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{
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"structure_string": "Li8 B16 H24 O40\n1.0\n8.387290 0.000000 0.000000\n0.000000 9.781456 0.000000\n0.000000 0.000000 9.970599\nLi B H O\n8 16 24 40\ndirect\n0.525853 0.831857 0.445691 Li\n0.025853 0.668143 0.054309 Li\n0.474147 0.831857 0.054309 Li\n0.974147 0.668143 0.445691 Li\n0.474147 0.168143 0.554309 Li\n0.974147 0.331857 0.945691 Li\n0.525853 0.168143 0.945691 Li\n0.025853 0.331857 0.554309 Li\n0.250000 0.750000 0.265306 B\n0.750000 0.750000 0.234694 B\n0.750000 0.250000 0.734694 B\n0.250000 0.250000 0.765306 B\n0.725149 0.539994 0.095986 B\n0.225149 0.960006 0.404014 B\n0.274851 0.539994 0.404014 B\n0.774851 0.960006 0.095986 B\n0.274851 0.460006 0.904014 B\n0.774851 0.039994 0.595986 B\n0.725149 0.460006 0.595986 B\n0.225149 0.039994 0.904014 B\n0.500000 0.607626 0.250000 B\n0.000000 0.892374 0.250000 B\n0.500000 0.392374 0.750000 B\n0.000000 0.107626 0.750000 B\n0.708651 0.406677 0.937946 H\n0.208651 0.093323 0.562054 H\n0.291349 0.406677 0.562054 H\n0.791349 0.093323 0.937946 H\n0.291349 0.593323 0.062054 H\n0.791349 0.906677 0.437946 H\n0.708651 0.593323 0.437946 H\n0.208651 0.906677 0.062054 H\n0.405948 0.235755 0.183025 H\n0.905948 0.264245 0.316975 H\n0.594052 0.235755 0.316975 H\n0.094052 0.264245 0.183025 H\n0.594052 0.764245 0.816975 H\n0.094052 0.735755 0.683025 H\n0.405948 0.764245 0.683025 H\n0.905948 0.735755 0.816975 H\n0.501528 0.362399 0.124773 H\n0.001528 0.137601 0.375227 H\n0.498472 0.362399 0.375227 H\n0.998472 0.137601 0.124773 H\n0.498472 0.637601 0.875227 H\n0.998472 0.862399 0.624773 H\n0.501528 0.637601 0.624773 H\n0.001528 0.862399 0.875227 H\n0.527202 0.735812 0.891482 O\n0.027202 0.764188 0.608518 O\n0.472798 0.735812 0.608518 O\n0.972798 0.764188 0.891482 O\n0.472798 0.264188 0.108518 O\n0.972798 0.235812 0.391482 O\n0.527202 0.264188 0.391482 O\n0.027202 0.235812 0.108518 O\n0.787764 0.458978 0.994165 O\n0.287764 0.041022 0.505835 O\n0.212236 0.458978 0.505835 O\n0.712236 0.041022 0.994165 O\n0.212236 0.541022 0.005835 O\n0.712236 0.958978 0.494165 O\n0.787764 0.541022 0.494165 O\n0.287764 0.958978 0.005835 O\n0.574799 0.517234 0.147040 O\n0.074799 0.982766 0.352960 O\n0.425201 0.517234 0.352960 O\n0.925201 0.982766 0.147040 O\n0.425201 0.482766 0.852960 O\n0.925201 0.017234 0.647040 O\n0.574799 0.482766 0.647040 O\n0.074799 0.017234 0.852960 O\n0.623016 0.691676 0.318679 O\n0.123016 0.808324 0.181321 O\n0.376984 0.691676 0.181321 O\n0.876984 0.808324 0.318679 O\n0.376984 0.308324 0.681321 O\n0.876984 0.191676 0.818679 O\n0.623016 0.308324 0.818679 O\n0.123016 0.191676 0.681321 O\n0.820815 0.641285 0.146040 O\n0.320815 0.858715 0.353960 O\n0.179185 0.641285 0.353960 O\n0.679185 0.858715 0.146040 O\n0.179185 0.358715 0.853960 O\n0.679185 0.141285 0.646040 O\n0.820815 0.358715 0.646040 O\n0.320815 0.141285 0.853960 O\n",
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{
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{
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"structure_string": "Ca16 Ti12 O40\n1.0\n5.444651 0.000000 0.000000\n0.000000 5.527861 0.000000\n0.000000 0.000000 27.178908\nCa Ti O\n16 12 40\ndirect\n0.505538 0.540231 0.069395 Ca\n0.005538 0.959769 0.930605 Ca\n0.494462 0.040231 0.430605 Ca\n0.994462 0.459769 0.569395 Ca\n0.494462 0.459769 0.930605 Ca\n0.994462 0.040231 0.069395 Ca\n0.505538 0.959769 0.569395 Ca\n0.005538 0.540231 0.430605 Ca\n0.992920 0.954074 0.205184 Ca\n0.492920 0.545926 0.794816 Ca\n0.007080 0.454074 0.294816 Ca\n0.507080 0.045926 0.705184 Ca\n0.492920 0.954074 0.294816 Ca\n0.992920 0.545926 0.705184 Ca\n0.507080 0.454074 0.205184 Ca\n0.007080 0.045926 0.794816 Ca\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.501715 0.986715 0.142568 Ti\n0.001715 0.513285 0.857432 Ti\n0.498285 0.486715 0.357432 Ti\n0.998285 0.013285 0.642568 Ti\n0.498285 0.013285 0.857432 Ti\n0.998285 0.486715 0.142568 Ti\n0.501715 0.513285 0.642568 Ti\n0.001715 0.986715 0.357432 Ti\n0.709715 0.209894 0.511104 O\n0.209715 0.290106 0.488896 O\n0.290285 0.709894 0.988896 O\n0.790285 0.790106 0.011104 O\n0.290285 0.790106 0.488896 O\n0.790285 0.709894 0.511104 O\n0.709715 0.290106 0.011104 O\n0.209715 0.209894 0.988896 O\n0.791027 0.713508 0.347840 O\n0.291027 0.786492 0.652160 O\n0.208973 0.213508 0.152160 O\n0.708973 0.286492 0.847840 O\n0.208973 0.286492 0.652160 O\n0.708973 0.213508 0.347840 O\n0.791027 0.786492 0.847840 O\n0.291027 0.713508 0.152160 O\n0.931323 0.976853 0.712494 O\n0.209903 0.295624 0.369406 O\n0.790097 0.795624 0.130594 O\n0.290097 0.704376 0.869406 O\n0.790097 0.704376 0.630594 O\n0.290097 0.795624 0.369406 O\n0.209903 0.204376 0.869406 O\n0.709903 0.295624 0.130594 O\n0.068677 0.023147 0.287506 O\n0.568677 0.476853 0.712494 O\n0.931323 0.523147 0.212494 O\n0.431323 0.976853 0.787506 O\n0.424487 0.982014 0.070568 O\n0.924487 0.517986 0.929432 O\n0.575513 0.482014 0.429432 O\n0.075513 0.017986 0.570568 O\n0.575513 0.017986 0.929432 O\n0.075513 0.482014 0.070568 O\n0.424487 0.517986 0.570568 O\n0.924487 0.982014 0.429432 O\n0.568677 0.023147 0.212494 O\n0.068677 0.476853 0.787506 O\n0.431323 0.523147 0.287506 O\n0.709903 0.204376 0.630594 O\n",
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{
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.00332406,
"band_gap": 3.1836,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0065624,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.097000Z",
"spacegroup": 1
}
]
}