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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-density&page=3621",
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"results": [
{
"id": "jvasp-46738",
"created_at": "2022-09-04T14:38:03.734653Z",
"updated_at": "2022-09-04T14:38:03.734674Z",
"structure_string": "Li4 Mn1 Ni3 P4 O16\n1.0\n0.000000 4.704364 -0.008846\n5.938295 0.000000 0.000000\n0.000000 0.003793 -10.131218\nLi Mn Ni P O\n4 1 3 4 16\ndirect\n0.997052 0.250419 0.995636 Li\n0.997052 0.749581 0.995636 Li\n0.502307 0.747019 0.505626 Li\n0.502307 0.252982 0.505626 Li\n0.022174 0.000000 0.277657 Mn\n0.982171 0.500000 0.726492 Ni\n0.519325 0.500000 0.222252 Ni\n0.478640 0.000000 0.775522 Ni\n0.084949 0.500000 0.408286 P\n0.417922 0.500000 0.906125 P\n0.579438 0.000000 0.087972 P\n0.917735 0.000000 0.597880 P\n0.227352 0.705577 0.336562 O\n0.243826 0.000000 0.598949 O\n0.254008 0.000000 0.091875 O\n0.277016 0.292705 0.834752 O\n0.277016 0.707296 0.834752 O\n0.294429 0.500000 0.048659 O\n0.705929 0.000000 0.946270 O\n0.777703 0.208596 0.667711 O\n0.716799 0.207503 0.160013 O\n0.743919 0.500000 0.902605 O\n0.759260 0.500000 0.402508 O\n0.777703 0.791405 0.667711 O\n0.227352 0.294424 0.336562 O\n0.795170 0.000000 0.455316 O\n0.716799 0.792498 0.160013 O\n0.204628 0.500000 0.551042 O\n",
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"elements": [
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"Mn",
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],
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"density_atomic": 0.09893136249029862,
"volume": 283.02450603311695,
"volume_molar": 6.087190763788926,
"formula_full": "Li4 Mn1 Ni3 P4 O16",
"formula_reduced": "Li4MnNi3(PO4)4",
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{
"id": "jvasp-3591",
"created_at": "2022-09-04T14:35:48.197384Z",
"updated_at": "2022-09-04T14:35:48.197403Z",
"structure_string": "K2 Se1 Br6\n1.0\n6.375424 0.000000 3.680853\n2.125141 6.010807 3.680853\n0.000000 0.000000 7.361705\nK Se Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.749999 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Se\n0.750518 0.249481 0.249481 Br\n0.750518 0.750519 0.249481 Br\n0.249481 0.249481 0.750519 Br\n0.750518 0.249481 0.750519 Br\n0.249481 0.750519 0.249481 Br\n0.249481 0.750519 0.750519 Br\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Se",
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],
"chemical_system": "Br-K-Se",
"density": 3.7469873758078993,
"density_atomic": 0.03190231821354675,
"volume": 282.11116006542466,
"volume_molar": 18.87681239867642,
"formula_full": "K2 Se1 Br6",
"formula_reduced": "K2SeBr6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-108800",
"created_at": "2022-09-04T14:38:28.238621Z",
"updated_at": "2022-09-04T14:38:28.238636Z",
"structure_string": "Ca1 La1 Si4\n1.0\n4.180955 -0.003289 -6.119228\n-0.401917 4.161593 -6.119228\n0.002989 0.003289 7.411162\nCa La Si\n1 1 4\ndirect\n0.249999 0.750000 0.499999 Ca\n0.000000 0.000000 0.000000 La\n0.664208 0.164209 0.499999 Si\n0.586180 0.586180 -0.000002 Si\n0.835790 0.335791 0.499998 Si\n0.413819 0.413819 -0.000001 Si\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ca",
"La",
"Si"
],
"chemical_system": "Ca-La-Si",
"density": 3.7469014474455036,
"density_atomic": 0.04647249264850546,
"volume": 129.10863304408866,
"volume_molar": 12.958506025378155,
"formula_full": "Ca1 La1 Si4",
"formula_reduced": "CaLaSi4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.4952966366666667,
"spacegroup": 119
},
{
"id": "jvasp-119089",
"created_at": "2022-09-04T14:38:50.843043Z",
"updated_at": "2022-09-04T14:38:50.843063Z",
"structure_string": "Na10 Tb2 O12\n1.0\n5.877013 -0.019443 0.526369\n-3.004052 5.051270 0.526369\n-0.017765 -0.031115 11.058976\nTb Na O\n2 10 12\ndirect\n0.084137 0.915863 0.250000 Tb\n0.915862 0.084136 0.750000 Tb\n0.821538 0.643112 0.000015 Na\n0.178462 0.356889 -0.000015 Na\n0.356888 0.178462 0.499985 Na\n0.643111 0.821538 0.500016 Na\n0.583333 0.416666 0.750000 Na\n0.500000 0.000000 0.000000 Na\n0.749993 0.250007 0.250000 Na\n0.250006 0.749992 0.750000 Na\n0.416666 0.583334 0.250000 Na\n-0.000000 0.500000 0.500000 Na\n0.188180 0.042188 0.870110 O\n0.811819 0.957811 0.129891 O\n0.729475 0.564100 0.368844 O\n0.270524 0.435900 0.631157 O\n0.435900 0.270525 0.131156 O\n0.122558 0.641932 0.131195 O\n0.877441 0.358067 0.868805 O\n0.358067 0.877442 0.368805 O\n0.641932 0.122557 0.631195 O\n0.042189 0.188181 0.370109 O\n0.564099 0.729475 0.868844 O\n0.957810 0.811818 0.629891 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Na",
