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{
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"results": [
{
"id": "mp-559123",
"created_at": "2022-09-04T14:43:01.634389Z",
"structure_string": "Y6 Si6 N6 O12\n1.0\n3.527340 -6.150142 0.000000\n3.527340 6.150142 0.000000\n0.000000 0.000000 9.203970\nY Si N O\n6 6 6 12\ndirect\n0.825005 0.174995 0.500000 Y\n0.174995 0.825005 0.000000 Y\n0.825005 0.174995 0.000000 Y\n0.174995 0.825005 0.500000 Y\n0.500000 0.500000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n0.164888 0.409347 0.250000 Si\n0.590653 0.835112 0.750000 Si\n0.916424 0.916424 0.250000 Si\n0.835112 0.590653 0.750000 Si\n0.083576 0.083576 0.750000 Si\n0.409347 0.164888 0.250000 Si\n0.598139 0.598139 0.750000 N\n0.836608 0.073875 0.750000 N\n0.073875 0.836608 0.750000 N\n0.926125 0.163392 0.250000 N\n0.401861 0.401861 0.250000 N\n0.163392 0.926125 0.250000 N\n0.165859 0.525658 0.094288 O\n0.474342 0.834141 0.905712 O\n0.474342 0.834141 0.594288 O\n0.525658 0.165859 0.094288 O\n0.803388 0.803388 0.408576 O\n0.834141 0.474342 0.905712 O\n0.834141 0.474342 0.594288 O\n0.196612 0.196612 0.591424 O\n0.196612 0.196612 0.908576 O\n0.803388 0.803388 0.091424 O\n0.525658 0.165859 0.405712 O\n0.165859 0.525658 0.405712 O\n",
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],
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"volume": 399.33525815049734,
"volume_molar": 8.016177116710775,
"formula_full": "Y6 Si6 N6 O12",
"formula_reduced": "YSiNO2",
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"updated_at": "2021-11-28T01:36:05.975000Z",
"spacegroup": 63
},
{
"id": "mp-1224462",
"created_at": "2022-09-04T14:43:10.555370Z",
"structure_string": "H8 C4 Br4 Cl4\n1.0\n0.000000 -4.867396 0.000000\n5.908149 2.433698 -2.471568\n6.370333 -2.433698 14.369474\nH C Br Cl\n8 4 4 4\ndirect\n0.014660 0.796617 0.539961 H\n0.258005 0.703383 0.960039 H\n0.985340 0.203383 0.460039 H\n0.741995 0.296617 0.039961 H\n0.828861 0.788866 0.648590 H\n0.188586 0.711134 0.851410 H\n0.171139 0.211134 0.351410 H\n0.811414 0.288866 0.148590 H\n0.031661 0.792257 0.607466 C\n0.346869 0.707743 0.892534 C\n0.968339 0.207743 0.392534 C\n0.653131 0.292257 0.107466 C\n0.345253 0.052871 0.630859 Br\n0.423240 0.447129 0.869141 Br\n0.654747 0.947129 0.369141 Br\n0.576760 0.552871 0.130859 Br\n0.109492 0.567562 0.629239 Cl\n0.671169 0.932438 0.870761 Cl\n0.890508 0.432438 0.370761 Cl\n0.328831 0.067562 0.129239 Cl\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Cl"
],
"chemical_system": "Br-C-Cl-H",
"density": 1.7543392806218423,
"density_atomic": 0.04082773908541126,
"volume": 489.86303057732835,
"volume_molar": 14.750120616284276,
"formula_full": "H8 C4 Br4 Cl4",
"formula_reduced": "H2CBrCl",
"formula_anonymous": "ABCD2",
"energy": -87.30904801,
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"updated_at": "2021-11-28T01:36:11.338000Z",
"spacegroup": 15
},
{
"id": "mp-557805",
"created_at": "2022-09-04T14:43:34.645292Z",
