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{
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{
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{
"id": "mp-662566",
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"structure_string": "Ca16 Al24 S4 O64\n1.0\n9.283503 0.000000 0.000000\n0.000000 13.115671 0.000000\n0.000000 0.000000 13.135612\nCa Al S O\n16 24 4 64\ndirect\n0.200731 0.537278 0.743954 Ca\n0.162511 0.060195 0.249731 Ca\n0.233440 0.743317 0.489954 Ca\n0.700731 0.537278 0.256046 Ca\n0.162511 0.939805 0.750269 Ca\n0.662511 0.060195 0.750269 Ca\n0.733440 0.256683 0.489954 Ca\n0.302034 0.746569 0.060964 Ca\n0.302034 0.253431 0.939036 Ca\n0.700731 0.462722 0.743954 Ca\n0.802034 0.746569 0.939036 Ca\n0.802034 0.253431 0.060964 Ca\n0.662511 0.939805 0.249731 Ca\n0.233440 0.256683 0.510046 Ca\n0.200731 0.462722 0.256046 Ca\n0.733440 0.743317 0.510046 Ca\n0.700613 0.000000 0.500000 Al\n0.455591 0.879467 0.628343 Al\n0.200613 0.000000 0.500000 Al\n0.994407 0.626838 0.121696 Al\n0.478813 0.123587 0.121193 Al\n0.978813 0.876413 0.121193 Al\n0.455591 0.120533 0.371657 Al\n0.228714 0.000000 0.000000 Al\n0.727579 0.500000 0.500000 Al\n0.478813 0.876413 0.878807 Al\n0.978813 0.123587 0.878807 Al\n0.478048 0.369923 0.370970 Al\n0.955591 0.879467 0.371657 Al\n0.955591 0.120533 0.628343 Al\n0.994407 0.373162 0.878304 Al\n0.728714 0.000000 0.000000 Al\n0.978048 0.369923 0.629030 Al\n0.478048 0.630077 0.629030 Al\n0.227579 0.500000 0.500000 Al\n0.494407 0.373162 0.121696 Al\n0.744411 0.500000 0.000000 Al\n0.244411 0.500000 0.000000 Al\n0.978048 0.630077 0.370970 Al\n0.494407 0.626838 0.878304 Al\n0.467937 0.264621 0.734043 S\n0.967937 0.735379 0.734043 S\n0.967937 0.264621 0.265957 S\n0.467937 0.735379 0.265957 S\n0.842140 0.392693 0.956047 O\n0.624629 0.963052 0.892144 O\n0.011858 0.243719 0.591857 O\n0.053959 0.246637 0.902671 O\n0.511858 0.243719 0.408143 O\n0.831387 0.891341 0.036404 O\n0.135169 0.437201 0.598041 O\n0.436310 0.597906 0.754357 O\n0.436310 0.402094 0.245643 O\n0.124629 0.036948 0.892144 O\n0.370386 0.763139 0.349645 O\n0.797139 0.897890 0.444818 O\n0.135169 0.562799 0.401959 O\n0.402126 0.895885 0.756384 O\n0.331387 0.108659 0.036404 O\n0.297139 0.102110 0.444818 O\n0.599210 0.036720 0.392245 O\n0.553959 0.753363 0.902671 O\n0.797139 0.102110 0.555182 O\n0.553959 0.246637 0.097329 O\n0.902126 0.104115 0.756384 O\n0.319678 0.404410 0.435069 O\n0.099210 0.963280 0.392245 O\n0.319678 0.595590 0.564931 O\n0.474039 0.823373 0.191539 O\n0.402126 0.104115 0.243616 O\n0.342140 0.392693 0.043953 O\n0.819678 0.595590 0.435069 O\n0.145821 0.547049 0.104856 O\n0.011858 0.756281 0.408143 O\n0.116868 0.715480 0.694728 O\n0.099210 0.036720 0.607755 O\n0.414789 0.355483 0.790969 O\n0.974039 0.176627 0.191539 O\n0.616868 0.284520 0.694728 O\n0.145821 0.452951 0.895144 O\n0.635169 0.437201 