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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=112",
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"results": [
{
"id": "mp-1097273",
"created_at": "2022-09-04T14:39:27.578603Z",
"structure_string": "Mg2 Zn1 Ir1\n1.0\n-5.268767 5.592930 7.919557\n5.268767 -5.592930 7.919557\n5.268767 5.592930 -7.919557\nMg Zn Ir\n2 1 1\ndirect\n0.000000 0.261691 0.261691 Mg\n0.000000 0.738309 0.738309 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Ir\n",
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"density": 0.5447485508383524,
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"volume": 933.4891131270102,
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"formula_full": "Mg2 Zn1 Ir1",
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{
"id": "mp-1094427",
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"nsites": 4,
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"volume": 81.80860806051017,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.994000Z",
"spacegroup": 44
},
{
"id": "mp-370",
"created_at": "2022-09-04T14:44:25.485316Z",
"structure_string": "Cd1 S1\n1.0\n0.000000 2.753244 2.753244\n2.753244 0.000000 2.753244\n2.753244 2.753244 0.000000\nCd S\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 S\n",
"nsites": 2,
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"elements": [
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"density": 5.74752285033426,
"density_atomic": 0.047914382510577024,
"volume": 41.7411202066207,
"volume_molar": 12.568545068217508,
"formula_full": "Cd1 S1",
"formula_reduced": "CdS",
"formula_anonymous": "AB",
"energy": -6.5602059100000005,
"energy_per_atom": -3.2801029550000003,
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"total_magnetization": 0.0007917,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.532000Z",
"spacegroup": 225
},
{
"id": "mp-1222288",
"created_at": "2022-09-04T14:45:25.035032Z",
"structure_string": "Li1 Zn3\n1.0\n1.399078 -2.423275 0.000000\n1.399078 2.423275 0.000000\n0.000000 0.000000 8.826940\nLi Zn\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Zn\n0.666667 0.333333 0.249384 Zn\n0.666667 0.333333 0.750616 Zn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
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],
"chemical_system": "Li-Zn",
"density": 5.6366309797181255,
"density_atomic": 0.06683057407420415,
"volume": 59.85284512981544,
"volume_molar": 9.011056456455727,
"formula_full": "Li1 Zn3",
"formula_reduced": "LiZn3",
"formula_anonymous": "AB3",
"energy": -6.05760938,
"energy_per_atom": -1.514402345,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -6.05760938,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.555000Z",
"spacegroup": 187
},
{
"id": "mp-1184766",
"created_at": "2022-09-04T14:42:42.918303Z",
"structure_string": "Hg20\n1.0\n8.609921 0.000000 0.000000\n0.000000 8.609921 0.000000\n0.000000 0.000000 8.609921\nHg\n20\ndirect\n0.375000 0.204859 0.545141 Hg\n0.560878 0.560878 0.560878 Hg\n0.704859 0.954859 0.625000 Hg\n0.310878 0.810878 0.689122 Hg\n0.954859 0.625000 0.704859 Hg\n0.045141 0.125000 0.795141 Hg\n0.689122 0.310878 0.810878 Hg\n0.295141 0.454859 0.875000 Hg\n0.439122 0.060878 0.939122 Hg\n0.625000 0.704859 0.954859 Hg\n0.125000 0.795141 0.045141 Hg\n0.939122 0.439122 0.060878 Hg\n0.795141 0.045141 0.125000 Hg\n0.189122 0.189122 0.189122 Hg\n0.545141 0.375000 0.204859 Hg\n0.454859 0.875000 0.295141 Hg\n0.810878 0.689122 0.310878 Hg\n0.204859 0.545141 0.375000 Hg\n0.060878 0.939122 0.439122 Hg\n0.875000 0.295141 0.454859 Hg\n",
"nsites": 20,
"nelements": 1,
"elements": [
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],
"chemical_system": "Hg",
"density": 10.437365009775842,
"density_atomic": 0.03133520179175948,
"volume": 638.2598118535045,
"volume_molar": 19.218452142164605,
"formula_full": "Hg20",
"formula_reduced": "Hg",
"formula_anonymous": "A",
"energy": -6.05923205,
"energy_per_atom": -0.30296160250000004,
"energy_above_hull": null,
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"energy_uncorrected": -6.05923205,
"band_gap": 0.7609000000000001,
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"updated_at": "2021-11-28T01:35:55.851000Z",
"spacegroup": 213
},
{
"id": "mp-1179681",
"created_at": "2022-09-04T14:45:35.820247Z",
"structure_string": "Rb1 S1\n1.0\n5.075838 1.079849 3.402189\n-1.615877 1.768738 1.870539\n-3.184951 -2.992447 0.060155\nRb S\n1 1\ndirect\n0.747820 0.004288 0.495086 Rb\n0.247836 0.507424 0.496016 S\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Rb",
"S"
],
"chemical_system": "Rb-S",
"density": 3.351071088942225,
"density_atomic": 0.03434040846699909,
"volume": 58.24042547199132,
"volume_molar": 17.53660200573106,
"formula_full": "Rb1 S1",
"formula_reduced": "RbS",
"formula_anonymous": "AB",
