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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=110",
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"results": [
{
"id": "mp-672707",
"created_at": "2022-09-04T14:39:35.856269Z",
"structure_string": "Sr2 Zn26\n1.0\n0.000000 6.145593 6.145593\n6.145593 0.000000 6.145593\n6.145593 6.145593 0.000000\nSr Zn\n2 26\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.940402 0.300391 0.059598 Zn\n0.559598 0.440402 0.199609 Zn\n0.059598 0.940402 0.300391 Zn\n0.300391 0.059598 0.940402 Zn\n0.699609 0.300391 0.940402 Zn\n0.199609 0.559598 0.440402 Zn\n0.940402 0.059598 0.699609 Zn\n0.199609 0.440402 0.800391 Zn\n0.940402 0.699609 0.300391 Zn\n0.440402 0.199609 0.559598 Zn\n0.559598 0.800391 0.440402 Zn\n0.440402 0.800391 0.199609 Zn\n0.199609 0.800391 0.559598 Zn\n0.699609 0.940402 0.059598 Zn\n0.300391 0.940402 0.699609 Zn\n0.800391 0.199609 0.440402 Zn\n0.559598 0.199609 0.800391 Zn\n0.059598 0.300391 0.699609 Zn\n0.800391 0.440402 0.559598 Zn\n0.699609 0.059598 0.300391 Zn\n0.800391 0.559598 0.199609 Zn\n0.300391 0.699609 0.059598 Zn\n0.440402 0.559598 0.800391 Zn\n0.059598 0.699609 0.940402 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 28,
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"elements": [
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],
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"density": 6.710136894844653,
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"volume": 464.21736394266566,
"volume_molar": 9.98422253178172,
"formula_full": "Sr2 Zn26",
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"spacegroup": 226
},
{
"id": "mp-631530",
"created_at": "2022-09-04T14:48:09.416907Z",
"structure_string": "Hg2 B1 Cl1\n1.0\n0.000000 3.568583 3.568583\n3.568583 0.000000 3.568583\n3.568583 3.568583 0.000000\nHg B Cl\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Hg\n0.750000 0.750000 0.750000 Hg\n0.500000 0.500000 0.500000 B\n0.250000 0.250000 0.250000 Cl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hg",
"B",
"Cl"
],
"chemical_system": "B-Cl-Hg",
"density": 8.17467289823578,
"density_atomic": 0.04400911030398935,
"volume": 90.89027186349202,
"volume_molar": 13.68385027191541,
"formula_full": "Hg2 B1 Cl1",
"formula_reduced": "Hg2BCl",
"formula_anonymous": "ABC2",
"energy": -5.84258645,
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"energy_uncorrected": -5.22858645,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.585000Z",
"spacegroup": 216
},
{
"id": "mp-1096169",
"created_at": "2022-09-04T14:42:45.237897Z",
"structure_string": "Cd2 Ag1 Pt1\n1.0\n-5.263255 5.767331 8.175663\n5.263255 -5.767331 8.175663\n5.263255 5.767331 -8.175663\nCd Ag Pt\n2 1 1\ndirect\n0.000000 0.253071 0.253071 Cd\n0.000000 0.746929 0.746929 Cd\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Ag",
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],
"chemical_system": "Ag-Cd-Pt",
"density": 0.8828460773536277,
"density_atomic": 0.00402946816958821,
"volume": 992.6868340068754,
"volume_molar": 149.45249612470397,
"formula_full": "Cd2 Ag1 Pt1",
"formula_reduced": "Cd2AgPt",
"formula_anonymous": "ABC2",
"energy": -5.84298969,
"energy_per_atom": -1.4607474225,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -5.84298969,
"band_gap": 0.2753000000000001,
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"is_magnetic": true,
"total_magnetization": 0.9600949,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.950000Z",
"spacegroup": 71
},
{
"id": "mp-982664",
"created_at": "2022-09-04T14:45:40.331781Z",
