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{
"id": "jvasp-44231",
"created_at": "2022-09-04T14:38:08.931809Z",
"updated_at": "2022-09-04T14:38:08.931837Z",
"structure_string": "Na4 Ni4 O6\n1.0\n0.000000 5.741578 -0.057673\n5.393984 0.000000 0.000000\n0.000000 -2.939537 -5.376154\nNa Ni O\n4 4 6\ndirect\n0.151844 0.344855 0.892431 Na\n0.151845 0.155145 0.392431 Na\n0.848154 0.844854 0.607568 Na\n0.848155 0.655145 0.107568 Na\n0.341055 0.640966 0.589065 Ni\n0.658944 0.140967 0.910933 Ni\n0.341055 0.859033 0.089066 Ni\n0.658944 0.359033 0.410933 Ni\n-0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.340732 0.930554 0.766310 O\n0.340733 0.569445 0.266310 O\n0.659266 0.430555 0.733688 O\n0.659267 0.069445 0.233689 O\n",
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"formula_full": "Na4 Ni4 O6",
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{
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"updated_at": "2022-09-04T14:38:15.527789Z",
"structure_string": "K4 Pb4 O6\n1.0\n6.888546 -0.000000 -2.435469\n-3.444272 5.965656 -2.435469\n0.000000 -0.000000 7.306406\nK Pb O\n4 4 6\ndirect\n0.446387 0.500000 0.000000 K\n0.053613 0.053613 0.053613 K\n0.000000 0.446387 0.500000 K\n0.500000 0.000000 0.446387 K\n0.500000 0.000000 0.978738 Pb\n0.000001 0.978739 0.500001 Pb\n0.521263 0.521262 0.521263 Pb\n0.978739 0.500000 0.000000 Pb\n0.750001 0.956319 0.206319 O\n0.250001 0.543682 0.293682 O\n0.956320 0.206319 0.750000 O\n0.206319 0.750001 0.956320 O\n0.293682 0.250000 0.543682 O\n0.543682 0.293681 0.250000 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density": 5.979452028633804,
"density_atomic": 0.046627106397584675,
"volume": 300.25453178722694,
"volume_molar": 12.915536101789822,
"formula_full": "K4 Pb4 O6",
"formula_reduced": "K2Pb2O3",
"formula_anonymous": "A2B2C3",
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},
{
"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,
"nelements": 3,
"elements": [
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"S"
],
"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",
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"spacegroup": 15
},
{
"id": "jvasp-17206",
"created_at": "2022-09-04T14:38:15.133287Z",
"updated_at": "2022-09-04T14:38:15.133300Z",
"structure_string": "Sm2 Mo2 C3\n1.0\n3.310803 -0.000000 -1.003513\n-0.475750 5.579537 -1.569601\n-0.007468 0.013873 5.938640\nSm Mo C\n2 2 3\ndirect\n0.389305 0.175184 0.778613 Sm\n0.610693 0.824816 0.221387 Sm\n0.152385 0.381578 0.304771 Mo\n0.847613 0.618422 0.695230 Mo\n-0.000000 0.500000 0.000000 C\n0.275246 0.733766 0.550492 C\n0.724753 0.266234 0.449508 C\n",
"nsites": 7,
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"elements": [
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"Mo",
"C"
],
"chemical_system": "C-Mo-Sm",
"density": 7.999043602582031,
"density_atomic": 0.0637871907054858,
"volume": 109.73990110835825,
"volume_molar": 9.440987592328764,
"formula_full": "Sm2 Mo2 C3",
"formula_reduced": "Sm2Mo2C3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 5.352962792857142,
"spacegroup": 12
},
{
"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": [
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"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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{
"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": [
"Yb",
"Cr",
"C"
],
"chemical_system": "C-Cr-Yb",
"density": 8.437916571425506,
"density_atomic": 0.07317364798516478,
"volume": 95.66285394735519,
"volume_molar": 8.22993102820421,
"formula_full": "Yb2 Cr2 C3",
"formula_reduced": "Yb2Cr2C3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 4.213590885714287,
"spacegroup": 12
},
{
"id": "jvasp-35382",
"created_at": "2022-09-04T14:37:40.709093Z",
"updated_at": "2022-09-04T14:37:40.709118Z",
"structure_string": "Lu2 Cr2 C3\n1.0\n-0.000000 3.286608 0.000000\n0.025867 0.000000 5.438494\n4.983373 -1.643303 -1.505364\nLu Cr C\n2 2 3\ndirect\n0.608725 0.316123 0.217450 Lu\n0.391277 0.683877 0.782551 Lu\n0.845504 0.116714 0.691005 Cr\n0.154498 0.883286 0.308995 Cr\n0.280019 0.238043 0.560035 C\n0.719983 0.761958 0.439965 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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"elements": [
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"Cr",
"C"
],
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"density": 9.120837724563296,
"density_atomic": 0.07847377634340291,
"volume": 89.20177320596693,