"structure_string": "Mn2 Bi2 S4 Br2\n1.0\n1.971731 6.384231 0.000000\n-1.971731 6.384231 0.000000\n0.000000 0.248556 9.525147\nMn Bi S Br\n2 2 4 2\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.785470 0.785470 0.803148 Bi\n0.214530 0.214530 0.196852 Bi\n0.863956 0.863956 0.053525 S\n0.428681 0.428681 0.754665 S\n0.136044 0.136044 0.946475 S\n0.571319 0.571319 0.245335 S\n0.865738 0.865738 0.433956 Br\n0.134262 0.134262 0.566044 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Bi",
"S",
"Br"
],
"chemical_system": "Bi-Br-Mn-S",
"density": 5.649769031819651,
"density_atomic": 0.04170057662341589,
"volume": 239.80483747998716,
"volume_molar": 14.441384862334065,
"formula_full": "Mn2 Bi2 S4 Br2",
"formula_reduced": "MnBiS2Br",
"formula_anonymous": "ABCD2",
"energy": -54.38331479,
"energy_per_atom": -5.438331479,
"energy_above_hull": null,
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"energy_uncorrected": -51.30331479,
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"updated_at": "2021-11-28T01:36:18.499000Z",
"spacegroup": 12
},
{
"id": "mp-1215495",
"created_at": "2022-09-04T14:43:24.509371Z",
"structure_string": "Yb1 Zn1 Cu1 Si2\n1.0\n-2.033387 2.033387 5.063640\n2.033387 -2.033387 5.063640\n2.033387 2.033387 -5.063640\nYb Zn Cu Si\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Cu\n0.614962 0.614962 0.000000 Si\n0.385038 0.385038 0.000000 Si\n",
"nsites": 5,
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"elements": [
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"Cu",
"Si"
],
"chemical_system": "Cu-Si-Yb-Zn",
"density": 7.101834635622897,
"density_atomic": 0.0597045055152418,
"volume": 83.7457735701967,
"volume_molar": 10.086576729896246,
"formula_full": "Yb1 Zn1 Cu1 Si2",
"formula_reduced": "YbZnCuSi2",
"formula_anonymous": "ABCD2",
"energy": -19.74516989,
"energy_per_atom": -3.949033978,
"energy_above_hull": null,
"is_stable": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.459000Z",
"spacegroup": 119
},
{
"id": "mp-1205882",
"created_at": "2022-09-04T14:43:34.268355Z",
"structure_string": "Er2 Re4 Si2 C2\n1.0\n1.965208 -5.454000 0.000000\n1.965208 5.454000 0.000000\n0.000000 0.000000 7.300253\nEr Re Si C\n2 4 2 2\ndirect\n0.543104 0.456896 0.250000 Er\n0.456896 0.543104 0.750000 Er\n0.826299 0.173701 0.060597 Re\n0.173701 0.826299 0.939403 Re\n0.173701 0.826299 0.560597 Re\n0.826299 0.173701 0.439403 Re\n0.265233 0.734767 0.250000 Si\n0.734767 0.265233 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Er",
"Re",
"Si",
"C"
],
"chemical_system": "C-Er-Re-Si",
"density": 12.303896492629214,
"density_atomic": 0.06390111496151342,
"volume": 156.4917921388826,
"volume_molar": 9.424156000450125,
"formula_full": "Er2 Re4 Si2 C2",
"formula_reduced": "ErRe2SiC",
"formula_anonymous": "ABCD2",
"energy": -92.75755614000002,
"energy_per_atom": -9.275755614000001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:24.429000Z",
"spacegroup": 63
},
{
"id": "mp-1219502",
"created_at": "2022-09-04T14:43:35.203835Z",
"structure_string": "Sb1 Pb1 Br1 O2\n1.0\n-1.965965 1.965965 6.501428\n1.965965 -1.965965 6.501428\n1.965965 1.965965 -6.501428\nSb Pb Br O\n1 1 1 2\ndirect\n0.328946 0.328946 0.000000 Sb\n0.638814 0.638814 0.000000 Pb\n0.998007 0.998007 0.000000 Br\n0.755017 0.255017 0.500000 O\n0.255017 0.755017 0.500000 O\n",
"nsites": 5,
"nelements": 4,
"elements": [
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"Pb",
"Br",
"O"
],
"chemical_system": "Br-O-Pb-Sb",
