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{
"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",
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"formula_full": "Ca10 Sb6",
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{
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"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,
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"elements": [
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"formula_full": "Ca2 Sb4",
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},
{
"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,
"nelements": 2,
"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",
"formula_anonymous": "AB2",
"energy_above_hull": 0.7836177888888889,
"spacegroup": 12
},
{
"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-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,
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"elements": [
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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",
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"spacegroup": 216
},
{
"id": "jvasp-36385",
"created_at": "2022-09-04T14:37:27.690924Z",
"updated_at": "2022-09-04T14:37:27.690952Z",
"structure_string": "Ca2 Si1\n1.0\n3.569385 3.569385 0.000000\n3.569385 -0.000000 -3.569385\n0.000000 3.569385 -3.569385\nCa Si\n2 1\ndirect\n0.250000 0.250000 0.250000 Ca\n0.749999 0.749999 0.749999 Ca\n0.000000 0.000000 0.000000 Si\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"chemical_system": "Ca-Si",
"density": 1.9762083098531682,
"density_atomic": 0.032984588952842134,
"volume": 90.95156542011428,
"volume_molar": 18.257437643409226,
"formula_full": "Ca2 Si1",
"formula_reduced": "Ca2Si",
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"spacegroup": 225
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{
"id": "jvasp-16869",
"created_at": "2022-09-04T14:38:33.150751Z",
"updated_at": "2022-09-04T14:38:33.150767Z",
"structure_string": "Ca1 Si2\n1.0\n2.057943 -3.564463 -0.000000\n2.057943 3.564463 0.000000\n0.000000 0.000000 4.246217\nCa Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333332 0.666666 0.500000 Si\n0.666666 0.333332 0.500000 Si\n",
"nsites": 3,
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"elements": [
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"density": 2.565580762166343,
"density_atomic": 0.048157243668775024,
"volume": 62.29592417360857,
"volume_molar": 12.50516080492525,
"formula_full": "Ca1 Si2",
"formula_reduced": "CaSi2",
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"spacegroup": 191
},
{
"id": "jvasp-13745",
"created_at": "2022-09-04T14:36:31.018295Z",
"updated_at": "2022-09-04T14:36:31.018333Z",
"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,
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"formula_full": "Ca2 Si2",
"formula_reduced": "CaSi",
"formula_anonymous": "AB",
"energy_above_hull": 0.5951745099999997,
"spacegroup": 63
},
{
"id": "jvasp-19868",
"created_at": "2022-09-04T14:36:57.110905Z",
"updated_at": "2022-09-04T14:36:57.110933Z",
"structure_string": "Ca2 Si4\n1.0\n4.110363 0.000000 -1.242332\n-0.375487 4.093178 -1.242332\n0.005318 0.005828 7.438509\nCa Si\n2 4\ndirect\n0.624999 0.875001 0.750001 Ca\n0.375000 0.125000 0.250000 Ca\n0.210126 0.460127 0.920254 Si\n0.960125 0.710127 0.420254 Si\n0.039874 0.289874 0.579747 Si\n0.789873 0.539874 0.079747 Si\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"Si"
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"chemical_system": "Ca-Si",
"density": 2.552948852081049,
"density_atomic": 0.047920136351418195,
"volume": 125.20832486784921,
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"formula_full": "Ca2 Si4",
"formula_reduced": "CaSi2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.5960592066666663,
"spacegroup": 141
},
{
"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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"density": 2.38569850810394,
"density_atomic": 0.042154561405118154,
"volume": 94.88890090822636,
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"formula_full": "Ca2 Si2",
"formula_reduced": "CaSi",
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"energy_above_hull": 0.5951745099999997,
"spacegroup": 63
},
{
"id": "jvasp-20336",
"created_at": "2022-09-04T14:38:27.546264Z",
"updated_at": "2022-09-04T14:38:27.546287Z",
"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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"elements": [
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"density": 2.217589516288905,
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"volume": 426.2886615841833,
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"formula_full": "Ca10 Si6",
"formula_reduced": "Ca5Si3",
"formula_anonymous": "A3B5",
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"spacegroup": 140
},
{
"id": "jvasp-9127",
"created_at": "2022-09-04T14:36:51.992718Z",
"updated_at": "2022-09-04T14:36:51.992735Z",
"structure_string": "Ca8 Si4\n1.0\n4.814795 0.000000 0.000000\n-0.000000 7.533483 0.000000\n0.000000 0.000000 8.988871\nCa Si\n8 4\ndirect\n0.750001 0.343888 0.074816 Ca\n0.250000 0.656112 0.925183 Ca\n0.750001 0.843888 0.425183 Ca\n0.250000 0.156112 0.574816 Ca\n0.250000 0.019505 0.180392 Ca\n0.750001 0.980495 0.819608 Ca\n0.250000 0.519505 0.319608 Ca\n0.750001 0.480495 0.680392 Ca\n0.250000 0.752023 0.604119 Si\n0.750001 0.247977 0.395881 Si\n0.250000 0.252023 0.895881 Si\n0.750001 0.747977 0.104119 Si\n",
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"volume": 326.0459134790339,
"volume_molar": 16.36245320994603,
"formula_full": "Ca8 Si4",
"formula_reduced": "Ca2Si",
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"spacegroup": 62
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