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{
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"results": [
{
"id": "mp-1219819",
"created_at": "2022-09-04T14:46:12.933462Z",
"structure_string": "Pr1 Cu3 Pd2\n1.0\n-2.517930 2.741726 3.640690\n2.517930 -2.741726 3.640690\n2.517930 2.741726 -3.640690\nPr Cu Pd\n1 3 2\ndirect\n0.002457 0.002457 0.000000 Pr\n0.620120 0.368834 0.748713 Cu\n0.620120 0.871407 0.251287 Cu\n0.257806 0.757806 0.500000 Cu\n0.622786 0.374748 0.248038 Pd\n0.126709 0.374748 0.751962 Pd\n",
"nsites": 6,
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"elements": [
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],
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"density": 8.991753054538018,
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"volume": 100.533637171587,
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"formula_full": "Pr1 Cu3 Pd2",
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"spacegroup": 44
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{
"id": "mp-20510",
"created_at": "2022-09-04T14:42:51.644954Z",
"structure_string": "Yb1 Fe2 Ge2\n1.0\n-1.945654 1.945654 5.353364\n1.945654 -1.945654 5.353364\n1.945654 1.945654 -5.353364\nYb Fe Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.621981 0.621981 0.000000 Ge\n0.378019 0.378019 0.000000 Ge\n",
"nsites": 5,
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"elements": [
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"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-Yb",
"density": 8.80865630173943,
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"formula_full": "Yb1 Fe2 Ge2",
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"formula_anonymous": "AB2C2",
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:53.622000Z",
"spacegroup": 139
},
{
"id": "mp-30570",
"created_at": "2022-09-04T14:39:22.343609Z",
"structure_string": "Cr1 Ga1 Fe2\n1.0\n0.000000 2.846884 2.846884\n2.846884 0.000000 2.846884\n2.846884 2.846884 0.000000\nCr Ga Fe\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cr",
"Ga",
"Fe"
],
"chemical_system": "Cr-Fe-Ga",
"density": 8.398999801364939,
"density_atomic": 0.08668035490391943,
"volume": 46.14655771118828,
"volume_molar": 6.947526653155982,
"formula_full": "Cr1 Ga1 Fe2",
"formula_reduced": "CrGaFe2",
"formula_anonymous": "ABC2",
"energy": -29.7295572,
"energy_per_atom": -7.4323893,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.7295572,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.9949757,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.864000Z",
"spacegroup": 225
},
{
"id": "mp-8188",
"created_at": "2022-09-04T14:41:29.874670Z",
"structure_string": "K1 Sc1 O2\n1.0\n6.230153 -1.624239 0.000000\n6.230153 1.624239 0.000000\n5.806704 0.000000 2.781213\nK Sc O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Sc\n0.774151 0.774151 0.774151 O\n0.225849 0.225849 0.225849 O\n",
"nsites": 4,
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"elements": [
"K",
"Sc",
"O"
],
"chemical_system": "K-O-Sc",
"density": 3.4236757060093517,
"density_atomic": 0.07106358265067962,
"volume": 56.28762089947552,
"volume_molar": 8.474299402553985,
"formula_full": "K1 Sc1 O2",
"formula_reduced": "KScO2",
"formula_anonymous": "ABC2",
"energy": -29.7320977,
"energy_per_atom": -7.433024425,
"energy_above_hull": null,
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"energy_uncorrected": -28.3580977,
"band_gap": 3.6241,
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"is_magnetic": false,
"total_magnetization": 0.001144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.644000Z",
"spacegroup": 166
},
{
"id": "mp-998299",
"created_at": "2022-09-04T14:47:06.675028Z",
