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{
"id": "mp-998428",
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"structure_string": "Cs4 Ca4 I12\n1.0\n4.763883 0.000000 0.000000\n0.000000 10.802144 0.000000\n0.000000 0.000000 18.118847\nCs Ca I\n4 4 12\ndirect\n0.750000 0.571467 0.175242 Cs\n0.250000 0.428533 0.824758 Cs\n0.750000 0.071467 0.324758 Cs\n0.250000 0.928533 0.675242 Cs\n0.250000 0.662583 0.444131 Ca\n0.750000 0.337417 0.555869 Ca\n0.250000 0.162583 0.055869 Ca\n0.750000 0.837417 0.944131 Ca\n0.750000 0.829188 0.503422 I\n0.250000 0.170812 0.496578 I\n0.750000 0.329188 0.996578 I\n0.250000 0.670812 0.003422 I\n0.250000 0.524087 0.600539 I\n0.750000 0.475913 0.399461 I\n0.250000 0.024087 0.899461 I\n0.750000 0.975913 0.100539 I\n0.250000 0.785254 0.291476 I\n0.750000 0.214746 0.708524 I\n0.250000 0.285254 0.208524 I\n0.750000 0.714746 0.791476 I\n",
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{
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{
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"created_at": "2022-09-04T14:47:29.274168Z",
"structure_string": "Cs4 In4 I12\n1.0\n10.934008 0.000000 0.000000\n-2.048891 10.882435 0.000000\n-4.033471 -1.497415 10.527876\nCs In I\n4 4 12\ndirect\n0.731450 0.897014 0.066237 Cs\n0.268550 0.102986 0.933763 Cs\n0.746432 0.373805 0.754611 Cs\n0.253568 0.626195 0.245389 Cs\n0.742042 0.799886 0.611106 In\n0.768512 0.423726 0.231653 In\n0.257958 0.200114 0.388894 In\n0.231488 0.576274 0.768347 In\n0.541173 0.658908 0.674331 I\n0.069195 0.337341 0.393966 I\n0.458827 0.341092 0.325669 I\n0.930805 0.662659 0.606034 I\n0.128546 0.393978 0.924628 I\n0.380180 0.131913 0.624646 I\n0.871454 0.606022 0.075372 I\n0.619820 0.868087 0.375354 I\n0.864571 0.011258 0.789954 I\n0.643151 0.211798 0.005474 I\n0.135429 0.988742 0.210046 I\n0.356849 0.788202 0.994526 I\n",
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{
"id": "mp-998432",
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{
"id": "mp-998433",
"created_at": "2022-09-04T14:46:54.844032Z",
"structure_string": "Cs2 Sr2 Br6\n1.0\n2.303638 -7.766219 0.000000\n2.303639 7.766219 0.000000\n0.000000 0.000000 11.516726\nCs Sr Br\n2 2 6\ndirect\n0.747308 0.252692 0.750000 Cs\n0.252692 0.747308 0.250000 Cs\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.630060 0.369940 0.452186 Br\n0.369940 0.630060 0.952186 Br\n0.630060 0.369940 0.047814 Br\n0.369940 0.630060 0.547814 Br\n0.066655 0.933345 0.750000 Br\n0.933345 0.066655 0.250000 Br\n",
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{
"id": "mp-998434",
"created_at": "2022-09-04T14:41:30.304524Z",
"structure_string": "Rb8 Tl8 F24\n1.0\n6.644351 0.000000 0.000000\n0.000000 9.293565 0.000000\n0.000000 0.000000 13.383602\nRb Tl F\n8 8 24\ndirect\n0.244528 0.000000 0.882070 Rb\n0.744528 0.000000 0.617930 Rb\n0.755472 0.000000 0.117930 Rb\n0.255472 0.000000 0.382070 Rb\n0.222135 0.500000 0.869458 Rb\n0.722135 0.500000 0.630542 Rb\n0.777865 0.500000 0.130542 Rb\n0.277865 0.500000 0.369458 Rb\n0.742868 0.250181 0.874592 Tl\n0.242868 0.749819 0.625408 Tl\n0.257132 0.250181 0.125408 Tl\n0.757132 0.749819 0.374592 Tl\n0.257132 0.749819 0.125408 Tl\n0.757132 0.250181 0.374592 Tl\n0.742868 0.749819 0.874592 Tl\n0.242868 0.250181 0.625408 Tl\n0.755177 0.000000 0.832891 F\n0.255177 0.000000 0.667109 F\n0.244823 0.000000 0.167109 F\n0.744823 0.000000 0.332891 F\n0.754448 0.500000 0.916324 F\n0.254448 0.500000 0.583676 F\n0.245552 0.500000 0.083676 F\n0.745552 0.500000 0.416324 F\n0.977386 0.298924 0.742020 F\n0.477386 0.701076 0.757980 F\n0.022614 0.298924 0.257980 F\n0.522614 0.701076 0.242020 F\n0.022614 0.701076 0.257980 F\n0.522614 0.298924 0.242020 F\n0.977386 0.701076 0.742020 F\n0.477386 0.298924 0.757980 F\n0.000000 0.194209 0.500000 F\n0.500000 0.805791 0.000000 F\n0.000000 0.805791 0.500000 F\n0.500000 0.194209 0.000000 F\n0.000000 0.210447 0.000000 F\n0.500000 0.789553 0.500000 F\n0.000000 0.789553 0.000000 F\n0.500000 0.210447 0.500000 F\n",
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{
"id": "mp-998435",
"created_at": "2022-09-04T14:42:17.294911Z",
"structure_string": "Cs4 Sc4 Br12\n1.0\n4.039991 0.000000 0.000000\n0.000000 9.890683 0.000000\n0.000000 0.000000 16.901080\nCs Sc Br\n4 4 12\ndirect\n0.250000 0.062641 0.169911 Cs\n0.750000 0.937359 0.830089 Cs\n0.250000 0.562641 0.330089 Cs\n0.750000 0.437359 0.669911 Cs\n0.750000 0.127743 0.452431 Sc\n0.250000 0.872257 0.547569 Sc\n0.750000 0.627743 0.047569 Sc\n0.250000 0.372257 0.952431 Sc\n0.250000 0.308435 0.499481 Br\n0.750000 0.691565 0.500519 Br\n0.250000 0.808435 0.000519 Br\n0.750000 0.191565 0.999481 Br\n0.750000 0.037493 0.605162 Br\n0.250000 0.962507 0.394838 Br\n0.750000 0.537493 0.894838 Br\n0.250000 0.462507 0.105162 Br\n0.750000 0.256576 0.308605 Br\n0.250000 0.743424 0.691395 Br\n0.750000 0.756576 0.191395 Br\n0.250000 0.243424 0.808605 Br\n",
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{
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{
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"density": 8.204130791892654,
"density_atomic": 0.07825595944414082,
"volume": 127.7857951142751,
"volume_molar": 7.69544045306685,
"formula_full": "Ni2 Bi2 O6",
"formula_reduced": "NiBiO3",
"formula_anonymous": "ABC3",
"energy": -62.57382958,
"energy_per_atom": -6.257382958,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.36982958,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.48e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.654000Z",
"spacegroup": 146
}
]
}