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{
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{
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{
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{
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{
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"structure_string": "Rb20\n1.0\n12.299084 0.000000 0.000000\n0.000000 12.299084 0.000000\n0.000000 0.000000 12.299084\nRb\n20\ndirect\n0.875000 0.702783 0.047217 Rb\n0.062768 0.062768 0.062768 Rb\n0.202783 0.452783 0.125000 Rb\n0.812768 0.312768 0.187232 Rb\n0.452783 0.125000 0.202783 Rb\n0.547217 0.625000 0.297217 Rb\n0.187232 0.812768 0.312768 Rb\n0.797217 0.952783 0.375000 Rb\n0.937232 0.562768 0.437232 Rb\n0.125000 0.202783 0.452783 Rb\n0.625000 0.297217 0.547217 Rb\n0.437232 0.937232 0.562768 Rb\n0.297217 0.547217 0.625000 Rb\n0.687232 0.687232 0.687232 Rb\n0.047217 0.875000 0.702783 Rb\n0.952783 0.375000 0.797217 Rb\n0.312768 0.187232 0.812768 Rb\n0.702783 0.047217 0.875000 Rb\n0.562768 0.437232 0.937232 Rb\n0.375000 0.797217 0.952783 Rb\n",
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{
"id": "mp-761137",
"created_at": "2022-09-04T14:42:38.156450Z",
"structure_string": "Li10 Ti3 Mn5 O16\n1.0\n6.031948 0.000000 0.000000\n-2.991744 5.455428 0.000000\n-0.027121 -0.359578 10.102330\nLi Ti Mn O\n10 3 5 16\ndirect\n0.819043 0.629134 0.561618 Li\n0.420626 0.257642 0.546901 Li\n0.684238 0.358714 0.777954 Li\n0.177935 0.813838 0.076576 Li\n0.857737 0.253895 0.546801 Li\n0.356684 0.697686 0.269013 Li\n0.645713 0.812049 0.075069 Li\n0.237489 0.459571 0.052846 Li\n0.025120 0.044890 0.991150 Li\n0.007437 0.988235 0.485839 Li\n0.835359 0.654291 0.290365 Ti\n0.163015 0.845603 0.791585 Ti\n0.669571 0.865173 0.780870 Ti\n0.655487 0.300385 0.035925 Mn\n0.343048 0.671445 0.520064 Mn\n0.340426 0.171812 0.285798 Mn\n0.848004 0.171246 0.285848 Mn\n0.188017 0.356954 0.780161 Mn\n0.982979 0.953640 0.170532 O\n0.876619 0.728213 0.897138 O\n0.521108 0.504213 0.165215 O\n0.692642 0.365077 0.409983 O\n0.996413 0.502477 0.163882 O\n0.332974 0.162935 0.896010 O\n0.506726 0.999518 0.162617 O\n0.145716 0.808886 0.398399 O\n0.840001 0.164892 0.894072 O\n0.513067 0.001162 0.672847 O\n0.684783 0.809545 0.401424 O\n0.030202 0.547898 0.674777 O\n0.367666 0.717878 0.896657 O\n0.532385 0.547523 0.675611 O\n0.163197 0.305301 0.434151 O\n0.996872 0.981650 0.675002 O\n",
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{
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"structure_string": "Li2 Mg1 Ag1\n1.0\n-5.583944 5.604012 7.886966\n5.583944 -5.604012 7.886966\n5.583944 5.604012 -7.886966\nLi Mg Ag\n2 1 1\ndirect\n0.271065 0.000000 0.271065 Li\n0.728935 0.000000 0.728935 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Ag\n",
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{
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"structure_string": "Li3 Co4 Sb1 O8\n1.0\n3.080277 5.154714 0.000000\n-3.080277 5.154714 0.000000\n0.000000 3.608565 5.015089\nLi Co Sb O\n3 4 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Sb\n0.740214 0.740214 0.755258 O\n0.271078 0.736655 0.228458 O\n0.736655 0.271078 0.228458 O\n0.259786 0.259786 0.244742 O\n0.250058 0.250058 0.730781 O\n0.728922 0.263345 0.771542 O\n0.263345 0.728922 0.771542 O\n0.749942 0.749942 0.269219 O\n",
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{
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{
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.66938038,
"band_gap": 1.9079,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.570000Z",
"spacegroup": 12
}
]
}