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{
"id": "mp-1183044",
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{
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"formula_full": "Tl4 Cu4 Cl12",
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{
"id": "mp-1392353",
"created_at": "2022-09-04T14:45:34.213641Z",
"structure_string": "Al2 Bi2 O6\n1.0\n1.821381 -3.154725 0.000000\n1.821381 3.154725 0.000000\n0.000000 0.000000 12.876102\nAl Bi O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.750000 Bi\n0.333333 0.666667 0.250000 Bi\n0.333333 0.666667 0.438303 O\n0.666667 0.333333 0.938303 O\n0.666667 0.333333 0.561697 O\n0.333333 0.666667 0.061697 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
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"spacegroup": 194
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{
"id": "mp-1227995",
"created_at": "2022-09-04T14:45:40.314793Z",
"structure_string": "Ba1 In3 Pt1\n1.0\n-2.447970 2.447970 5.793008\n2.447970 -2.447970 5.793008\n2.447970 2.447970 -5.793008\nBa In Pt\n1 3 1\ndirect\n0.997351 0.997351 0.000000 Ba\n0.738439 0.238439 0.500000 In\n0.238439 0.738439 0.500000 In\n0.397580 0.397580 0.000000 In\n0.628191 0.628191 0.000000 Pt\n",
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{
"id": "mp-28166",
"created_at": "2022-09-04T14:45:40.814219Z",
"structure_string": "K3 Br1 O1\n1.0\n5.281323 0.000000 0.000000\n0.000000 5.281323 0.000000\n0.000000 0.000000 5.281323\nK Br O\n3 1 1\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "K3 Br1 O1",
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"updated_at": "2021-11-28T01:37:18.527000Z",
"spacegroup": 221
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{
"id": "mp-1213104",
"created_at": "2022-09-04T14:45:33.518758Z",
"structure_string": "Cs4 Sr4 Br12\n1.0\n8.254323 0.000000 0.000000\n0.000000 8.618996 0.000000\n0.000000 0.000000 11.875500\nCs Sr Br\n4 4 12\ndirect\n0.020009 0.436971 0.250000 Cs\n0.979991 0.563029 0.750000 Cs\n0.520009 0.063029 0.750000 Cs\n0.479991 0.936971 0.250000 Cs\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.297158 0.207376 0.043149 Br\n0.702842 0.792624 0.956851 Br\n0.797158 0.292624 0.956851 Br\n0.702842 0.792624 0.543149 Br\n0.202842 0.707376 0.043149 Br\n0.297158 0.207376 0.456851 Br\n0.202842 0.707376 0.456851 Br\n0.797158 0.292624 0.543149 Br\n0.584290 0.523068 0.250000 Br\n0.415710 0.476932 0.750000 Br\n0.084290 0.976932 0.750000 Br\n0.915710 0.023068 0.250000 Br\n",
"nsites": 20,
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"density": 3.618270263177396,
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"volume": 844.8702979099924,
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"formula_full": "Cs4 Sr4 Br12",
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"spacegroup": 62
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{
"id": "mp-676598",
"created_at": "2022-09-04T14:45:39.520269Z",
"structure_string": "Tl8 Pb8 Cl24\n1.0\n0.000000 8.480866 8.633910\n7.874981 0.000000 8.633910\n7.874981 8.480866 0.000000\nTl Pb Cl\n8 8 24\ndirect\n0.525748 0.155390 0.474252 Tl\n0.155390 0.525748 0.844610 Tl\n0.348702 0.649572 0.974915 Tl\n0.025085 0.973189 0.651298 Tl\n0.497350 0.995958 0.004042 Tl\n0.973189 0.025085 0.350428 Tl\n0.649572 0.348702 0.026811 Tl\n0.995958 0.497350 0.502650 Tl\n0.747206 0.747206 0.752794 Pb\n0.865751 0.865751 0.134249 Pb\n0.342160 0.638587 0.361413 Pb\n0.839327 0.492357 0.160673 Pb\n0.638587 0.342160 0.657840 Pb\n0.492357 0.839327 0.507643 Pb\n0.149671 0.149671 0.850329 Pb\n0.247206 0.247206 0.252794 Pb\n0.785221 0.839998 0.438674 Cl\n0.058999 0.699668 0.573242 Cl\n0.313469 0.313469 0.686531 Cl\n0.839998 0.785221 0.936108 Cl\n0.063892 0.561326 0.160002 Cl\n0.197401 0.814708 0.185292 Cl\n0.699668 0.058999 0.668091 Cl\n0.331909 0.426758 0.300332 Cl\n0.111032 0.890085 0.888968 Cl\n0.636600 0.384202 0.363400 Cl\n0.561326 0.063892 0.214779 Cl\n0.426758 0.331909 0.941001 Cl\n0.585784 0.655393 0.065561 Cl\n0.441446 0.919781 0.782165 Cl\n0.890085 0.111032 0.109915 Cl\n0.384202 0.636600 0.615798 Cl\n0.655393 0.585784 0.693262 Cl\n0.306738 0.934439 0.344607 Cl\n0.814708 0.197401 0.802599 Cl\n0.919781 0.441446 0.856608 Cl\n0.143392 0.217835 0.080219 Cl\n0.686666 0.686666 0.313334 Cl\n0.934439 0.306738 0.414216 Cl\n0.217835 0.143392 0.558554 Cl\n",
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{
