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{
"id": "mp-1074613",
"created_at": "2022-09-04T14:42:13.229259Z",
"structure_string": "Mg8 Si4\n1.0\n5.882940 0.000000 0.000000\n2.408225 5.477699 0.000000\n1.282039 2.234751 7.376695\nMg Si\n8 4\ndirect\n0.515777 0.004656 0.344588 Mg\n0.845126 0.606073 0.678008 Mg\n0.195946 0.074590 0.689414 Mg\n0.908163 0.869143 0.022664 Mg\n0.667105 0.155292 0.674178 Mg\n0.033299 0.953131 0.353441 Mg\n0.577256 0.507337 0.293896 Mg\n0.434728 0.447843 0.968777 Mg\n0.989531 0.333787 0.039870 Si\n0.082177 0.446893 0.316562 Si\n0.357549 0.631959 0.605147 Si\n0.392874 0.969767 0.013563 Si\n",
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{
"id": "mp-1227733",
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"updated_at": "2021-11-28T01:38:16.021000Z",
"spacegroup": 166
},
{
"id": "mp-4228",
"created_at": "2022-09-04T14:41:33.896025Z",
"structure_string": "Nd1 Co2 Si2\n1.0\n-1.970644 1.970644 4.999022\n1.970644 -1.970644 4.999022\n1.970644 1.970644 -4.999022\nNd Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.632906 0.632906 0.000000 Si\n0.367094 0.367094 0.000000 Si\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Co-Nd-Si",
"density": 6.80606706842132,
"density_atomic": 0.06438854542576257,
"volume": 77.65356348614523,
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"formula_full": "Nd1 Co2 Si2",
"formula_reduced": "Nd(CoSi)2",
"formula_anonymous": "AB2C2",
"energy": -33.50184694,
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"updated_at": "2021-11-28T01:35:27.978000Z",
"spacegroup": 139
},
{
"id": "mp-1245680",
"created_at": "2022-09-04T14:47:13.666234Z",
"structure_string": "Cu6 As2\n1.0\n4.341486 0.000000 0.000000\n0.000000 4.622823 0.000000\n0.000000 0.000000 5.296661\nCu As\n6 2\ndirect\n0.000000 0.996325 0.500000 Cu\n0.500000 0.336675 0.000000 Cu\n0.000000 0.504889 0.251420 Cu\n0.000000 0.504889 0.748580 Cu\n0.500000 0.828111 0.248580 Cu\n0.500000 0.828111 0.751420 Cu\n0.000000 0.996192 0.000000 As\n0.500000 0.336808 0.500000 As\n",
"nsites": 8,
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"elements": [
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"chemical_system": "As-Cu",
"density": 8.296468160694632,
"density_atomic": 0.07525617464678716,
"volume": 106.30356960804592,
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"formula_full": "Cu6 As2",
"formula_reduced": "Cu3As",
"formula_anonymous": "AB3",
"energy": -33.50104364,
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"updated_at": "2021-11-28T01:37:53.558000Z",
"spacegroup": 59
},
{
"id": "mp-1022050",
"created_at": "2022-09-04T14:44:16.781978Z",
"structure_string": "Mg12 Ga2 Cu2\n1.0\n4.904045 0.000000 0.000000\n0.000000 6.103747 0.000000\n0.000000 0.000000 10.627894\nMg Ga Cu\n12 2 2\ndirect\n0.000000 0.746453 0.086249 Mg\n0.000000 0.253547 0.086249 Mg\n0.000000 0.000000 0.333003 Mg\n0.500000 0.258918 0.411301 Mg\n0.500000 0.741082 0.411301 Mg\n0.500000 0.000000 0.167524 Mg\n0.000000 0.246453 0.586249 Mg\n0.000000 0.753547 0.586249 Mg\n0.000000 0.500000 0.833003 Mg\n0.500000 0.758918 0.911301 Mg\n0.500000 0.241082 0.911301 Mg\n0.500000 0.500000 0.667524 Mg\n0.500000 0.500000 0.169432 Ga\n0.500000 0.000000 0.669432 Ga\n0.000000 0.500000 0.334942 Cu\n0.000000 0.000000 0.834942 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cu-Ga-Mg",
"density": 2.9136621269674334,
"density_atomic": 0.05029465089231439,
"volume": 318.1252820356088,
"volume_molar": 11.973720173332097,
"formula_full": "Mg12 Ga2 Cu2",
"formula_reduced": "Mg6GaCu",
"formula_anonymous": "ABC6",
"energy": -33.5010234,
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"updated_at": "2021-11-28T01:36:27.855000Z",
"spacegroup": 38
},
{
"id": "mp-567776",
"created_at": "2022-09-04T14:41:49.767165Z",
"structure_string": "Cs2 Ag1 Au1 Cl6\n1.0\n-3.727782 3.727782 5.716121\n3.727782 -3.727782 5.716121\n3.727782 3.727782 -5.716121\nCs Ag Au Cl\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Cs\n0.250000 0.750000 0.500000 Cs\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Au\n0.289920 0.289920 0.000000 Cl\n0.776117 0.223883 0.000000 Cl\n0.223883 0.776117 0.000000 Cl\n0.776117 0.776117 0.552234 Cl\n0.710080 0.710080 0.000000 Cl\n0.223883 0.223883 0.447766 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ag",