"density": 7.283367765967036,
"density_atomic": 0.04974502941579309,
"volume": 100.51255489684354,
"volume_molar": 12.106015074720382,
"formula_full": "Sb1 Pb1 Br1 O2",
"formula_reduced": "SbPbBrO2",
"formula_anonymous": "ABCD2",
"energy": -27.177511450000004,
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -25.26951145,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.862000Z",
"spacegroup": 107
},
{
"id": "mp-1228835",
"created_at": "2022-09-04T14:47:04.950884Z",
"structure_string": "Cs1 Hg1 Br2 Cl1\n1.0\n5.655472 0.000000 0.000000\n0.000000 5.655472 0.000000\n0.000000 0.000000 5.490166\nCs Hg Br Cl\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Hg\n0.000000 0.500000 0.500000 Br\n0.500000 0.000000 0.500000 Br\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 5,
"nelements": 4,
"elements": [
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"Hg",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Cs-Hg",
"density": 5.0001333650165645,
"density_atomic": 0.028473890810322335,
"volume": 175.59946525423226,
"volume_molar": 21.149693942834315,
"formula_full": "Cs1 Hg1 Br2 Cl1",
"formula_reduced": "CsHgBr2Cl",
"formula_anonymous": "ABCD2",
"energy": -13.20773167,
"energy_per_atom": -2.641546334,
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"updated_at": "2021-11-28T01:37:54.496000Z",
"spacegroup": 123
},
{
"id": "mp-6560",
"created_at": "2022-09-04T14:47:04.277267Z",
"structure_string": "K2 S2 O4 F2\n1.0\n5.815997 0.000000 0.000000\n0.000000 4.709044 0.000000\n0.000000 2.250869 6.787793\nK S O F\n2 2 4 2\ndirect\n0.750000 0.843528 0.289361 K\n0.250000 0.156472 0.710639 K\n0.750000 0.600553 0.815379 S\n0.250000 0.399447 0.184621 S\n0.539780 0.665456 0.692417 O\n0.039780 0.334544 0.307583 O\n0.460220 0.334544 0.307583 O\n0.960220 0.665456 0.692417 O\n0.250000 0.808952 0.117030 F\n0.750000 0.191048 0.882969 F\n",
"nsites": 10,
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"elements": [
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"O",
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],
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"volume": 185.90262058172416,
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"formula_full": "K2 S2 O4 F2",
"formula_reduced": "KSO2F",
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"energy": -55.96307142,
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"updated_at": "2021-11-28T01:37:50.882000Z",
"spacegroup": 11
},
{
"id": "mp-1206116",
"created_at": "2022-09-04T14:47:19.550889Z",
"structure_string": "Y2 Fe4 Si2 C2\n1.0\n1.876408 -5.211105 0.000000\n1.876408 5.211105 0.000000\n0.000000 0.000000 6.742886\nY Fe Si C\n2 4 2 2\ndirect\n0.549344 0.450656 0.250000 Y\n0.450656 0.549344 0.750000 Y\n0.834453 0.165547 0.062725 Fe\n0.165547 0.834453 0.937275 Fe\n0.165547 0.834453 0.562725 Fe\n0.834453 0.165547 0.437275 Fe\n0.269036 0.730964 0.250000 Si\n0.730964 0.269036 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"Fe",
"Si",
"C"
],
"chemical_system": "C-Fe-Si-Y",
"density": 6.06188825392541,
"density_atomic": 0.07583454532284091,
"volume": 131.866024348511,
"volume_molar": 7.941157600883205,
"formula_full": "Y2 Fe4 Si2 C2",
"formula_reduced": "YFe2SiC",
"formula_anonymous": "ABCD2",
