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{
"id": "mp-1096562",
"created_at": "2022-09-04T14:41:59.349222Z",
"structure_string": "Ca2 Zn1 Ga1\n1.0\n-6.061325 6.065944 8.586862\n6.061325 -6.065944 8.586862\n6.061325 6.065944 -8.586862\nCa Zn Ga\n2 1 1\ndirect\n0.000000 0.263078 0.263078 Ca\n0.000000 0.736922 0.736922 Ca\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Ga\n",
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"formula_full": "Ca2 Zn1 Ga1",
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{
"id": "mp-1096651",
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"structure_string": "Mg2 Cd1 Ag1\n1.0\n-5.643985 5.981177 8.451988\n5.643985 -5.981177 8.451988\n5.643985 5.981177 -8.451988\nMg Cd Ag\n2 1 1\ndirect\n0.000000 0.236818 0.236818 Mg\n0.000000 0.763182 0.763182 Mg\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ag\n",
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"updated_at": "2021-11-28T01:37:15.483000Z",
"spacegroup": 71
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{
"id": "mp-972892",
"created_at": "2022-09-04T14:48:18.444757Z",
"structure_string": "Mg1 Hg5\n1.0\n1.790345 -8.479789 0.000000\n1.790345 8.479789 0.000000\n0.000000 0.000000 5.076391\nMg Hg\n1 5\ndirect\n0.779523 0.220477 0.500000 Mg\n0.325575 0.674425 0.000000 Hg\n0.666238 0.333762 0.000000 Hg\n0.001216 0.998784 0.000000 Hg\n0.439790 0.560210 0.500000 Hg\n0.120989 0.879011 0.500000 Hg\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Hg-Mg",
"density": 11.066760885315237,
"density_atomic": 0.038926415640709575,
"volume": 154.13697617011388,
"volume_molar": 15.470576113619858,
"formula_full": "Mg1 Hg5",
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"formula_anonymous": "AB5",
"energy": -3.27679059,
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"band_gap": 0.0,
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"total_magnetization": 3.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:51.836000Z",
"spacegroup": 38
},
{
"id": "mp-1185887",
"created_at": "2022-09-04T14:46:13.005342Z",
"structure_string": "Mg1 Hg5\n1.0\n3.037677 -5.261411 0.000000\n3.037677 5.261411 0.000000\n0.000000 0.000000 4.856729\nMg Hg\n1 5\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.689762 0.500000 Hg\n0.689762 0.000000 0.500000 Hg\n0.310238 0.310238 0.500000 Hg\n0.666667 0.333333 0.000000 Hg\n0.333333 0.666667 0.000000 Hg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Hg"
],
"chemical_system": "Hg-Mg",
"density": 10.987772864360347,
"density_atomic": 0.0386485818132518,
"volume": 155.24502371113456,
"volume_molar": 15.581789751299832,
"formula_full": "Mg1 Hg5",
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"formula_anonymous": "AB5",
"energy": -3.27526193,
"energy_per_atom": -0.5458769883333333,
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"energy_uncorrected": -3.27526193,
"band_gap": 0.0,
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"total_magnetization": 0.0031264,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.422000Z",
"spacegroup": 189
},
{
"id": "mp-81",
"created_at": "2022-09-04T14:39:13.991322Z",
"structure_string": "Au1\n1.0\n0.000000 2.085644 2.085644\n2.085644 0.000000 2.085644\n2.085644 2.085644 0.000000\nAu\n1\ndirect\n0.000000 0.000000 0.000000 Au\n",
"nsites": 1,
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"elements": [
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"chemical_system": "Au",
"density": 18.02565607297311,
"density_atomic": 0.05511241768155413,
"volume": 18.144731116281537,
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"formula_full": "Au1",
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"energy": -3.27388154,
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"energy_above_hull": null,
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"energy_uncorrected": -3.27388154,
"band_gap": 0.0,
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"total_magnetization": 5.36e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.101000Z",
"spacegroup": 225
},
{
"id": "mp-1096465",
"created_at": "2022-09-04T14:47:15.663126Z",
"structure_string": "Sr2 Cd1 Ag1\n1.0\n-6.700585 6.815479 9.457945\n6.700585 -6.815479 9.457945\n6.700585 6.815479 -9.457945\nSr Cd Ag\n2 1 1\ndirect\n0.766492 0.000000 0.766492 Sr\n0.233508 0.000000 0.233508 Sr\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
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"elements": [
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"Cd",
"Ag"
],
"chemical_system": "Ag-Cd-Sr",
"density": 0.38014631753407924,
"density_atomic": 0.00231522983903387,
"volume": 1727.690241617296,
"volume_molar": 260.10984561744414,
"formula_full": "Sr2 Cd1 Ag1",
"formula_reduced": "Sr2CdAg",
"formula_anonymous": "ABC2",
"energy": -3.27183168,
