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{
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{
"id": "mp-1225233",
"created_at": "2022-09-04T14:43:20.389289Z",
"structure_string": "Eu2 Zn2 Sn2\n1.0\n2.406159 5.618039 0.000000\n-2.406159 5.618039 0.000000\n0.000000 5.211090 5.652292\nEu Zn Sn\n2 2 2\ndirect\n0.537561 0.537561 0.714056 Eu\n0.462439 0.462439 0.285944 Eu\n0.847119 0.847119 0.100810 Zn\n0.152881 0.152881 0.899190 Zn\n0.171398 0.171398 0.274220 Sn\n0.828602 0.828602 0.725780 Sn\n",
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"chemical_system": "Eu-Sn-Zn",
"density": 7.304020459551287,
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"volume": 152.81418068601977,
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"formula_full": "Eu2 Zn2 Sn2",
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{
"id": "mp-1094421",
"created_at": "2022-09-04T14:43:17.005884Z",
"structure_string": "Mg4 Zn2\n1.0\n5.470581 -2.575814 0.000000\n5.470581 2.575814 0.000000\n4.257764 0.000000 4.293428\nMg Zn\n4 2\ndirect\n0.000000 0.670250 0.329750 Mg\n0.329750 0.000000 0.670250 Mg\n0.500000 0.500000 0.500000 Mg\n0.670250 0.329750 0.000000 Mg\n0.165059 0.165059 0.165059 Zn\n0.834941 0.834941 0.834941 Zn\n",
"nsites": 6,
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"volume": 120.99909777889482,
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"formula_full": "Mg4 Zn2",
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"energy": -8.91187632,
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"updated_at": "2021-11-28T01:36:04.755000Z",
"spacegroup": 155
},
{
"id": "mp-1219525",
"created_at": "2022-09-04T14:43:17.706028Z",
"structure_string": "Re2 B2 Mo2\n1.0\n2.794114 -2.794114 -2.347763\n-2.746487 -2.746487 2.347763\n-2.746487 -2.746487 -2.347763\nRe B Mo\n2 2 2\ndirect\n0.162178 0.831089 0.668911 Re\n0.837822 0.168911 0.331089 Re\n0.000000 0.250000 0.750000 B\n0.000000 0.750000 0.250000 B\n0.500000 0.332424 0.832424 Mo\n0.500000 0.667576 0.167576 Mo\n",
"nsites": 6,
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"elements": [
"Re",
"B",
"Mo"
],
"chemical_system": "B-Mo-Re",
"density": 13.500459203280675,
"density_atomic": 0.08325596058980109,
"volume": 72.06691217655597,
"volume_molar": 7.2332848210963,
"formula_full": "Re2 B2 Mo2",
"formula_reduced": "ReBMo",
"formula_anonymous": "ABC",
"energy": -61.63994493,
"energy_per_atom": -10.273324155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:05.728000Z",
"spacegroup": 69
},
{
"id": "mp-30620",
"created_at": "2022-09-04T14:43:21.546833Z",
"structure_string": "Dy1 Rh5\n1.0\n2.621272 -4.540176 0.000000\n2.621272 4.540176 0.000000\n0.000000 0.000000 4.334587\nDy Rh\n1 5\ndirect\n0.000000 0.000000 0.000000 Dy\n0.000000 0.500000 0.500000 Rh\n0.333333 0.666667 0.000000 Rh\n0.666667 0.333333 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 6,
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"elements": [
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"Rh"
],
"chemical_system": "Dy-Rh",
"density": 10.896647704348991,
"density_atomic": 0.058155226761451566,
"volume": 103.1721538050493,
"volume_molar": 10.355287212106274,
"formula_full": "Dy1 Rh5",
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"formula_anonymous": "AB5",
"energy": -43.20759168,
"energy_per_atom": -7.20126528,
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"is_stable": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0002733,
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"updated_at": "2021-11-28T01:36:17.587000Z",
"spacegroup": 191
},
{
"id": "mp-1094561",
"created_at": "2022-09-04T14:43:20.427808Z",
"structure_string": "Mg2 Sb4\n1.0\n1.664591 5.985475 0.000000\n-1.664591 5.985475 0.000000\n0.000000 2.550363 7.908356\nMg Sb\n2 4\ndirect\n0.807894 0.807894 0.646245 Mg\n0.192106 0.192106 0.353755 Mg\n0.157391 0.157391 0.946982 Sb\n0.551242 0.551242 0.656333 Sb\n0.448758 0.448758 0.343667 Sb\n0.842609 0.842609 0.053018 Sb\n",
