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{
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"results": [
{
"id": "jvasp-105347",
"created_at": "2022-09-04T14:36:46.080328Z",
"updated_at": "2022-09-04T14:36:46.080352Z",
"structure_string": "Y1 U2 O6\n1.0\n4.907769 0.001182 -4.357084\n-0.494329 3.618985 -5.452427\n-0.005244 -0.001182 6.562800\nY U O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Y\n0.664824 0.664824 0.000001 U\n0.335176 0.335176 0.000000 U\n0.257158 0.500001 0.757158 O\n0.916431 0.169795 0.746636 O\n0.576841 0.830206 0.746637 O\n0.742843 0.500000 0.242844 O\n0.423160 0.169795 0.253365 O\n0.083570 0.830206 0.253365 O\n",
"nsites": 9,
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],
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"formula_full": "Y1 U2 O6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 71
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{
"id": "jvasp-86858",
"created_at": "2022-09-04T14:35:40.821999Z",
"updated_at": "2022-09-04T14:35:40.822013Z",
"structure_string": "Ti8 Mn2 Bi4\n1.0\n4.756501 -0.000000 1.595918\n2.378250 7.440992 0.797960\n0.011300 -0.000000 7.852456\nTi Mn Bi\n8 2 4\ndirect\n0.691346 0.888065 0.729242 Ti\n0.308654 0.111934 0.270759 Ti\n0.579412 0.729241 0.111935 Ti\n0.079412 0.111934 0.729242 Ti\n0.808654 0.270759 0.111935 Ti\n0.420588 0.270759 0.888066 Ti\n0.920588 0.888065 0.270759 Ti\n0.191346 0.729241 0.888066 Ti\n0.250000 0.000000 0.000000 Mn\n0.750000 0.000000 0.000000 Mn\n0.139596 0.500000 0.220809 Bi\n0.360404 0.779191 0.500000 Bi\n0.860404 0.500000 0.779192 Bi\n0.639596 0.220809 0.500000 Bi\n",
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"volume": 277.78845973983215,
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"formula_full": "Ti8 Mn2 Bi4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 140
},
{
"id": "jvasp-86256",
"created_at": "2022-09-04T14:36:03.215282Z",
"updated_at": "2022-09-04T14:36:03.215309Z",
"structure_string": "Ti8 Mn2 Bi4\n1.0\n4.756501 -0.000000 1.595918\n2.378250 7.440992 0.797960\n0.011300 -0.000000 7.852456\nTi Mn Bi\n8 2 4\ndirect\n0.691346 0.888065 0.729242 Ti\n0.308654 0.111934 0.270759 Ti\n0.579412 0.729241 0.111935 Ti\n0.079412 0.111934 0.729242 Ti\n0.808654 0.270759 0.111935 Ti\n0.420588 0.270759 0.888066 Ti\n0.920588 0.888065 0.270759 Ti\n0.191346 0.729241 0.888066 Ti\n0.250000 0.000000 0.000000 Mn\n0.750000 0.000000 0.000000 Mn\n0.139596 0.500000 0.220809 Bi\n0.360404 0.779191 0.500000 Bi\n0.860404 0.500000 0.779192 Bi\n0.639596 0.220809 0.500000 Bi\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.942785684542226,
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"volume": 277.78845973983215,
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"formula_full": "Ti8 Mn2 Bi4",
"formula_reduced": "Ti4MnBi2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.4411855963875206,
"spacegroup": 140
},
{
"id": "jvasp-30361",
"created_at": "2022-09-04T14:37:03.831394Z",
"updated_at": "2022-09-04T14:37:03.831427Z",
"structure_string": "Mn3 V3 Te2 O16\n1.0\n5.746824 -0.001694 0.057113\n-2.877424 4.971915 0.011827\n0.102139 0.065175 10.619413\nMn V Te O\n3 3 2 16\ndirect\n0.681915 0.836380 0.208516 Mn\n0.818344 0.650113 0.711551 Mn\n0.817920 0.169136 0.711760 Mn\n0.203743 0.842300 0.221950 V\n0.187117 0.365413 0.229620 V\n0.340994 0.170426 0.735388 V\n0.322630 0.662552 0.519411 Te\n0.681287 0.339310 0.014738 Te\n0.854240 0.671930 0.108522 O\n0.648913 0.325293 0.617921 O\n0.496231 0.017089 0.817779 O\n0.496317 0.478978 0.817177 O\n0.658239 0.830189 0.612703 O\n0.337571 0.167605 0.110007 O\n0.485305 0.506159 0.312379 O\n0.003256 0.002994 0.296062 O\n0.149876 0.318368 0.608299 O\n0.983006 0.991741 0.796960 O\n0.962527 0.481534 0.802511 O\n0.351930 0.671576 0.115607 O\n0.023296 0.509966 0.321501 O\n0.150471 0.833793 0.608488 O\n0.490617 0.980484 0.310290 O\n0.854262 0.176881 0.106577 O\n",
"nsites": 24,
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"elements": [
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"O"
],
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"density": 4.537318304511753,
"density_atomic": 0.07912185029706263,
"volume": 303.32961008737925,
