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{
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{
"id": "jvasp-16048",
"created_at": "2022-09-04T14:36:21.600361Z",
"updated_at": "2022-09-04T14:36:21.600383Z",
"structure_string": "Ca1 Si2\n1.0\n1.954205 -3.384783 -0.000000\n1.954205 3.384783 -0.000000\n-0.000000 0.000000 4.912805\nCa Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333332 0.666666 0.589538 Si\n0.666666 0.333332 0.410461 Si\n",
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{
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"structure_string": "Ca10 Si6\n1.0\n6.924209 0.000000 -3.173356\n-1.454344 6.769741 -3.173355\n-0.014001 -0.017325 9.110382\nCa Si\n10 6\ndirect\n0.179395 0.037980 0.717377 Ca\n0.037984 0.537980 0.717377 Ca\n0.679394 0.179392 0.717379 Ca\n0.962017 0.462019 0.282622 Ca\n0.537986 0.679391 0.717379 Ca\n0.820606 0.962019 0.282622 Ca\n0.462015 0.320608 0.282620 Ca\n0.320607 0.820608 0.282620 Ca\n0.500000 0.500000 -0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.613417 0.113418 -0.000000 Si\n0.886582 0.613418 -0.000001 Si\n0.113419 0.386582 -0.000000 Si\n0.386583 0.886582 -0.000000 Si\n0.750000 0.750000 0.499999 Si\n0.250001 0.250000 0.500000 Si\n",
"nsites": 16,
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"volume": 426.2886615841833,
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"formula_full": "Ca10 Si6",
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{
"id": "jvasp-19760",
"created_at": "2022-09-04T14:38:16.231138Z",
"updated_at": "2022-09-04T14:38:16.231156Z",
"structure_string": "Ca2 Si2\n1.0\n3.908106 0.000000 -0.000000\n0.000000 4.185835 -1.745501\n-0.000000 -0.032394 5.814029\nCa Si\n2 2\ndirect\n0.250000 0.861161 0.722318 Ca\n0.750001 0.138841 0.277683 Ca\n0.250000 0.570555 0.141108 Si\n0.750001 0.429447 0.858893 Si\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ca-Si",
"density": 2.38569850810394,
"density_atomic": 0.042154561405118154,
"volume": 94.88890090822636,
"volume_molar": 14.285857945775776,
"formula_full": "Ca2 Si2",
"formula_reduced": "CaSi",
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"energy_above_hull": 0.5951745099999997,
"spacegroup": 63
},
{
"id": "jvasp-36165",
"created_at": "2022-09-04T14:37:30.866835Z",
"updated_at": "2022-09-04T14:37:30.866862Z",
"structure_string": "Ca1 Se1\n1.0\n3.271570 3.271570 0.000000\n3.271570 0.000000 -3.271570\n-0.000000 3.271570 -3.271570\nCa Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 Se\n",
"nsites": 2,
"nelements": 2,
"elements": [
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"Se"
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"chemical_system": "Ca-Se",
"density": 2.8225137873821327,
"density_atomic": 0.02855823406060235,
"volume": 70.03234148707779,
"volume_molar": 21.087230909378505,
"formula_full": "Ca1 Se1",
"formula_reduced": "CaSe",
"formula_anonymous": "AB",
"energy_above_hull": 0.1614849999999998,
"spacegroup": 216
},
{
"id": "jvasp-1309",
"created_at": "2022-09-04T14:36:02.685939Z",
"updated_at": "2022-09-04T14:36:02.685959Z",
"structure_string": "Ca1 Se1\n1.0\n3.625027 -0.000000 2.092911\n1.208343 3.417709 2.092911\n0.000000 0.000000 4.185821\nCa Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Se\n",
"nsites": 2,
"nelements": 2,
"elements": [
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"chemical_system": "Ca-Se",