0.401959 O\n0.124629 0.963052 0.107856 O\n0.914789 0.355483 0.209031 O\n0.414789 0.644517 0.209031 O\n0.870386 0.236861 0.349645 O\n0.331387 0.891341 0.963596 O\n0.902126 0.895885 0.243616 O\n0.297139 0.897890 0.555182 O\n0.936310 0.402094 0.754357 O\n0.116868 0.284520 0.305272 O\n0.053959 0.753363 0.097329 O\n0.936310 0.597906 0.245643 O\n0.914789 0.644517 0.790969 O\n0.624629 0.036948 0.107856 O\n0.645821 0.452951 0.104856 O\n0.511858 0.756281 0.591857 O\n0.645821 0.547049 0.895144 O\n0.974039 0.823373 0.808461 O\n0.474039 0.176627 0.808461 O\n0.342140 0.607307 0.956047 O\n0.842140 0.607307 0.043953 O\n0.616868 0.715480 0.305272 O\n0.635169 0.562799 0.598041 O\n0.870386 0.763139 0.650355 O\n0.831387 0.108659 0.963596 O\n0.819678 0.404410 0.564931 O\n0.599210 0.963280 0.607755 O\n0.370386 0.236861 0.650355 O\n",
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{
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"structure_string": "Li21 Co8 O18\n1.0\n7.693323 0.000000 0.000000\n3.822924 6.799284 0.000000\n2.101733 1.644518 9.361072\nLi Co O\n21 8 18\ndirect\n0.030074 0.161973 0.132202 Li\n0.894364 0.614773 0.095340 Li\n0.418372 0.919640 0.133705 Li\n0.260598 0.335276 0.158002 Li\n0.174967 0.869171 0.345997 Li\n0.155345 0.713768 0.151692 Li\n0.528588 0.623426 0.392975 Li\n0.416939 0.077062 0.380125 Li\n0.301096 0.466683 0.376952 Li\n0.677720 0.186194 0.384680 Li\n0.332746 0.821287 0.604887 Li\n0.705362 0.538699 0.622533 Li\n0.587387 0.931218 0.623456 Li\n0.470340 0.378666 0.610091 Li\n0.846060 0.124466 0.630759 Li\n0.844916 0.314826 0.853390 Li\n0.733620 0.677612 0.846643 Li\n0.493773 0.115460 0.888633 Li\n0.788915 0.053871 0.855311 Li\n0.094789 0.385074 0.905232 Li\n0.029570 0.786163 0.843657 Li\n0.030297 0.668334 0.623631 Co\n0.838076 0.752723 0.369388 Co\n0.179223 0.235764 0.634136 Co\n0.271444 0.964916 0.852936 Co\n0.581516 0.475505 0.118253 Co\n0.716527 0.036763 0.144298 Co\n0.981096 0.311127 0.374016 Co\n0.408222 0.531276 0.878145 Co\n0.710645 0.904649 0.019907 O\n0.392798 0.680168 0.223715 O\n0.200345 0.115187 0.285519 O\n0.515241 0.258711 0.224787 O\n0.049626 0.532519 0.288743 O\n0.922598 0.957817 0.263567 O\n0.739162 0.346614 0.475049 O\n0.595025 0.795005 0.468821 O\n0.418413 0.206377 0.529618 O\n0.265483 0.661812 0.525154 O\n0.035933 0.052953 0.766690 O\n0.945442 0.471017 0.712377 O\n0.484345 0.733603 0.773880 O\n0.815033 0.880836 0.714780 O\n0.596696 0.312418 0.791568 O\n0.261478 0.106417 0.981697 O\n0.835783 0.435856 0.018871 O\n0.170440 0.562193 0.984928 O\n",
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{
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{
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -575.00944798,
"band_gap": 4.5412,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.49e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.569000Z",
"spacegroup": 7
}
]
}