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{
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"results": [
{
"id": "jvasp-92286",
"created_at": "2022-09-04T14:36:16.511312Z",
"updated_at": "2022-09-04T14:36:16.511331Z",
"structure_string": "K2 Pd1 S2\n1.0\n0.000000 -0.000000 3.639318\n-4.666509 3.545152 1.819660\n-4.666509 -3.545152 1.819660\nK Pd S\n2 1 2\ndirect\n0.192309 0.307691 0.307691 K\n0.807691 0.692309 0.692309 K\n0.000000 0.000000 0.000000 Pd\n0.500000 0.220052 0.779948 S\n0.500000 0.779948 0.220052 S\n",
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"elements": [
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],
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"volume": 120.41399612881263,
"volume_molar": 14.503000683236094,
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"formula_anonymous": "AB2C2",
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"spacegroup": 71
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{
"id": "jvasp-98376",
"created_at": "2022-09-04T14:36:12.264092Z",
"updated_at": "2022-09-04T14:36:12.264118Z",
"structure_string": "K8 Pd4 Se40\n1.0\n10.714796 -0.000000 6.140979\n5.348569 11.284944 3.085895\n-0.254061 -0.017738 12.861378\nK Pd Se\n8 4 40\ndirect\n0.981457 0.056159 0.229052 K\n0.518544 0.770948 0.943841 K\n0.037625 0.943841 0.729044 K\n0.733333 0.729052 0.556159 K\n0.210510 0.556159 0.770955 K\n0.462376 0.270955 0.056159 K\n0.766668 0.443841 0.270948 K\n0.289490 0.229044 0.443841 K\n0.124994 0.250000 0.250000 Pd\n0.624996 0.250000 0.250000 Pd\n0.375007 0.750000 0.750000 Pd\n0.875005 0.750000 0.750000 Pd\n0.374674 0.587549 0.898993 Se\n0.811772 0.029905 0.542138 Se\n0.968397 0.309932 0.672413 Se\n0.138785 0.398993 0.087549 Se\n0.495354 0.320701 0.458525 Se\n0.004647 0.541475 0.679298 Se\n0.683939 0.041476 0.320702 Se\n0.125327 0.101007 0.412451 Se\n0.816062 0.679297 0.958523 Se\n0.859194 0.672411 0.190066 Se\n0.917442 0.200624 0.584026 Se\n0.616185 0.042138 0.529905 Se\n0.546118 0.458523 0.179297 Se\n0.297908 0.084026 0.700624 Se\n0.962211 0.412454 0.398993 Se\n0.221673 0.827588 0.309933 Se\n0.841679 0.970095 0.042135 Se\n0.658322 0.957864 0.029904 Se\n0.883816 0.470094 0.957861 Se\n0.774580 0.179298 0.041475 Se\n0.725421 0.958524 0.820701 Se\n0.202093 0.299376 0.915974 Se\n0.537790 0.601006 0.587546 Se\n0.450742 0.190068 0.827587 Se\n0.353910 0.529905 0.457864 Se\n0.640807 0.809933 0.327588 Se\n0.688229 0.457861 0.970095 Se\n0.049259 0.172413 0.809932 Se\n0.531604 0.327587 0.690068 Se\n0.582559 0.415973 0.799376 Se\n0.361216 0.912451 0.601007 Se\n0.278328 0.690066 0.172411 Se\n0.226343 0.898993 0.912454 Se\n0.998527 0.584021 0.299381 Se\n0.146091 0.542135 0.470095 Se\n0.501474 0.700619 0.415979 Se\n0.953884 0.820702 0.541476 Se\n0.273658 0.087546 0.101007 Se\n0.118072 0.799381 0.084021 Se\n0.381929 0.915979 0.200619 Se\n",
"nsites": 52,
"nelements": 3,
"elements": [
"K",
"Pd",
"Se"
],
"chemical_system": "K-Pd-Se",
"density": 4.114371279104092,
"density_atomic": 0.033062996347318636,
"volume": 1572.7552171543316,
"volume_molar": 18.214140959091832,
"formula_full": "K8 Pd4 Se40",
"formula_reduced": "K2PdSe10",
"formula_anonymous": "AB2C10",
"energy_above_hull": 1.2658596435897436,
"spacegroup": 122
},
{
"id": "jvasp-91229",
"created_at": "2022-09-04T14:35:54.904921Z",
"updated_at": "2022-09-04T14:35:54.904948Z",