"nsites": 6,
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"elements": [
"Mg",
"Sb"
],
"chemical_system": "Mg-Sb",
"density": 5.644270727591392,
"density_atomic": 0.03807403284329253,
"volume": 157.5877192913914,
"volume_molar": 15.816923793668776,
"formula_full": "Mg2 Sb4",
"formula_reduced": "MgSb2",
"formula_anonymous": "AB2",
"energy": -20.57449265,
"energy_per_atom": -3.429082108333333,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -19.80649265,
"band_gap": 0.0,
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"total_magnetization": 3.82e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.332000Z",
"spacegroup": 12
},
{
"id": "mp-864918",
"created_at": "2022-09-04T14:43:20.465829Z",
"structure_string": "Np2 N4\n1.0\n4.907319 0.000000 0.000000\n0.000000 4.907319 0.000000\n0.000000 0.000000 3.479876\nNp N\n2 4\ndirect\n0.500000 0.500000 0.000000 Np\n0.000000 0.000000 0.500000 Np\n0.818021 0.818021 0.000000 N\n0.181979 0.181979 0.000000 N\n0.681979 0.318021 0.500000 N\n0.318021 0.681979 0.500000 N\n",
"nsites": 6,
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"elements": [
"Np",
"N"
],
"chemical_system": "N-Np",
"density": 10.502545649358574,
"density_atomic": 0.07159767195993112,
"volume": 83.80160745111708,
"volume_molar": 8.411084599748198,
"formula_full": "Np2 N4",
"formula_reduced": "NpN2",
"formula_anonymous": "AB2",
"energy": -65.66004186,
"energy_per_atom": -10.943340310000002,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.9972056,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.414000Z",
"spacegroup": 136
},
{
"id": "mp-2851",
"created_at": "2022-09-04T14:43:20.492900Z",
"structure_string": "V2 Sb4\n1.0\n-3.303106 3.303106 2.803504\n3.303106 -3.303106 2.803504\n3.303106 3.303106 -2.803504\nV Sb\n2 4\ndirect\n0.750000 0.750000 0.000000 V\n0.250000 0.250000 0.000000 V\n0.343091 0.156909 0.500000 Sb\n0.843091 0.343091 0.186183 Sb\n0.656909 0.843091 0.500000 Sb\n0.156909 0.656909 0.813817 Sb\n",
"nsites": 6,
"nelements": 2,
"elements": [
"V",
"Sb"
],
"chemical_system": "Sb-V",
"density": 7.992845533792407,
"density_atomic": 0.04903938976138067,
"volume": 122.35062526665247,
"volume_molar": 12.280211457163228,
"formula_full": "V2 Sb4",
"formula_reduced": "VSb2",
"formula_anonymous": "AB2",
"energy": -35.8309714,
"energy_per_atom": -5.971828566666667,
"energy_above_hull": null,
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"energy_uncorrected": -35.0629714,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:13.571000Z",
"spacegroup": 140
},
{
"id": "mp-1207150",
"created_at": "2022-09-04T14:43:16.972407Z",
"structure_string": "Sm1 Zn2 As1 O2\n1.0\n3.575955 0.000000 0.000000\n0.000000 3.575955 0.000000\n0.000000 0.000000 12.353284\nSm Zn As O\n1 2 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.500000 0.500000 0.184631 Zn\n0.500000 0.500000 0.815369 Zn\n0.500000 0.500000 0.000000 As\n0.500000 0.500000 0.673605 O\n0.500000 0.500000 0.326395 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Sm",
"Zn",
"As",
"O"
],
"chemical_system": "As-O-Sm-Zn",
"density": 4.079664354382648,
"density_atomic": 0.03798260390272741,
"volume": 157.96705290047686,
"volume_molar": 15.854997133483966,
"formula_full": "Sm1 Zn2 As1 O2",
"formula_reduced": "SmZn2AsO2",
"formula_anonymous": "ABC2D2",
"energy": -26.4185288,
"energy_per_atom": -4.403088133333333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:00.932000Z",
"spacegroup": 123
},
{
"id": "mp-1094559",
"created_at": "2022-09-04T14:43:35.509085Z",
"structure_string": "Li2 Mg4\n1.0\n1.599830 -2.770988 0.000000\n1.599830 2.770988 0.000000\n0.000000 0.000000 14.937826\nLi Mg\n2 4\ndirect\n0.333333 0.666667 0.582867 Li\n0.666667 0.333333 0.417133 Li\n0.333333 0.666667 0.915663 Mg\n0.666667 0.333333 0.748426 Mg\n0.333333 0.666667 0.251574 Mg\n0.666667 0.333333 0.084337 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Li",
