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{
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"results": [
{
"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",
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"volume": 197.20599423836163,
"volume_molar": 8.482873257279735,
"formula_full": "Na4 Mn4 O6",
"formula_reduced": "Na2Mn2O3",
"formula_anonymous": "A2B2C3",
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{
"id": "jvasp-35263",
"created_at": "2022-09-04T14:38:06.797823Z",
"updated_at": "2022-09-04T14:38:06.797852Z",
"structure_string": "Na8 Zn8 Se12\n1.0\n7.341324 -0.000000 -0.000000\n-0.000000 7.341324 -0.000000\n-0.000000 -0.000000 12.082831\nNa Zn Se\n8 8 12\ndirect\n0.940684 0.344648 0.445614 Na\n0.059316 0.655352 0.945614 Na\n0.844647 0.559315 0.695614 Na\n0.155352 0.440684 0.195614 Na\n0.655352 0.059316 0.054386 Na\n0.344648 0.940684 0.554386 Na\n0.559315 0.844647 0.304386 Na\n0.440684 0.155352 0.804386 Na\n0.690247 0.523095 0.115789 Zn\n0.309752 0.476905 0.615789 Zn\n0.023095 0.809752 0.365789 Zn\n0.976904 0.190247 0.865789 Zn\n0.476905 0.309752 0.384211 Zn\n0.809752 0.023095 0.634211 Zn\n0.190247 0.976904 0.134211 Zn\n0.523095 0.690247 0.884211 Zn\n0.781844 0.781844 0.500000 Se\n0.585296 0.277939 0.580528 Se\n0.414703 0.722060 0.080528 Se\n0.777939 0.914703 0.830528 Se\n0.222060 0.085296 0.330528 Se\n0.722060 0.414703 0.919472 Se\n0.277939 0.585296 0.419472 Se\n0.914703 0.777939 0.169472 Se\n0.085296 0.222060 0.669472 Se\n0.718155 0.281844 0.250000 Se\n0.281844 0.718155 0.750000 Se\n0.218155 0.218155 0.000000 Se\n",
"nsites": 28,
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"elements": [
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"Zn",
"Se"
],
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"density": 4.2194276573730995,
"density_atomic": 0.04299723684200821,
"volume": 651.2046367743347,
"volume_molar": 14.005878522213273,
"formula_full": "Na8 Zn8 Se12",
"formula_reduced": "Na2Zn2Se3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.1761819095238096,
"spacegroup": 96
},
{
"id": "jvasp-47291",
"created_at": "2022-09-04T14:38:07.474974Z",
"updated_at": "2022-09-04T14:38:07.474987Z",
"structure_string": "Cr6 O4 F4\n1.0\n0.000000 5.499945 -0.023310\n6.412336 0.000000 0.000000\n0.000000 -2.653695 -5.251576\nCr O F\n6 4 4\ndirect\n0.500000 0.500000 -0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.247103 0.877582 0.540360 Cr\n0.252899 0.377581 0.459641 Cr\n0.747103 0.622419 0.540360 Cr\n0.752899 0.122419 0.459641 Cr\n0.474190 0.622262 0.678558 O\n0.025812 0.122262 0.321442 O\n0.974190 0.877739 0.678558 O\n0.525812 0.377738 0.321442 O\n0.130691 0.379788 0.757312 F\n0.630691 0.120212 0.757312 F\n0.369311 0.879789 0.242688 F\n0.869311 0.620212 0.242688 F\n",
"nsites": 14,
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"elements": [
"Cr",
"O",
"F"
],
"chemical_system": "Cr-F-O",
"density": 4.04355381228676,
"density_atomic": 0.07542835875877416,
"volume": 185.60658392121596,
"volume_molar": 7.983921245402252,
"formula_full": "Cr6 O4 F4",
"formula_reduced": "Cr3(OF)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.8305228235714286,
"spacegroup": 14
},
{
"id": "jvasp-43060",
"created_at": "2022-09-04T14:38:07.689655Z",
"updated_at": "2022-09-04T14:38:07.689683Z",
"structure_string": "Na4 Co4 O6\n1.0\n0.000000 5.724506 0.007727\n5.587556 0.000000 0.000000\n0.000000 -2.837232 -5.384052\nNa Co O\n4 4 6\ndirect\n0.140885 0.346882 0.892862 Na\n0.140885 0.153119 0.392862 Na\n0.859116 0.846882 0.607137 Na\n0.859116 0.653119 0.107137 Na\n0.345199 0.628736 0.591824 Co\n0.654801 0.128735 0.908174 Co\n0.345199 0.871265 0.091825 Co\n0.654801 0.371265 0.408174 Co\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.339766 0.925994 0.754508 O\n0.339766 0.574007 0.254509 O\n0.660234 0.425994 0.745490 O\n0.660234 0.074007 0.245491 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Na",
"Co",
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],
"chemical_system": "Co-Na-O",
"density": 4.088230773893664,
"density_atomic": 0.08135193998025074,
"volume": 172.09177806206816,
"volume_molar": 7.402577936631817,
"formula_full": "Na4 Co4 O6",
"formula_reduced": "Na2Co2O3",
"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": [
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"Cr",
"C"
],
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"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-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",
"nsites": 14,