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -3.27183168,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.253000Z",
"spacegroup": 71
},
{
"id": "mp-1096058",
"created_at": "2022-09-04T14:39:26.342511Z",
"structure_string": "Ba2 Zn1 Ga1\n1.0\n-6.584391 6.773162 9.287944\n6.584391 -6.773162 9.287944\n6.584391 6.773162 -9.287944\nBa Zn Ga\n2 1 1\ndirect\n0.263926 0.000000 0.263926 Ba\n0.736074 0.000000 0.736074 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Ga\n",
"nsites": 4,
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"elements": [
"Ba",
"Zn",
"Ga"
],
"chemical_system": "Ba-Ga-Zn",
"density": 0.41069513575582467,
"density_atomic": 0.002414200502529215,
"volume": 1656.8632124007252,
"volume_molar": 249.4465871285736,
"formula_full": "Ba2 Zn1 Ga1",
"formula_reduced": "Ba2ZnGa",
"formula_anonymous": "ABC2",
"energy": -3.27036875,
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"energy_above_hull": null,
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"energy_uncorrected": -3.27036875,
"band_gap": 0.0288999999999999,
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"updated_at": "2021-11-28T01:34:32.758000Z",
"spacegroup": 71
},
{
"id": "mp-1097365",
"created_at": "2022-09-04T14:41:20.218240Z",
"structure_string": "Ba2 Zn1 Ag1\n1.0\n-6.564502 6.818154 9.432126\n6.564502 -6.818154 9.432126\n6.564502 6.818154 -9.432126\nBa Zn Ag\n2 1 1\ndirect\n0.742007 0.000000 0.742007 Ba\n0.257993 0.000000 0.257993 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Ag\n",
"nsites": 4,
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"elements": [
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"Zn",
"Ag"
],
"chemical_system": "Ag-Ba-Zn",
"density": 0.440475984388458,
"density_atomic": 0.0023687641140456763,
"volume": 1688.6442918827793,
"volume_molar": 254.2313404822156,
"formula_full": "Ba2 Zn1 Ag1",
"formula_reduced": "Ba2ZnAg",
"formula_anonymous": "ABC2",
"energy": -3.26761951,
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"updated_at": "2021-11-28T01:35:16.983000Z",
"spacegroup": 71
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{
"id": "mp-1184764",
"created_at": "2022-09-04T14:44:05.048252Z",
"structure_string": "K3\n1.0\n11.247526 -2.394394 0.000000\n11.247526 2.394394 0.000000\n10.737803 0.000000 4.115769\nK\n3\ndirect\n0.000000 0.000000 0.000000 K\n0.777748 0.777748 0.777748 K\n0.222252 0.222252 0.222252 K\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "K",
"density": 0.8786069171503603,
"density_atomic": 0.013532799455775868,
"volume": 221.68362206236526,
"volume_molar": 44.50033254154017,
"formula_full": "K3",
"formula_reduced": "K",
"formula_anonymous": "A",
"energy": -3.26356712,
"energy_per_atom": -1.0878557066666665,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:29.208000Z",
"spacegroup": 166
},
{
"id": "mp-1093696",
"created_at": "2022-09-04T14:43:24.159198Z",
"structure_string": "Ca2 Mg1 Al1\n1.0\n-6.396529 6.445862 9.091876\n6.396529 -6.445862 9.091876\n6.396529 6.445862 -9.091876\nCa Mg Al\n2 1 1\ndirect\n0.000000 0.270558 0.270558 Ca\n0.000000 0.729442 0.729442 Ca\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Al\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.14556137983054152,
"density_atomic": 0.0026676025225893718,
"volume": 1499.4737657232777,
"volume_molar": 225.75105207782104,
"formula_full": "Ca2 Mg1 Al1",
"formula_reduced": "Ca2MgAl",
"formula_anonymous": "ABC2",
"energy": -3.26167003,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:18.429000Z",
"spacegroup": 71
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{
"id": "mp-30496",
"created_at": "2022-09-04T14:41:26.562600Z",
"structure_string": "Sr1 Cd1\n1.0\n4.081591 0.000000 0.000000\n0.000000 4.081591 0.000000\n0.000000 0.000000 4.081591\nSr Cd\n1 1\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 2,
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"elements": [
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"density": 4.884925589578841,
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"volume": 67.99679625410673,
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"formula_full": "Sr1 Cd1",
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"updated_at": "2021-11-28T01:35:28.193000Z",
"spacegroup": 221
},
{
"id": "mp-972352",
"created_at": "2022-09-04T14:40:15.030046Z",
"structure_string": "Yb1 Mg1\n1.0\n3.947563 0.000000 0.000000\n0.000000 3.947563 0.000000\n0.000000 0.000000 3.947563\nYb Mg\n1 1\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 2,
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"elements": [
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"formula_full": "Yb1 Mg1",
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"updated_at": "2021-11-28T01:34:49.267000Z",
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}
]
}