"O"
],
"chemical_system": "Na-O-Tb",
"density": 3.7467653730760833,
"density_atomic": 0.07320467871337577,
"volume": 327.8478974543301,
"volume_molar": 8.226442443083423,
"formula_full": "Na10 Tb2 O12",
"formula_reduced": "Na5TbO6",
"formula_anonymous": "AB5C6",
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"spacegroup": 15
},
{
"id": "jvasp-57344",
"created_at": "2022-09-04T14:38:16.505532Z",
"updated_at": "2022-09-04T14:38:16.505556Z",
"structure_string": "Mn6 P4 O16\n1.0\n0.000000 5.272623 -0.020696\n6.690621 0.000000 0.000000\n0.000000 -4.437952 -8.896605\nMn P O\n6 4 16\ndirect\n0.781979 0.654270 0.874516 Mn\n0.218020 0.345730 0.125484 Mn\n0.781979 0.845730 0.374516 Mn\n0.500000 0.500000 0.500000 Mn\n0.218020 0.154270 0.625484 Mn\n0.500000 0.000000 0.000000 Mn\n0.843645 0.336255 0.305802 P\n0.843644 0.163745 0.805802 P\n0.156355 0.836255 0.194198 P\n0.156355 0.663745 0.694198 P\n0.131192 0.657225 0.089098 O\n0.737309 0.981733 0.863325 O\n0.262691 0.018267 0.136675 O\n0.737309 0.518267 0.363325 O\n0.370180 0.794491 0.359171 O\n0.629819 0.205509 0.640829 O\n0.143399 0.374371 0.315789 O\n0.262691 0.481733 0.636675 O\n0.868807 0.342775 0.910902 O\n0.370180 0.705509 0.859171 O\n0.629820 0.294491 0.140829 O\n0.131192 0.842775 0.589098 O\n0.856601 0.625629 0.684211 O\n0.856601 0.874371 0.184211 O\n0.143399 0.125629 0.815789 O\n0.868807 0.157225 0.410902 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.7466481377069214,
"density_atomic": 0.08268112220668364,
"volume": 314.4611406580335,
"volume_molar": 7.283574048433989,
"formula_full": "Mn6 P4 O16",
"formula_reduced": "Mn3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 3.433356209549072,
"spacegroup": 14
},
{
"id": "jvasp-46370",
"created_at": "2022-09-04T14:38:11.001284Z",
"updated_at": "2022-09-04T14:38:11.001308Z",
"structure_string": "V2 Si2 O7\n1.0\n3.154708 4.161252 -0.018724\n-3.154708 4.161252 0.018724\n-0.939252 0.000000 4.564364\nV Si O\n2 2 7\ndirect\n0.687326 0.687326 -0.000000 V\n0.312673 0.312673 0.000000 V\n0.230412 0.769588 0.405629 Si\n0.769588 0.230411 0.594370 Si\n0.075450 0.596757 0.207965 O\n0.403243 0.924550 0.207965 O\n0.399723 0.600276 0.728492 O\n0.000000 -0.000000 0.500000 O\n0.600276 0.399723 0.271507 O\n0.596757 0.075449 0.792034 O\n0.924550 0.403243 0.792034 O\n",
"nsites": 11,
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"elements": [
"V",
"Si",
"O"
],
"chemical_system": "O-Si-V",
"density": 3.746538998488474,
"density_atomic": 0.09190306284795036,
"volume": 119.69133192219093,
"volume_molar": 6.552709532611956,
"formula_full": "V2 Si2 O7",
"formula_reduced": "V2Si2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 3.2664054636363637,
"spacegroup": 12
},
{
"id": "jvasp-107513",
"created_at": "2022-09-04T14:36:56.717849Z",
"updated_at": "2022-09-04T14:36:56.717876Z",
"structure_string": "Ti1 Al1\n1.0\n2.872112 -0.000000 0.000000\n-1.436056 2.487322 0.000000\n-0.000000 0.000000 4.644037\nTi Al\n1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.333332 0.666666 0.500000 Al\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ti",
"Al"
],
"chemical_system": "Al-Ti",
"density": 3.746307043823187,
"density_atomic": 0.06028384462239654,
"volume": 33.17638436180568,
"volume_molar": 9.989642826732828,
"formula_full": "Ti1 Al1",
"formula_reduced": "TiAl",
"formula_anonymous": "AB",
"energy_above_hull": 1.7093255666666671,
"spacegroup": 187
},
{
"id": "jvasp-1996",
"created_at": "2022-09-04T14:35:41.412727Z",
"updated_at": "2022-09-04T14:35:41.412760Z",
"structure_string": "Na1 I1\n1.0\n3.937125 0.000000 2.273100\n1.312375 3.711957 2.273100\n0.000000 0.000000 4.546201\nNa I\n1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.500001 0.500000 0.499999 I\n",
"nsites": 2,
