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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_reduced&page=3872",
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"results": [
{
"id": "jvasp-106934",
"created_at": "2022-09-04T14:36:58.354861Z",
"updated_at": "2022-09-04T14:36:58.354895Z",
"structure_string": "Ca3 Sm1\n1.0\n5.151240 -0.000000 2.974070\n1.717080 4.856636 2.974070\n-0.000000 -0.000000 5.948140\nCa Sm\n3 1\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750001 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Sm\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.019525759864063,
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"volume": 148.8087679728187,
"volume_molar": 22.403683676362355,
"formula_full": "Ca3 Sm1",
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{
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"created_at": "2022-09-04T14:36:59.793448Z",
"updated_at": "2022-09-04T14:36:59.793475Z",
"structure_string": "Ca6 Si2 O10\n1.0\n3.615073 -6.261491 -0.000000\n3.615073 6.261491 0.000000\n-0.000000 -0.000000 5.489152\nCa Si O\n6 2 10\ndirect\n0.151207 0.848792 0.231556 Ca\n0.697586 0.848792 0.231556 Ca\n0.848792 0.697586 0.731556 Ca\n0.151207 0.302413 0.231556 Ca\n0.302413 0.151207 0.731556 Ca\n0.848792 0.151207 0.731556 Ca\n0.333333 0.666667 0.765643 Si\n0.666667 0.333333 0.265644 Si\n0.666667 0.333333 0.570471 O\n0.791040 0.582080 0.165681 O\n0.208959 0.417919 0.665680 O\n0.333333 0.666667 0.070471 O\n0.208959 0.791040 0.665680 O\n0.000000 0.000000 0.973516 O\n0.000000 0.000000 0.473516 O\n0.417919 0.208959 0.165681 O\n0.582080 0.791040 0.665680 O\n0.791040 0.208959 0.165681 O\n",
"nsites": 18,
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"elements": [
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"density": 3.0513098186642944,
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"volume": 248.50211242419283,
"volume_molar": 8.31397055653241,
"formula_full": "Ca6 Si2 O10",
"formula_reduced": "Ca3SiO5",
"formula_anonymous": "AB3C5",
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"spacegroup": 186
},
{
"id": "jvasp-57811",
"created_at": "2022-09-04T14:38:01.883400Z",
"updated_at": "2022-09-04T14:38:01.883425Z",
"structure_string": "Ca9 Si3 O15\n1.0\n6.588108 -0.023578 6.673227\n2.723819 5.998710 6.673227\n-0.036744 -0.023578 9.377301\nCa Si O\n9 3 15\ndirect\n0.998994 0.497891 0.497892 Ca\n0.253911 0.705177 0.705177 Ca\n0.705178 0.705177 0.253910 Ca\n0.292146 0.743539 0.292145 Ca\n0.497893 0.497891 0.998993 Ca\n0.292146 0.292145 0.743539 Ca\n0.705178 0.253909 0.705177 Ca\n0.497892 0.998993 0.497892 Ca\n0.743539 0.292145 0.292145 Ca\n0.778711 0.778710 0.778710 Si\n0.992549 0.992547 0.992548 Si\n0.213504 0.213503 0.213503 Si\n0.673138 0.051022 0.673137 O\n0.613782 0.613781 0.613781 O\n0.763691 0.140256 0.140256 O\n0.499761 0.499760 0.499761 O\n0.140257 0.140256 0.763690 O\n0.147172 0.147171 0.147171 O\n0.360949 0.987802 0.360948 O\n0.987803 0.360948 0.360948 O\n0.673137 0.673137 0.051022 O\n0.713978 0.713977 0.713977 O\n0.051023 0.673137 0.673137 O\n0.384085 0.384084 0.384085 O\n0.926396 0.926394 0.926395 O\n0.140256 0.763691 0.140256 O\n0.360949 0.360948 0.987802 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 3.0470094476718126,
"density_atomic": 0.07233190688164737,
"volume": 373.2792506656652,
"volume_molar": 8.325704408503555,
"formula_full": "Ca9 Si3 O15",
"formula_reduced": "Ca3SiO5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 1.4641408177777775,
"spacegroup": 160
},
{
"id": "jvasp-104633",
"created_at": "2022-09-04T14:36:44.213664Z",
"updated_at": "2022-09-04T14:36:44.213681Z",
