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{
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{
"id": "jvasp-93291",
"created_at": "2022-09-04T14:35:57.346400Z",
"updated_at": "2022-09-04T14:35:57.346424Z",
"structure_string": "Mg1 Hg5\n1.0\n3.754690 0.000000 0.000000\n1.877344 7.489420 0.000000\n0.000000 0.000000 5.295844\nMg Hg\n1 5\ndirect\n0.783046 0.433907 0.499999 Mg\n0.324805 0.350393 0.000000 Hg\n0.660680 0.678641 0.000000 Hg\n-0.005071 0.010140 0.000000 Hg\n0.444544 0.110916 0.499999 Hg\n0.125332 0.749339 0.499999 Hg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Hg"
],
"chemical_system": "Hg-Mg",
"density": 11.454335659109097,
"density_atomic": 0.04028967783575465,
"volume": 148.92151842116155,
"volume_molar": 14.947105768752799,
"formula_full": "Mg1 Hg5",
"formula_reduced": "MgHg5",
"formula_anonymous": "AB5",
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"spacegroup": 38
},
{
"id": "jvasp-93292",
"created_at": "2022-09-04T14:36:01.366635Z",
"updated_at": "2022-09-04T14:36:01.366650Z",
"structure_string": "Mg5 Hg1\n1.0\n-4.699214 2.713091 0.000000\n0.000000 -5.426184 0.000000\n-1.566406 2.713091 5.135169\nMg Hg\n5 1\ndirect\n0.996443 -0.000000 -0.000000 Mg\n0.670221 0.336889 -0.000000 Mg\n0.333332 0.663113 -0.000000 Mg\n0.500662 0.832669 0.498015 Mg\n0.166004 0.167327 0.501984 Mg\n0.833333 0.499998 0.499998 Hg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Hg"
],
"chemical_system": "Hg-Mg",
"density": 4.084938911388898,
"density_atomic": 0.045822287932359006,
"volume": 130.94064636966525,
"volume_molar": 13.14238339405845,
"formula_full": "Mg5 Hg1",
"formula_reduced": "Mg5Hg",
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"spacegroup": 155
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{
"id": "jvasp-103276",
"created_at": "2022-09-04T14:36:43.545212Z",
"updated_at": "2022-09-04T14:36:43.545231Z",
"structure_string": "Mg1 Hg3\n1.0\n4.014826 -0.211028 -3.830064\n-0.880307 3.922807 -3.830064\n0.178209 0.211028 5.545850\nMg Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000001 Hg\n0.750001 0.250000 0.500001 Hg\n0.250000 0.750001 0.500001 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Hg"
],
"chemical_system": "Hg-Mg",
"density": 11.167738336303943,
"density_atomic": 0.0429684572968491,
"volume": 93.09154323055769,
"volume_molar": 14.015259422501089,
"formula_full": "Mg1 Hg3",
"formula_reduced": "MgHg3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.1736920833333333,
"spacegroup": 139
},
{
"id": "jvasp-104598",
"created_at": "2022-09-04T14:36:51.857312Z",
"updated_at": "2022-09-04T14:36:51.857332Z",
"structure_string": "Mg2 Hg4\n1.0\n6.150909 0.150715 1.914058\n5.125047 3.404452 1.914058\n0.084250 0.026563 6.728556\nMg Hg\n2 4\ndirect\n0.000237 0.000236 0.749858 Mg\n-0.000236 -0.000237 0.250143 Mg\n0.653945 0.653941 0.917607 Hg\n0.346058 0.346056 0.082394 Hg\n0.654042 0.654038 0.417073 Hg\n0.345961 0.345959 0.582928 Hg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Hg"
],
"chemical_system": "Hg-Mg",
"density": 10.45749282072137,
"density_atomic": 0.04440332358473521,
"volume": 135.12502028255054,
"volume_molar": 13.562364872322908,
"formula_full": "Mg2 Hg4",
"formula_reduced": "MgHg2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.2974458333333333,
"spacegroup": 12
},
{
"id": "jvasp-109291",
"created_at": "2022-09-04T14:38:48.029445Z",
"updated_at": "2022-09-04T14:38:48.029467Z",
"structure_string": "Mg2 Hg4\n1.0\n4.266825 -0.182371 3.103375\n1.282019 4.073755 3.103375\n0.071212 0.049941 7.860563\nMg Hg\n2 4\ndirect\n0.885757 0.114241 0.750001 Mg\n0.114242 0.885757 0.250001 Mg\n0.218038 0.424056 0.769761 Hg\n0.781961 0.575943 0.230241 Hg\n0.424056 0.218038 0.269761 Hg\n0.575943 0.781961 0.730241 Hg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Hg"
],
"chemical_system": "Hg-Mg",
"density": 10.309335077364546,
"density_atomic": 0.043774234343878005,
"volume": 137.06693195055558,
"volume_molar": 13.75727262912645,
"formula_full": "Mg2 Hg4",
"formula_reduced": "MgHg2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.2981525,
"spacegroup": 15
},
{
"id": "jvasp-110824",
"created_at": "2022-09-04T14:38:45.488053Z",
"updated_at": "2022-09-04T14:38:45.488081Z",
"structure_string": "Mg2 Hg4\n1.0\n6.458245 -0.154046 2.324295\n5.537459 3.327041 2.324295\n0.094273 0.024936 6.219827\nMg Hg\n2 4\ndirect\n0.148285 0.148286 0.421391 Mg\n0.851714 0.851714 0.578609 Mg\n0.184310 0.184312 0.860661 Hg\n0.815689 0.815688 0.139338 Hg\n0.513159 0.513159 0.234806 Hg\n0.486840 0.486841 0.765193 Hg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Hg"
],
"chemical_system": "Hg-Mg",