"structure_string": "K4 Pd6 Se8\n1.0\n6.230249 0.000000 1.488924\n3.115124 5.505599 0.744461\n0.101975 0.000000 13.352681\nK Pd Se\n4 6 8\ndirect\n0.302080 0.250000 0.395840 K\n0.447919 0.250000 0.104160 K\n0.697918 0.750000 0.604160 K\n0.552079 0.750000 0.895839 K\n0.124999 0.750000 0.750000 Pd\n0.626033 0.250000 0.747931 Pd\n0.123965 0.250000 0.752069 Pd\n0.373965 0.750000 0.252069 Pd\n0.876033 0.750000 0.247931 Pd\n0.875000 0.250000 0.250000 Pd\n0.886564 0.084791 0.879211 Se\n0.765776 0.584791 0.120789 Se\n0.971356 0.915210 0.379211 Se\n0.113434 0.915210 0.120789 Se\n0.234223 0.415210 0.879211 Se\n0.028643 0.084791 0.620789 Se\n0.350566 0.415210 0.620789 Se\n0.649433 0.584791 0.379211 Se\n",
"nsites": 18,
"nelements": 3,
"elements": [
"K",
"Pd",
"Se"
],
"chemical_system": "K-Pd-Se",
"density": 5.181603272101326,
"density_atomic": 0.03937199455327404,
"volume": 457.177752974752,
"volume_molar": 15.295493226413697,
"formula_full": "K4 Pd6 Se8",
"formula_reduced": "K2Pd3Se4",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 1.0653629518518517,
"spacegroup": 70
},
{
"id": "jvasp-92670",
"created_at": "2022-09-04T14:36:01.795092Z",
"updated_at": "2022-09-04T14:36:01.795129Z",
"structure_string": "K2 Pd1 Se2\n1.0\n0.000000 0.000000 3.795415\n-4.820421 3.684623 1.897709\n-4.820421 -3.684623 1.897709\nK Pd Se\n2 1 2\ndirect\n0.197702 0.302299 0.302299 K\n0.802301 0.697701 0.697701 K\n0.000000 0.000000 0.000000 Pd\n0.500001 0.224573 0.775426 Se\n0.500001 0.775426 0.224573 Se\n",
"nsites": 5,
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"elements": [
"K",
"Pd",
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],
"chemical_system": "K-Pd-Se",
"density": 4.218798532728335,
"density_atomic": 0.03708537804566189,
"volume": 134.8240267051796,
"volume_molar": 16.23858533297181,
"formula_full": "K2 Pd1 Se2",
"formula_reduced": "K2PdSe2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.3577376866666664,
"spacegroup": 71
},
{
"id": "jvasp-100387",
"created_at": "2022-09-04T14:38:40.016707Z",
"updated_at": "2022-09-04T14:38:40.016724Z",
"structure_string": "K1 Si4 Pd4\n1.0\n6.365928 0.014016 -0.833704\n-4.901492 4.062094 -0.833704\n-0.005036 -0.014016 6.420287\nK Si Pd\n1 4 4\ndirect\n0.480237 0.480237 0.000001 K\n0.369293 0.870762 0.273841 Si\n0.596923 0.095453 0.726161 Si\n0.095452 0.369292 0.498531 Si\n0.870762 0.596923 0.501471 Si\n0.152927 0.667582 0.854348 Pd\n0.813237 0.298582 0.145654 Pd\n0.298581 0.152928 0.485347 Pd\n0.667583 0.813236 0.514655 Pd\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"Si",
"Pd"
],
"chemical_system": "K-Pd-Si",
"density": 5.762156820622692,
"density_atomic": 0.054114311210813594,
"volume": 166.3145995693934,
"volume_molar": 11.12855476722136,
"formula_full": "K1 Si4 Pd4",
"formula_reduced": "K(SiPd)4",
"formula_anonymous": "AB4C4",
"energy_above_hull": 2.3493927999999995,
"spacegroup": 87
},
{
"id": "jvasp-92571",
"created_at": "2022-09-04T14:35:48.458066Z",
"updated_at": "2022-09-04T14:35:48.458091Z",
"structure_string": "K2 Te2 Pd1\n1.0\n-0.000000 -0.000000 4.036526\n-5.392148 4.289584 2.018262\n-5.392148 -4.289584 2.018262\nK Te Pd\n2 2 1\ndirect\n0.720320 0.279680 0.279680 K\n0.279679 0.720320 0.720320 K\n0.500000 0.204151 0.795849 Te\n0.500000 0.795849 0.204151 Te\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"K",
"Te",
"Pd"
],
"chemical_system": "K-Pd-Te",
"density": 3.911163612952118,
