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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=4537",
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"results": [
{
"id": "jvasp-119032",
"created_at": "2022-09-04T14:38:32.969620Z",
"updated_at": "2022-09-04T14:38:32.969650Z",
"structure_string": "Nd4 Zn10 Sn2\n1.0\n8.580817 -0.018894 0.000000\n-7.414242 4.319698 0.000000\n0.000000 -0.000000 9.061992\nNd Zn Sn\n4 10 2\ndirect\n0.205020 0.794981 0.250000 Nd\n0.794982 0.205020 0.750000 Nd\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.814570 0.185432 0.391741 Zn\n0.185432 0.814570 0.608259 Zn\n0.814570 0.185432 0.108259 Zn\n0.185432 0.814570 0.891740 Zn\n0.656510 0.343492 0.483384 Zn\n0.343492 0.656510 0.516616 Zn\n0.656510 0.343492 0.016616 Zn\n0.343492 0.656510 0.983384 Zn\n0.394471 0.605531 0.250000 Zn\n0.605531 0.394471 0.750000 Zn\n0.554365 0.445637 0.250000 Sn\n0.445637 0.554365 0.750000 Sn\n",
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{
"id": "jvasp-110484",
"created_at": "2022-09-04T14:38:40.043776Z",
"updated_at": "2022-09-04T14:38:40.043803Z",
"structure_string": "Zn3 Si1\n1.0\n3.618156 0.000228 -3.259684\n-0.716518 3.546499 -3.259684\n-0.000186 -0.000228 4.869969\nZn Si\n3 1\ndirect\n0.750000 0.250000 0.500001 Zn\n0.249999 0.750000 0.500001 Zn\n0.500000 0.500000 0.000001 Zn\n0.000000 0.000000 0.000000 Si\n",
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},
{
"id": "jvasp-110343",
"created_at": "2022-09-04T14:38:39.818038Z",
"updated_at": "2022-09-04T14:38:39.818061Z",
"structure_string": "K3 Tl1 I6\n1.0\n7.627927 -0.000000 4.403986\n2.542642 7.191679 4.403986\n-0.000000 -0.000000 8.807971\nK Tl I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Tl\n0.760631 0.239370 0.239370 I\n0.239370 0.239370 0.760630 I\n0.239369 0.760631 0.760631 I\n0.239369 0.760631 0.239370 I\n0.760631 0.239370 0.760631 I\n0.760630 0.760631 0.239370 I\n",
"nsites": 10,
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"elements": [
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"I"
],
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"density_atomic": 0.020696042203408833,
"volume": 483.18417123989565,
"volume_molar": 29.098030922105952,
"formula_full": "K3 Tl1 I6",
"formula_reduced": "K3TlI6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-40356",
"created_at": "2022-09-04T14:38:33.052053Z",
"updated_at": "2022-09-04T14:38:33.052093Z",
"structure_string": "Ca1 Pr1 Cd2\n1.0\n0.000000 3.827200 3.827200\n3.827200 0.000000 3.827200\n3.827200 3.827200 0.000000\nCa Pr Cd\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
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"elements": [
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"Pr",
"Cd"
],
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"density": 6.010295953650926,
"density_atomic": 0.03567685158685647,
"volume": 112.117516599296,
"volume_molar": 16.87968666556493,
"formula_full": "Ca1 Pr1 Cd2",
"formula_reduced": "CaPrCd2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-111204",
"created_at": "2022-09-04T14:38:43.547308Z",
"updated_at": "2022-09-04T14:38:43.547328Z",
"structure_string": "K3 Sc1 F6\n1.0\n5.491239 -0.000000 3.170368\n1.830413 5.177190 3.170368\n-0.000000 -0.000000 6.340737\nK Sc F\n3 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 K\n0.000000 0.000000 0.000000 Sc\n0.775103 0.224897 0.224898 F\n0.224897 0.224897 0.775103 F\n0.224897 0.775103 0.775104 F\n0.224897 0.775103 0.224898 F\n0.775103 0.224897 0.775103 F\n0.775102 0.775103 0.224898 F\n",