"structure_string": "K3 In1\n1.0\n-2.895539 2.895539 5.877280\n2.895539 -2.895539 5.877280\n2.895539 2.895539 -5.877280\nK In\n3 1\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"In"
],
"chemical_system": "In-K",
"density": 1.955479037293855,
"density_atomic": 0.020293865648798457,
"volume": 197.10389677468024,
"volume_molar": 29.67468526804086,
"formula_full": "K3 In1",
"formula_reduced": "K3In",
"formula_anonymous": "AB3",
"energy": -5.84337028,
"energy_per_atom": -1.46084257,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.853000Z",
"spacegroup": 139
},
{
"id": "mp-1184882",
"created_at": "2022-09-04T14:46:06.091049Z",
"structure_string": "K3 Al1\n1.0\n-2.899592 2.899592 5.565638\n2.899592 -2.899592 5.565638\n2.899592 2.899592 -5.565638\nK Al\n3 1\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Al\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Al"
],
"chemical_system": "Al-K",
"density": 1.2799581743289028,
"density_atomic": 0.02137033148359131,
"volume": 187.17538392286068,
"volume_molar": 28.179912719762697,
"formula_full": "K3 Al1",
"formula_reduced": "K3Al",
"formula_anonymous": "AB3",
"energy": -5.84636137,
"energy_per_atom": -1.4615903425,
"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": false,
"total_magnetization": 0.9171985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.304000Z",
"spacegroup": 139
},
{
"id": "mp-1094746",
"created_at": "2022-09-04T14:46:04.911781Z",
"structure_string": "Sr1 Mg3\n1.0\n1.784341 -3.090569 0.000000\n1.784341 3.090569 0.000000\n0.000000 0.000000 10.942393\nSr Mg\n1 3\ndirect\n0.666667 0.333333 0.500000 Sr\n0.666667 0.333333 0.000000 Mg\n0.000000 0.000000 0.228180 Mg\n0.000000 0.000000 0.771820 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sr",
"Mg"
],
"chemical_system": "Mg-Sr",
"density": 2.2088194956530147,
"density_atomic": 0.03314373045342508,
"volume": 120.68647509733292,
"volume_molar": 18.16977352160934,
"formula_full": "Sr1 Mg3",
"formula_reduced": "SrMg3",
"formula_anonymous": "AB3",
"energy": -5.84832058,
"energy_per_atom": -1.462080145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -5.84832058,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.012541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.080000Z",
"spacegroup": 187
},
{
"id": "mp-1094936",
"created_at": "2022-09-04T14:44:24.675847Z",
"structure_string": "Mg4 Cd2\n1.0\n1.607074 -8.086370 0.000000\n1.607074 8.086370 0.000000\n0.000000 0.000000 5.092442\nMg Cd\n4 2\ndirect\n0.109351 0.890649 0.250000 Mg\n0.778783 0.221217 0.250000 Mg\n0.221217 0.778783 0.750000 Mg\n0.890649 0.109351 0.750000 Mg\n0.443552 0.556448 0.250000 Cd\n0.556448 0.443552 0.750000 Cd\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 4.040322589082497,
"density_atomic": 0.04533208343446664,
"volume": 132.35659041953747,
"volume_molar": 13.284500300335367,
"formula_full": "Mg4 Cd2",
"formula_reduced": "Mg2Cd",
"formula_anonymous": "AB2",
"energy": -8.77598348,
"energy_per_atom": -1.4626639133333335,
"energy_above_hull": null,
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"energy_uncorrected": -8.77598348,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.064000Z",
"spacegroup": 63
},
{
"id": "mp-1185157",
"created_at": "2022-09-04T14:39:31.896017Z",
"structure_string": "K3 Pm1\n1.0\n-2.901010 2.901010 6.720225\n2.901010 -2.901010 6.720225\n2.901010 2.901010 -6.720225\nK Pm\n3 1\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Pm\n",
"nsites": 4,
"nelements": 2,
"elements": [
"K",
"Pm"
],
"chemical_system": "K-Pm",
"density": 1.9252923574110834,
"density_atomic": 0.01768144418284693,
"volume": 226.2258647334061,
"volume_molar": 34.05910002443228,
"formula_full": "K3 Pm1",
