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{
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"results": [
{
"id": "mp-1096501",
"created_at": "2022-09-04T14:46:39.903803Z",
"structure_string": "Na1 Zn1 Pd2\n1.0\n-5.146049 5.821293 8.225450\n5.146049 -5.821293 8.225450\n5.146049 5.821293 -8.225450\nNa Zn Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Zn\n0.000000 0.267483 0.267483 Pd\n0.000000 0.732517 0.732517 Pd\n",
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"volume": 985.6280037888837,
"volume_molar": 148.38976439536177,
"formula_full": "Na1 Zn1 Pd2",
"formula_reduced": "NaZnPd2",
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{
"id": "mp-972825",
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"structure_string": "Si1 H8\n1.0\n-2.779461 2.779461 3.831761\n2.779461 -2.779461 3.831761\n2.779461 2.779461 -3.831761\nSi H\n1 8\ndirect\n0.000000 0.000000 0.000000 Si\n0.451113 0.451113 0.000000 H\n0.548887 0.548887 0.000000 H\n0.700967 0.200967 0.500000 H\n0.799033 0.299033 0.500000 H\n0.113518 0.331531 0.218012 H\n0.113518 0.895506 0.781988 H\n0.668469 0.886482 0.781988 H\n0.104494 0.886482 0.218012 H\n",
"nsites": 9,
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"elements": [
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"H"
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"density": 0.5069510794667371,
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"volume": 118.4075986038872,
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"formula_full": "Si1 H8",
"formula_reduced": "SiH8",
"formula_anonymous": "AB8",
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"band_gap": 6.98,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.447000Z",
"spacegroup": 119
},
{
"id": "mp-1093546",
"created_at": "2022-09-04T14:46:16.400298Z",
"structure_string": "Y2 Al1 Hg1\n1.0\n-5.997329 6.307839 8.779695\n5.997329 -6.307839 8.779695\n5.997329 6.307839 -8.779695\nY Al Hg\n2 1 1\ndirect\n0.000000 0.234963 0.234963 Y\n0.000000 0.765037 0.765037 Y\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Al",
"Hg"
],
"chemical_system": "Al-Hg-Y",
"density": 0.5066837674646046,
"density_atomic": 0.0030108013148952414,
"volume": 1328.549971135899,
"volume_molar": 200.01787332185805,
"formula_full": "Y2 Al1 Hg1",
"formula_reduced": "Y2AlHg",
"formula_anonymous": "ABC2",
"energy": -8.73374735,
"energy_per_atom": -2.1834368375,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -8.73374735,
"band_gap": 0.1492,
"is_gap_direct": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.095000Z",
"spacegroup": 71
},
{
"id": "mp-1097348",
"created_at": "2022-09-04T14:39:35.634521Z",
"structure_string": "Zr2 Co1 Ru1\n1.0\n-4.397500 6.673823 9.561316\n4.397500 -6.673823 9.561316\n4.397500 6.673823 -9.561316\nZr Co Ru\n2 1 1\ndirect\n0.000000 0.244807 0.244807 Zr\n0.000000 0.755193 0.755193 Zr\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Co",
"Ru"
],
"chemical_system": "Co-Ru-Zr",
"density": 0.506628466039549,
"density_atomic": 0.0035637054051657208,
"volume": 1122.427233800486,
"volume_molar": 168.9853698700989,
"formula_full": "Zr2 Co1 Ru1",
"formula_reduced": "Zr2CoRu",
"formula_anonymous": "ABC2",
"energy": -21.39950042,
"energy_per_atom": -5.349875105,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -21.39950042,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.804000Z",
"spacegroup": 71
},
{
"id": "mp-1097475",
"created_at": "2022-09-04T14:48:22.236319Z",
"structure_string": "Sr2 Ag1 Bi1\n1.0\n-6.131478 6.812344 9.654843\n6.131478 -6.812344 9.654843\n6.131478 6.812344 -9.654843\nSr Ag Bi\n2 1 1\ndirect\n0.000000 0.257580 0.257580 Sr\n0.000000 0.742420 0.742420 Sr\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Bi\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Ag",
"Bi"
],
"chemical_system": "Ag-Bi-Sr",
"density": 0.506553650687674,
"density_atomic": 0.0024796651562236914,
"volume": 1613.121025619299,
"volume_molar": 242.8610469798746,
"formula_full": "Sr2 Ag1 Bi1",
"formula_reduced": "Sr2AgBi",
"formula_anonymous": "ABC2",
"energy": -6.94437009,
"energy_per_atom": -1.7360925225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.94437009,
"band_gap": 0.2330999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.32e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:17.856000Z",
"spacegroup": 71
},
{
"id": "mp-1097426",
"created_at": "2022-09-04T14:47:57.086679Z",
"structure_string": "Ca2 Hg1 Pd1\n1.0\n-5.913170 6.169882 8.703055\n5.913170 -6.169882 8.703055\n5.913170 6.169882 -8.703055\nCa Hg Pd\n2 1 1\ndirect\n0.000000 0.217905 0.217905 Ca\n0.000000 0.782095 0.782095 Ca\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Hg",
"Pd"
],
"chemical_system": "Ca-Hg-Pd",
"density": 0.5061944353372881,
"density_atomic": 0.0031494233921194733,
"volume": 1270.0737569959156,
"volume_molar": 191.21407350528594,
"formula_full": "Ca2 Hg1 Pd1",
"formula_reduced": "Ca2HgPd",
"formula_anonymous": "ABC2",
"energy": -6.09364372,
"energy_per_atom": -1.52341093,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.09364372,
"band_gap": 0.1795,
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"is_magnetic": false,
"total_magnetization": 0.0001713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.081000Z",
"spacegroup": 71
},
{
"id": "mp-1096204",
"created_at": "2022-09-04T14:41:51.209315Z",
