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{
"id": "jvasp-16126",
"created_at": "2022-09-04T14:36:43.665258Z",
"updated_at": "2022-09-04T14:36:43.665276Z",
"structure_string": "Y2 Al3 Si2\n1.0\n4.060429 0.000000 -0.000000\n-2.030214 5.022469 -0.996421\n-0.000000 0.022390 6.661954\nY Al Si\n2 3 2\ndirect\n0.380403 0.760804 0.678825 Y\n0.619598 0.239196 0.321175 Y\n0.694599 0.389197 0.866233 Al\n0.000000 0.000000 0.000000 Al\n0.305402 0.610803 0.133767 Al\n0.906576 0.813148 0.360822 Si\n0.093426 0.186852 0.639178 Si\n",
"nsites": 7,
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"elements": [
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{
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"created_at": "2022-09-04T14:36:48.096428Z",
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"structure_string": "K2 Sn2 O3\n1.0\n5.166002 -0.042690 2.779347\n1.641570 4.898434 2.779347\n-0.059848 -0.042690 5.865899\nK Sn O\n2 2 3\ndirect\n0.500000 0.500000 0.500001 K\n0.000000 0.000000 0.000000 K\n0.244311 0.244311 0.244311 Sn\n0.755689 0.755688 0.755691 Sn\n0.000000 0.500000 0.000000 O\n-0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.000000 O\n",
"nsites": 7,
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"elements": [
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{
"id": "jvasp-37489",
"created_at": "2022-09-04T14:38:05.382429Z",
"updated_at": "2022-09-04T14:38:05.382456Z",
"structure_string": "Yb2 Cr2 C3\n1.0\n-3.564649 -0.000964 0.000965\n1.781138 5.078330 0.012824\n-0.002703 -1.496042 -5.288942\nYb Cr C\n2 2 3\ndirect\n0.400463 0.800691 0.185813 Yb\n0.599537 0.199311 0.814189 Yb\n0.157991 0.315907 0.401395 Cr\n0.842009 0.684095 0.598606 Cr\n-0.000000 0.000000 0.500000 C\n0.687157 0.374121 0.293259 C\n0.312843 0.625881 0.706743 C\n",
"nsites": 7,
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"elements": [
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],
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"density_atomic": 0.07317364798516478,
"volume": 95.66285394735519,
"volume_molar": 8.22993102820421,
"formula_full": "Yb2 Cr2 C3",
"formula_reduced": "Yb2Cr2C3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 12
},
{
"id": "jvasp-46396",
"created_at": "2022-09-04T14:38:09.530023Z",
"updated_at": "2022-09-04T14:38:09.530039Z",
"structure_string": "Na4 Mn4 O6\n1.0\n0.000000 5.691439 0.056448\n6.299065 0.000000 0.000000\n0.000000 -2.691217 -5.527442\nNa Mn O\n4 4 6\ndirect\n0.064780 0.362670 0.758451 Na\n0.564780 0.137330 0.758451 Na\n0.435219 0.862670 0.241549 Na\n0.935219 0.637331 0.241548 Na\n0.480320 0.621182 0.697986 Mn\n0.019679 0.121182 0.302013 Mn\n0.980320 0.878819 0.697986 Mn\n0.519679 0.378818 0.302013 Mn\n0.500000 0.500000 -0.000000 O\n0.000000 0.000000 0.000000 O\n0.241668 0.879108 0.552817 O\n0.258331 0.379108 0.447182 O\n0.741668 0.620893 0.552817 O\n0.758331 0.120893 0.447182 O\n",
"nsites": 14,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 3.433032018192178,
"density_atomic": 0.07099175688888183,
"volume": 197.20599423836163,
"volume_molar": 8.482873257279735,
"formula_full": "Na4 Mn4 O6",