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"formula_anonymous": "AB3",
"energy": -5.85130788,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.313000Z",
"spacegroup": 139
},
{
"id": "mp-1026844",
"created_at": "2022-09-04T14:42:22.475670Z",
"structure_string": "K1 Sr1 Mg14\n1.0\n6.831411 0.000000 0.000000\n-3.415705 5.916174 0.000000\n0.000000 0.000000 10.512142\nK Sr Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 K\n0.166667 0.333333 0.625000 Sr\n0.173103 0.836551 0.125000 Mg\n0.177718 0.838859 0.625000 Mg\n0.663449 0.326897 0.125000 Mg\n0.661141 0.322282 0.625000 Mg\n0.663449 0.836551 0.125000 Mg\n0.661141 0.838859 0.625000 Mg\n0.344851 0.155149 0.375747 Mg\n0.344851 0.155149 0.874253 Mg\n0.344851 0.689702 0.375747 Mg\n0.344851 0.689702 0.874253 Mg\n0.810298 0.155149 0.375747 Mg\n0.810298 0.155149 0.874253 Mg\n0.833333 0.666667 0.376008 Mg\n0.833333 0.666667 0.873992 Mg\n",
"nsites": 16,
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"elements": [
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"Sr",
"Mg"
],
"chemical_system": "K-Mg-Sr",
"density": 1.825208679374923,
"density_atomic": 0.03765974809173756,
"volume": 424.8567983254873,
"volume_molar": 15.990921514743857,
"formula_full": "K1 Sr1 Mg14",
"formula_reduced": "KSrMg14",
"formula_anonymous": "ABC14",
"energy": -23.4160641,
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"updated_at": "2021-11-28T01:35:44.142000Z",
"spacegroup": 187
},
{
"id": "mp-974617",
"created_at": "2022-09-04T14:45:41.293997Z",
"structure_string": "Hg3 Pd1\n1.0\n4.364950 0.000000 0.000000\n0.000000 4.364950 0.000000\n0.000000 0.000000 4.364950\nHg Pd\n3 1\ndirect\n0.500000 0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"density_atomic": 0.04809746325238543,
"volume": 83.1644691739874,
"volume_molar": 12.520703489910826,
"formula_full": "Hg3 Pd1",
"formula_reduced": "Hg3Pd",
"formula_anonymous": "AB3",
"energy": -5.8542128,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:06.452000Z",
"spacegroup": 221
},
{
"id": "mp-1093664",
"created_at": "2022-09-04T14:44:09.144332Z",
"structure_string": "Sr2 Ag1 Pb1\n1.0\n-6.448588 6.912428 9.764245\n6.448588 -6.912428 9.764245\n6.448588 6.912428 -9.764245\nSr Ag Pb\n2 1 1\ndirect\n0.000000 0.246414 0.246414 Sr\n0.000000 0.753586 0.753586 Sr\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
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],
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"density_atomic": 0.0022975558674899342,
"volume": 1740.9805161212362,
"volume_molar": 262.11074321248833,
"formula_full": "Sr2 Ag1 Pb1",
"formula_reduced": "Sr2AgPb",
"formula_anonymous": "ABC2",
"energy": -5.85567258,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:31.877000Z",
"spacegroup": 71
},
{
"id": "mp-973295",
"created_at": "2022-09-04T14:43:23.215488Z",
"structure_string": "Mg5 Hg1\n1.0\n5.371533 -2.734426 0.000000\n5.371533 2.734426 0.000000\n3.979549 0.000000 4.526990\nMg Hg\n5 1\ndirect\n0.164680 0.835320 0.500000 Mg\n0.500000 0.164680 0.835320 Mg\n0.835320 0.500000 0.164680 Mg\n0.332978 0.332978 0.332978 Mg\n0.667022 0.667022 0.667022 Mg\n0.000000 0.000000 0.000000 Hg\n",
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"elements": [
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"chemical_system": "Hg-Mg",
"density": 4.022129902064771,
"density_atomic": 0.04511773577810958,
"volume": 132.98539690706522,
"volume_molar": 13.347612986646924,
"formula_full": "Mg5 Hg1",
"formula_reduced": "Mg5Hg",
"formula_anonymous": "AB5",
"energy": -8.7853791,
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"updated_at": "2021-11-28T01:36:17.207000Z",
"spacegroup": 155
}
]
}