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{
"id": "mp-4488",
"created_at": "2022-09-04T14:46:10.418356Z",
"structure_string": "Sr1 Fe2 As2\n1.0\n-1.986490 1.986490 5.811863\n1.986490 -1.986490 5.811863\n1.986490 1.986490 -5.811863\nSr Fe As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.647258 0.647258 0.000000 As\n0.352742 0.352742 0.000000 As\n",
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"density": 6.319998834487784,
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"volume": 91.73775882118379,
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"formula_full": "Sr1 Fe2 As2",
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{
"id": "mp-1096790",
"created_at": "2022-09-04T14:42:11.838004Z",
"structure_string": "Cu2 Pb2 Br6\n1.0\n-4.035290 4.035290 5.603684\n4.035290 -4.035290 5.603684\n4.035290 4.035290 -5.603684\nCu Pb Br\n2 2 6\ndirect\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Pb\n0.000000 0.000000 0.000000 Pb\n0.750000 0.750000 0.000000 Br\n0.250000 0.250000 0.000000 Br\n0.149542 0.649542 0.799083 Br\n0.850458 0.350458 0.200917 Br\n0.649542 0.850458 0.500000 Br\n0.350458 0.149542 0.500000 Br\n",
"nsites": 10,
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"elements": [
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"density": 4.644681914581931,
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"volume": 364.9918192233401,
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"formula_full": "Cu2 Pb2 Br6",
"formula_reduced": "CuPbBr3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:35:41.188000Z",
"spacegroup": 140
},
{
"id": "mp-1028255",
"created_at": "2022-09-04T14:44:03.915989Z",
"structure_string": "Mg14 Al1 Sn1\n1.0\n6.325531 0.000000 0.000000\n-3.162765 5.478070 -0.000000\n0.000000 0.000000 10.368457\nMg Al Sn\n14 1 1\ndirect\n0.166829 0.833414 0.125000 Mg\n0.166456 0.833228 0.625000 Mg\n0.666586 0.333171 0.125000 Mg\n0.666772 0.333544 0.625000 Mg\n0.666586 0.833414 0.125000 Mg\n0.666772 0.833228 0.625000 Mg\n0.333234 0.166766 0.371785 Mg\n0.333234 0.166766 0.878215 Mg\n0.333234 0.666468 0.371785 Mg\n0.333234 0.666468 0.878215 Mg\n0.833532 0.166766 0.371785 Mg\n0.833532 0.166766 0.878215 Mg\n0.833333 0.666667 0.374228 Mg\n0.833333 0.666667 0.875772 Mg\n0.166667 0.333333 0.125000 Al\n0.166667 0.333333 0.625000 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Al-Mg-Sn",
"density": 2.246013172743876,
"density_atomic": 0.04453293161831156,
"volume": 359.2846780700361,
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"formula_full": "Mg14 Al1 Sn1",
"formula_reduced": "Mg14AlSn",
"formula_anonymous": "ABC14",
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.277000Z",
"spacegroup": 187
},
{
"id": "mp-1023399",
"created_at": "2022-09-04T14:48:11.566461Z",
"structure_string": "Li2 Mg12 Al2\n1.0\n5.013850 0.000000 0.000000\n0.000000 6.267131 0.000000\n0.000000 0.000000 10.949464\nLi Mg Al\n2 12 2\ndirect\n0.500000 0.500000 0.167216 Li\n0.500000 0.000000 0.667216 Li\n0.500000 0.250669 0.416517 Mg\n0.500000 0.749331 0.416517 Mg\n0.000000 0.750523 0.085389 Mg\n0.000000 0.249477 0.085389 Mg\n0.000000 0.000000 0.331002 Mg\n0.000000 0.500000 0.331817 Mg\n0.500000 0.750669 0.916517 Mg\n0.500000 0.249331 0.916517 Mg\n0.000000 0.250523 0.585389 Mg\n0.000000 0.749477 0.585389 Mg\n0.000000 0.500000 0.831002 Mg\n0.000000 0.000000 0.831817 Mg\n0.500000 0.000000 0.166150 Al\n0.500000 0.500000 0.666150 Al\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Al"
],
"chemical_system": "Al-Li-Mg",
"density": 1.7350866006343233,
"density_atomic": 0.04650364695732083,
"volume": 344.05903723387877,
"volume_molar": 12.94982469982812,
"formula_full": "Li2 Mg12 Al2",
"formula_reduced": "LiMg6Al",
"formula_anonymous": "ABC6",
"energy": -30.61696513,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.728000Z",
"spacegroup": 38
},
{
"id": "mp-20155",
"created_at": "2022-09-04T14:44:05.081781Z",