"structure_string": "Ca6 Si2 O2\n1.0\n5.754947 -0.004043 -3.301665\n-1.921320 5.409524 -3.326559\n0.007913 0.004043 6.634783\nCa Si O\n6 2 2\ndirect\n0.792421 0.250000 0.542420 Ca\n0.207578 0.749999 0.457578 Ca\n0.271648 0.271647 0.499999 Ca\n0.728353 0.228353 -0.000000 Ca\n0.728352 0.728352 0.499999 Ca\n0.271648 0.771647 -0.000000 Ca\n0.748843 0.750000 -0.001157 Si\n0.251157 0.250000 0.001157 Si\n-0.000000 0.499999 0.499999 O\n0.500000 0.000000 0.499999 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 2.6395750344319846,
"density_atomic": 0.048369032440652104,
"volume": 206.74385025728625,
"volume_molar": 12.4504056751374,
"formula_full": "Ca6 Si2 O2",
"formula_reduced": "Ca3SiO",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.5677246719999998,
"spacegroup": 74
},
{
"id": "jvasp-21665",
"created_at": "2022-09-04T14:38:34.006675Z",
"updated_at": "2022-09-04T14:38:34.006704Z",
"structure_string": "Ca3 Si4 Ir4\n1.0\n6.106191 0.000000 -2.158864\n-3.053095 5.288117 -2.158864\n0.000000 0.000000 6.476593\nCa Si Ir\n3 4 4\ndirect\n0.500000 0.500000 0.000001 Ca\n-0.000000 0.500000 0.500000 Ca\n0.500000 -0.000000 0.500000 Ca\n-0.000000 -0.000000 0.365340 Si\n0.634659 0.634660 0.634660 Si\n0.365340 -0.000000 0.000000 Si\n-0.000000 0.365340 0.000000 Si\n-0.000000 -0.000000 0.719308 Ir\n0.719308 -0.000000 0.000000 Ir\n0.280691 0.280692 0.280692 Ir\n-0.000000 0.719309 0.000001 Ir\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ca",
"Si",
"Ir"
],
"chemical_system": "Ca-Ir-Si",
"density": 7.951658498629778,
"density_atomic": 0.0525986549900163,
"volume": 209.13082287157152,
"volume_molar": 11.44922956897483,
"formula_full": "Ca3 Si4 Ir4",
"formula_reduced": "Ca3(SiIr)4",
"formula_anonymous": "A3B4C4",
"energy_above_hull": 3.1900500054545446,
"spacegroup": 217
},
{
"id": "jvasp-86881",
"created_at": "2022-09-04T14:35:49.553065Z",
"updated_at": "2022-09-04T14:35:49.553101Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n4.363838 0.064290 10.666128\n2.149699 3.798158 10.666128\n0.108418 0.064290 11.523784\nCa Si Br\n3 1 2\ndirect\n0.124154 0.124154 0.124154 Ca\n0.000000 0.000000 0.000000 Ca\n0.875847 0.875846 0.875845 Ca\n0.500000 0.500000 0.499999 Si\n0.714702 0.714702 0.714701 Br\n0.285298 0.285298 0.285298 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ca",
"Si",
"Br"
],
"chemical_system": "Br-Ca-Si",
"density": 2.7872210837936993,
"density_atomic": 0.03268459524381166,
"volume": 183.57271843946148,
"volume_molar": 18.42501250230474,
"formula_full": "Ca3 Si1 Br2",
"formula_reduced": "Ca3SiBr2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.1154113449999999,
"spacegroup": 166
},
{
"id": "jvasp-86896",
"created_at": "2022-09-04T14:36:15.564200Z",
"updated_at": "2022-09-04T14:36:15.564231Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n4.218038 0.117048 11.095358\n2.133617 3.640499 11.095358\n0.197855 0.117048 11.868432\nCa Si Br\n3 1 2\ndirect\n0.451224 0.451224 0.451222 Ca\n0.571103 0.571103 0.571101 Ca\n0.000854 0.000854 0.000854 Ca\n0.285853 0.285853 0.285852 Si\n0.841986 0.841986 0.841982 Br\n0.727984 0.727984 0.727981 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ca",
"Si",
"Br"
],
"chemical_system": "Br-Ca-Si",
"density": 3.0303774518766153,
"density_atomic": 0.035535989960203546,
"volume": 168.842911277253,
"volume_molar": 16.946596300663483,
"formula_full": "Ca3 Si1 Br2",
"formula_reduced": "Ca3SiBr2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.1136446783333333,
"spacegroup": 160
},
{
"id": "jvasp-86293",
"created_at": "2022-09-04T14:36:16.012457Z",
"updated_at": "2022-09-04T14:36:16.012476Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n4.217850 0.117115 11.095191\n2.133584 3.640301 11.095191\n0.197969 0.117115 11.868208\nCa Si Br\n3 1 2\ndirect\n0.451224 0.451226 0.451225 Ca\n0.571094 0.571096 0.571094 Ca\n0.000860 0.000860 0.000860 Ca\n0.285851 0.285853 0.285852 Si\n0.841990 0.841994 0.841991 Br\n0.727977 0.727980 0.727978 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Si",
"Br"
],
"chemical_system": "Br-Ca-Si",
"density": 3.0308824877618656,