"structure_string": "Rb2 Se2 Br6\n1.0\n9.228333 0.000000 0.000000\n0.000000 5.717407 0.000000\n0.000000 0.903317 7.436192\nRb Se Br\n2 2 6\ndirect\n0.250000 0.201371 0.394004 Rb\n0.750000 0.798629 0.605996 Rb\n0.000000 0.000000 0.000000 Se\n0.500000 0.000000 0.000000 Se\n0.972688 0.279386 0.697582 Br\n0.472688 0.720614 0.302418 Br\n0.527312 0.279386 0.697582 Br\n0.027312 0.720614 0.302418 Br\n0.250000 0.847606 0.887336 Br\n0.750000 0.152394 0.112664 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Se",
"Br"
],
"chemical_system": "Br-Rb-Se",
"density": 3.420879324854844,
"density_atomic": 0.025487488270604514,
"volume": 392.3493713397134,
"volume_molar": 23.62783141305264,
"formula_full": "Rb2 Se2 Br6",
"formula_reduced": "RbSeBr3",
"formula_anonymous": "ABC3",
"energy": -29.73246042,
"energy_per_atom": -2.973246042,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -26.52846042,
"band_gap": 1.2364,
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"total_magnetization": 0.0033362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.441000Z",
"spacegroup": 11
},
{
"id": "mp-1208741",
"created_at": "2022-09-04T14:41:33.325433Z",
"structure_string": "Sr8 Ir2\n1.0\n-6.253902 -6.253902 0.000000\n-6.253902 0.000000 -6.253902\n0.000000 -6.253902 -6.253902\nSr Ir\n8 2\ndirect\n0.622302 0.622302 0.622302 Sr\n0.133093 0.622302 0.622302 Sr\n0.622302 0.133093 0.622302 Sr\n0.616907 0.127698 0.127698 Sr\n0.127698 0.127698 0.127698 Sr\n0.622302 0.622302 0.133093 Sr\n0.127698 0.616907 0.127698 Sr\n0.127698 0.127698 0.616907 Sr\n0.000000 0.000000 0.000000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Sr",
"Ir"
],
"chemical_system": "Ir-Sr",
"density": 3.684285729181436,
"density_atomic": 0.02044168962501847,
"volume": 489.19635232897065,
"volume_molar": 29.460092930036154,
"formula_full": "Sr8 Ir2",
"formula_reduced": "Sr4Ir",
"formula_anonymous": "AB4",
"energy": -29.735624290000004,
"energy_per_atom": -2.9735624290000002,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0009592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.214000Z",
"spacegroup": 227
},
{
"id": "mp-1009460",
"created_at": "2022-09-04T14:42:17.080322Z",
"structure_string": "Hf3\n1.0\n2.501815 -4.333271 0.000000\n2.501815 4.333271 0.000000\n0.000000 0.000000 3.087349\nHf\n3\ndirect\n0.666667 0.333333 0.500000 Hf\n0.333333 0.666667 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Hf",
"density": 13.283039920168068,
"density_atomic": 0.0448161444045016,
"volume": 66.94016274409054,
"volume_molar": 13.437436084740705,
"formula_full": "Hf3",
"formula_reduced": "Hf",
"formula_anonymous": "A",
"energy": -29.736056940000005,
"energy_per_atom": -9.912018980000001,
"energy_above_hull": null,
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"energy_uncorrected": -29.736056940000005,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.910000Z",
"spacegroup": 191
},
{
"id": "mp-20446",
"created_at": "2022-09-04T14:48:15.582959Z",
"structure_string": "Sn1 Pt3 C1\n1.0\n4.298023 0.000000 0.000000\n0.000000 4.298023 0.000000\n0.000000 0.000000 4.298023\nSn Pt C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Sn\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
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"elements": [
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"Pt",
"C"
],
"chemical_system": "C-Pt-Sn",
"density": 14.974052617303999,
"density_atomic": 0.0629743652517854,
"volume": 79.39738622229692,
"volume_molar": 9.562844716135135,
"formula_full": "Sn1 Pt3 C1",
"formula_reduced": "SnPt3C",
"formula_anonymous": "ABC3",
"energy": -29.73618088,
"energy_per_atom": -5.947236176,
"energy_above_hull": null,
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"energy_uncorrected": -29.73618088,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.788000Z",
"spacegroup": 221
},
{
"id": "mp-1027757",
"created_at": "2022-09-04T14:46:26.798549Z",