"density_atomic": 0.02677659031142461,
"volume": 186.7302722955984,
"volume_molar": 22.49031967834444,
"formula_full": "K2 Te2 Pd1",
"formula_reduced": "K2Te2Pd",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.2021114466666668,
"spacegroup": 71
},
{
"id": "jvasp-110918",
"created_at": "2022-09-04T14:38:37.311096Z",
"updated_at": "2022-09-04T14:38:37.311131Z",
"structure_string": "K2 Te2 Pd1\n1.0\n6.388192 -0.019882 -2.196420\n-0.856824 3.741803 -5.558634\n0.003334 0.019882 6.755238\nK Te Pd\n2 2 1\ndirect\n0.296562 0.796561 0.500000 K\n0.703438 0.203438 0.500000 K\n0.773775 0.500000 0.273775 Te\n0.226224 0.499999 0.726225 Te\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"K",
"Te",
"Pd"
],
"chemical_system": "K-Pd-Te",
"density": 4.504640046197667,
"density_atomic": 0.03083964593504425,
"volume": 162.12896900733585,
"volume_molar": 19.52726945271708,
"formula_full": "K2 Te2 Pd1",
"formula_reduced": "K2Te2Pd",
"formula_anonymous": "AB2C2",
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"spacegroup": 71
},
{
"id": "jvasp-99191",
"created_at": "2022-09-04T14:36:35.661021Z",
"updated_at": "2022-09-04T14:36:35.661048Z",
"structure_string": "K4 P4 Pb4 S16\n1.0\n6.613306 0.000000 0.000000\n0.000000 6.643420 0.000000\n0.000000 0.000000 16.562063\nK P Pb S\n4 4 4 16\ndirect\n0.976434 0.250000 0.788767 K\n0.523567 0.250000 0.288767 K\n0.023567 0.750000 0.211233 K\n0.476434 0.750000 0.711232 K\n0.721967 0.750000 0.402617 P\n0.778034 0.750000 0.902617 P\n0.221967 0.250000 0.097383 P\n0.278033 0.250000 0.597383 P\n0.718410 0.250000 0.023527 Pb\n0.281591 0.750000 0.976473 Pb\n0.781591 0.250000 0.523527 Pb\n0.218410 0.750000 0.476473 Pb\n0.398798 0.002528 0.121800 S\n0.527660 0.250000 0.670697 S\n0.972341 0.250000 0.170697 S\n0.852145 0.750000 0.024336 S\n0.601203 0.502528 0.878200 S\n0.647856 0.750000 0.524336 S\n0.898798 0.502528 0.378200 S\n0.472340 0.750000 0.329303 S\n0.601203 0.997472 0.878200 S\n0.398798 0.497472 0.121800 S\n0.101202 0.497472 0.621800 S\n0.352145 0.250000 0.475664 S\n0.898798 0.997472 0.378200 S\n0.147855 0.250000 0.975664 S\n0.101202 0.002528 0.621800 S\n0.027660 0.750000 0.829302 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"P",
"Pb",
"S"
],
"chemical_system": "K-P-Pb-S",
"density": 3.701770794227264,
"density_atomic": 0.03847984121723573,
"volume": 727.653730220133,
"volume_molar": 15.65011852830252,
"formula_full": "K4 P4 Pb4 S16",
"formula_reduced": "KPPbS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.50277776,
"spacegroup": 62
},
{
"id": "jvasp-10138",
"created_at": "2022-09-04T14:37:11.736419Z",
"updated_at": "2022-09-04T14:37:11.736430Z",
"structure_string": "K4 P4 Pd2\n1.0\n5.902471 -0.000000 -0.000000\n0.000000 5.723043 -2.616919\n-0.000000 0.069534 7.718498\nK P Pd\n4 4 2\ndirect\n0.750000 0.790260 0.580520 K\n0.750000 0.420550 0.841100 K\n0.250000 0.209739 0.419480 K\n0.250000 0.579449 0.158899 K\n0.750000 0.287776 0.226743 P\n0.250000 0.061034 0.773257 P\n0.250000 0.712223 0.773257 P\n0.750000 0.938964 0.226742 P\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "K-P-Pd",
"density": 3.127735212107419,
"density_atomic": 0.03819627407316674,
"volume": 261.80564054086886,
"volume_molar": 15.76630419099075,
"formula_full": "K4 P4 Pd2",
"formula_reduced": "K2P2Pd",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.11043254,
"spacegroup": 63
},
{
"id": "jvasp-40166",
