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{
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{
"id": "jvasp-7915",
"created_at": "2022-09-04T14:37:05.857634Z",
"updated_at": "2022-09-04T14:37:05.857655Z",
"structure_string": "In2 Co3 S2\n1.0\n4.651959 -0.011416 2.899941\n1.603827 4.366760 2.899941\n-0.016397 -0.011416 5.481799\nIn Co S\n2 3 2\ndirect\n0.500000 0.499999 0.500000 In\n0.000000 0.000000 0.000000 In\n-0.000000 -0.000000 0.500000 Co\n0.500000 -0.000000 -0.000000 Co\n0.000000 0.500000 -0.000000 Co\n0.722108 0.722106 0.722108 S\n0.277893 0.277892 0.277893 S\n",
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{
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"structure_string": "Ni3 Pb2 S2\n1.0\n4.895234 -0.023031 2.757033\n1.600769 4.626164 2.757033\n-0.032502 -0.023031 5.618140\nNi Pb S\n3 2 2\ndirect\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 -0.000000 Ni\n0.000000 0.500000 -0.000000 Ni\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.727617 0.727617 0.727617 S\n0.272382 0.272382 0.272382 S\n",
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{
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"created_at": "2022-09-04T14:37:18.105482Z",
"updated_at": "2022-09-04T14:37:18.105492Z",
"structure_string": "K4 Sr4 O6\n1.0\n0.000000 7.067478 0.017058\n7.113789 0.000000 0.000000\n0.000000 -3.426015 -6.241302\nK Sr O\n4 4 6\ndirect\n0.902783 0.345334 0.115886 K\n0.402783 0.154666 0.115887 K\n0.597216 0.845334 0.884113 K\n0.097216 0.654666 0.884113 K\n0.581334 0.621865 0.341345 Sr\n0.918665 0.121865 0.658654 Sr\n0.081334 0.878135 0.341345 Sr\n0.418665 0.378135 0.658654 Sr\n0.500000 0.500000 -0.000000 O\n0.000000 0.000000 0.000000 O\n0.736481 0.923099 0.342472 O\n0.763518 0.423099 0.657527 O\n0.236481 0.576901 0.342473 O\n0.263518 0.076901 0.657527 O\n",
"nsites": 14,
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"elements": [
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"density": 3.1945347093753904,
"density_atomic": 0.04467485632862814,
"volume": 313.3753782444432,
"volume_molar": 13.479933132187705,
"formula_full": "K4 Sr4 O6",
"formula_reduced": "K2Sr2O3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 14
},
{
"id": "jvasp-24628",
"created_at": "2022-09-04T14:37:18.173195Z",
"updated_at": "2022-09-04T14:37:18.173205Z",
"structure_string": "Hg6 Se4 Cl4\n1.0\n7.499708 -0.000000 -2.651548\n-3.749854 6.494937 -2.651548\n0.000000 0.000000 7.954642\nHg Se Cl\n6 4 4\ndirect\n0.750001 0.940205 0.190205 Hg\n0.309795 0.250000 0.559795 Hg\n0.559795 0.309795 0.250000 Hg\n0.190206 0.750000 0.940205 Hg\n0.940205 0.190205 0.750000 Hg\n0.250000 0.559795 0.309795 Hg\n0.947195 0.500000 -0.000000 Se\n0.500000 -0.000000 0.947194 Se\n0.552806 0.552806 0.552806 Se\n0.000001 0.947195 0.500000 Se\n0.468501 0.500000 -0.000000 Cl\n0.500000 -0.000000 0.468500 Cl\n0.000000 0.468500 0.500000 Cl\n0.031500 0.031500 0.031500 Cl\n",
"nsites": 14,
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"elements": [
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"Se",
"Cl"
],
"chemical_system": "Cl-Hg-Se",
"density": 7.119163909767298,
"density_atomic": 0.03613167535247284,
"volume": 387.4716537062499,
"volume_molar": 16.667205993778666,
"formula_full": "Hg6 Se4 Cl4",
"formula_reduced": "Hg3(SeCl)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 199
},
{
"id": "jvasp-24630",
"created_at": "2022-09-04T14:37:18.607856Z",
"updated_at": "2022-09-04T14:37:18.607874Z",
"structure_string": "Hg6 Te4 Br4\n1.0\n7.917520 0.000000 -2.799266\n-3.958760 6.856773 -2.799266\n-0.000000 0.000000 8.397798\nHg Te Br\n6 4 4\ndirect\n0.750000 0.940242 0.190242 Hg\n0.309758 0.250000 0.559757 Hg\n0.559758 0.309757 0.250000 Hg\n0.190243 0.750000 0.940242 Hg\n0.940242 0.190243 0.750000 Hg\n0.250000 0.559757 0.309757 Hg\n0.941763 0.500000 -0.000001 Te\n0.500000 -0.000000 0.941763 Te\n0.558237 0.558237 0.558237 Te\n-0.000000 0.941762 0.499999 Te\n0.468120 0.500000 -0.000001 Br\n0.500000 -0.000000 0.468120 Br\n-0.000000 0.468120 0.500000 Br\n0.031880 0.031880 0.031880 Br\n",
"nsites": 14,
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"elements": [
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"Br"
],
"chemical_system": "Br-Hg-Te",
"density": 7.406804281715406,
"density_atomic": 0.03070815122590451,
"volume": 455.90501026939074,
"volume_molar": 19.61088675022512,
"formula_full": "Hg6 Te4 Br4",
"formula_reduced": "Hg3(TeBr)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 199
},
{
"id": "jvasp-24629",
"created_at": "2022-09-04T14:37:18.532430Z",
"updated_at": "2022-09-04T14:37:18.532452Z",
"structure_string": "Hg6 Te4 Cl4\n1.0\n7.708041 -0.000000 -2.725204\n-3.854020 6.675359 -2.725204\n-0.000000 -0.000000 8.175611\nHg Te Cl\n6 4 4\ndirect\n0.250000 0.564261 0.314261 Hg\n0.935739 0.185739 0.750000 Hg\n0.185739 0.750000 0.935740 Hg\n0.564261 0.314261 0.250000 Hg\n0.314261 0.250000 0.564261 Hg\n0.750000 0.935739 0.185740 Hg\n0.571057 0.571057 0.571057 Te\n0.000000 0.928944 0.500000 Te\n0.500000 0.000000 0.928944 Te\n0.928943 0.500000 1.000001 Te\n0.044696 0.044696 0.044696 Cl\n0.000000 0.455305 0.500000 Cl\n0.500000 0.000000 0.455305 Cl\n0.455304 0.500000 1.000000 Cl\n",
