id": "jvasp-20140",
"created_at": "2022-09-04T14:37:32.693607Z",
"updated_at": "2022-09-04T14:37:32.693635Z",
"structure_string": "Si6 Mo10\n1.0\n4.643276 0.000000 1.672363\n2.321638 6.870356 0.836181\n-0.006451 0.000000 7.300065\nSi Mo\n6 10\ndirect\n0.832639 0.500000 0.834724 Si\n0.667363 0.165276 0.500000 Si\n0.332638 0.834725 0.500000 Si\n0.167363 0.500000 0.165275 Si\n0.750001 0.000000 -0.000000 Si\n0.250000 0.000000 -0.000000 Si\n0.275088 0.148190 0.301634 Mo\n0.724913 0.851811 0.698366 Mo\n0.423278 0.301634 0.851811 Mo\n0.576723 0.698366 0.148189 Mo\n0.923278 0.851811 0.301633 Mo\n0.224913 0.698366 0.851811 Mo\n0.775089 0.301634 0.148189 Mo\n0.076723 0.148190 0.698366 Mo\n0.750001 0.500000 0.500000 Mo\n0.250000 0.500000 0.500000 Mo\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Mo-Si",
"density": 8.039999609336824,
"density_atomic": 0.06868332486566407,
"volume": 232.9531954268956,
"volume_molar": 8.76798083345346,
"formula_full": "Si6 Mo10",
"formula_reduced": "Si3Mo5",
"formula_anonymous": "A3B5",
"energy_above_hull": 5.6895806625,
"spacegroup": 140
},
{
"id": "jvasp-56319",
"created_at": "2022-09-04T14:37:04.030056Z",
"updated_at": "2022-09-04T14:37:04.030087Z",
"structure_string": "Si6 Ir2\n1.0\n2.407084 -4.169191 0.000000\n2.407084 4.169191 -0.000000\n0.000000 0.000000 6.471293\nSi Ir\n6 2\ndirect\n0.666491 0.833244 0.580291 Si\n0.333507 0.166754 0.080291 Si\n0.833244 0.666491 0.080291 Si\n0.166754 0.833245 0.580291 Si\n0.833245 0.166754 0.080291 Si\n0.166754 0.333507 0.580291 Si\n0.666666 0.333332 0.758125 Ir\n0.333332 0.666666 0.258125 Ir\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Si",
"Ir"
],
"chemical_system": "Ir-Si",
"density": 7.069171314305768,
"density_atomic": 0.061592224536551034,
"volume": 129.88652480399557,
"volume_molar": 9.777436689961158,
"formula_full": "Si6 Ir2",
"formula_reduced": "Si3Ir",
"formula_anonymous": "AB3",
"energy_above_hull": 3.547576725,
"spacegroup": 186
}
]
}