"nelements": 3,
"elements": [
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"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 4.192951873155848,
"density_atomic": 0.08362510850951403,
"volume": 167.41383359050852,
"volume_molar": 7.20135479323756,
"formula_full": "Na4 Ni4 O6",
"formula_reduced": "Na2Ni2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.1346204714285717,
"spacegroup": 14
},
{
"id": "jvasp-10205",
"created_at": "2022-09-04T14:38:12.311692Z",
"updated_at": "2022-09-04T14:38:12.311717Z",
"structure_string": "Na4 Zn4 O6\n1.0\n0.000000 5.862666 -0.003267\n5.909937 0.000000 0.000000\n0.000000 -2.840637 -5.277494\nNa Zn O\n4 4 6\ndirect\n0.865687 0.343122 0.099083 Na\n0.865687 0.156879 0.599083 Na\n0.134313 0.656879 0.900916 Na\n0.134313 0.843122 0.400917 Na\n0.341558 0.124005 0.081051 Zn\n0.341557 0.375995 0.581050 Zn\n0.658442 0.875995 0.918949 Zn\n0.658443 0.624006 0.418949 Zn\n-0.000000 0.500000 0.500000 O\n0.646106 0.584663 0.756351 O\n0.353893 0.084662 0.743648 O\n0.353894 0.415338 0.243649 O\n0.000000 0.000000 0.000000 O\n0.646107 0.915338 0.256351 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Na-O-Zn",
"density": 4.081606846796214,
"density_atomic": 0.07654063100588618,
"volume": 182.9093883341955,
"volume_molar": 7.867900591957338,
"formula_full": "Na4 Zn4 O6",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 14
},
{
"id": "jvasp-52533",
"created_at": "2022-09-04T14:38:07.371115Z",
"updated_at": "2022-09-04T14:38:07.371140Z",
"structure_string": "Ba6 Br4 O4\n1.0\n0.000000 7.471254 -0.028817\n8.215894 0.000000 0.000000\n0.000000 -3.224382 -7.065624\nBa Br O\n6 4 4\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.405759 0.879085 0.769095 Ba\n0.594241 0.379085 0.730905 Ba\n0.405759 0.620915 0.269095 Ba\n0.594241 0.120915 0.230905 Ba\n0.185127 0.346404 0.926190 Br\n0.185127 0.153596 0.426190 Br\n0.814872 0.846404 0.573810 Br\n0.814872 0.653596 0.073810 Br\n0.341341 0.612496 0.567277 O\n0.658659 0.112497 0.932723 O\n0.341341 0.887503 0.067277 O\n0.658659 0.387503 0.432723 O\n",
"nsites": 14,
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"elements": [
"Ba",
"Br",
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],
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"density": 4.615309406742133,
"density_atomic": 0.032222959847103196,
"volume": 434.47281275306506,
"volume_molar": 18.688974534229146,
"formula_full": "Ba6 Br4 O4",
"formula_reduced": "Ba3(BrO)2",
"formula_anonymous": "A2B2C3",
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"spacegroup": 14
},
{
"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",
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"elements": [
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],
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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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"formula_anonymous": "A2B2C3",
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"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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],
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"density": 9.120837724563296,
"density_atomic": 0.07847377634340291,
"volume": 89.20177320596693,
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"formula_full": "Lu2 Cr2 C3",
"formula_reduced": "Lu2Cr2C3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 12
},
{
"id": "jvasp-16694",
"created_at": "2022-09-04T14:37:41.611692Z",
"updated_at": "2022-09-04T14:37:41.611729Z",
"structure_string": "Er2 Al3 Si2\n1.0\n4.031964 0.000000 0.000000\n-2.015982 4.976392 -0.936928\n0.000000 0.002341 6.606601\nEr Al Si\n2 3 2\ndirect\n0.380842 0.761685 0.678384 Er\n0.619157 0.238315 0.321615 Er\n0.695115 0.390231 0.866454 Al\n0.000000 0.000000 0.000000 Al\n0.304884 0.609769 0.133545 Al\n0.905589 0.811179 0.361760 Si\n0.094410 0.188821 0.638239 Si\n",
"nsites": 7,
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"formula_full": "Er2 Al3 Si2",
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},
{
"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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"Rh",
"S"
],
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"density": 9.257084666126392,
"density_atomic": 0.049346062984169596,
"volume": 283.7105769611499,
"volume_molar": 12.203893068291842,
"formula_full": "Bi4 Rh6 S4",
"formula_reduced": "Bi2Rh3S2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.2700068000000004,
"spacegroup": 12
}
]
}