"density": 10.229697843366603,
"density_atomic": 0.04343608848700522,
"volume": 138.133985103079,
"volume_molar": 13.86437170050808,
"formula_full": "Mg2 Hg4",
"formula_reduced": "MgHg2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.2980691666666666,
"spacegroup": 12
},
{
"id": "jvasp-167",
"created_at": "2022-09-04T14:37:08.656182Z",
"updated_at": "2022-09-04T14:37:08.656206Z",
"structure_string": "Mg1 I2\n1.0\n2.084411 -3.610305 0.000000\n2.084411 3.610305 -0.000000\n0.000000 0.000000 6.849617\nMg I\n1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.755718 I\n0.666667 0.333333 0.244283 I\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Mg",
"I"
],
"chemical_system": "I-Mg",
"density": 4.479693719450732,
"density_atomic": 0.029100317103353094,
"volume": 103.0916601130207,
"volume_molar": 20.694416279422935,
"formula_full": "Mg1 I2",
"formula_reduced": "MgI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 164
},
{
"id": "jvasp-123931",
"created_at": "2022-09-04T14:38:55.607277Z",
"updated_at": "2022-09-04T14:38:55.607308Z",
"structure_string": "Mg1 I1\n1.0\n1.945876 -3.370361 0.000000\n1.945876 3.370361 -0.000000\n-0.000000 0.000000 4.390975\nMg I\n1 1\ndirect\n0.333334 0.666668 0.250000 Mg\n0.666668 0.333334 0.749999 I\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"I"
],
"chemical_system": "I-Mg",
"density": 4.359588980533816,
"density_atomic": 0.03472541568407373,
"volume": 57.59470291718549,
"volume_molar": 17.34217039988368,
"formula_full": "Mg1 I1",
"formula_reduced": "MgI",
"formula_anonymous": "AB",
"energy_above_hull": null,
"spacegroup": 187
},
{
"id": "jvasp-108653",
"created_at": "2022-09-04T14:38:16.720748Z",
"updated_at": "2022-09-04T14:38:16.720762Z",
"structure_string": "Mg5 In1\n1.0\n4.851841 -0.048344 3.690240\n1.802458 4.504869 3.690240\n-0.072185 -0.048344 6.095328\nMg In\n5 1\ndirect\n0.500000 0.167377 0.832624 Mg\n0.167376 0.832625 0.499999 Mg\n0.832624 0.500001 0.167375 Mg\n0.332041 0.332041 0.332040 Mg\n0.667960 0.667961 0.667959 Mg\n0.000000 0.000000 0.000000 In\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"In"
],
"chemical_system": "In-Mg",
"density": 2.8960809733605775,
"density_atomic": 0.04427617643838567,
"volume": 135.5130565158341,
"volume_molar": 13.60131168593647,
"formula_full": "Mg5 In1",
"formula_reduced": "Mg5In",
"formula_anonymous": "AB5",
"energy_above_hull": 0.0,
"spacegroup": 155
},
{
"id": "jvasp-14493",
"created_at": "2022-09-04T14:38:11.496483Z",
"updated_at": "2022-09-04T14:38:11.496502Z",
"structure_string": "Mg1 In1\n1.0\n3.276199 0.000000 -0.000000\n0.000000 3.276199 -0.000000\n-0.000000 -0.000000 4.340483\nMg In\n1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 In\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"In"
],
"chemical_system": "In-Mg",
"density": 4.958718162429672,
"density_atomic": 0.042929061008804774,
"volume": 46.58848698297405,
"volume_molar": 14.028121320344873,
"formula_full": "Mg1 In1",
"formula_reduced": "MgIn",
"formula_anonymous": "AB",
"energy_above_hull": 0.2585183333333333,
"spacegroup": 123
},
{
"id": "jvasp-109060",
"created_at": "2022-09-04T14:38:17.853150Z",
"updated_at": "2022-09-04T14:38:17.853170Z",
"structure_string": "Mg2 In4\n1.0\n5.070316 -0.068704 3.503139\n1.801117 4.740127 3.503139\n-0.101060 -0.068704 6.161970\nMg In\n2 4\ndirect\n0.329435 0.329435 0.329434 Mg\n0.670566 0.670567 0.670565 Mg\n0.174211 0.825791 0.499999 In\n0.825790 0.500001 0.174210 In\n0.500000 0.174212 0.825789 In\n0.000000 0.000000 0.000000 In\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"In"
],
"chemical_system": "In-Mg",
"density": 5.572301373407569,
"density_atomic": 0.03964367696362346,
"volume": 151.34822144539027,
"volume_molar": 15.190671555329848,
"formula_full": "Mg2 In4",
"formula_reduced": "MgIn2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.12601,
"spacegroup": 155
},
{
"id": "jvasp-39214",
"created_at": "2022-09-04T14:37:49.318115Z",
"updated_at": "2022-09-04T14:37:49.318126Z",
"structure_string": "Mg1 In3\n1.0\n-2.317964 2.317964 4.733768\n2.317964 -2.317964 4.733768\n2.317964 2.317964 -4.733768\nMg In\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 In\n0.749999 0.250000 0.499999 In\n0.250000 0.749999 0.499999 In\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"In"
],
"chemical_system": "In-Mg",
"density": 6.018820503908889,
"density_atomic": 0.03931693523004386,
"volume": 101.73732964169135,
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"formula_full": "Mg1 In3",
"formula_reduced": "MgIn3",
"formula_anonymous": "AB3",
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"spacegroup": 139
}
]
}