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"formula_full": "Mn3 V3 Te2 O16",
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"formula_anonymous": "A2B3C3D16",
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{
"id": "jvasp-23353",
"created_at": "2022-09-04T14:37:54.959056Z",
"updated_at": "2022-09-04T14:37:54.959078Z",
"structure_string": "Dy8 Ti12 Si16\n1.0\n7.070342 0.000000 0.000000\n-0.000000 7.070342 0.000000\n0.000000 -0.000000 12.983065\nDy Ti Si\n8 12 16\ndirect\n0.998128 0.659856 0.033063 Dy\n0.001871 0.340144 0.533063 Dy\n0.659856 0.998128 0.966937 Dy\n0.159856 0.501871 0.783064 Dy\n0.840144 0.498129 0.283063 Dy\n0.501871 0.159856 0.216937 Dy\n0.498129 0.840144 0.716937 Dy\n0.340144 0.001871 0.466937 Dy\n0.653315 0.492404 0.873881 Ti\n0.492404 0.653315 0.126119 Ti\n0.172276 0.827723 0.250000 Ti\n0.827723 0.172276 0.750000 Ti\n0.672276 0.672276 0.500000 Ti\n0.327723 0.327723 0.000000 Ti\n0.507596 0.346685 0.626119 Ti\n0.992404 0.846685 0.623881 Ti\n0.007596 0.153315 0.123881 Ti\n0.846685 0.992404 0.376119 Ti\n0.346685 0.507596 0.373881 Ti\n0.153315 0.007596 0.876119 Ti\n0.129819 0.202160 0.316413 Si\n0.370181 0.702160 0.933588 Si\n0.629819 0.297840 0.433588 Si\n0.702160 0.370181 0.066413 Si\n0.297840 0.629819 0.566413 Si\n0.797839 0.870181 0.183588 Si\n0.290739 0.954775 0.065007 Si\n0.790738 0.545225 0.684994 Si\n0.454775 0.209261 0.815007 Si\n0.209261 0.454775 0.184994 Si\n0.709261 0.045225 0.565007 Si\n0.954775 0.290739 0.934994 Si\n0.045225 0.709261 0.434994 Si\n0.202160 0.129819 0.683588 Si\n0.545225 0.790738 0.315007 Si\n0.870181 0.797839 0.816413 Si\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Dy",
"Ti",
"Si"
],
"chemical_system": "Dy-Si-Ti",
"density": 5.945447346359633,
"density_atomic": 0.055468245132461284,
"volume": 649.0199917814234,
"volume_molar": 10.856915962671597,
"formula_full": "Dy8 Ti12 Si16",
"formula_reduced": "Dy2Ti3Si4",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 3.4416913777777776,
"spacegroup": 92
},
{
"id": "jvasp-16121",
"created_at": "2022-09-04T14:35:44.282296Z",
"updated_at": "2022-09-04T14:35:44.282320Z",
"structure_string": "Np1 Si2 Pd2\n1.0\n3.835982 -0.000000 -1.453681\n-0.550887 3.796219 -1.453681\n0.042237 0.048808 5.899500\nNp Si Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.613278 0.613279 0.226559 Si\n0.386721 0.386722 0.773442 Si\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
"nsites": 5,
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"elements": [
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"Pd"
],
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"density": 9.719030695254474,
"density_atomic": 0.05783408949391378,
"volume": 86.45420103875205,
"volume_molar": 10.412787358974063,
"formula_full": "Np1 Si2 Pd2",
"formula_reduced": "Np(SiPd)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.44183572,
"spacegroup": 139
},
{
"id": "jvasp-79606",
"created_at": "2022-09-04T14:37:15.228223Z",
"updated_at": "2022-09-04T14:37:15.228249Z",
"structure_string": "V1 Fe1 Co1 Si1\n1.0\n-2.828453 -2.828453 0.000000\n-2.828453 -0.000000 -2.828453\n0.000000 -2.828453 -2.828453\nV Fe Co Si\n1 1 1 1\ndirect\n0.499999 0.499999 0.499999 V\n0.749999 0.749999 0.749999 Fe\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Si\n",
"nsites": 4,
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"elements": [
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"Fe",
"Co",
"Si"
],
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"density": 7.111113598734816,
"density_atomic": 0.08838592188765698,
"volume": 45.25607601948423,
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"formula_full": "V1 Fe1 Co1 Si1",
"formula_reduced": "VFeCoSi",
"formula_anonymous": "ABCD",
"energy_above_hull": 3.4420873,
"spacegroup": 216
},
{
"id": "jvasp-17668",
"created_at": "2022-09-04T14:38:15.916777Z",
"updated_at": "2022-09-04T14:38:15.916792Z",
"structure_string": "Np3 Sn3 Ir3\n1.0\n3.712794 -6.430748 0.000000\n3.712794 6.430748 -0.000000\n0.000000 -0.000000 4.013257\nNp Sn Ir\n3 3 3\ndirect\n0.412038 -0.000000 0.500000 Np\n-0.000000 0.412038 0.500000 Np\n0.587961 0.587961 0.500000 Np\n0.744576 -0.000001 0.000000 Sn\n0.255424 0.255424 0.000000 Sn\n-0.000001 0.744576 0.000000 Sn\n0.333332 0.666667 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.666667 0.333332 0.000000 Ir\n",