"formula_reduced": "Na2Mn2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.127570426108374,
"spacegroup": 14
},
{
"id": "jvasp-46065",
"created_at": "2022-09-04T14:38:10.636276Z",
"updated_at": "2022-09-04T14:38:10.636292Z",
"structure_string": "K8 Mg8 O12\n1.0\n6.443983 -0.000000 -0.000000\n-0.000000 6.443983 -0.000000\n-0.000000 0.000000 10.306069\nK Mg O\n8 8 12\ndirect\n0.932411 0.735835 0.360195 K\n0.264165 0.067589 0.139805 K\n0.235835 0.567589 0.610195 K\n0.567589 0.235835 0.389805 K\n0.432411 0.764165 0.889805 K\n0.764165 0.432411 0.110195 K\n0.735835 0.932411 0.639805 K\n0.067589 0.264165 0.860195 K\n0.072138 0.222335 0.382513 Mg\n0.777664 0.927862 0.117487 Mg\n0.427862 0.722335 0.367487 Mg\n0.722335 0.427862 0.632513 Mg\n0.277665 0.572138 0.132513 Mg\n0.222335 0.072138 0.617487 Mg\n0.927862 0.777664 0.882513 Mg\n0.572138 0.277665 0.867487 Mg\n0.618670 0.618670 0.500000 O\n0.970405 0.263170 0.565587 O\n0.381329 0.381329 0.000000 O\n0.236830 0.470405 0.315587 O\n0.263170 0.970405 0.434414 O\n0.118671 0.881329 0.750000 O\n0.529595 0.763170 0.184414 O\n0.470405 0.236830 0.684414 O\n0.881329 0.118671 0.250000 O\n0.736830 0.029595 0.934414 O\n0.763170 0.529595 0.815587 O\n0.029595 0.736830 0.065587 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Mg",
"O"
],
"chemical_system": "K-Mg-O",
"density": 2.713067661436921,
"density_atomic": 0.06542688042866313,
"volume": 427.95865883486886,
"volume_molar": 9.204383153444278,
"formula_full": "K8 Mg8 O12",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 96
},
{
"id": "jvasp-46786",
"created_at": "2022-09-04T14:38:10.255246Z",
"updated_at": "2022-09-04T14:38:10.255265Z",
"structure_string": "Mn6 O4 F4\n1.0\n0.000000 5.746452 -0.023242\n5.928382 0.000000 0.000000\n0.000000 -2.838885 -5.376525\nMn O F\n6 4 4\ndirect\n0.500000 0.500000 -0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.716443 0.933598 0.345624 Mn\n0.783555 0.433598 0.654374 Mn\n0.216443 0.566401 0.345625 Mn\n0.283555 0.066401 0.654374 Mn\n0.578730 0.619359 0.338409 O\n0.921267 0.119359 0.661590 O\n0.078731 0.880641 0.338409 O\n0.421268 0.380641 0.661590 O\n0.905822 0.346468 0.115145 F\n0.405823 0.153532 0.115145 F\n0.594175 0.846468 0.884854 F\n0.094176 0.653531 0.884854 F\n",
"nsites": 14,
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"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.248455564633864,
"density_atomic": 0.07627178538415771,
"volume": 183.55411413914425,
"volume_molar": 7.895633660164521,
"formula_full": "Mn6 O4 F4",
"formula_reduced": "Mn3(OF)2",
"formula_anonymous": "A2B2C3",
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"spacegroup": 14
},
{
"id": "jvasp-87211",
"created_at": "2022-09-04T14:38:17.839324Z",
"updated_at": "2022-09-04T14:38:17.839348Z",