"energy": -6.56607056,
"energy_per_atom": -3.28303528,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.06307056,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0202391,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.475000Z",
"spacegroup": 123
},
{
"id": "mp-1096652",
"created_at": "2022-09-04T14:41:31.743730Z",
"structure_string": "Ca1 Tl1 Ag2\n1.0\n-5.848400 6.306502 8.917205\n5.848400 -6.306502 8.917205\n5.848400 6.306502 -8.917205\nCa Tl Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Tl\n0.000000 0.249996 0.249996 Ag\n0.000000 0.750004 0.750004 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Tl",
"Ag"
],
"chemical_system": "Ag-Ca-Tl",
"density": 0.5808703285431025,
"density_atomic": 0.0030405044466783483,
"volume": 1315.5711725302258,
"volume_molar": 198.06386951938163,
"formula_full": "Ca1 Tl1 Ag2",
"formula_reduced": "CaTlAg2",
"formula_anonymous": "ABC2",
"energy": -6.06431635,
"energy_per_atom": -1.5160790875,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.06431635,
"band_gap": 0.0,
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"total_magnetization": 8.9e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.615000Z",
"spacegroup": 71
},
{
"id": "mp-126",
"created_at": "2022-09-04T14:44:21.944044Z",
"structure_string": "Pt1\n1.0\n0.000000 1.988385 1.988385\n1.988385 0.000000 1.988385\n1.988385 1.988385 0.000000\nPt\n1\ndirect\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Pt"
],
"chemical_system": "Pt",
"density": 20.603420149296728,
"density_atomic": 0.06360167738992607,
"volume": 15.722855764781936,
"volume_molar": 9.468525056469428,
"formula_full": "Pt1",
"formula_reduced": "Pt",
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"energy": -6.07090771,
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -6.07090771,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.792000Z",
"spacegroup": 225
},
{
"id": "mp-978268",
"created_at": "2022-09-04T14:42:06.652024Z",
"structure_string": "Mg2 Zn2\n1.0\n3.148879 0.000000 0.000000\n0.000000 4.656355 0.000000\n0.000000 0.000000 4.952332\nMg Zn\n2 2\ndirect\n0.500000 0.750000 0.195692 Mg\n0.500000 0.250000 0.804308 Mg\n0.000000 0.750000 0.679043 Zn\n0.000000 0.250000 0.320957 Zn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 4.103245538652447,
"density_atomic": 0.055086881011093956,
"volume": 72.61256993646889,
"volume_molar": 10.932077927568999,
"formula_full": "Mg2 Zn2",
"formula_reduced": "MgZn",
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"energy": -6.07291868,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:36.595000Z",
"spacegroup": 51
},
{
"id": "mp-1184878",
"created_at": "2022-09-04T14:48:00.100738Z",
"structure_string": "K3 Cu1\n1.0\n5.813225 0.000000 0.000000\n0.000000 5.813225 0.000000\n0.000000 0.000000 5.813225\nK Cu\n3 1\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cu-K",
"density": 1.5286017746694314,
"density_atomic": 0.020361444908151477,
"volume": 196.44971258393576,
"volume_molar": 29.576195536050115,
"formula_full": "K3 Cu1",
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"energy": -6.0746965,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:30.774000Z",
"spacegroup": 221
},
{
"id": "mp-1097125",
"created_at": "2022-09-04T14:48:27.451060Z",
"structure_string": "In2 Sn1 Hg1\n1.0\n-5.796529 6.153839 8.533711\n5.796529 -6.153839 8.533711\n5.796529 6.153839 -8.533711\nIn Sn Hg\n2 1 1\ndirect\n0.000000 0.239687 0.239687 In\n0.000000 0.760313 0.760313 In\n0.000000 0.000000 0.000000 Sn\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Hg-In-Sn",
"density": 0.7486153805827451,
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"volume": 1217.620819323235,
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"formula_full": "In2 Sn1 Hg1",
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"formula_anonymous": "ABC2",
"energy": -6.07700574,
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"updated_at": "2021-11-28T01:39:25.423000Z",
"spacegroup": 71
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{
"id": "mp-30083",
"created_at": "2022-09-04T14:39:07.505553Z",
"structure_string": "Tl1 Bi1\n1.0\n3.991709 0.000000 0.000000\n0.000000 3.991709 0.000000\n0.000000 0.000000 3.991709\nTl Bi\n1 1\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Bi\n",
"nsites": 2,
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"elements": [
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"density": 10.792071493296165,
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"volume": 63.60285631824302,
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"formula_full": "Tl1 Bi1",
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"formula_anonymous": "AB",
"energy": -6.07762352,
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"updated_at": "2021-11-28T01:34:24.977000Z",
"spacegroup": 221
}
]
}