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{
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{
"id": "jvasp-38939",
"created_at": "2022-09-04T14:38:04.050289Z",
"updated_at": "2022-09-04T14:38:04.050305Z",
"structure_string": "Mg3 Br1\n1.0\n-2.162408 2.162408 5.468302\n2.162408 -2.162408 5.468302\n2.162408 2.162408 -5.468302\nMg Br\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.749999 0.250000 0.500000 Mg\n0.250000 0.749999 0.500000 Mg\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Br-Mg",
"density": 2.481068125199442,
"density_atomic": 0.039108596418675035,
"volume": 102.27930343442165,
"volume_molar": 15.398509052920964,
"formula_full": "Mg3 Br1",
"formula_reduced": "Mg3Br",
"formula_anonymous": "AB3",
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"spacegroup": 139
},
{
"id": "jvasp-120315",
"created_at": "2022-09-04T14:38:47.634088Z",
"updated_at": "2022-09-04T14:38:47.634115Z",
"structure_string": "Mg2 Br2\n1.0\n4.313952 0.000000 0.000000\n0.000000 4.313952 -0.000000\n0.000000 0.000000 6.125398\nMg Br\n2 2\ndirect\n0.000000 0.000000 0.250086 Mg\n0.500000 0.500000 0.749915 Mg\n0.000000 0.000000 0.749866 Br\n0.500000 0.500000 0.250134 Br\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.0359833960166296,
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"volume": 113.99477073449157,
"volume_molar": 17.162313881675917,
"formula_full": "Mg2 Br2",
"formula_reduced": "MgBr",
"formula_anonymous": "AB",
"energy_above_hull": 0.139035,
"spacegroup": 225
},
{
"id": "jvasp-120318",
"created_at": "2022-09-04T14:38:47.679610Z",
"updated_at": "2022-09-04T14:38:47.679644Z",
"structure_string": "Mg1 Br1\n1.0\n3.637005 0.868648 0.167850\n-1.054260 -3.552944 -0.450561\n0.572731 -1.512125 -4.921911\nMg Br\n1 1\ndirect\n0.127939 0.980666 0.936962 Mg\n0.916999 0.562270 0.563130 Br\n",
"nsites": 2,
"nelements": 2,
"elements": [
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"Br"
],
"chemical_system": "Br-Mg",
"density": 3.035791641817086,
"density_atomic": 0.03508711261286808,
"volume": 57.000985577436964,
"volume_molar": 17.16339793030276,
"formula_full": "Mg1 Br1",
"formula_reduced": "MgBr",
"formula_anonymous": "AB",
"energy_above_hull": 0.12956,
"spacegroup": 160
},
{
"id": "jvasp-121209",
"created_at": "2022-09-04T14:38:53.219129Z",
"updated_at": "2022-09-04T14:38:53.219155Z",
"structure_string": "Mg2 Br1\n1.0\n6.552041 0.000000 -0.226639\n0.000000 3.562807 0.000000\n0.411229 0.000000 3.912919\nMg Br\n2 1\ndirect\n-0.175593 0.000000 0.000184 Mg\n0.143963 0.000000 0.463471 Mg\n0.431630 0.000000 -0.063655 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Mg",
"Br"
],
"chemical_system": "Br-Mg",
"density": 2.3278438627638245,
"density_atomic": 0.03272469166093282,
"volume": 91.67389661249094,
"volume_molar": 18.402436980603586,
"formula_full": "Mg2 Br1",
"formula_reduced": "Mg2Br",
"formula_anonymous": "AB2",
"energy_above_hull": null,
"spacegroup": 6
},
{
"id": "jvasp-120314",
"created_at": "2022-09-04T14:38:51.621541Z",
"updated_at": "2022-09-04T14:38:51.621556Z",
"structure_string": "Mg1 Br2\n1.0\n3.662634 0.000000 0.000000\n0.000000 4.279996 0.000000\n0.000000 0.000000 7.154105\nMg Br\n1 2\ndirect\n0.466649 0.000000 0.000000 Mg\n-0.033324 0.000000 0.752112 Br\n-0.033324 0.000000 0.247889 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Mg",
"Br"
],
"chemical_system": "Br-Mg",
"density": 2.7260973234403765,
"density_atomic": 0.02675032476721992,
"volume": 112.14817113832675,
"volume_molar": 22.512402419052435,
"formula_full": "Mg1 Br2",
"formula_reduced": "MgBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.1006166666666666,
"spacegroup": 47
},
{
"id": "jvasp-120316",
"created_at": "2022-09-04T14:38:51.648361Z",
"updated_at": "2022-09-04T14:38:51.648384Z",
"structure_string": "Mg1 Br2\n1.0\n5.216196 -0.000000 -0.000000\n-2.608098 4.517358 -0.000000\n0.000000 -0.000000 4.313431\nMg Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666666 0.000000 Br\n0.666667 0.333333 0.000000 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Mg",
"Br"
],
"chemical_system": "Br-Mg",
"density": 3.007961583953682,
"density_atomic": 0.029516168981280358,
"volume": 101.63920669727327,
"volume_molar": 20.402853648857143,
"formula_full": "Mg1 Br2",
"formula_reduced": "MgBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.3449633333333333,
"spacegroup": 191
},
{
"id": "jvasp-120327",
"created_at": "2022-09-04T14:38:51.716874Z",
"updated_at": "2022-09-04T14:38:51.716903Z",
"structure_string": "Mg2 C2\n1.0\n5.352307 -0.603819 2.148332\n2.687977 -5.229682 0.914215\n0.431923 -2.842863 -2.261235\nMg C\n2 2\ndirect\n0.961651 0.863668 0.060311 Mg\n0.466295 0.836304 0.582226 Mg\n0.577874 0.221590 0.087059 C\n0.343568 0.455206 0.086243 C\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"C"