"structure_string": "Na1 Mg14 Fe1\n1.0\n6.338954 -0.054611 0.000000\n-3.216772 5.571612 0.000000\n0.000000 0.000000 9.959998\nNa Mg Fe\n1 14 1\ndirect\n0.164407 0.832203 0.125000 Na\n0.167159 0.333579 0.625000 Mg\n0.172673 0.836336 0.625000 Mg\n0.666636 0.339263 0.125000 Mg\n0.664674 0.328147 0.625000 Mg\n0.666636 0.827372 0.125000 Mg\n0.664674 0.836527 0.625000 Mg\n0.325664 0.176621 0.362183 Mg\n0.325664 0.176621 0.887817 Mg\n0.325664 0.649044 0.362183 Mg\n0.325664 0.649044 0.887817 Mg\n0.847575 0.173788 0.357418 Mg\n0.847575 0.173788 0.892582 Mg\n0.829280 0.664641 0.382159 Mg\n0.829280 0.664641 0.867841 Mg\n0.176775 0.338387 0.125000 Fe\n",
"nsites": 16,
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"elements": [
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"Mg",
"Fe"
],
"chemical_system": "Fe-Mg-Na",
"density": 1.9882891186532705,
"density_atomic": 0.04571174685056244,
"volume": 350.01943925499177,
"volume_molar": 13.174164574561438,
"formula_full": "Na1 Mg14 Fe1",
"formula_reduced": "NaMg14Fe",
"formula_anonymous": "ABC14",
"energy": -29.73679571,
"energy_per_atom": -1.858549731875,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:33.599000Z",
"spacegroup": 38
},
{
"id": "mp-1221420",
"created_at": "2022-09-04T14:41:46.762550Z",
"structure_string": "Mo1 Pt3\n1.0\n2.792869 0.000000 0.000000\n0.000000 4.564683 0.000000\n0.000000 0.000000 4.897808\nMo Pt\n1 3\ndirect\n0.000000 0.000000 0.158463 Mo\n0.500000 0.500000 0.337975 Pt\n0.500000 0.000000 0.656466 Pt\n0.000000 0.500000 0.847096 Pt\n",
"nsites": 4,
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"elements": [
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"density": 18.1157238490252,
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"volume": 62.440007215955305,
"volume_molar": 9.400562812747465,
"formula_full": "Mo1 Pt3",
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"energy": -29.73734864,
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"updated_at": "2021-11-28T01:35:27.200000Z",
"spacegroup": 25
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{
"id": "mp-1110993",
"created_at": "2022-09-04T14:45:09.760510Z",
"structure_string": "Na2 Tl1 Cu1 Br6\n1.0\n0.000000 5.420874 5.420874\n5.420874 0.000000 5.420874\n5.420874 5.420874 0.000000\nNa Tl Cu Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cu\n0.737446 0.262554 0.262554 Br\n0.262554 0.262554 0.737446 Br\n0.262554 0.737446 0.737446 Br\n0.262554 0.737446 0.262554 Br\n0.737446 0.262554 0.737446 Br\n0.737446 0.737446 0.262554 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Tl",
"Cu",
"Br"
],
"chemical_system": "Br-Cu-Na-Tl",
"density": 4.134915079027675,
"density_atomic": 0.03138788593493118,
"volume": 318.59425068418284,
"volume_molar": 19.186194229468754,
"formula_full": "Na2 Tl1 Cu1 Br6",
"formula_reduced": "Na2TlCuBr6",
"formula_anonymous": "ABC2D6",
"energy": -29.73788172,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:50.661000Z",
"spacegroup": 225
},
{
"id": "mp-3494",
"created_at": "2022-09-04T14:42:45.708051Z",
"structure_string": "Ce1 Ga3 Pd2\n1.0\n2.699817 -4.676220 0.000000\n2.699817 4.676220 0.000000\n0.000000 0.000000 4.319604\nCe Ga Pd\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n",
"nsites": 6,
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"elements": [
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"Ga",
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],
"chemical_system": "Ce-Ga-Pd",
"density": 8.55812853800259,
"density_atomic": 0.055010812238383056,
"volume": 109.06946754393822,
"volume_molar": 10.947194769464124,
"formula_full": "Ce1 Ga3 Pd2",
"formula_reduced": "CeGa3Pd2",
"formula_anonymous": "AB2C3",
"energy": -29.73799618,
"energy_per_atom": -4.956332696666666,
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"updated_at": "2021-11-28T01:35:48.434000Z",
"spacegroup": 191
}
]
}