"Au",
"Cl"
],
"chemical_system": "Ag-Au-Cl-Cs",
"density": 4.094021383970185,
"density_atomic": 0.031472959384386996,
"volume": 317.7330697716583,
"volume_molar": 19.13433270271827,
"formula_full": "Cs2 Ag1 Au1 Cl6",
"formula_reduced": "Cs2AgAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -33.49867614,
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"updated_at": "2021-11-28T01:35:24.993000Z",
"spacegroup": 139
},
{
"id": "mp-1181856",
"created_at": "2022-09-04T14:47:17.413237Z",
"structure_string": "Fe1 Bi1 O3\n1.0\n5.139154 4.714420 4.797660\n-0.985327 3.734081 3.757303\n-2.588764 -4.647643 -0.127584\nFe Bi O\n1 1 3\ndirect\n0.699645 0.859050 0.000000 Fe\n0.197895 0.061188 0.000000 Bi\n0.613446 0.727357 0.518607 O\n0.094839 0.727357 0.481393 O\n0.411574 0.133748 0.000000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.757187853758022,
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"volume": 109.19388191578324,
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"formula_full": "Fe1 Bi1 O3",
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"updated_at": "2021-11-28T01:38:05.830000Z",
"spacegroup": 8
},
{
"id": "mp-1219188",
"created_at": "2022-09-04T14:44:24.609223Z",
"structure_string": "Sm2 Ni1 Ge3\n1.0\n0.000000 0.000000 -4.163993\n-2.110998 -3.656140 0.000000\n-6.189391 3.573229 0.000000\nSm Ni Ge\n2 1 3\ndirect\n0.000000 0.999914 0.003416 Sm\n0.000000 0.499905 0.498795 Sm\n0.500000 0.000030 0.323528 Ni\n0.500000 0.499992 0.838721 Ge\n0.500000 0.500010 0.189833 Ge\n0.500000 0.999949 0.645708 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"density": 7.6305618920991645,
"density_atomic": 0.04775644486322105,
"volume": 125.63749284907124,
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"formula_full": "Sm2 Ni1 Ge3",
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"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:36:33.908000Z",
"spacegroup": 25
},
{
"id": "mp-1099081",
"created_at": "2022-09-04T14:43:40.447460Z",
"structure_string": "Ce1 Mg14 Ni1\n1.0\n3.001841 -5.837448 0.000000\n3.001841 5.837448 0.000000\n0.000000 0.000000 10.194978\nCe Mg Ni\n1 14 1\ndirect\n0.312631 0.687369 0.500000 Ce\n0.828670 0.171330 0.000000 Mg\n0.333028 0.666972 0.000000 Mg\n0.295726 0.174558 0.500000 Mg\n0.333678 0.173965 0.000000 Mg\n0.825442 0.704274 0.500000 Mg\n0.826035 0.666322 0.000000 Mg\n0.170691 0.324753 0.249300 Mg\n0.170691 0.324753 0.750700 Mg\n0.675247 0.829309 0.249300 Mg\n0.675247 0.829309 0.750700 Mg\n0.685860 0.314140 0.287116 Mg\n0.685860 0.314140 0.712884 Mg\n0.167422 0.832578 0.235466 Mg\n0.167422 0.832578 0.764534 Mg\n0.846355 0.153645 0.500000 Ni\n",
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{
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"structure_string": "In4 S4\n1.0\n4.010446 0.000000 0.000000\n0.000000 4.753674 0.000000\n0.000000 0.000000 10.725346\nIn S\n4 4\ndirect\n0.500000 0.374413 0.620031 In\n0.500000 0.625587 0.379969 In\n0.000000 0.874413 0.879969 In\n0.000000 0.125587 0.120031 In\n0.500000 0.539855 0.845851 S\n0.500000 0.460145 0.154149 S\n0.000000 0.039855 0.654149 S\n0.000000 0.960145 0.345851 S\n",
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"formula_full": "In4 S4",
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{
"id": "mp-1112142",
"created_at": "2022-09-04T14:48:16.485800Z",
"structure_string": "Cs2 Na1 Sb1 Br6\n1.0\n0.000000 5.776707 5.776707\n5.776707 0.000000 5.776707\n5.776707 5.776707 0.000000\nCs Na Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.755790 0.244210 0.244210 Br\n0.244210 0.244210 0.755790 Br\n0.244210 0.755790 0.755790 Br\n0.244210 0.755790 0.244210 Br\n0.755790 0.244210 0.755790 Br\n0.755790 0.755790 0.244210 Br\n",
"nsites": 10,
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"volume": 385.54139682606575,
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"formula_full": "Cs2 Na1 Sb1 Br6",
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{
"id": "mp-546973",
"created_at": "2022-09-04T14:44:02.535747Z",
"structure_string": "Sr1 Sn1 O3\n1.0\n4.114859 0.000000 0.000000\n0.000000 4.114859 0.000000\n0.000000 0.000000 4.114859\nSr Sn O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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}
]
}