"nsites": 9,
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"elements": [
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"Sn",
"Ir"
],
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"density": 14.243074347520196,
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"volume": 191.64139011252496,
"volume_molar": 12.823238074441084,
"formula_full": "Np3 Sn3 Ir3",
"formula_reduced": "NpSnIr",
"formula_anonymous": "ABC",
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"spacegroup": 189
},
{
"id": "jvasp-15513",
"created_at": "2022-09-04T14:36:47.954753Z",
"updated_at": "2022-09-04T14:36:47.954776Z",
"structure_string": "La1 Mn2 Si2\n1.0\n3.782463 0.000000 -1.367587\n-0.494464 3.750004 -1.367587\n0.046907 0.053499 6.044283\nLa Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.250001 0.749999 0.499999 Mn\n0.750000 0.250000 0.499999 Mn\n0.630216 0.630215 0.260431 Si\n0.369785 0.369784 0.739568 Si\n",
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],
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"volume": 86.28710938571307,
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"formula_full": "La1 Mn2 Si2",
"formula_reduced": "La(MnSi)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.442763336551724,
"spacegroup": 139
},
{
"id": "jvasp-69198",
"created_at": "2022-09-04T14:36:16.154820Z",
"updated_at": "2022-09-04T14:36:16.154845Z",
"structure_string": "Ba1 Ca1 Ta2\n1.0\n-2.127989 2.127989 5.464261\n2.127989 -2.127989 5.464261\n2.127989 2.127989 -5.464261\nBa Ca Ta\n1 1 2\ndirect\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500000 Ca\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 Ta\n",
"nsites": 4,
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"spacegroup": 139
},
{
"id": "jvasp-72191",
"created_at": "2022-09-04T14:36:06.507637Z",
"updated_at": "2022-09-04T14:36:06.507665Z",
"structure_string": "Li1 Hf2 Be1\n1.0\n-1.945492 1.945492 4.353859\n1.945492 -1.945492 4.353859\n1.945492 1.945492 -4.353859\nLi Hf Be\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Hf\n0.250000 0.750000 0.499999 Hf\n0.750000 0.250000 0.499999 Be\n",
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"spacegroup": 119
},
{
"id": "jvasp-62285",
"created_at": "2022-09-04T14:36:06.368742Z",
"updated_at": "2022-09-04T14:36:06.368759Z",
"structure_string": "Na1 H12 Au1 C4 S4 O12\n1.0\n5.363119 -0.071134 0.058998\n1.760948 8.519566 0.002232\n2.515995 2.437089 8.873260\nNa H Au C S O\n1 12 1 4 4 12\ndirect\n0.000001 0.500000 0.500000 Na\n0.698780 0.834876 0.097340 H\n0.301221 0.165125 0.902660 H\n0.781741 0.948381 0.205302 H\n0.218260 0.051620 0.794698 H\n0.480155 0.009412 0.140539 H\n0.519846 0.990589 0.859461 H\n0.335366 0.518567 0.854427 H\n0.664635 0.481434 0.145573 H\n0.349299 0.708922 0.887315 H\n0.650702 0.291079 0.112685 H\n0.444530 0.687470 0.696287 H\n0.555471 0.312531 0.303713 H\n0.000000 0.000000 0.500000 Au\n0.685498 0.349032 0.191964 C\n0.314503 0.650969 0.808036 C\n0.622073 0.907292 0.179450 C\n0.377928 0.092709 0.820550 C\n0.989251 0.711122 0.789986 S\n0.010750 0.288879 0.210014 S\n0.459718 0.777805 0.347781 S\n0.540283 0.222196 0.652219 S\n0.650492 0.652805 0.408102 O\n0.061341 0.360596 0.316244 O\n0.938660 0.639405 0.683756 O\n0.182593 0.315707 0.061366 O\n0.817408 0.684294 0.938634 O\n0.366563 0.885478 0.460977 O\n0.239401 0.726319 0.321112 O\n0.633438 0.114523 0.539023 O\n0.029208 0.099538 0.275828 O\n0.970793 0.900463 0.724172 O\n0.760600 0.273682 0.678888 O\n0.349509 0.347196 0.591898 O\n",
"nsites": 34,
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"elements": [
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"Au",
"C",
"S",
"O"
],
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"density": 2.458430830998227,
"density_atomic": 0.08384657183187229,
"volume": 405.50256566453567,
"volume_molar": 7.18233390874405,
"formula_full": "Na1 H12 Au1 C4 S4 O12",
"formula_reduced": "NaH12AuC4(SO3)4",
"formula_anonymous": "ABC4D4E12F12",
"energy_above_hull": 3.444439957941176,
"spacegroup": 2
}
]
}