"nsites": 10,
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],
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"volume": 180.2620019388089,
"volume_molar": 10.855631493549001,
"formula_full": "K3 Sc1 F6",
"formula_reduced": "K3ScF6",
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"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-37778",
"created_at": "2022-09-04T14:38:33.053935Z",
"updated_at": "2022-09-04T14:38:33.053959Z",
"structure_string": "Tl6 Pb2\n1.0\n3.546360 -6.142475 0.000000\n3.546360 6.142475 -0.000000\n-0.000000 0.000000 5.657000\nTl Pb\n6 2\ndirect\n0.831865 0.168135 0.750000 Tl\n0.336271 0.168135 0.750000 Tl\n0.831865 0.663729 0.750000 Tl\n0.168135 0.831865 0.250000 Tl\n0.663729 0.831865 0.250000 Tl\n0.168135 0.336271 0.250000 Tl\n0.666667 0.333333 0.250000 Pb\n0.333333 0.666667 0.750000 Pb\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Pb-Tl",
"density": 11.054416684128025,
"density_atomic": 0.03245993121448155,
"volume": 246.457700330274,
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"formula_full": "Tl6 Pb2",
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"spacegroup": 194
},
{
"id": "jvasp-119037",
"created_at": "2022-09-04T14:38:33.110334Z",
"updated_at": "2022-09-04T14:38:33.110364Z",
"structure_string": "Rb12 Hg2 S8\n1.0\n10.404937 -0.000000 0.000000\n-5.202468 9.010939 0.000000\n-0.000000 -0.000000 7.905834\nRb Hg S\n12 2 8\ndirect\n0.148240 0.296479 0.203068 Rb\n0.055302 0.527650 0.880023 Rb\n0.472350 0.944698 0.880023 Rb\n0.944699 0.472350 0.380024 Rb\n0.527650 0.472350 0.380024 Rb\n0.527651 0.055302 0.380024 Rb\n0.472350 0.527650 0.880023 Rb\n0.851761 0.148240 0.703068 Rb\n0.851761 0.703521 0.703068 Rb\n0.703521 0.851760 0.203068 Rb\n0.148240 0.851760 0.203068 Rb\n0.296479 0.148240 0.703068 Rb\n0.333333 0.666667 0.501754 Hg\n0.666667 0.333333 0.001754 Hg\n0.192271 0.807729 0.603003 S\n0.333333 0.666667 0.162940 S\n0.666667 0.333333 0.662940 S\n0.807729 0.615457 0.103003 S\n0.807729 0.192271 0.103003 S\n0.384543 0.192271 0.103003 S\n0.192271 0.384543 0.603003 S\n0.615457 0.807729 0.603003 S\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Hg",
"S"
],
"chemical_system": "Hg-Rb-S",
"density": 3.771003485677457,
"density_atomic": 0.029680108549652348,
"volume": 741.2371812318622,
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"formula_full": "Rb12 Hg2 S8",
"formula_reduced": "Rb6HgS4",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.0,
"spacegroup": 186
},
{
"id": "jvasp-110352",
"created_at": "2022-09-04T14:38:39.154758Z",
"updated_at": "2022-09-04T14:38:39.154780Z",
"structure_string": "K2 In1 Sb1 Cl6\n1.0\n6.783217 -0.000000 3.916292\n2.261073 6.395279 3.916292\n0.000000 0.000000 7.832585\nK In Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.499999 In\n0.000000 0.000000 0.000000 Sb\n0.760012 0.239988 0.239988 Cl\n0.239988 0.239988 0.760011 Cl\n0.239988 0.760012 0.760011 Cl\n0.239988 0.760012 0.239988 Cl\n0.760012 0.239988 0.760011 Cl\n0.760012 0.760012 0.239988 Cl\n",
"nsites": 10,
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"elements": [
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"Sb",
"Cl"
],
"chemical_system": "Cl-In-K-Sb",
"density": 2.5778945355414087,
"density_atomic": 0.02943063800862818,
"volume": 339.7819645319378,