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"elements": [
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"I"
],
"chemical_system": "I-Na",
"density": 3.7463061619365656,
"density_atomic": 0.030102268310512856,
"volume": 66.44017584885867,
"volume_molar": 20.00560455404897,
"formula_full": "Na1 I1",
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"formula_anonymous": "AB",
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"spacegroup": 225
},
{
"id": "jvasp-109444",
"created_at": "2022-09-04T14:38:19.581478Z",
"updated_at": "2022-09-04T14:38:19.581500Z",
"structure_string": "K2 Al1 Tl1 Br6\n1.0\n6.848726 -0.000000 3.954114\n2.282909 6.457041 3.954114\n-0.000000 -0.000000 7.908227\nK Al Tl Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Tl\n0.775305 0.224696 0.224695 Br\n0.224696 0.224696 0.775304 Br\n0.224696 0.775304 0.775304 Br\n0.224696 0.775304 0.224695 Br\n0.775305 0.224696 0.775304 Br\n0.775305 0.775304 0.224695 Br\n",
"nsites": 10,
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"elements": [
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"Br"
],
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"density_atomic": 0.028594172807407725,
"volume": 349.72160472532914,
"volume_molar": 21.060727304690133,
"formula_full": "K2 Al1 Tl1 Br6",
"formula_reduced": "K2AlTlBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-120171",
"created_at": "2022-09-04T14:38:44.903308Z",
"updated_at": "2022-09-04T14:38:44.903325Z",
"structure_string": "Sc1 O1 F4\n1.0\n-2.524125 2.524124 2.382037\n2.524125 -2.524124 2.382037\n2.524124 2.524125 -2.382037\nSc O F\n1 1 4\ndirect\n-0.106526 -0.106526 -0.000000 Sc\n0.393451 0.393451 0.000000 O\n0.962523 0.462558 0.138090 F\n0.824433 0.962523 0.499966 F\n0.462557 0.324467 0.500034 F\n0.324467 0.824433 0.861909 F\n",
"nsites": 6,
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],
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"density_atomic": 0.09883737703224811,
"volume": 60.70577933328151,
"volume_molar": 6.092979134842004,
"formula_full": "Sc1 O1 F4",
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"formula_anonymous": "ABC4",
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"spacegroup": 97
},
{
"id": "jvasp-67362",
"created_at": "2022-09-04T14:35:55.414942Z",
"updated_at": "2022-09-04T14:35:55.414974Z",
"structure_string": "Li1 Be1 Zn1\n1.0\n-1.438141 1.438141 4.359500\n1.438141 -1.438141 4.359500\n1.438141 1.438141 -4.359500\nLi Be Zn\n1 1 1\ndirect\n0.338536 0.338536 0.000000 Li\n0.009756 0.009756 0.000000 Be\n0.651709 0.651709 0.000000 Zn\n",
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},
{
"id": "jvasp-45885",
"created_at": "2022-09-04T14:38:02.501857Z",
"updated_at": "2022-09-04T14:38:02.501871Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.251485 -0.000000 0.000000\n-0.000000 4.760196 0.000000\n0.000000 0.000000 14.071309\nLi Ni P O\n4 4 4 16\ndirect\n0.000000 0.250000 0.249588 Li\n0.000000 0.750001 0.750412 Li\n0.499999 0.750001 0.250412 Li\n0.499999 0.250000 0.749588 Li\n0.000000 0.750001 0.063033 Ni\n0.000000 0.250000 0.936967 Ni\n0.499999 0.250000 0.436967 Ni\n0.499999 0.750001 0.563033 Ni\n0.499999 0.250000 0.110501 P\n0.499999 0.750001 0.889499 P\n0.000000 0.250000 0.610501 P\n0.000000 0.750001 0.389499 P\n0.257921 0.587901 0.951516 O\n0.257921 0.087901 0.048484 O\n0.242079 0.587901 0.451516 O\n0.242079 0.087901 0.548484 O\n0.313931 0.966409 0.828672 O\n0.313931 0.466408 0.171328 O\n0.686068 0.533593 0.828672 O\n0.813930 0.033592 0.671328 O\n0.757920 0.412100 0.548484 O\n0.757920 0.912100 0.451516 O\n0.742078 0.912100 0.951516 O\n0.742078 0.412100 0.048484 O\n0.186069 0.966409 0.328672 O\n0.813930 0.533593 0.328672 O\n0.686068 0.033592 0.171328 O\n0.186069 0.466408 0.671328 O\n",
"nsites": 28,
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"elements": [
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"P",
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],
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"density_atomic": 0.09832366197080662,
"volume": 284.7737710207896,
"volume_molar": 6.1248133351543,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.0650902714285717,
"spacegroup": 60
}
]
}