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{
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{
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"structure_string": "Li4 Mn4 O12\n1.0\n5.021823 0.000000 0.000000\n0.000000 5.154043 0.000000\n0.000000 0.000000 7.076345\nLi Mn O\n4 4 12\ndirect\n0.999799 0.054606 0.249999 Li\n0.499799 0.445394 0.750000 Li\n0.500201 0.554607 0.249999 Li\n0.000201 0.945395 0.750000 Li\n0.500000 0.000000 0.000000 Mn\n0.000000 0.499999 0.000000 Mn\n0.000000 0.499999 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.871402 0.552667 0.750000 O\n0.371402 0.947335 0.249999 O\n0.628598 0.052666 0.750000 O\n0.128598 0.447334 0.249999 O\n0.676914 0.316757 0.430743 O\n0.176914 0.183244 0.569258 O\n0.823086 0.816756 0.069258 O\n0.323086 0.683243 0.930742 O\n0.676914 0.316757 0.069258 O\n0.176914 0.183244 0.930742 O\n0.323086 0.683243 0.569258 O\n0.823086 0.816756 0.430743 O\n",
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{
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"created_at": "2022-09-04T14:41:05.819558Z",
"structure_string": "Ti2 Al2 O6\n1.0\n1.590167 -2.754249 0.000000\n1.590167 2.754249 0.000000\n0.000000 0.000000 12.059897\nTi Al O\n2 2 6\ndirect\n0.666667 0.333333 0.750000 Ti\n0.333333 0.666667 0.250000 Ti\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.424447 O\n0.666667 0.333333 0.924447 O\n0.666667 0.333333 0.575553 O\n0.333333 0.666667 0.075553 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
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{
"id": "mp-1106215",
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"structure_string": "Ti4 Pb4 O12\n1.0\n0.000000 0.000000 -3.804741\n-6.363944 -6.363944 -1.902370\n-6.363944 6.363944 -1.902370\nTi Pb O\n4 4 12\ndirect\n0.356915 0.675232 0.610939 Ti\n0.643085 0.324768 0.389061 Ti\n0.967853 0.389061 0.675232 Ti\n0.032147 0.610939 0.324768 Ti\n0.350492 0.979038 0.319977 Pb\n0.649508 0.020962 0.680023 Pb\n0.670470 0.680023 0.979038 Pb\n0.329530 0.319977 0.020962 Pb\n0.470533 0.425771 0.633163 O\n0.529467 0.574229 0.366837 O\n0.103696 0.366837 0.425771 O\n0.896304 0.633163 0.574229 O\n0.241786 0.711221 0.805207 O\n0.758214 0.288779 0.194793 O\n0.046993 0.194793 0.711221 O\n0.953007 0.805207 0.288779 O\n0.289060 0.874020 0.547860 O\n0.710940 0.125980 0.452140 O\n0.836920 0.452140 0.874020 O\n0.163080 0.547860 0.125980 O\n",
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{
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"structure_string": "Ho1 Ru3 C1\n1.0\n4.154302 0.000000 0.000000\n0.000000 4.154302 0.000000\n0.000000 0.000000 4.154302\nHo Ru C\n1 3 1\ndirect\n0.500000 0.500000 0.500000 Ho\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 C\n",
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{
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"structure_string": "Li2 I2 O6\n1.0\n2.770007 -4.797793 0.000000\n2.770007 4.797793 0.000000\n0.000000 0.000000 5.282965\nLi I O\n2 2 6\ndirect\n0.000000 0.000000 0.077643 Li\n0.000000 0.000000 0.577643 Li\n0.666667 0.333333 0.498527 I\n0.333333 0.666667 0.998527 I\n0.749243 0.659588 0.338177 O\n0.250757 0.340412 0.838177 O\n0.089655 0.749243 0.838177 O\n0.340412 0.089655 0.338177 O\n0.659588 0.910345 0.838177 O\n0.910345 0.250757 0.338177 O\n",
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{
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{
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"formula_full": "Hf2 Sn2 O6",
"formula_reduced": "HfSnO3",
"formula_anonymous": "ABC3",
"energy": -87.57209739000001,
"energy_per_atom": -8.757209739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.45009739,
"band_gap": 2.3676000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.117000Z",
"spacegroup": 148
}
]
}