],
"chemical_system": "C-Mg",
"density": 1.9537213020486275,
"density_atomic": 0.06479613330219848,
"volume": 61.73207869279266,
"volume_molar": 9.293981682384855,
"formula_full": "Mg2 C2",
"formula_reduced": "MgC",
"formula_anonymous": "AB",
"energy_above_hull": 1.937184525,
"spacegroup": 35
},
{
"id": "jvasp-120324",
"created_at": "2022-09-04T14:38:51.455898Z",
"updated_at": "2022-09-04T14:38:51.455917Z",
"structure_string": "Mg1 C2\n1.0\n2.509075 0.382967 0.528782\n-0.608471 -5.202543 0.051718\n-0.757896 -0.436453 -2.451646\nMg C\n1 2\ndirect\n-0.078569 0.874937 -0.303118 Mg\n0.749737 0.366103 0.865174 C\n0.091648 0.383637 0.530315 C\n",
"nsites": 3,
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"elements": [
"Mg",
"C"
],
"chemical_system": "C-Mg",
"density": 2.7176401755864736,
"density_atomic": 0.10159671532372744,
"volume": 29.52851369693213,
"volume_molar": 5.927495530550442,
"formula_full": "Mg1 C2",
"formula_reduced": "MgC2",
"formula_anonymous": "AB2",
"energy_above_hull": 3.474516349999999,
"spacegroup": 12
},
{
"id": "jvasp-79181",
"created_at": "2022-09-04T14:37:09.029307Z",
"updated_at": "2022-09-04T14:37:09.029328Z",
"structure_string": "Mg3 C1\n1.0\n6.198660 -0.883411 0.000000\n-1.932193 3.346657 0.000000\n0.000000 0.000000 3.864471\nMg C\n3 1\ndirect\n0.829501 0.829502 0.250000 Mg\n0.300793 0.300793 0.750000 Mg\n0.829497 0.329497 0.750000 Mg\n0.040211 0.540211 0.250000 C\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"C"
],
"chemical_system": "C-Mg",
"density": 1.9168135082666287,
"density_atomic": 0.054369034398021744,
"volume": 73.5712900603867,
"volume_molar": 11.076416615960941,
"formula_full": "Mg3 C1",
"formula_reduced": "Mg3C",
"formula_anonymous": "AB3",
"energy_above_hull": 1.0131492875,
"spacegroup": 99
},
{
"id": "jvasp-91875",
"created_at": "2022-09-04T14:35:48.809897Z",
"updated_at": "2022-09-04T14:35:48.809929Z",
"structure_string": "Mg7 C1\n1.0\n6.112147 -0.000000 -0.000000\n-3.056074 5.293274 -0.000000\n0.000000 0.000000 4.823722\nMg C\n7 1\ndirect\n0.165187 0.832592 0.250000 Mg\n0.667408 0.334813 0.250000 Mg\n0.667408 0.832592 0.250000 Mg\n0.324980 0.175020 0.750000 Mg\n0.324980 0.649961 0.750000 Mg\n0.850039 0.175020 0.750000 Mg\n0.833334 0.666666 0.750000 Mg\n0.166667 0.333333 0.250000 C\n",
"nsites": 8,
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"elements": [
"Mg",
"C"
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"chemical_system": "C-Mg",
"density": 1.9380616322393243,
"density_atomic": 0.05126129227287347,
"volume": 156.0631744789909,
"volume_molar": 11.747930052061536,
"formula_full": "Mg7 C1",
"formula_reduced": "Mg7C",
"formula_anonymous": "AB7",
"energy_above_hull": 0.0739116687499999,
"spacegroup": 187
},
{
"id": "jvasp-123909",
"created_at": "2022-09-04T14:38:55.446591Z",
"updated_at": "2022-09-04T14:38:55.446615Z",
"structure_string": "Mg1 C1\n1.0\n1.536119 -2.660638 -0.000000\n1.536119 2.660638 -0.000000\n-0.000000 0.000000 2.964714\nMg C\n1 1\ndirect\n0.333334 0.666667 0.250000 Mg\n0.666667 0.333334 0.749999 C\n",
"nsites": 2,
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"elements": [
"Mg",
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],
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"density": 2.488399279730441,
"density_atomic": 0.08252899288626128,
"volume": 24.233907746291457,
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"formula_full": "Mg1 C1",
"formula_reduced": "MgC",
"formula_anonymous": "AB",
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"spacegroup": 187
},
{
"id": "jvasp-12954",
"created_at": "2022-09-04T14:36:42.940774Z",
"updated_at": "2022-09-04T14:36:42.940809Z",
"structure_string": "Mg4 C6\n1.0\n3.717355 0.000000 0.000000\n0.000000 5.288684 -0.000000\n0.000000 -0.000000 6.429169\nMg C\n4 6\ndirect\n0.500001 0.892852 0.208291 Mg\n0.500001 0.107147 0.791709 Mg\n0.000000 0.392852 0.291709 Mg\n0.000000 0.607147 0.708291 Mg\n0.500001 0.706396 0.882704 C\n0.500001 0.293603 0.117296 C\n0.000000 0.206397 0.617296 C\n0.000000 0.793602 0.382704 C\n0.000000 0.000000 0.500000 C\n0.500001 0.500000 0.000000 C\n",
"nsites": 10,
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"elements": [
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"density": 2.2239705144397335,
"density_atomic": 0.07911585067403835,
"volume": 126.39692191645071,
"volume_molar": 7.611800554115952,
"formula_full": "Mg4 C6",
"formula_reduced": "Mg2C3",
"formula_anonymous": "A2B3",
"energy_above_hull": 3.49848362,
"spacegroup": 58
}
]
}