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{
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{
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"structure_string": "P6 H60 N14 O24\n1.0\n6.330376 0.000000 0.000000\n0.000000 10.484597 0.000000\n0.000000 3.403343 13.615269\nP H N O\n6 60 14 24\ndirect\n0.294496 0.937403 0.699474 P\n0.197456 0.735451 0.024584 P\n0.798051 0.498093 0.660412 P\n0.298051 0.501907 0.339588 P\n0.697456 0.264549 0.975416 P\n0.794496 0.062597 0.300526 P\n0.774865 0.940208 0.511567 H\n0.702520 0.898409 0.633643 H\n0.963376 0.897161 0.597485 H\n0.133448 0.807941 0.833216 H\n0.624425 0.791348 0.812081 H\n0.169273 0.942392 0.250739 H\n0.815170 0.723904 0.896558 H\n0.777715 0.997425 0.029192 H\n0.433293 0.911171 0.254618 H\n0.791865 0.777987 0.581292 H\n0.739929 0.924053 0.151548 H\n0.554402 0.676759 0.915518 H\n0.279201 0.774766 0.564756 H\n0.286037 0.869981 0.164716 H\n0.693551 0.632130 0.824579 H\n0.591119 0.876043 0.064919 H\n0.262949 0.781915 0.284304 H\n0.853569 0.836639 0.077982 H\n0.765929 0.779456 0.343607 H\n0.455156 0.649277 0.575818 H\n0.271908 0.669469 0.485853 H\n0.228194 0.555652 0.910445 H\n0.192166 0.615473 0.605785 H\n0.772289 0.656497 0.452414 H\n0.955135 0.658262 0.364038 H\n0.139345 0.514330 0.802770 H\n0.694314 0.620042 0.346182 H\n0.048140 0.434879 0.916172 H\n0.308130 0.416694 0.883387 H\n0.628373 0.418519 0.812670 H\n0.128373 0.581481 0.187330 H\n0.808130 0.583306 0.116613 H\n0.548140 0.565121 0.083828 H\n0.194314 0.379958 0.653818 H\n0.639345 0.485670 0.197230 H\n0.455135 0.341738 0.635962 H\n0.272289 0.343503 0.547586 H\n0.692166 0.384527 0.394215 H\n0.728194 0.444348 0.089555 H\n0.771908 0.330531 0.514147 H\n0.955156 0.350723 0.424182 H\n0.265929 0.220544 0.656393 H\n0.353569 0.163361 0.922018 H\n0.762949 0.218085 0.715696 H\n0.091119 0.123957 0.935081 H\n0.193551 0.367870 0.175421 H\n0.786037 0.130019 0.835284 H\n0.779201 0.225234 0.435244 H\n0.054402 0.323241 0.084482 H\n0.239929 0.075947 0.848452 H\n0.291865 0.222013 0.418708 H\n0.933293 0.088829 0.745382 H\n0.277715 0.002575 0.970808 H\n0.315170 0.276096 0.103442 H\n0.669273 0.057608 0.749261 H\n0.124425 0.208652 0.187919 H\n0.633448 0.192059 0.166784 H\n0.463376 0.102839 0.402515 H\n0.202520 0.101591 0.366357 H\n0.274865 0.059792 0.488433 H\n0.807866 0.878247 0.581007 N\n0.673999 0.705238 0.862803 N\n0.285336 0.876436 0.238543 N\n0.742435 0.908030 0.080426 N\n0.297969 0.678197 0.557683 N\n0.796876 0.679758 0.375909 N\n0.180634 0.481692 0.876803 N\n0.680634 0.518308 0.123197 N\n0.296876 0.320242 0.624091 N\n0.797969 0.321803 0.442317 N\n0.242435 0.091970 0.919574 N\n0.785336 0.123564 0.761457 N\n0.173999 0.294762 0.137197 N\n0.307866 0.121753 0.418993 N\n0.533482 0.925806 0.723270 O\n0.249780 0.935142 0.591431 O\n0.046928 0.787539 0.936635 O\n0.175653 0.809654 0.761373 O\n0.702364 0.938970 0.273975 O\n0.327569 0.850813 0.047995 O\n0.732405 0.619530 0.578811 O\n0.232021 0.631654 0.366462 O\n0.669951 0.509044 0.755599 O\n0.052161 0.676621 0.115773 O\n0.037189 0.500266 0.682729 O\n0.850334 0.370466 0.996428 O\n0.350334 0.629534 0.003572 O\n0.537189 0.499734 0.317271 O\n0.552161 0.323379 0.884227 O\n0.169951 0.490956 0.244401 O\n0.732021 0.368346 0.633538 O\n0.232405 0.380470 0.421189 O\n0.827569 0.149187 0.952005 O\n0.202364 0.061030 0.726025 O\n0.675653 0.190346 0.238627 O\n0.546928 0.212461 0.063365 O\n0.749780 0.064858 0.408569 O\n0.033482 0.074194 0.276730 O\n",
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{
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{
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{
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"formula_full": "Nd4 B16 O30",
"formula_reduced": "Nd2B8O15",
"formula_anonymous": "A2B8C15",
"energy": -428.09055639,
"energy_per_atom": -8.5618111278,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -407.48055639,
"band_gap": 5.2515,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019793,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.744000Z",
"spacegroup": 13
}
]
}