"volume_molar": 20.46214818120656,
"formula_full": "K2 In1 Sb1 Cl6",
"formula_reduced": "K2InSbCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-12868",
"created_at": "2022-09-04T14:38:30.839577Z",
"updated_at": "2022-09-04T14:38:30.839601Z",
"structure_string": "Tl12 Ag4 Te8\n1.0\n7.611935 0.000000 0.000000\n0.000000 8.889505 -4.441374\n0.000000 0.072065 11.190665\nTl Ag Te\n12 4 8\ndirect\n0.289781 0.332844 0.413751 Tl\n0.492329 0.963651 0.235283 Tl\n0.489848 0.512915 0.209253 Tl\n0.510153 0.487084 0.790748 Tl\n0.007671 0.463651 0.235283 Tl\n0.989848 0.987084 0.790748 Tl\n0.789781 0.167155 0.586249 Tl\n0.710220 0.667155 0.586249 Tl\n0.992330 0.536348 0.764717 Tl\n0.010152 0.012915 0.209253 Tl\n0.210220 0.832844 0.413752 Tl\n0.507671 0.036348 0.764717 Tl\n0.669419 0.175692 0.093658 Ag\n0.330582 0.824307 0.906343 Ag\n0.830582 0.675691 0.093658 Ag\n0.169419 0.324308 0.906343 Ag\n0.274744 0.147425 0.040115 Te\n0.229023 0.190394 0.626003 Te\n0.770977 0.809605 0.373997 Te\n0.270977 0.690394 0.626004 Te\n0.729024 0.309605 0.373997 Te\n0.225256 0.647424 0.040115 Te\n0.725256 0.852574 0.959885 Te\n0.774745 0.352575 0.959885 Te\n",
"nsites": 24,
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],
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},
{
"id": "jvasp-115816",
"created_at": "2022-09-04T14:38:39.862116Z",
"updated_at": "2022-09-04T14:38:39.862135Z",
"structure_string": "Ca1 Zn1 O1\n1.0\n4.485865 -0.000000 0.000000\n-2.242933 3.884873 0.000000\n0.000000 -0.000000 4.312302\nCa Zn O\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.000000 Zn\n0.333334 0.666666 0.000000 O\n",
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],
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"volume": 75.15055517524293,
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},
{
"id": "jvasp-24951",
"created_at": "2022-09-04T14:38:30.798672Z",
"updated_at": "2022-09-04T14:38:30.798687Z",
"structure_string": "Rb2 Na1 Fe1 F6\n1.0\n5.113146 -0.000000 2.952076\n1.704382 4.820720 2.952076\n0.000000 0.000000 5.904153\nRb Na Fe F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Fe\n0.226228 0.773771 0.773772 F\n0.226228 0.773771 0.226229 F\n0.773772 0.226229 0.773771 F\n0.226229 0.226229 0.773771 F\n0.773772 0.226229 0.226229 F\n0.773772 0.773771 0.226229 F\n",
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"volume": 145.53173407686182,
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},
{
"id": "jvasp-57534",
"created_at": "2022-09-04T14:38:33.389366Z",
"updated_at": "2022-09-04T14:38:33.389389Z",
"structure_string": "Rb6 Cr2 F14\n1.0\n8.014313 0.000000 -0.000000\n-0.000000 8.014313 -0.000000\n0.000000 0.000000 5.922036\nRb Cr F\n6 2 14\ndirect\n0.188474 0.688474 0.500000 Rb\n0.688474 0.811526 0.500000 Rb\n0.311526 0.188474 0.500000 Rb\n0.811526 0.311526 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.337213 0.162787 0.000000 F\n0.837212 0.337213 0.000000 F\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.500000 F\n0.613354 0.113354 0.223523 F\n0.113354 0.386646 0.223523 F\n0.113354 0.386646 0.776477 F\n0.386646 0.886646 0.223523 F\n0.886646 0.613354 0.776477 F\n0.662787 0.837212 0.000000 F\n0.613354 0.113354 0.776477 F\n0.386646 0.886646 0.776477 F\n0.886646 0.613354 0.223523 F\n0.162787 0.662787 0.000000 F\n",
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],
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}
]
}