"nsites": 14,
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"elements": [
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"Te",
"Cl"
],
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"density": 7.325380236284051,
"density_atomic": 0.03328044872705916,
"volume": 420.6674049024193,
"volume_molar": 18.095130896187737,
"formula_full": "Hg6 Te4 Cl4",
"formula_reduced": "Hg3(TeCl)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 199
},
{
"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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],
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"density": 14.391720130402566,
"density_atomic": 0.06803572038961064,
"volume": 102.88712987698344,
"volume_molar": 8.851439693022796,
"formula_full": "Pu2 W2 C3",
"formula_reduced": "Pu2W2C3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 8.068265714285715,
"spacegroup": 12
},
{
"id": "jvasp-5416",
"created_at": "2022-09-04T14:38:03.927135Z",
"updated_at": "2022-09-04T14:38:03.927153Z",
"structure_string": "Ge8 S12 I8\n1.0\n5.282528 -9.149605 0.000000\n5.282527 9.149606 0.000000\n0.000000 0.000000 9.476853\nGe S I\n8 12 8\ndirect\n0.714836 0.542445 0.267136 Ge\n0.827609 0.285165 0.267136 Ge\n0.333333 0.666667 0.432450 Ge\n0.285165 0.457556 0.732863 Ge\n0.172391 0.714836 0.732863 Ge\n0.542445 0.827609 0.732863 Ge\n0.666667 0.333333 0.567550 Ge\n0.457556 0.172391 0.267136 Ge\n0.385647 0.893329 0.822445 S\n0.106671 0.492318 0.822445 S\n0.492318 0.385647 0.177554 S\n0.614354 0.106671 0.177554 S\n0.507683 0.614354 0.822445 S\n0.718602 0.560090 0.503429 S\n0.439910 0.158512 0.503429 S\n0.841488 0.281398 0.503429 S\n0.560090 0.841488 0.496571 S\n0.158512 0.718602 0.496571 S\n0.281398 0.439910 0.496571 S\n0.893329 0.507683 0.177554 S\n0.778197 0.794445 0.181063 I\n0.205556 -0.016248 0.181063 I\n0.221803 0.205556 0.818937 I\n-0.016248 0.778197 0.818937 I\n0.794445 0.016248 0.818937 I\n0.666667 0.333333 0.834083 I\n0.333333 0.666667 0.165916 I\n0.016248 0.221803 0.181063 I\n",
"nsites": 28,
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"I"
],
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"volume": 916.0902808128606,
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"formula_full": "Ge8 S12 I8",
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},
{
"id": "jvasp-16695",
"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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"Al",
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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",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.2125734428571424,
"spacegroup": 12
},
{
"id": "jvasp-35486",
"created_at": "2022-09-04T14:37:53.651984Z",
"updated_at": "2022-09-04T14:37:53.651991Z",
"structure_string": "Dy2 Cr2 C3\n1.0\n0.000000 -3.389055 0.000000\n-4.984875 1.694527 1.430699\n-0.027019 0.000000 -5.559028\nDy Cr C\n2 2 3\ndirect\n0.394954 0.789909 0.683286 Dy\n0.605044 0.210092 0.316714 Dy\n0.157023 0.314047 0.889598 Cr\n0.842975 0.685954 0.110403 Cr\n0.712901 0.425806 0.770788 C\n0.287097 0.574195 0.229212 C\n0.000000 0.000000 0.000000 C\n",
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"elements": [
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],
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"density": 8.210839997753073,
"density_atomic": 0.0744322048739741,
"volume": 94.04531293748647,
"volume_molar": 8.09077303325418,
"formula_full": "Dy2 Cr2 C3",
"formula_reduced": "Dy2Cr2C3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 12
},
{
"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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"volume": 95.13072585326128,
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"formula_full": "Tb2 Cr2 C3",
"formula_reduced": "Tb2Cr2C3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 12
},
{
"id": "jvasp-16298",
"created_at": "2022-09-04T14:38:00.645963Z",
"updated_at": "2022-09-04T14:38:00.645991Z",
"structure_string": "Ca3 Al2 Ge2\n1.0\n4.021054 -0.000000 -0.859068\n-0.227605 4.410237 -1.065355\n-0.013324 0.021953 9.777878\nCa Al Ge\n3 2 2\ndirect\n0.500000 0.000000 -0.000000 Ca\n0.186115 0.186133 0.372229 Ca\n0.813886 0.813867 0.627772 Ca\n0.931770 0.431722 0.863541 Al\n0.068231 0.568278 0.136459 Al\n0.353036 0.352994 0.706070 Ge\n0.646966 0.647006 0.293931 Ge\n",
"nsites": 7,
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"elements": [
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],
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"volume": 173.44679916017677,
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"formula_full": "Ca3 Al2 Ge2",
"formula_reduced": "Ca3(AlGe)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.5102083942857144,
"spacegroup": 71
}
]
}