"structure_string": "Pb12 Br8 O8\n1.0\n5.943695 -0.000000 0.000000\n-0.000000 9.911420 0.000000\n0.000000 0.000000 12.317916\nPb Br O\n12 8 8\ndirect\n0.250000 0.077421 0.079299 Pb\n0.749999 0.922579 0.920702 Pb\n0.749999 0.577421 0.420701 Pb\n0.250000 0.422579 0.579299 Pb\n0.250000 0.366103 0.287357 Pb\n0.749999 0.633897 0.712643 Pb\n0.749999 0.866103 0.212643 Pb\n0.250000 0.133897 0.787357 Pb\n0.250000 0.790468 0.556369 Pb\n0.749999 0.209532 0.443631 Pb\n0.749999 0.290468 0.943631 Pb\n0.250000 0.709531 0.056369 Pb\n0.250000 0.693629 0.309971 Br\n0.749999 0.306371 0.690029 Br\n0.749999 0.193629 0.190029 Br\n0.250000 0.806371 0.809972 Br\n0.749999 0.927276 0.629386 Br\n0.749999 0.572724 0.129385 Br\n0.250000 0.072724 0.370615 Br\n0.250000 0.427276 0.870615 Br\n0.996457 0.112330 0.922692 O\n0.996457 0.387670 0.422692 O\n0.496457 0.612330 0.577309 O\n0.003542 0.887670 0.077308 O\n0.503542 0.112330 0.922692 O\n0.003542 0.612330 0.577309 O\n0.503542 0.387670 0.422692 O\n0.496457 0.887670 0.077308 O\n",
"nsites": 28,
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"elements": [
"Pb",
"Br",
"O"
],
"chemical_system": "Br-O-Pb",
"density": 7.445386610074302,
"density_atomic": 0.038585878967064224,
"volume": 725.6540669683844,
"volume_molar": 15.607110479821705,
"formula_full": "Pb12 Br8 O8",
"formula_reduced": "Pb3(BrO)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.708533952857143,
"spacegroup": 62
},
{
"id": "jvasp-14125",
"created_at": "2022-09-04T14:38:06.324547Z",
"updated_at": "2022-09-04T14:38:06.324566Z",
"structure_string": "Tl4 Sn4 S6\n1.0\n6.926577 -0.076438 -1.786424\n-0.937059 6.991191 -3.932442\n-0.052392 -0.024884 8.260666\nTl Sn S\n4 4 6\ndirect\n0.507117 0.225874 0.239423 Tl\n0.992884 0.986451 0.760578 Tl\n0.492884 0.774126 0.760578 Tl\n0.007116 0.013549 0.239423 Tl\n0.467593 0.748593 0.240268 Sn\n0.032407 0.508327 0.759734 Sn\n0.532408 0.251407 0.759734 Sn\n0.967593 0.491674 0.240268 Sn\n0.695100 0.637628 0.453249 S\n0.804901 0.184381 0.546752 S\n0.304900 0.362372 0.546752 S\n0.195100 0.815619 0.453249 S\n0.750000 0.589695 0.000000 S\n0.250000 0.410305 0.000000 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "S-Sn-Tl",
"density": 6.194092755874457,
"density_atomic": 0.03517219301836694,
"volume": 398.041714165767,
"volume_molar": 17.121880221842392,
"formula_full": "Tl4 Sn4 S6",
"formula_reduced": "Tl2Sn2S3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.7836355142857144,
"spacegroup": 15
},
{
"id": "jvasp-46265",
"created_at": "2022-09-04T14:38:04.469134Z",
"updated_at": "2022-09-04T14:38:04.469144Z",
"structure_string": "Li4 Mn4 O6\n1.0\n0.000000 5.043523 0.074767\n4.788805 0.000000 0.000000\n0.000000 -2.345959 -5.113239\nLi Mn O\n4 4 6\ndirect\n0.233021 0.679659 0.092756 Li\n0.733021 0.820340 0.092755 Li\n0.266978 0.179659 0.907244 Li\n0.766978 0.320340 0.907244 Li\n0.762208 0.369987 0.388548 Mn\n0.737791 0.869986 0.611451 Mn\n0.262208 0.130013 0.388548 Mn\n0.237791 0.630012 0.611452 Mn\n0.500000 0.500000 -0.000000 O\n0.000000 0.000000 0.000000 O\n0.563312 0.031763 0.280458 O\n0.936687 0.531763 0.719541 O\n0.063312 0.468236 0.280458 O\n0.436687 0.968236 0.719542 O\n",
"nsites": 14,
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"elements": [
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"density": 4.650486704281594,
"density_atomic": 0.11413916708237784,
"volume": 122.65728196435636,
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"formula_full": "Li4 Mn4 O6",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 14
},