"density_atomic": 0.035541912308304655,
"volume": 168.81477698649465,
"volume_molar": 16.943772489677993,
"formula_full": "Ca3 Si1 Br2",
"formula_reduced": "Ca3SiBr2",
"formula_anonymous": "AB2C3",
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"spacegroup": 160
},
{
"id": "jvasp-56984",
"created_at": "2022-09-04T14:36:43.119963Z",
"updated_at": "2022-09-04T14:36:43.119989Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n4.144702 -0.000029 -1.261663\n-0.727299 5.340844 -2.389039\n0.051033 0.154940 7.605963\nCa Si Br\n3 1 2\ndirect\n0.358314 0.358313 0.716613 Ca\n0.000000 0.000000 0.000000 Ca\n0.641685 0.641686 0.283386 Ca\n-0.000000 0.500000 -0.000000 Si\n0.320171 0.820139 0.640279 Br\n0.679827 0.179861 0.359721 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Br"
],
"chemical_system": "Br-Ca-Si",
"density": 3.00291087671228,
"density_atomic": 0.03521390073046862,
"volume": 170.38725831383215,
"volume_molar": 17.101600887939625,
"formula_full": "Ca3 Si1 Br2",
"formula_reduced": "Ca3SiBr2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.0822380116666666,
"spacegroup": 71
},
{
"id": "jvasp-56960",
"created_at": "2022-09-04T14:37:30.433572Z",
"updated_at": "2022-09-04T14:37:30.433592Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n2.016192 -3.492147 -0.000000\n2.016192 3.492147 -0.000000\n-0.000000 0.000000 12.000256\nCa Si Br\n3 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.649540 Ca\n0.000000 0.000000 0.350461 Ca\n0.666667 0.333332 0.500000 Si\n0.333332 0.666667 0.827611 Br\n0.333332 0.666667 0.172389 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
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],
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"density": 3.027852027715778,
"density_atomic": 0.035506375349796115,
"volume": 168.98373717086426,
"volume_molar": 16.960730856563142,
"formula_full": "Ca3 Si1 Br2",
"formula_reduced": "Ca3SiBr2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.1197696783333333,
"spacegroup": 187
},
{
"id": "jvasp-96840",
"created_at": "2022-09-04T14:36:33.197879Z",
"updated_at": "2022-09-04T14:36:33.197889Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n4.290520 0.108827 10.774529\n2.154919 3.711702 10.774529\n0.183597 0.108827 11.595919\nCa Si Br\n3 1 2\ndirect\n0.119957 0.119957 0.119957 Ca\n-0.000501 -0.000501 -0.000501 Ca\n0.900727 0.900728 0.900725 Ca\n0.283823 0.283823 0.283822 Si\n0.503651 0.503651 0.503650 Br\n0.735344 0.735344 0.735342 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Si",
"Br"
],
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"density": 2.9693005972614332,
"density_atomic": 0.03481976680751943,
"volume": 172.3159156454857,
"volume_molar": 17.295178320090017,
"formula_full": "Ca3 Si1 Br2",
"formula_reduced": "Ca3SiBr2",
"formula_anonymous": "AB2C3",
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"spacegroup": 160
},
{
"id": "jvasp-18554",
"created_at": "2022-09-04T14:36:06.593308Z",
"updated_at": "2022-09-04T14:36:06.593332Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n4.126462 0.000000 -0.937391\n-0.212943 4.120963 -0.937391\n0.063891 0.067278 9.832439\nCa Si Br\n3 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.648079 0.648078 0.296157 Ca\n0.351921 0.351922 0.703843 Ca\n0.500000 0.500000 0.000000 Si\n0.815701 0.815701 0.631402 Br\n0.184299 0.184299 0.368598 Br\n",
"nsites": 6,
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"elements": [
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],
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"density": 3.0506467639004335,
"density_atomic": 0.03577367984538024,
"volume": 167.72107387143262,
"volume_molar": 16.833998587868756,
"formula_full": "Ca3 Si1 Br2",
"formula_reduced": "Ca3SiBr2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.0996530116666666,
"spacegroup": 139
}
]
}