"created_at": "2022-09-04T14:37:57.934130Z",
"updated_at": "2022-09-04T14:37:57.934161Z",
"structure_string": "K4 P4 Pd4 S16\n1.0\n8.634936 -0.000000 0.000000\n0.000000 8.634936 0.000000\n0.000000 0.000000 10.397816\nK P Pd S\n4 4 4 16\ndirect\n0.000000 0.500000 0.750000 K\n0.500000 0.000000 0.750000 K\n0.500000 0.000000 0.250000 K\n0.000000 0.500000 0.250000 K\n0.749234 0.749234 0.000000 P\n0.250766 0.250766 0.000000 P\n0.249234 0.750767 0.500000 P\n0.750767 0.249234 0.500000 P\n0.000000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.228838 0.512581 0.500000 S\n0.771162 0.487419 0.500000 S\n0.012581 0.271162 0.000000 S\n0.987419 0.728838 0.000000 S\n0.487419 0.771162 0.500000 S\n0.512581 0.228838 0.500000 S\n0.857219 0.142781 0.653096 S\n0.642781 0.642781 0.153096 S\n0.357219 0.357219 0.846905 S\n0.642781 0.642781 0.846905 S\n0.857219 0.142781 0.346905 S\n0.142781 0.857219 0.346905 S\n0.271162 0.012581 0.000000 S\n0.357219 0.357219 0.153096 S\n0.142781 0.857219 0.653096 S\n0.728838 0.987419 0.000000 S\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "K-P-Pd-S",
"density": 2.6109308372691884,
"density_atomic": 0.03611583476493544,
"volume": 775.2832014611209,
"volume_molar": 16.674516314508242,
"formula_full": "K4 P4 Pd4 S16",
"formula_reduced": "KPPdS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.747599885714286,
"spacegroup": 136
},
{
"id": "jvasp-40367",
"created_at": "2022-09-04T14:37:44.955610Z",
"updated_at": "2022-09-04T14:37:44.955639Z",
"structure_string": "K4 P2 Pd1 S8\n1.0\n6.338644 0.003006 -0.000162\n0.645506 6.834620 -0.048477\n1.199241 0.185735 8.897435\nK P Pd S\n4 2 1 8\ndirect\n0.294953 0.336582 0.141494 K\n0.751726 0.213116 0.469489 K\n0.248274 0.786885 0.530512 K\n0.705046 0.663419 0.858506 K\n0.825699 0.727062 0.263269 P\n0.174300 0.272940 0.736732 P\n0.000000 0.000000 0.000000 Pd\n0.669367 0.957845 0.149607 S\n0.780004 0.466315 0.178688 S\n0.137310 0.806694 0.193226 S\n0.754802 0.736854 0.490739 S\n0.245197 0.263147 0.509262 S\n0.862689 0.193307 0.806774 S\n0.219996 0.533686 0.821312 S\n0.330632 0.042157 0.850394 S\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"S"
],
"chemical_system": "K-P-Pd-S",
"density": 2.503878981069988,
"density_atomic": 0.038910747559606995,
"volume": 385.4976051802049,
"volume_molar": 15.476805606920664,
"formula_full": "K4 P2 Pd1 S8",
"formula_reduced": "K4P2PdS8",
"formula_anonymous": "AB2C4D8",
"energy_above_hull": 1.5172105800000002,
"spacegroup": 2
},
{
"id": "jvasp-38436",
"created_at": "2022-09-04T14:37:51.031714Z",
"updated_at": "2022-09-04T14:37:51.031736Z",
"structure_string": "K6 Pr2\n1.0\n4.272966 -7.400993 -0.000000\n4.272966 7.400993 -0.000000\n0.000000 -0.000000 7.062873\nK Pr\n6 2\ndirect\n0.829323 0.658644 0.750000 K\n0.829322 0.170679 0.750000 K\n0.341357 0.170678 0.750000 K\n0.170678 0.341357 0.250000 K\n0.170679 0.829322 0.250000 K\n0.658644 0.829323 0.250000 K\n0.666667 0.333334 0.250000 Pr\n0.333334 0.666667 0.750000 Pr\n",
"nsites": 8,
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"elements": [
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],
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"density": 1.9195914053354914,
"density_atomic": 0.017908498035532884,
"volume": 446.7152959520624,
"volume_molar": 33.62727989835473,
"formula_full": "K6 Pr2",
"formula_reduced": "K3Pr",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
}
]
}