{
"id": "jvasp-38897",
"created_at": "2022-09-04T14:37:37.309881Z",
"updated_at": "2022-09-04T14:37:37.309903Z",
"structure_string": "Bi4 Rh6 S4\n1.0\n-5.760412 -4.202713 0.049359\n5.760412 -4.202713 -0.049359\n0.152514 4.202713 5.858216\nBi Rh S\n4 6 4\ndirect\n0.252853 0.994286 0.247138 Bi\n0.748651 0.497883 0.246533 Bi\n0.251350 0.502117 0.753468 Bi\n0.747148 0.005714 0.752863 Bi\n-0.000000 0.499999 -0.000000 Rh\n0.246251 0.246251 -0.000000 Rh\n0.753748 0.753748 -0.000000 Rh\n0.500000 0.000001 0.000000 Rh\n0.004317 0.243582 0.247897 Rh\n-0.004315 0.756418 0.752103 Rh\n0.304210 0.548313 0.308082 S\n0.759769 0.003872 0.308082 S\n0.695790 0.451688 0.691918 S\n0.240231 0.996129 0.691919 S\n",
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"density_atomic": 0.049346062984169596,
"volume": 283.7105769611499,
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"formula_full": "Bi4 Rh6 S4",
"formula_reduced": "Bi2Rh3S2",
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"spacegroup": 12
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{
"id": "jvasp-52551",
"created_at": "2022-09-04T14:37:51.782171Z",
"updated_at": "2022-09-04T14:37:51.782192Z",
"structure_string": "Ba4 Na4 O6\n1.0\n0.000000 5.758842 -0.032581\n5.614648 0.000000 0.000000\n0.000000 -2.323149 -8.177828\nBa Na O\n4 4 6\ndirect\n0.692759 0.469923 0.333294 Ba\n0.807241 0.969923 0.666706 Ba\n0.192759 0.030077 0.333294 Ba\n0.307241 0.530077 0.666706 Ba\n0.184004 0.639358 0.072340 Na\n0.684004 0.860643 0.072340 Na\n0.315995 0.139358 0.927660 Na\n0.815995 0.360643 0.927660 Na\n0.500000 0.500000 -0.000000 O\n0.000000 0.000000 0.000000 O\n0.667196 -0.022548 0.332745 O\n0.167196 0.522549 0.332745 O\n0.832804 0.477452 0.667255 O\n0.332804 0.022548 0.667255 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.05286094598703262,
"volume": 264.8458089159879,
"volume_molar": 11.392419578486729,
"formula_full": "Ba4 Na4 O6",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 14
},
{
"id": "jvasp-23869",
"created_at": "2022-09-04T14:37:41.769067Z",
"updated_at": "2022-09-04T14:37:41.769095Z",
"structure_string": "Bi4 Pd6 S4\n1.0\n6.889098 -0.000000 -2.435664\n-3.444548 5.966134 -2.435664\n0.000000 0.000000 7.306992\nBi Pd S\n4 6 4\ndirect\n0.492221 0.500000 0.000000 Bi\n0.500000 0.000000 0.492222 Bi\n-0.000000 0.492221 0.500000 Bi\n0.007778 0.007778 0.007778 Bi\n0.250000 0.530138 0.280139 Pd\n0.969861 0.219861 0.750001 Pd\n0.219861 0.749999 0.969861 Pd\n0.530139 0.280139 0.250000 Pd\n0.280139 0.250000 0.530139 Pd\n0.750000 0.969861 0.219862 Pd\n0.944508 0.500000 0.000001 S\n0.555492 0.555492 0.555492 S\n0.500000 -0.000000 0.944508 S\n-0.000001 0.944507 0.500000 S\n",
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"elements": [
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],
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"density": 8.861510774384644,
"density_atomic": 0.04661589615138586,
"volume": 300.32673735445906,
"volume_molar": 12.918642045286445,
"formula_full": "Bi4 Pd6 S4",
"formula_reduced": "Bi2Pd3S2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.6701865285714286,
"spacegroup": 199
}
]
}