"Mg"
],
"chemical_system": "Li-Mg",
"density": 1.392980705505235,
"density_atomic": 0.04530283462448343,
"volume": 132.44204363224028,
"volume_molar": 13.293077154923544,
"formula_full": "Li2 Mg4",
"formula_reduced": "LiMg2",
"formula_anonymous": "AB2",
"energy": -10.2513688,
"energy_per_atom": -1.7085614666666666,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:19.343000Z",
"spacegroup": 164
},
{
"id": "mp-1185916",
"created_at": "2022-09-04T14:43:17.559158Z",
"structure_string": "Mg2 In4\n1.0\n1.616963 -8.437802 0.000000\n1.616963 8.437802 0.000000\n0.000000 0.000000 5.591347\nMg In\n2 4\ndirect\n0.610121 0.389879 0.250000 Mg\n0.389879 0.610121 0.750000 Mg\n0.275891 0.724109 0.250000 In\n0.945862 0.054138 0.250000 In\n0.724109 0.275891 0.750000 In\n0.054138 0.945862 0.750000 In\n",
"nsites": 6,
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"elements": [
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"In"
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"density": 5.527593087401641,
"density_atomic": 0.03932560356284247,
"volume": 152.57235633807824,
"volume_molar": 15.313536765879757,
"formula_full": "Mg2 In4",
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"formula_anonymous": "AB2",
"energy": -14.1684718,
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"updated_at": "2021-11-28T01:36:08.471000Z",
"spacegroup": 63
},
{
"id": "mp-1223790",
"created_at": "2022-09-04T14:43:14.713645Z",
"structure_string": "K3 Br1 Cl2\n1.0\n2.293837 -3.973043 0.000000\n2.293837 3.973043 0.000000\n0.000000 0.000000 11.251894\nK Br Cl\n3 1 2\ndirect\n0.000000 0.000000 0.500000 K\n0.333333 0.666667 0.176951 K\n0.666667 0.333333 0.823049 K\n0.000000 0.000000 0.000000 Br\n0.333333 0.666667 0.661889 Cl\n0.666667 0.333333 0.338111 Cl\n",
"nsites": 6,
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"elements": [
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"Br",
"Cl"
],
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"density": 2.170762956734247,
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"volume": 205.08856529717784,
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"formula_full": "K3 Br1 Cl2",
"formula_reduced": "K3BrCl2",
"formula_anonymous": "AB2C3",
"energy": -21.73727247,
"energy_per_atom": -3.622878745,
"energy_above_hull": null,
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"band_gap": 4.4948,
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"updated_at": "2021-11-28T01:36:01.193000Z",
"spacegroup": 164
},
{
"id": "mp-1072182",
"created_at": "2022-09-04T14:43:14.668752Z",
"structure_string": "Ho1 B2 Ir3\n1.0\n2.734214 -4.735797 0.000000\n2.734214 4.735797 0.000000\n0.000000 0.000000 3.146189\nHo B Ir\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Ho\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n0.500000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.000000 Ir\n",
"nsites": 6,
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"elements": [
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"B",
"Ir"
],
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"density": 15.554246012221014,
"density_atomic": 0.0736395058661175,
"volume": 81.47800463121628,
"volume_molar": 8.177866878885272,
"formula_full": "Ho1 B2 Ir3",
"formula_reduced": "HoB2Ir3",
"formula_anonymous": "AB2C3",
"energy": -48.629211530000006,
"energy_per_atom": -8.104868588333334,
"energy_above_hull": null,
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"energy_uncorrected": -48.629211530000006,
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"total_magnetization": 8.02e-05,
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"updated_at": "2021-11-28T01:36:11.036000Z",
"spacegroup": 191
}
]
}