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{
"id": "mp-1394379",
"created_at": "2022-09-04T14:43:49.834258Z",
"structure_string": "La2 Cr1 O6\n1.0\n4.539660 -2.846838 0.000000\n4.539660 2.846838 0.000000\n2.754397 0.000000 4.596335\nLa Cr O\n2 1 6\ndirect\n0.745449 0.745449 0.745449 La\n0.254551 0.254551 0.254551 La\n0.000000 0.000000 0.000000 Cr\n0.789560 0.311486 0.145530 O\n0.145530 0.789560 0.311486 O\n0.311486 0.145530 0.789560 O\n0.210440 0.688514 0.854470 O\n0.688514 0.854470 0.210440 O\n0.854470 0.210440 0.688514 O\n",
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{
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{
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"formula_full": "Th2 Mn2 Al2",
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{
"id": "mp-1067744",
"created_at": "2022-09-04T14:47:41.932887Z",
"structure_string": "Y1 Tl1 Se2\n1.0\n7.900790 -2.095959 0.000000\n7.900790 2.095959 0.000000\n7.344764 0.000000 3.587473\nY Tl Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Tl\n0.765347 0.765347 0.765347 Se\n0.234653 0.234653 0.234653 Se\n",
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"spacegroup": 166
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{
"id": "mp-28629",
"created_at": "2022-09-04T14:46:53.151051Z",
"structure_string": "Ta5 B6\n1.0\n1.579672 -11.371602 0.000000\n1.579672 11.371602 0.000000\n0.000000 0.000000 3.307158\nTa B\n5 6\ndirect\n0.194505 0.805495 0.500000 Ta\n0.805495 0.194505 0.500000 Ta\n0.385728 0.614272 0.000000 Ta\n0.614272 0.385728 0.000000 Ta\n0.000000 0.000000 0.000000 Ta\n0.460290 0.539710 0.500000 B\n0.539710 0.460290 0.500000 B\n0.273132 0.726868 0.000000 B\n0.726868 0.273132 0.000000 B\n0.082312 0.917688 0.500000 B\n0.917688 0.082312 0.500000 B\n",
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"elements": [
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"volume": 118.81561246463674,
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"formula_full": "Ta5 B6",
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{
"id": "mp-1094643",
"created_at": "2022-09-04T14:48:11.471803Z",
"structure_string": "Mg3 Ga3\n1.0\n1.611558 5.600718 0.000000\n-1.611558 5.600718 0.000000\n0.000000 1.743683 6.581985\nMg Ga\n3 3\ndirect\n0.992354 0.992354 0.023842 Mg\n0.949202 0.949202 0.591060 Mg\n0.670509 0.670509 0.665802 Mg\n0.620962 0.620962 0.271832 Ga\n0.326298 0.326298 0.331070 Ga\n0.274008 0.274008 0.949727 Ga\n",
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"density": 3.942312257708137,
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"volume": 118.81643853729267,
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"formula_full": "Mg3 Ga3",
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"updated_at": "2021-11-28T01:38:33.076000Z",
"spacegroup": 8
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{
"id": "mp-1216073",
"created_at": "2022-09-04T14:39:45.909864Z",
"structure_string": "Y2 Ni1 Ge3\n1.0\n0.000000 0.000000 -4.041494\n-2.093403 -3.626269 0.000000\n-6.080688 3.511080 0.000000\nY Ni Ge\n2 1 3\ndirect\n0.000000 0.999955 0.005123 Y\n0.000000 0.499944 0.498467 Y\n0.500000 0.999975 0.322276 Ni\n0.500000 0.499962 0.837921 Ge\n0.500000 0.500003 0.189839 Ge\n0.500000 0.999960 0.646374 Ge\n",
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"Ni",
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"density": 6.350639717894066,
"density_atomic": 0.05049603947108716,
"volume": 118.82119989698317,
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"formula_full": "Y2 Ni1 Ge3",
"formula_reduced": "Y2NiGe3",
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"energy": -36.86573039,
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{
"id": "mp-1185148",
"created_at": "2022-09-04T14:42:59.250316Z",
"structure_string": "K1 Cl3\n1.0\n-2.047328 2.047328 7.086963\n2.047328 -2.047328 7.086963\n2.047328 2.047328 -7.086963\nK Cl\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Cl\n0.250000 0.750000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n",
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"elements": [
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"density": 2.032776402422387,
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"volume": 118.82149403364015,
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"formula_full": "K1 Cl3",
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"updated_at": "2021-11-28T01:35:55.704000Z",
"spacegroup": 139
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{
"id": "mp-1225707",
"created_at": "2022-09-04T14:47:34.618146Z",
"structure_string": "Cu1 Sb1 Te2\n1.0\n-2.180632 -3.776967 0.000000\n2.180632 -3.776967 0.000000\n0.000000 -2.517978 7.213421\nCu Sb Te\n1 1 2\ndirect\n0.418500 0.418500 0.744501 Cu\n0.779949 0.779949 0.660152 Sb\n0.204269 0.204269 0.387193 Te\n0.622282 0.622282 0.133153 Te\n",
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"formula_full": "Cu1 Sb1 Te2",
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{
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"structure_string": "Na4 C1 O4\n1.0\n2.656141 4.587660 0.000000\n-2.656141 4.587660 0.000000\n0.000000 2.458828 4.875693\nNa C O\n4 1 4\ndirect\n0.746869 0.935021 0.533030 Na\n0.064979 0.253131 0.466970 Na\n0.488463 0.776623 0.113096 Na\n0.223377 0.511537 0.886904 Na\n0.775158 0.224842 0.000000 C\n0.843331 0.990432 0.888554 O\n0.009568 0.156669 0.111446 O\n0.729792 0.499076 0.787132 O\n0.500924 0.270208 0.212868 O\n",
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{
"id": "mp-1223436",
"created_at": "2022-09-04T14:41:52.632004Z",
"structure_string": "K1 Bi1 Se2\n1.0\n4.428959 0.000000 0.000000\n0.000000 4.428959 0.000000\n0.000000 0.000000 6.057742\nK Bi Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
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{
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"structure_string": "K1 Na2 Sb1\n1.0\n0.000000 3.902076 3.902076\n3.902076 0.000000 3.902076\n3.902076 3.902076 0.000000\nK Na Sb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Sb\n",
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"formula_full": "K1 Na2 Sb1",
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]
}