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{
"id": "jvasp-86678",
"created_at": "2022-09-04T14:35:45.559967Z",
"updated_at": "2022-09-04T14:35:45.559993Z",
"structure_string": "Nd4 Mg4 Si8\n1.0\n4.245824 -0.000000 -0.486190\n-0.055674 4.245459 -0.486190\n-0.012073 -0.012233 18.676716\nNd Mg Si\n4 4 8\ndirect\n0.702548 0.952548 0.905093 Nd\n0.547454 0.797454 0.594907 Nd\n0.452547 0.202547 0.405093 Nd\n0.297453 0.047453 0.094907 Nd\n0.624978 0.374978 0.749955 Mg\n0.874977 0.124978 0.249955 Mg\n0.375023 0.625023 0.250045 Mg\n0.125024 0.875023 0.750045 Mg\n0.077450 0.327450 0.654899 Si\n0.764288 0.514288 0.028576 Si\n0.172551 0.422551 0.845101 Si\n0.922551 0.672551 0.345101 Si\n0.985712 0.735713 0.471424 Si\n0.827449 0.577450 0.154899 Si\n0.014289 0.264289 0.528576 Si\n0.235713 0.485713 0.971424 Si\n",
"nsites": 16,
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"elements": [
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"density": 4.434298771696912,
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"formula_full": "Nd4 Mg4 Si8",
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},
{
"id": "jvasp-106299",
"created_at": "2022-09-04T14:38:38.554412Z",
"updated_at": "2022-09-04T14:38:38.554420Z",
"structure_string": "Nd3 Mg3 Tl3\n1.0\n7.720482 0.000000 -0.000000\n-3.860241 6.686133 -0.000000\n-0.000000 -0.000000 4.725377\nNd Mg Tl\n3 3 3\ndirect\n0.575378 0.000000 0.000000 Nd\n-0.000000 0.575378 0.000000 Nd\n0.424622 0.424622 0.000000 Nd\n0.243503 0.000000 0.500000 Mg\n-0.000000 0.243503 0.500000 Mg\n0.756497 0.756497 0.500000 Mg\n0.333333 0.666667 0.500000 Tl\n0.666667 0.333333 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 9,
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"elements": [
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"Mg",
"Tl"
],
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"density": 7.616266527368307,
"density_atomic": 0.036896623129849246,
"volume": 243.92476157849333,
"volume_molar": 16.321658323056962,
"formula_full": "Nd3 Mg3 Tl3",
"formula_reduced": "NdMgTl",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0455517583333333,
"spacegroup": 189
},
{
"id": "jvasp-38284",
"created_at": "2022-09-04T14:37:42.365084Z",
"updated_at": "2022-09-04T14:37:42.365114Z",
"structure_string": "Nd1 Mg1 Tl2\n1.0\n0.000000 3.771391 3.771391\n3.771391 0.000000 3.771391\n3.771391 3.771391 -0.000000\nNd Mg Tl\n1 1 2\ndirect\n0.750001 0.750001 0.750001 Nd\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Tl\n0.499999 0.499999 0.499999 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nd",
"Mg",
"Tl"
],
"chemical_system": "Mg-Nd-Tl",
"density": 8.935651227525673,
"density_atomic": 0.03728424169672954,
"volume": 107.28393063579105,
"volume_molar": 16.15197328937025,
"formula_full": "Nd1 Mg1 Tl2",
"formula_reduced": "NdMgTl2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-41003",
"created_at": "2022-09-04T14:37:35.308222Z",
"updated_at": "2022-09-04T14:37:35.308244Z",
"structure_string": "Nd2 Mg1 Tl1\n1.0\n0.000000 3.873145 3.873145\n3.873145 0.000000 3.873145\n3.873145 3.873145 0.000000\nNd Mg Tl\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Nd\n0.499999 0.499999 0.499999 Nd\n0.250000 0.250000 0.250000 Mg\n0.749999 0.749999 0.749999 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nd",