"structure_string": "Co2 Sn4\n1.0\n-3.189908 3.189908 2.735438\n3.189908 -3.189908 2.735438\n3.189908 3.189908 -2.735438\nCo Sn\n2 4\ndirect\n0.750000 0.750000 0.000000 Co\n0.250000 0.250000 0.000000 Co\n0.666150 0.166150 0.832300 Sn\n0.333850 0.833850 0.167700 Sn\n0.833850 0.666150 0.500000 Sn\n0.166150 0.333850 0.500000 Sn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Co",
"Sn"
],
"chemical_system": "Co-Sn",
"density": 8.839862794451069,
"density_atomic": 0.053889985629142406,
"volume": 111.33794024905704,
"volume_molar": 11.174879135138182,
"formula_full": "Co2 Sn4",
"formula_reduced": "CoSn2",
"formula_anonymous": "AB2",
"energy": -30.61592764,
"energy_per_atom": -5.1026546066666665,
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"band_gap": 0.0,
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"total_magnetization": 0.0002344,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.843000Z",
"spacegroup": 140
},
{
"id": "mp-1077903",
"created_at": "2022-09-04T14:43:12.320313Z",
"structure_string": "Tl2 Pd3 Se2\n1.0\n5.422209 -2.945720 0.000000\n5.422209 2.945720 0.000000\n3.821889 0.000000 4.844665\nTl Pd Se\n2 3 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Tl\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.783872 0.783872 0.783872 Se\n0.216128 0.216128 0.216128 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Tl",
"Pd",
"Se"
],
"chemical_system": "Pd-Se-Tl",
"density": 9.505942411190775,
"density_atomic": 0.04523104021562856,
"volume": 154.76097756383922,
"volume_molar": 13.314177014923454,
"formula_full": "Tl2 Pd3 Se2",
"formula_reduced": "Tl2Pd3Se2",
"formula_anonymous": "A2B2C3",
"energy": -30.61527141,
"energy_per_atom": -4.373610201428571,
"energy_above_hull": null,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.075000Z",
"spacegroup": 166
},
{
"id": "mp-1120779",
"created_at": "2022-09-04T14:45:59.818014Z",
"structure_string": "K2 In2 Se4\n1.0\n-3.772217 3.772217 4.868791\n3.772217 -3.772217 4.868791\n3.772217 3.772217 -4.868791\nK In Se\n2 2 4\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 K\n0.500000 0.500000 0.000000 In\n0.250000 0.750000 0.500000 In\n0.375000 0.444427 0.569427 Se\n0.875000 0.805573 0.430573 Se\n0.555573 0.125000 0.930573 Se\n0.194427 0.625000 0.069427 Se\n",
"nsites": 8,
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"elements": [
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"In",
"Se"
],
"chemical_system": "In-K-Se",
"density": 3.737070599782652,
"density_atomic": 0.028867922290927724,
"volume": 277.1242044847179,
"volume_molar": 20.86101209262493,
"formula_full": "K2 In2 Se4",
"formula_reduced": "KInSe2",
"formula_anonymous": "ABC2",
"energy": -30.61473343,
"energy_per_atom": -3.82684167875,
"energy_above_hull": null,
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"energy_uncorrected": -28.72673343,
"band_gap": 1.5869,
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"total_magnetization": 3.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.321000Z",
"spacegroup": 122
},
{
"id": "mp-1224702",
"created_at": "2022-09-04T14:43:19.716928Z",
"structure_string": "Fe2 Pt1 Rh1\n1.0\n2.644301 0.000000 0.000000\n0.000000 2.644301 0.000000\n0.000000 0.000000 7.325527\nFe Pt Rh\n2 1 1\ndirect\n0.500000 0.500000 0.744081 Fe\n0.500000 0.500000 0.255919 Fe\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 4,
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"elements": [
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"Pt",
"Rh"
],
"chemical_system": "Fe-Pt-Rh",
"density": 13.28105815478254,
"density_atomic": 0.07809070424806301,
"volume": 51.222485934991646,
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"formula_full": "Fe2 Pt1 Rh1",
"formula_reduced": "Fe2PtRh",
"formula_anonymous": "ABC2",
"energy": -30.61369103,
"energy_per_atom": -7.6534227575,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:14.316000Z",
"spacegroup": 123
},
{
"id": "mp-1111192",
"created_at": "2022-09-04T14:47:13.650047Z",