"volume_molar": 7.674080489827562,
"formula_full": "Lu2 Cr2 C3",
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"formula_anonymous": "A2B2C3",
"energy_above_hull": 4.883725185714286,
"spacegroup": 12
},
{
"id": "jvasp-35446",
"created_at": "2022-09-04T14:37:55.334387Z",
"updated_at": "2022-09-04T14:37:55.334408Z",
"structure_string": "Pu2 W2 C3\n1.0\n0.000000 3.289951 0.000000\n-0.193470 0.000000 5.684308\n5.575675 -1.644976 -2.174520\nPu W C\n2 2 3\ndirect\n0.394981 0.192523 0.789965 Pu\n0.605017 0.807477 0.210036 Pu\n0.155979 0.327438 0.311960 W\n0.844019 0.672562 0.688041 W\n0.251111 0.744684 0.502223 C\n0.748888 0.255317 0.497778 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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"elements": [
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"formula_full": "Pu2 W2 C3",
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"spacegroup": 12
},
{
"id": "jvasp-17205",
"created_at": "2022-09-04T14:37:42.459551Z",
"updated_at": "2022-09-04T14:37:42.459582Z",
"structure_string": "Ce2 Mo2 C3\n1.0\n3.240039 -0.000000 -0.898720\n-0.632598 5.263485 -2.280625\n-0.004043 -0.023164 6.275235\nCe Mo C\n2 2 3\ndirect\n0.395737 0.192643 0.791472 Ce\n0.604264 0.807357 0.208528 Ce\n0.158438 0.325655 0.316875 Mo\n0.841563 0.674345 0.683125 Mo\n0.000000 0.000000 0.000000 C\n0.251982 0.738727 0.503964 C\n0.748018 0.261272 0.496036 C\n",
"nsites": 7,
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"elements": [
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"density": 7.899667773733959,
"density_atomic": 0.06553463459473668,
"volume": 106.81374884116917,
"volume_molar": 9.189249008925824,
"formula_full": "Ce2 Mo2 C3",
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{
"id": "jvasp-35444",
"created_at": "2022-09-04T14:37:47.037972Z",
"updated_at": "2022-09-04T14:37:47.037996Z",
"structure_string": "Tb2 Cr2 C3\n1.0\n0.000000 -3.412298 0.000000\n-4.983439 1.706149 1.413928\n-0.022034 0.000000 -5.588035\nTb Cr C\n2 2 3\ndirect\n0.395765 0.791529 0.683123 Tb\n0.604235 0.208470 0.316877 Tb\n0.157537 0.315073 0.891039 Cr\n0.842463 0.684926 0.108961 Cr\n0.711120 0.422238 0.773022 C\n0.288881 0.577761 0.226978 C\n0.000000 0.000000 0.000000 C\n",
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"density": 7.992363332665664,
"density_atomic": 0.07358295584538552,
"volume": 95.13072585326128,
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"formula_full": "Tb2 Cr2 C3",
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"formula_anonymous": "A2B2C3",
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},
{
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"created_at": "2022-09-04T14:37:54.886425Z",
"updated_at": "2022-09-04T14:37:54.886443Z",
"structure_string": "Tm2 Al3 Si2\n1.0\n4.021032 0.000000 0.000000\n-2.010516 4.958907 -0.917088\n0.000000 -0.000312 6.588749\nTm Al Si\n2 3 2\ndirect\n0.381004 0.762011 0.678269 Tm\n0.618995 0.237990 0.321731 Tm\n0.695278 0.390558 0.866556 Al\n0.000000 0.000000 0.000000 Al\n0.304722 0.609444 0.133444 Al\n0.905242 0.810486 0.362112 Si\n0.094757 0.189515 0.637888 Si\n",
"nsites": 7,
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"elements": [
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],
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"density": 6.003513034267039,
"density_atomic": 0.05328137049683429,
"volume": 131.37800200570862,
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"formula_full": "Tm2 Al3 Si2",
"formula_reduced": "Tm2Al3Si2",
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},
{
"id": "jvasp-94891",
"created_at": "2022-09-04T14:36:11.423655Z",
"updated_at": "2022-09-04T14:36:11.423676Z",
"structure_string": "U2 Mo2 C3\n1.0\n-0.000000 3.162725 -0.000000\n0.193082 -0.000000 5.595977\n5.517041 -1.581363 -1.762454\nU Mo C\n2 2 3\ndirect\n0.604726 0.830569 0.209449 U\n0.395276 0.169432 0.790551 U\n0.845030 0.629320 0.690056 Mo\n0.154972 0.370681 0.309943 Mo\n-0.000000 0.500000 -0.000000 C\n0.254106 0.761399 0.508210 C\n0.745896 0.238602 0.491789 C\n",
"nsites": 7,
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"elements": [
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],
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"density_atomic": 0.07090774667194084,
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"formula_full": "U2 Mo2 C3",
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"formula_anonymous": "A2B2C3",
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}
]
}