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{
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{
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{
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{
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"structure_string": "Ba4 Ti20 O44\n1.0\n14.244505 0.000000 0.000000\n0.000000 7.624841 0.000000\n0.000000 6.501776 7.653885\nBa Ti O\n4 20 44\ndirect\n0.582192 0.035207 0.263932 Ba\n0.082192 0.964793 0.236068 Ba\n0.417808 0.964793 0.736068 Ba\n0.917808 0.035207 0.763932 Ba\n0.490102 0.477969 0.269535 Ti\n0.990102 0.522031 0.230465 Ti\n0.509898 0.522031 0.730465 Ti\n0.009898 0.477969 0.769535 Ti\n0.839539 0.704130 0.550975 Ti\n0.339539 0.295870 0.949025 Ti\n0.160461 0.295870 0.449025 Ti\n0.660461 0.704130 0.050975 Ti\n0.824901 0.490381 0.929767 Ti\n0.324901 0.509619 0.570233 Ti\n0.175099 0.509619 0.070233 Ti\n0.675099 0.490381 0.429767 Ti\n0.839671 0.976200 0.154653 Ti\n0.339671 0.023800 0.345347 Ti\n0.160329 0.023800 0.845347 Ti\n0.660329 0.976200 0.654653 Ti\n0.823580 0.238950 0.309723 Ti\n0.323580 0.761050 0.190277 Ti\n0.176420 0.761050 0.690277 Ti\n0.676420 0.238950 0.809723 Ti\n0.928157 0.787267 0.171207 O\n0.428157 0.212733 0.328793 O\n0.071843 0.212733 0.828793 O\n0.571843 0.787267 0.671207 O\n0.896016 0.980142 0.339653 O\n0.396016 0.019858 0.160347 O\n0.103984 0.019858 0.660347 O\n0.603984 0.980142 0.839653 O\n0.902075 0.498904 0.087166 O\n0.402075 0.501096 0.412834 O\n0.097925 0.501096 0.912834 O\n0.597925 0.498904 0.587166 O\n0.912852 0.246401 0.975095 O\n0.412852 0.753599 0.524905 O\n0.087148 0.753599 0.024905 O\n0.587148 0.246401 0.475095 O\n0.908788 0.700670 0.728073 O\n0.926190 0.493883 0.607021 O\n0.073810 0.506117 0.392979 O\n0.573810 0.493883 0.107021 O\n0.916589 0.280516 0.415334 O\n0.416589 0.719484 0.084666 O\n0.083411 0.719484 0.584666 O\n0.583411 0.280516 0.915334 O\n0.748158 0.989216 0.005147 O\n0.248158 0.010784 0.494853 O\n0.251842 0.010784 0.994853 O\n0.751842 0.989216 0.505147 O\n0.740776 0.731469 0.875435 O\n0.240776 0.268531 0.624565 O\n0.259224 0.268531 0.124565 O\n0.759224 0.731469 0.375435 O\n0.759136 0.478832 0.756737 O\n0.259136 0.521168 0.743263 O\n0.240864 0.521168 0.243263 O\n0.740864 0.478832 0.256737 O\n0.739627 0.234265 0.628753 O\n0.239627 0.765735 0.871247 O\n0.260373 0.765735 0.371247 O\n0.760373 0.234265 0.128753 O\n0.591212 0.700670 0.228073 O\n0.091212 0.299330 0.271927 O\n0.408788 0.299330 0.771927 O\n0.426190 0.506117 0.892979 O\n",
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{
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"volume_molar": 8.791737301390219,
"formula_full": "Rb2 Tb6 F20",
"formula_reduced": "RbTb3F10",
"formula_anonymous": "AB3C10",
"energy": -188.23945581,
"energy_per_atom": -6.7228377075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.99945581,
"band_gap": 7.0894,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.295000Z",
"spacegroup": 225
}
]
}