"density": 3.811603690791651,
"density_atomic": 0.038565859566214576,
"volume": 51.85933938711144,
"volume_molar": 15.615212075489861,
"formula_full": "Ca1 Se1",
"formula_reduced": "CaSe",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-123650",
"created_at": "2022-09-04T14:38:52.448890Z",
"updated_at": "2022-09-04T14:38:52.448918Z",
"structure_string": "Ca1 Se2\n1.0\n2.385590 -3.907934 -1.001012\n2.191577 3.795921 -0.000001\n-1.159992 0.669721 5.514774\nCa Se\n1 2\ndirect\n0.000000 0.333354 0.166667 Ca\n0.804720 0.735684 0.428224 Se\n0.195280 -0.069037 0.905109 Se\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Ca-Se",
"density": 3.601382648053306,
"density_atomic": 0.0328609883605291,
"volume": 91.29366308420117,
"volume_molar": 18.326109652969176,
"formula_full": "Ca1 Se2",
"formula_reduced": "CaSe2",
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"spacegroup": 12
},
{
"id": "jvasp-22931",
"created_at": "2022-09-04T14:37:32.670447Z",
"updated_at": "2022-09-04T14:37:32.670467Z",
"structure_string": "Ca20 Sb12\n1.0\n8.234640 0.000000 0.000000\n0.000000 9.540718 0.000000\n0.000000 0.000000 12.558001\nCa Sb\n20 12\ndirect\n0.307938 0.959673 0.077963 Ca\n0.964255 0.750000 0.003979 Ca\n0.464255 0.250000 0.496021 Ca\n0.035745 0.250000 0.996021 Ca\n0.535745 0.750000 0.503979 Ca\n0.845138 0.250000 0.706978 Ca\n0.654862 0.250000 0.206978 Ca\n0.154862 0.750000 0.293022 Ca\n0.819471 0.750000 0.727375 Ca\n0.319471 0.250000 0.772625 Ca\n0.345138 0.750000 0.793022 Ca\n0.680529 0.750000 0.227375 Ca\n0.807938 0.459673 0.422037 Ca\n0.307938 0.540327 0.077963 Ca\n0.192062 0.959673 0.577963 Ca\n0.692062 0.040327 0.922037 Ca\n0.192062 0.540327 0.577963 Ca\n0.692062 0.459673 0.922037 Ca\n0.807938 0.040327 0.422037 Ca\n0.180529 0.250000 0.272625 Ca\n0.074326 0.250000 0.514661 Sb\n0.574326 0.750000 0.985339 Sb\n0.439683 0.510728 0.328599 Sb\n0.939683 0.489272 0.171401 Sb\n0.560317 0.010728 0.671401 Sb\n0.439683 0.989272 0.328599 Sb\n0.560317 0.489272 0.671401 Sb\n0.060317 0.510728 0.828599 Sb\n0.939683 0.010728 0.171401 Sb\n0.425674 0.250000 0.014661 Sb\n0.060317 0.989272 0.828599 Sb\n0.925674 0.750000 0.485339 Sb\n",
"nsites": 32,
"nelements": 2,
"elements": [
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"Sb"
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"chemical_system": "Ca-Sb",
"density": 3.8082552139609143,
"density_atomic": 0.03243424463931548,
"volume": 986.6115383865265,
"volume_molar": 18.567229873761892,
"formula_full": "Ca20 Sb12",
"formula_reduced": "Ca5Sb3",
"formula_anonymous": "A3B5",
"energy_above_hull": 0.35368725625,
"spacegroup": 62
},
{
"id": "jvasp-36463",
"created_at": "2022-09-04T14:37:28.194507Z",
"updated_at": "2022-09-04T14:37:28.194528Z",
"structure_string": "Ca3 Sb2\n1.0\n5.742690 0.000000 0.000000\n0.000000 5.742690 0.000000\n0.000000 0.000000 5.742690\nCa Sb\n3 2\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 5,
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"elements": [
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"density": 3.1894129720159508,
"density_atomic": 0.02640121327310154,
"volume": 189.38523575710707,
"volume_molar": 22.81009095190168,
"formula_full": "Ca3 Sb2",
"formula_reduced": "Ca3Sb2",
"formula_anonymous": "A2B3",
"energy_above_hull": 0.3721636100000001,
"spacegroup": 221
},
{
"id": "jvasp-86999",
"created_at": "2022-09-04T14:35:46.138744Z",