"Mg",
"Tl"
],
"chemical_system": "Mg-Nd-Tl",
"density": 7.390317373053213,
"density_atomic": 0.03442220822498038,
"volume": 116.20404983481505,
"volume_molar": 17.494928624682775,
"formula_full": "Nd2 Mg1 Tl1",
"formula_reduced": "Nd2MgTl",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.4741391937500001,
"spacegroup": 225
},
{
"id": "jvasp-38463",
"created_at": "2022-09-04T14:38:03.369263Z",
"updated_at": "2022-09-04T14:38:03.369280Z",
"structure_string": "Nd1 Tm1 Mg2\n1.0\n-0.000000 3.793402 3.793402\n3.793402 -0.000000 3.793402\n3.793402 3.793402 0.000000\nNd Tm Mg\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750001 0.750001 0.750001 Tm\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nd",
"Tm",
"Mg"
],
"chemical_system": "Mg-Nd-Tm",
"density": 5.502809829434718,
"density_atomic": 0.0366389812147008,
"volume": 109.17334127170176,
"volume_molar": 16.436430709442636,
"formula_full": "Nd1 Tm1 Mg2",
"formula_reduced": "NdTmMg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.3015709625,
"spacegroup": 225
},
{
"id": "jvasp-102537",
"created_at": "2022-09-04T14:36:58.425414Z",
"updated_at": "2022-09-04T14:36:58.425440Z",
"structure_string": "Nd1 Y1 Mg2\n1.0\n4.671325 -0.000000 2.696991\n1.557108 4.404168 2.696991\n-0.000000 -0.000000 5.393982\nNd Y Mg\n1 1 2\ndirect\n0.500001 0.500000 0.499999 Nd\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Mg\n0.750001 0.750000 0.749999 Mg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nd",
"Y",
"Mg"
],
"chemical_system": "Mg-Nd-Y",
"density": 4.21610742989308,
"density_atomic": 0.03604512514681979,
"volume": 110.97201032614294,
"volume_molar": 16.707226665105157,
"formula_full": "Nd1 Y1 Mg2",
"formula_reduced": "NdYMg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.6784562625000001,
"spacegroup": 225
},
{
"id": "jvasp-107997",
"created_at": "2022-09-04T14:36:20.256469Z",
"updated_at": "2022-09-04T14:36:20.256485Z",
"structure_string": "Yb1 Nd1 Mg2\n1.0\n4.742913 -0.000000 2.738322\n1.580971 4.471662 2.738322\n-0.000000 -0.000000 5.476645\nYb Nd Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.499999 Nd\n0.250000 0.250000 0.250000 Mg\n0.749999 0.750000 0.749999 Mg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Nd",
"Mg"
],
"chemical_system": "Mg-Nd-Yb",
"density": 5.230862370881551,
"density_atomic": 0.034437472811126885,
"volume": 116.1525417947505,
"volume_molar": 17.487173907994265,
"formula_full": "Yb1 Nd1 Mg2",
"formula_reduced": "YbNdMg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-41175",
"created_at": "2022-09-04T14:37:40.692666Z",
"updated_at": "2022-09-04T14:37:40.692687Z",
"structure_string": "Nd1 Mg1 Zn2\n1.0\n-0.000000 3.481874 3.481874\n3.481874 -0.000000 3.481874\n3.481874 3.481874 -0.000000\nNd Mg Zn\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Nd\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Zn\n0.499998 0.499998 0.499998 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nd",
"Mg",
"Zn"
],
"chemical_system": "Mg-Nd-Zn",
"density": 5.888178570980055,
"density_atomic": 0.04737954027586601,
"volume": 84.42462667873338,
"volume_molar": 12.710424636744593,
"formula_full": "Nd1 Mg1 Zn2",
"formula_reduced": "NdMgZn2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-20405",
"created_at": "2022-09-04T14:37:37.587347Z",
