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{
"id": "jvasp-79197",
"created_at": "2022-09-04T14:37:12.325828Z",
"updated_at": "2022-09-04T14:37:12.325856Z",
"structure_string": "Mg2 Cd2\n1.0\n4.982638 0.000000 0.000000\n-2.491318 4.315090 -0.000000\n0.000000 0.000000 5.708269\nMg Cd\n2 2\ndirect\n0.333333 0.666667 0.437517 Mg\n0.666667 0.333333 0.937517 Mg\n0.333333 0.666667 0.937483 Cd\n0.666667 0.333333 0.437483 Cd\n",
"nsites": 4,
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"density": 3.6995151622552434,
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"volume": 122.73081691650192,
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{
"id": "jvasp-78802",
"created_at": "2022-09-04T14:37:09.529063Z",
"updated_at": "2022-09-04T14:37:09.529082Z",
"structure_string": "Mg2 Cd2\n1.0\n3.248104 0.000000 0.000000\n-1.624053 2.812941 -0.000000\n-0.000000 0.000000 9.723591\nMg Cd\n2 2\ndirect\n0.333333 0.666667 0.629130 Mg\n0.666666 0.333333 0.370870 Mg\n0.666666 0.333333 0.873567 Cd\n0.333333 0.666667 0.126433 Cd\n",
"nsites": 4,
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"formula_full": "Mg2 Cd2",
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"spacegroup": 164
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{
"id": "jvasp-92270",
"created_at": "2022-09-04T14:36:21.523121Z",
"updated_at": "2022-09-04T14:36:21.523147Z",
"structure_string": "Mg4 Cd4\n1.0\n5.882226 0.000000 0.000000\n-0.000000 5.882226 0.000000\n-0.000000 -0.000000 5.882226\nMg Cd\n4 4\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.000000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Cd"
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"chemical_system": "Cd-Mg",
"density": 4.4617302806284975,
"density_atomic": 0.03930654465078633,
"volume": 203.52844726177065,
"volume_molar": 15.320961975932741,
"formula_full": "Mg4 Cd4",
"formula_reduced": "MgCd",
"formula_anonymous": "AB",
"energy_above_hull": 0.6805494117647057,
"spacegroup": 225
},
{
"id": "jvasp-116315",
"created_at": "2022-09-04T14:38:42.478978Z",
"updated_at": "2022-09-04T14:38:42.479011Z",
"structure_string": "Mg1 Cl3\n1.0\n5.544409 0.567568 -0.125001\n-4.976611 -4.188843 0.348191\n-0.669328 -0.524660 -5.768429\nMg Cl\n1 3\ndirect\n0.873361 0.243885 0.611301 Mg\n-0.124946 0.249222 0.002267 Cl\n0.124944 0.761000 0.456684 Cl\n0.616783 0.733518 0.487021 Cl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Cl"
],
"chemical_system": "Cl-Mg",
"density": 1.8297397733088216,
"density_atomic": 0.03373216945094021,
"volume": 118.58116643868897,
"volume_molar": 17.852811894469323,
"formula_full": "Mg1 Cl3",
"formula_reduced": "MgCl3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.2085060168749999,
"spacegroup": 1
},
{
"id": "jvasp-116313",
"created_at": "2022-09-04T14:38:41.266518Z",
"updated_at": "2022-09-04T14:38:41.266556Z",
"structure_string": "Mg2 Cl1\n1.0\n3.271829 0.000000 -1.217251\n0.000000 3.480595 0.000000\n-0.774880 0.000000 7.466535\nMg Cl\n2 1\ndirect\n-0.176919 0.000000 -0.175611 Mg\n-0.012889 0.000000 0.476260 Mg\n0.589808 0.000000 0.099351 Cl\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Mg",
"Cl"
],
"chemical_system": "Cl-Mg",
"density": 1.7076206242953231,
"density_atomic": 0.03669937463951779,
"volume": 81.74526213233094,
"volume_molar": 16.409382500799822,
"formula_full": "Mg2 Cl1",
"formula_reduced": "Mg2Cl",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 6
},
{
"id": "jvasp-29642",
"created_at": "2022-09-04T14:37:01.532532Z",
"updated_at": "2022-09-04T14:37:01.532558Z",
"structure_string": "Mg2 Cl4\n1.0\n6.064337 1.783456 3.136456\n3.021527 6.026511 2.187438\n2.667421 0.010145 6.566110\nMg Cl\n2 4\ndirect\n0.500108 0.867833 0.867843 Mg\n0.499893 0.132166 0.132158 Mg\n0.976998 0.762393 0.760642 Cl\n0.023002 0.237607 0.239359 Cl\n0.500000 -0.000000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 6,
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"elements": [
"Mg",
"Cl"
],
"chemical_system": "Cl-Mg",
"density": 1.921793090205747,
"density_atomic": 0.03646629645150415,
"volume": 164.53549123035538,
"volume_molar": 16.514264803415763,
"formula_full": "Mg2 Cl4",
"formula_reduced": "MgCl2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0568133333333332,
"spacegroup": 12
},
{
"id": "jvasp-29588",
"created_at": "2022-09-04T14:36:39.153046Z",
"updated_at": "2022-09-04T14:36:39.153077Z",