"structure_string": "Na1 Sr1 Pb2\n1.0\n-6.362609 6.946207 9.744699\n6.362609 -6.946207 9.744699\n6.362609 6.946207 -9.744699\nNa Sr Pb\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Sr\n0.000000 0.247288 0.247288 Pb\n0.000000 0.752712 0.752712 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Sr",
"Pb"
],
"chemical_system": "Na-Pb-Sr",
"density": 0.5060636053145533,
"density_atomic": 0.002321927281429428,
"volume": 1722.7068358219703,
"volume_molar": 259.3595763383529,
"formula_full": "Na1 Sr1 Pb2",
"formula_reduced": "NaSrPb2",
"formula_anonymous": "ABC2",
"energy": -6.12316045,
"energy_per_atom": -1.5307901125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.12316045,
"band_gap": 0.1356000000000001,
"is_gap_direct": true,
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"total_magnetization": 5.0003379,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.114000Z",
"spacegroup": 71
},
{
"id": "mp-1096578",
"created_at": "2022-09-04T14:46:12.838234Z",
"structure_string": "Y2 Tl1 Zn1\n1.0\n-5.978523 6.647891 9.246771\n5.978523 -6.647891 9.246771\n5.978523 6.647891 -9.246771\nY Tl Zn\n2 1 1\ndirect\n0.000000 0.255420 0.255420 Y\n0.000000 0.744580 0.744580 Y\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 4,
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"elements": [
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"Tl",
"Zn"
],
"chemical_system": "Tl-Y-Zn",
"density": 0.5056094335962541,
"density_atomic": 0.0027210223141462104,
"volume": 1470.035721208373,
"volume_molar": 221.31905088362348,
"formula_full": "Y2 Tl1 Zn1",
"formula_reduced": "Y2TlZn",
"formula_anonymous": "ABC2",
"energy": -8.46470775,
"energy_per_atom": -2.1161769375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.46470775,
"band_gap": 0.1242,
"is_gap_direct": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.501000Z",
"spacegroup": 71
},
{
"id": "mp-1097220",
"created_at": "2022-09-04T14:46:11.526369Z",
"structure_string": "Sc2 Zn1 Hg1\n1.0\n-5.723503 6.047359 8.444649\n5.723503 -6.047359 8.444649\n5.723503 6.047359 -8.444649\nSc Zn Hg\n2 1 1\ndirect\n0.000000 0.247925 0.247925 Sc\n0.000000 0.752075 0.752075 Sc\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Zn",
"Hg"
],
"chemical_system": "Hg-Sc-Zn",
"density": 0.5054998525850921,
"density_atomic": 0.0034212966419685862,
"volume": 1169.1473784916916,
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"formula_full": "Sc2 Zn1 Hg1",
"formula_reduced": "Sc2ZnHg",
"formula_anonymous": "ABC2",
"energy": -6.69662813,
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -6.69662813,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.727000Z",
"spacegroup": 71
},
{
"id": "mp-1096110",
"created_at": "2022-09-04T14:46:22.944671Z",
"structure_string": "Ba2 Zn1 Pd1\n1.0\n-6.024525 6.559923 9.278644\n6.024525 -6.559923 9.278644\n6.024525 6.559923 -9.278644\nBa Zn Pd\n2 1 1\ndirect\n0.000000 0.266552 0.266552 Ba\n0.000000 0.733448 0.733448 Ba\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ba-Pd-Zn",
"density": 0.5054613686612356,
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"volume": 1466.7836357829788,
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"formula_full": "Ba2 Zn1 Pd1",
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"formula_anonymous": "ABC2",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:30.327000Z",
"spacegroup": 71
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{
"id": "mp-1096666",
"created_at": "2022-09-04T14:43:06.583027Z",
"structure_string": "Ba2 As1 Br1\n1.0\n-6.155110 6.372880 8.993054\n6.155110 -6.372880 8.993054\n6.155110 6.372880 -8.993054\nBa As Br\n2 1 1\ndirect\n0.000000 0.233951 0.233951 Ba\n0.000000 0.766049 0.766049 Ba\n0.000000 0.000000 0.000000 As\n0.000000 0.500000 0.500000 Br\n",
"nsites": 4,
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"elements": [
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"density": 0.5054205374746491,
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"volume": 1411.0381380050517,
"volume_molar": 212.43675711986816,
"formula_full": "Ba2 As1 Br1",
"formula_reduced": "Ba2AsBr",
"formula_anonymous": "ABC2",
"energy": -12.04504967,
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"energy_above_hull": null,
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"energy_uncorrected": -11.51104967,
"band_gap": 0.7240000000000002,
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"updated_at": "2021-11-28T01:36:02.368000Z",
"spacegroup": 71
},
{
"id": "mp-1097427",
"created_at": "2022-09-04T14:45:15.234856Z",
"structure_string": "Al1 Fe1 Tc2\n1.0\n-4.711575 5.778193 8.412315\n4.711575 -5.778193 8.412315\n4.711575 5.778193 -8.412315\nAl Fe Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Fe\n0.000000 0.256271 0.256271 Tc\n0.000000 0.743729 0.743729 Tc\n",
"nsites": 4,
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"elements": [
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"Tc"
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"chemical_system": "Al-Fe-Tc",
"density": 0.5054166379259585,
"density_atomic": 0.004366428177705622,
"volume": 916.0805668173924,
"volume_molar": 137.9191530218731,
"formula_full": "Al1 Fe1 Tc2",
"formula_reduced": "AlFeTc2",
"formula_anonymous": "ABC2",
"energy": -18.76036694,
"energy_per_atom": -4.690091735,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -18.76036694,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 10.1976014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.835000Z",
"spacegroup": 71
}
]
}