"energy": -81.17157265,
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"spacegroup": 63
},
{
"id": "mp-557687",
"created_at": "2022-09-04T14:47:18.746139Z",
"structure_string": "Tl4 H4 C4 O8\n1.0\n6.071086 0.000000 0.000000\n0.000000 7.096392 0.000000\n0.000000 0.000000 8.047215\nTl H C O\n4 4 4 8\ndirect\n0.781258 0.250000 0.500000 Tl\n0.218742 0.750000 0.500000 Tl\n0.718742 0.250000 0.000000 Tl\n0.281258 0.750000 0.000000 Tl\n0.750000 0.817982 0.250000 H\n0.250000 0.182018 0.750000 H\n0.750000 0.682018 0.750000 H\n0.250000 0.317982 0.250000 H\n0.250000 0.161007 0.250000 C\n0.750000 0.838993 0.750000 C\n0.250000 0.338993 0.750000 C\n0.750000 0.661007 0.250000 C\n0.910696 0.578501 0.320417 O\n0.410696 0.421499 0.820417 O\n0.410696 0.078501 0.179583 O\n0.589304 0.921499 0.820417 O\n0.089304 0.078501 0.320417 O\n0.089304 0.421499 0.679583 O\n0.589304 0.578501 0.179583 O\n0.910696 0.921499 0.679583 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"C",
"O"
],
"chemical_system": "C-H-O-Tl",
"density": 4.778122054053189,
"density_atomic": 0.05768732600374902,
"volume": 346.69660366473266,
"volume_molar": 10.439278741414759,
"formula_full": "Tl4 H4 C4 O8",
"formula_reduced": "TlHCO2",
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"energy": -123.15204351,
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"updated_at": "2021-11-28T01:38:04.320000Z",
"spacegroup": 52
},
{
"id": "mp-1227116",
"created_at": "2022-09-04T14:47:16.361897Z",
"structure_string": "Ca1 Fe1 Si2 Rh1\n1.0\n-2.037079 2.037079 4.895610\n2.037079 -2.037079 4.895610\n2.037079 2.037079 -4.895610\nCa Fe Si Rh\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 Fe\n0.631911 0.631911 0.000000 Si\n0.368089 0.368089 0.000000 Si\n0.250000 0.750000 0.500000 Rh\n",
"nsites": 5,
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],
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"density": 5.210817684299439,
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"volume": 81.26107213255823,
"volume_molar": 9.787312293815582,
"formula_full": "Ca1 Fe1 Si2 Rh1",
"formula_reduced": "CaFeSi2Rh",
"formula_anonymous": "ABCD2",
"energy": -32.05796339,
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"updated_at": "2021-11-28T01:38:04.523000Z",
"spacegroup": 119
},
{
"id": "mp-1218297",
"created_at": "2022-09-04T14:47:20.155558Z",
"structure_string": "Sr2 Fe2 O4 F2\n1.0\n3.931479 4.029511 0.000000\n-3.931479 4.029511 0.000000\n0.000000 4.005568 4.055267\nSr Fe O F\n2 2 4 2\ndirect\n0.253938 0.253938 0.511979 Sr\n0.746062 0.746062 0.488021 Sr\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.688065 0.688065 0.093846 O\n0.311935 0.311935 0.906154 O\n0.231603 0.768397 0.000000 O\n0.768397 0.231603 0.000000 O\n0.799864 0.200136 0.500000 F\n0.200136 0.799864 0.500000 F\n",
"nsites": 10,
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"elements": [
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"volume": 128.48657577542278,
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"formula_full": "Sr2 Fe2 O4 F2",
"formula_reduced": "SrFeO2F",
"formula_anonymous": "ABCD2",
"energy": -70.12030452,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:05.770000Z",
"spacegroup": 12
}
]
}