"structure_string": "Na2 Ag1 As1 Br6\n1.0\n0.000000 5.434647 5.434647\n5.434647 0.000000 5.434647\n5.434647 5.434647 0.000000\nNa Ag As Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 As\n0.755627 0.244373 0.244373 Br\n0.244373 0.244373 0.755627 Br\n0.244373 0.755627 0.755627 Br\n0.244373 0.755627 0.244373 Br\n0.755627 0.244373 0.755627 Br\n0.755627 0.755627 0.244373 Br\n",
"nsites": 10,
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"elements": [
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"As",
"Br"
],
"chemical_system": "Ag-As-Br-Na",
"density": 3.663168686875782,
"density_atomic": 0.03114985169511706,
"volume": 321.02881573486155,
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"formula_full": "Na2 Ag1 As1 Br6",
"formula_reduced": "Na2AgAsBr6",
"formula_anonymous": "ABC2D6",
"energy": -30.61299099,
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"updated_at": "2021-11-28T01:38:00.050000Z",
"spacegroup": 225
},
{
"id": "mp-13121",
"created_at": "2022-09-04T14:47:24.884365Z",
"structure_string": "Ce1 Ge3 Rh1\n1.0\n-2.212917 2.212917 5.020080\n2.212917 -2.212917 5.020080\n2.212917 2.212917 -5.020080\nCe Ge Rh\n1 3 1\ndirect\n0.424327 0.424327 0.000000 Ce\n0.157540 0.657540 0.500000 Ge\n0.657540 0.157540 0.500000 Ge\n0.999134 0.999134 0.000000 Ge\n0.760260 0.760260 0.000000 Rh\n",
"nsites": 5,
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"elements": [
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],
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"density": 7.783842299275899,
"density_atomic": 0.05084744376030433,
"volume": 98.33336015021877,
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"formula_full": "Ce1 Ge3 Rh1",
"formula_reduced": "CeGe3Rh",
"formula_anonymous": "ABC3",
"energy": -30.61085798,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:10.051000Z",
"spacegroup": 107
},
{
"id": "mp-1022526",
"created_at": "2022-09-04T14:47:00.089033Z",
"structure_string": "K2 Mg12 Co2\n1.0\n4.558556 0.000000 0.000000\n0.000000 6.114684 0.000000\n0.000000 0.000000 14.483179\nK Mg Co\n2 12 2\ndirect\n0.500000 0.500000 0.213765 K\n0.500000 0.000000 0.713765 K\n0.000000 0.751362 0.043899 Mg\n0.000000 0.248638 0.043899 Mg\n0.000000 0.000000 0.320299 Mg\n0.500000 0.262459 0.417571 Mg\n0.500000 0.737541 0.417571 Mg\n0.500000 0.000000 0.144691 Mg\n0.000000 0.251362 0.543899 Mg\n0.000000 0.748638 0.543899 Mg\n0.000000 0.500000 0.820299 Mg\n0.500000 0.762459 0.917571 Mg\n0.500000 0.237541 0.917571 Mg\n0.500000 0.500000 0.644691 Mg\n0.000000 0.500000 0.398305 Co\n0.000000 0.000000 0.898305 Co\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Co-K-Mg",
"density": 2.0061209552157586,
"density_atomic": 0.03963280149027197,
"volume": 403.7060060951599,
"volume_molar": 15.194839964765444,
"formula_full": "K2 Mg12 Co2",
"formula_reduced": "KMg6Co",
"formula_anonymous": "ABC6",
"energy": -30.61080955,
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"updated_at": "2021-11-28T01:37:48.839000Z",
"spacegroup": 38
},
{
"id": "mp-724971",
"created_at": "2022-09-04T14:44:06.616943Z",
"structure_string": "K2 Hg2 Br6 O2\n1.0\n2.040017 -8.836358 0.000000\n2.040017 8.836358 0.000000\n0.000000 0.000000 9.788758\nK Hg Br O\n2 2 6 2\ndirect\n0.716970 0.283030 0.144413 K\n0.283030 0.716970 0.644413 K\n0.991493 0.008507 0.325847 Hg\n0.008507 0.991493 0.825847 Hg\n0.849767 0.150233 0.394449 Br\n0.150233 0.849767 0.894449 Br\n0.140732 0.859268 0.417141 Br\n0.859268 0.140732 0.917141 Br\n0.483771 0.516229 0.640029 Br\n0.516229 0.483771 0.140029 Br\n0.665879 0.334121 0.400121 O\n0.334121 0.665879 0.900121 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.661977310699034,
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"volume": 352.91057875550734,
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"formula_full": "K2 Hg2 Br6 O2",
"formula_reduced": "KHgBr3O",
"formula_anonymous": "ABCD3",
"energy": -30.609974460000004,
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"updated_at": "2021-11-28T01:36:32.411000Z",
"spacegroup": 36
}
]
}