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"structure_string": "U4 Co4 Se12\n1.0\n6.228020 0.000000 0.000000\n0.000000 7.165544 0.000000\n0.000000 0.000000 8.923090\nU Co Se\n4 4 12\ndirect\n0.427511 0.867967 0.250000 U\n0.072489 0.367967 0.250000 U\n0.572489 0.132033 0.750000 U\n0.927511 0.632033 0.750000 U\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.653708 0.536335 0.250000 Se\n0.846292 0.036335 0.250000 Se\n0.346292 0.463665 0.750000 Se\n0.153708 0.963665 0.750000 Se\n0.655901 0.820478 0.550995 Se\n0.844099 0.320478 0.949005 Se\n0.344099 0.179522 0.050995 Se\n0.155901 0.679522 0.449005 Se\n0.344099 0.179522 0.449005 Se\n0.155901 0.679522 0.050995 Se\n0.655901 0.820478 0.949005 Se\n0.844099 0.320478 0.550995 Se\n",
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{
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"structure_string": "Y6 Ga6 O18\n1.0\n3.066811 -5.311873 0.000000\n3.066811 5.311873 0.000000\n0.000000 0.000000 11.731544\nY Ga O\n6 6 18\ndirect\n0.666667 0.333333 0.230015 Y\n0.333333 0.666667 0.730015 Y\n0.666667 0.333333 0.730015 Y\n0.333333 0.666667 0.230015 Y\n0.000000 0.000000 0.770874 Y\n0.000000 0.000000 0.270874 Y\n0.665716 0.000000 0.496741 Ga\n0.665716 0.665716 0.996741 Ga\n0.000000 0.334284 0.996741 Ga\n0.000000 0.665716 0.496741 Ga\n0.334284 0.334284 0.496741 Ga\n0.334284 0.000000 0.996741 Ga\n0.666667 0.333333 0.015836 O\n0.333333 0.666667 0.515836 O\n0.666667 0.333333 0.515836 O\n0.333333 0.666667 0.015836 O\n0.000000 0.000000 0.974406 O\n0.000000 0.000000 0.474406 O\n0.358848 0.000000 0.835357 O\n0.358848 0.358848 0.335357 O\n0.000000 0.641152 0.335357 O\n0.000000 0.358848 0.835357 O\n0.641152 0.641152 0.835357 O\n0.641152 0.000000 0.335357 O\n0.307379 0.000000 0.159242 O\n0.307379 0.307379 0.659242 O\n0.000000 0.692621 0.659242 O\n0.000000 0.307379 0.159242 O\n0.692621 0.692621 0.159242 O\n0.692621 0.000000 0.659242 O\n",
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{
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"structure_string": "La4 Mn4 O12\n1.0\n-3.942207 3.941858 -0.000166\n-3.942208 -3.941860 -0.000144\n-3.941897 -0.000022 7.897627\nLa Mn O\n4 4 12\ndirect\n0.750004 0.750002 0.499996 La\n0.499935 0.500061 0.000009 La\n0.250002 0.250002 0.499997 La\n0.000060 0.999933 0.000007 La\n0.374173 0.874173 0.251642 Mn\n0.125831 0.625834 0.748352 Mn\n0.626180 0.126174 0.747607 Mn\n0.873827 0.373834 0.252350 Mn\n0.885694 0.385695 0.746752 O\n0.614289 0.114289 0.253265 O\n0.367540 0.867539 0.746800 O\n0.132462 0.632462 0.253218 O\n0.749972 0.249972 0.500061 O\n0.500973 0.000973 0.997927 O\n0.249955 0.749955 0.500091 O\n0.999117 0.499118 0.001893 O\n0.367575 0.385698 0.746740 O\n0.132427 0.114286 0.253277 O\n0.885699 0.867576 0.746740 O\n0.614285 0.632426 0.253277 O\n",
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{
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"structure_string": "Sm4 Gd4 S12\n1.0\n3.982478 0.000000 0.000000\n0.000000 7.414571 0.000000\n0.000000 0.000000 15.359406\nSm Gd S\n4 4 12\ndirect\n0.250000 0.142468 0.796171 Sm\n0.250000 0.642468 0.703829 Sm\n0.750000 0.857532 0.203829 Sm\n0.750000 0.357532 0.296171 Sm\n0.250000 0.767846 0.456720 Gd\n0.250000 0.267846 0.043280 Gd\n0.750000 0.232154 0.543280 Gd\n0.750000 0.732154 0.956720 Gd\n0.250000 0.148419 0.217441 S\n0.250000 0.648419 0.282559 S\n0.750000 0.851581 0.782559 S\n0.750000 0.351581 0.717441 S\n0.250000 0.010923 0.607167 S\n0.250000 0.510923 0.892833 S\n0.750000 0.989077 0.392833 S\n0.750000 0.489077 0.107167 S\n0.250000 0.374743 0.434357 S\n0.250000 0.874743 0.065643 S\n0.750000 0.625257 0.565643 S\n0.750000 0.125257 0.934357 S\n",
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"formula_full": "Sm4 Gd4 S12",
"formula_reduced": "SmGdS3",
"formula_anonymous": "ABC3",
"energy": -172.40147164,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.36547164,
"band_gap": 0.6825000000000001,
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"updated_at": "2021-11-28T01:37:07.081000Z",
"spacegroup": 62
},
{
"id": "mp-1184599",
"created_at": "2022-09-04T14:45:38.737515Z",
"structure_string": "Gd1 Zr1 O3\n1.0\n4.162337 0.000000 0.000000\n0.000000 4.162337 0.000000\n0.000000 0.000000 4.162337\nGd Zr O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Zr\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Zr",
"O"
],
"chemical_system": "Gd-O-Zr",
"density": 6.826865628840743,
"density_atomic": 0.06933592050231425,
"volume": 72.1126937347448,
"volume_molar": 8.685455845068066,
"formula_full": "Gd1 Zr1 O3",
"formula_reduced": "GdZrO3",
"formula_anonymous": "ABC3",
"energy": -53.868611560000005,
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"updated_at": "2021-11-28T01:37:05.984000Z",
"spacegroup": 221
}
]
}