"updated_at": "2022-09-04T14:37:37.587375Z",
"structure_string": "Mg12 Ni6\n1.0\n2.594372 -4.493584 -0.000000\n2.594372 4.493584 0.000000\n-0.000000 -0.000000 13.136000\nMg Ni\n12 6\ndirect\n0.500000 0.500000 0.717195 Mg\n0.835835 0.164164 0.833333 Mg\n0.164164 0.328330 0.500000 Mg\n0.671669 0.835835 0.166667 Mg\n0.835835 0.671669 0.500000 Mg\n0.164164 0.835835 0.833333 Mg\n0.328330 0.164164 0.166667 Mg\n0.500000 0.000000 0.616138 Mg\n0.500000 0.500000 0.949472 Mg\n0.000000 0.500000 0.050528 Mg\n0.500000 0.000000 0.383862 Mg\n0.000000 0.500000 0.282805 Mg\n0.500000 0.500000 0.333333 Ni\n0.000000 0.000000 0.666667 Ni\n0.000000 0.000000 0.333333 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.666667 Ni\n0.500000 0.000000 0.000000 Ni\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Mg",
"Ni"
],
"chemical_system": "Mg-Ni",
"density": 3.49056381741109,
"density_atomic": 0.05876980593572101,
"volume": 306.27972499496343,
"volume_molar": 10.246997865854222,
"formula_full": "Mg12 Ni6",
"formula_reduced": "Mg2Ni",
"formula_anonymous": "AB2",
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"spacegroup": 180
},
{
"id": "jvasp-79172",
"created_at": "2022-09-04T14:37:52.202647Z",
"updated_at": "2022-09-04T14:37:52.202666Z",
"structure_string": "Mg3 Ni1\n1.0\n5.638771 -1.509507 0.000000\n-2.063329 3.573792 0.000000\n0.000000 0.000000 4.128500\nMg Ni\n3 1\ndirect\n0.749984 0.749983 0.250000 Mg\n0.250022 0.250022 0.750000 Mg\n0.749979 0.249979 0.750000 Mg\n0.250013 0.750013 0.250000 Ni\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Mg-Ni",
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"density_atomic": 0.056868249488279586,
"volume": 70.33801877134253,
"volume_molar": 10.589636245513674,
"formula_full": "Mg3 Ni1",
"formula_reduced": "Mg3Ni",
"formula_anonymous": "AB3",
"energy_above_hull": 0.2261824857142857,
"spacegroup": 221
},
{
"id": "jvasp-11989",
"created_at": "2022-09-04T14:36:56.055000Z",
"updated_at": "2022-09-04T14:36:56.055023Z",
"structure_string": "Mg3 Ni3\n1.0\n-4.309510 2.441414 -0.016600\n-0.040429 -4.952852 0.016600\n-1.403742 2.431352 4.080805\nMg Ni\n3 3\ndirect\n0.500054 0.833389 0.000002 Mg\n0.880290 0.453126 0.380231 Mg\n0.119791 0.213623 0.619771 Mg\n0.499921 0.333308 -0.000026 Ni\n0.499969 0.833303 0.500001 Ni\n0.999972 0.833254 0.000027 Ni\n",
"nsites": 6,
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"elements": [
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],
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"density": 4.712453093819972,
"density_atomic": 0.0683845854033055,
"volume": 87.73907108764863,
"volume_molar": 8.806283937357772,
"formula_full": "Mg3 Ni3",
"formula_reduced": "MgNi",
"formula_anonymous": "AB",
"energy_above_hull": 0.3782274571428571,
"spacegroup": 166
},
{
"id": "jvasp-11949",
"created_at": "2022-09-04T14:36:40.887406Z",
"updated_at": "2022-09-04T14:36:40.887433Z",
"structure_string": "Mg1 Ni1\n1.0\n3.034236 0.000000 0.000000\n0.000000 3.034236 0.000000\n-0.000000 -0.000000 3.034236\nMg Ni\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500001 0.500001 0.500001 Ni\n",
"nsites": 2,
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"formula_full": "Mg1 Ni1",
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"spacegroup": 221
}
]
}