"structure_string": "Mg2 Cl4\n1.0\n4.172238 1.145796 0.000000\n1.123610 4.178268 0.000000\n0.000000 0.000000 9.571442\nMg Cl\n2 4\ndirect\n0.049289 0.947759 0.250000 Mg\n0.052242 0.950711 0.750000 Mg\n0.381732 0.280288 0.250000 Cl\n0.050512 0.949489 0.500000 Cl\n0.050512 0.949489 0.000000 Cl\n0.719713 0.618269 0.750000 Cl\n",
"nsites": 6,
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"elements": [
"Mg",
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],
"chemical_system": "Cl-Mg",
"density": 2.0461746987153946,
"density_atomic": 0.03882645511381995,
"volume": 154.53380903332456,
"volume_molar": 15.510405836294002,
"formula_full": "Mg2 Cl4",
"formula_reduced": "MgCl2",
"formula_anonymous": "AB2",
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"spacegroup": 194
},
{
"id": "jvasp-170",
"created_at": "2022-09-04T14:36:33.269726Z",
"updated_at": "2022-09-04T14:36:33.269753Z",
"structure_string": "Mg1 Cl2\n1.0\n3.454234 -0.021934 5.135219\n1.550190 3.086927 5.135219\n-0.035813 -0.021934 6.188774\nMg Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.254811 0.254812 0.254811 Cl\n0.745187 0.745191 0.745188 Cl\n",
"nsites": 3,
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"elements": [
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"Cl"
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"density": 2.360171219769805,
"density_atomic": 0.04478458363445336,
"volume": 66.98733708204135,
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"formula_full": "Mg1 Cl2",
"formula_reduced": "MgCl2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0010166666666666,
"spacegroup": 166
},
{
"id": "jvasp-54957",
"created_at": "2022-09-04T14:38:28.280740Z",
"updated_at": "2022-09-04T14:38:28.280757Z",
"structure_string": "Mg2 Cl4\n1.0\n3.624524 0.000000 0.000000\n0.000000 6.254738 0.000000\n0.000000 0.000000 6.051860\nMg Cl\n2 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.250000 0.705031 Cl\n0.499999 0.250000 0.181668 Cl\n0.000000 0.750000 0.294969 Cl\n0.499999 0.750000 0.818332 Cl\n",
"nsites": 6,
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"elements": [
"Mg",
"Cl"
],
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"density": 2.304715085771564,
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"volume": 137.19837740127775,
"volume_molar": 13.770465679234961,
"formula_full": "Mg2 Cl4",
"formula_reduced": "MgCl2",
"formula_anonymous": "AB2",
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"spacegroup": 51
},
{
"id": "jvasp-118689",
"created_at": "2022-09-04T14:38:53.450662Z",
"updated_at": "2022-09-04T14:38:53.450688Z",
"structure_string": "Mg1 Cl2\n1.0\n3.516042 0.000000 -0.424753\n0.000000 3.872213 0.000000\n-0.664852 0.000000 5.783081\nMg Cl\n1 2\ndirect\n0.466680 0.000000 0.133340 Mg\n-0.159685 0.000000 -0.142600 Cl\n0.093006 0.000000 0.409259 Cl\n",
"nsites": 3,
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"elements": [
"Mg",
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"density": 2.036280162847681,
"density_atomic": 0.03863870489240384,
"volume": 77.64235391310395,
"volume_molar": 15.585772806748293,
"formula_full": "Mg1 Cl2",
"formula_reduced": "MgCl2",
"formula_anonymous": "AB2",
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"spacegroup": 10
},
{
"id": "jvasp-118693",
"created_at": "2022-09-04T14:38:52.624349Z",
"updated_at": "2022-09-04T14:38:52.624364Z",
"structure_string": "Mg1 Cl1\n1.0\n3.849429 0.000000 0.000000\n0.000000 3.849429 0.000000\n-0.000000 0.000000 3.402710\nMg Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 2,
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"volume": 50.42170938936597,
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"formula_full": "Mg1 Cl1",
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"formula_anonymous": "AB",
"energy_above_hull": 0.21078,
"spacegroup": 123
},
{
"id": "jvasp-118691",
"created_at": "2022-09-04T14:38:52.821330Z",
"updated_at": "2022-09-04T14:38:52.821366Z",
"structure_string": "Mg1 Cl2\n1.0\n6.570375 0.000000 0.000000\n0.000000 3.453850 0.000000\n0.000000 0.000000 3.829263\nMg Cl\n1 2\ndirect\n0.000000 0.450669 0.000000 Mg\n0.248122 -0.049335 0.000000 Cl\n0.751877 -0.049335 0.000000 Cl\n",
"nsites": 3,
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"volume": 86.8978087199582,
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"formula_full": "Mg1 Cl2",
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"spacegroup": 47
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}