"updated_at": "2022-09-04T14:35:46.138769Z",
"structure_string": "Ca2 Sb4\n1.0\n4.315330 0.000000 0.000000\n0.000000 4.488739 -1.199101\n0.000000 -0.100685 8.891314\nCa Sb\n2 4\ndirect\n0.250000 0.886615 0.290760 Ca\n0.750000 0.113384 0.709240 Ca\n0.250000 0.240820 0.013735 Sb\n0.750000 0.759180 0.986265 Sb\n0.250000 0.568179 0.621857 Sb\n0.750000 0.431821 0.378143 Sb\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"density": 5.485215434337135,
"density_atomic": 0.03494320071642061,
"volume": 171.70722420915675,
"volume_molar": 17.234084561607027,
"formula_full": "Ca2 Sb4",
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"spacegroup": 11
},
{
"id": "jvasp-76219",
"created_at": "2022-09-04T14:36:20.859330Z",
"updated_at": "2022-09-04T14:36:20.859360Z",
"structure_string": "Ca10 Sb6\n1.0\n9.031500 0.000000 0.000000\n-4.515751 7.821509 -0.000000\n0.000000 -0.000000 6.917966\nCa Sb\n10 6\ndirect\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.500000 Ca\n0.666667 0.333333 0.000000 Ca\n0.333333 0.666667 0.500000 Ca\n0.252222 -0.000000 0.250000 Ca\n0.252222 0.252222 0.750000 Ca\n0.000000 0.747778 0.750000 Ca\n0.000000 0.252222 0.250000 Ca\n0.747778 0.747778 0.250000 Ca\n0.747778 -0.000000 0.750000 Ca\n0.611531 -0.000000 0.250000 Sb\n0.611531 0.611531 0.750000 Sb\n0.000000 0.388469 0.750000 Sb\n0.000000 0.611531 0.250000 Sb\n0.388469 0.388469 0.250000 Sb\n0.388469 -0.000000 0.750000 Sb\n",
"nsites": 16,
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"elements": [
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"density": 3.8442655613371683,
"density_atomic": 0.03274093847959868,
"volume": 488.6848313761628,
"volume_molar": 18.39330526140073,
"formula_full": "Ca10 Sb6",
"formula_reduced": "Ca5Sb3",
"formula_anonymous": "A3B5",
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"spacegroup": 193
},
{
"id": "jvasp-8219",
"created_at": "2022-09-04T14:38:13.740646Z",
"updated_at": "2022-09-04T14:38:13.740663Z",
"structure_string": "Ca4 Sb2\n1.0\n4.559164 0.000000 -1.254265\n-0.345059 4.546088 -1.254265\n0.019739 0.021294 8.985002\nCa Sb\n4 2\ndirect\n0.669846 0.669846 0.339692 Ca\n0.994818 0.494818 0.989639 Ca\n0.319780 0.319780 0.639561 Ca\n0.494819 0.994818 0.989639 Ca\n0.858870 0.858871 0.717742 Sb\n0.130764 0.130763 0.261528 Sb\n",
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"elements": [
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],
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"density": 3.5961767087675622,
"density_atomic": 0.03217677006108858,
"volume": 186.4699281067931,
"volume_molar": 18.71580257610314,
"formula_full": "Ca4 Sb2",
"formula_reduced": "Ca2Sb",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-1333",
"created_at": "2022-09-04T14:35:53.196715Z",
"updated_at": "2022-09-04T14:35:53.196734Z",
"structure_string": "Ca1 S1\n1.0\n3.480036 -0.000000 2.009200\n1.160012 3.281010 2.009200\n0.000000 0.000000 4.018400\nCa S\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 S\n",
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"elements": [
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"density_atomic": 0.04358986659091843,
"volume": 45.88222347110103,
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"formula_full": "Ca1 S1",
"formula_reduced": "CaS",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 225
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}