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{
"id": "mp-1204740",
"created_at": "2022-09-04T14:39:13.686447Z",
"structure_string": "Te2 As2 Xe2 O4 F22\n1.0\n5.427636 0.000000 0.000000\n-0.750296 -7.400298 0.000000\n-1.457367 0.021688 -14.137193\nTe As Xe O F\n2 2 2 4 22\ndirect\n0.731088 0.733720 0.632162 Te\n0.268912 0.266280 0.367838 Te\n0.606927 0.764081 0.126056 As\n0.393073 0.235919 0.873944 As\n0.865981 0.736785 0.880108 Xe\n0.134019 0.263215 0.119892 Xe\n0.932962 0.657591 0.746042 O\n0.067038 0.342409 0.253958 O\n0.811827 0.524594 0.556683 O\n0.188173 0.475406 0.443317 O\n0.917196 0.390692 0.617455 F\n0.082804 0.609308 0.382545 F\n0.635232 0.935101 0.692004 F\n0.364768 0.064899 0.307996 F\n0.561140 0.795502 0.516975 F\n0.438860 0.204498 0.483025 F\n0.436955 0.602515 0.665663 F\n0.563045 0.397485 0.334337 F\n0.014316 0.875903 0.596691 F\n0.985684 0.124097 0.403309 F\n0.401410 0.677837 0.028625 F\n0.598590 0.322163 0.971375 F\n0.389136 0.707991 0.205774 F\n0.610864 0.292009 0.794226 F\n0.840816 0.859930 0.210154 F\n0.159184 0.140070 0.789846 F\n0.729896 0.553573 0.137654 F\n0.270104 0.446427 0.862346 F\n0.509822 0.980905 0.103387 F\n0.490178 0.019095 0.896613 F\n0.847738 0.824269 0.035488 F\n0.152262 0.175731 0.964512 F\n",
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{
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"created_at": "2022-09-04T14:41:48.025568Z",
"structure_string": "Na6 Mg6 B6 P12 O66\n1.0\n4.993188 -8.648455 0.000000\n4.993188 8.648455 0.000000\n0.000000 0.000000 14.926089\nNa Mg B P O\n6 6 6 12 66\ndirect\n0.256698 0.513397 0.250000 Na\n0.486603 0.743302 0.583333 Na\n0.743302 0.486603 0.750000 Na\n0.513397 0.256698 0.083333 Na\n0.256698 0.743302 0.916667 Na\n0.743302 0.256698 0.416667 Na\n0.510823 0.021646 0.250000 Mg\n0.978354 0.489177 0.583333 Mg\n0.489177 0.978354 0.750000 Mg\n0.021646 0.510823 0.083333 Mg\n0.510823 0.489177 0.916667 Mg\n0.489177 0.510823 0.416667 Mg\n0.840536 0.681072 0.250000 B\n0.318928 0.159464 0.583333 B\n0.159464 0.318928 0.750000 B\n0.681072 0.840536 0.083333 B\n0.840536 0.159464 0.916667 B\n0.159464 0.840536 0.416667 B\n0.381301 0.153187 0.405155 P\n0.846813 0.228115 0.738488 P\n0.618699 0.846813 0.905155 P\n0.153187 0.381301 0.928178 P\n0.771885 0.618699 0.071822 P\n0.153187 0.771885 0.238488 P\n0.228115 0.846813 0.594845 P\n0.846813 0.618699 0.428178 P\n0.228115 0.381301 0.571822 P\n0.771885 0.153187 0.094845 P\n0.618699 0.771885 0.261512 P\n0.381301 0.228115 0.761512 P\n0.628316 0.135907 0.143065 O\n0.864093 0.492409 0.476398 O\n0.371684 0.864093 0.643065 O\n0.135907 0.628316 0.190269 O\n0.507591 0.371684 0.809731 O\n0.135907 0.507591 0.976398 O\n0.492409 0.864093 0.856935 O\n0.864093 0.371684 0.690269 O\n0.492409 0.628316 0.309731 O\n0.507591 0.135907 0.356935 O\n0.371684 0.507591 0.523602 O\n0.628316 0.492409 0.023602 O\n0.219334 0.005448 0.393058 O\n0.994552 0.213886 0.726391 O\n0.780666 0.994552 0.893058 O\n0.005448 0.219334 0.940275 O\n0.786114 0.780666 0.059725 O\n0.005448 0.786114 0.226391 O\n0.213886 0.994552 0.606942 O\n0.994552 0.780666 0.440275 O\n0.213886 0.219334 0.559725 O\n0.786114 0.005448 0.106942 O\n0.780666 0.786114 0.273609 O\n0.219334 0.213886 0.773609 O\n0.424317 0.176255 0.508334 O\n0.823745 0.248062 0.841667 O\n0.575683 0.823745 0.008334 O\n0.176255 0.424317 0.825000 O\n0.751938 0.575683 0.175000 O\n0.176255 0.751938 0.341667 O\n0.248062 0.823745 0.491666 O\n0.823745 0.575683 0.325000 O\n0.248062 0.424317 0.675000 O\n0.751938 0.176255 0.991666 O\n0.575683 0.751938 0.158333 O\n0.424317 0.248062 0.658333 O\n0.377837 0.296703 0.373121 O\n0.703297 0.081134 0.706454 O\n0.622163 0.703297 0.873121 O\n0.296703 0.377837 0.960213 O\n0.918866 0.622163 0.039787 O\n0.296703 0.918866 0.206454 O\n0.081134 0.703297 0.626879 O\n0.703297 0.622163 0.460213 O\n0.081134 0.377837 0.539787 O\n0.918866 0.296703 0.126879 O\n0.622163 0.918866 0.293546 O\n0.377837 0.081134 0.793546 O\n0.216697 0.000000 0.000000 O\n0.000000 0.216697 0.333333 O\n0.783303 0.000000 0.500000 O\n0.783303 0.783303 0.666667 O\n0.000000 0.783303 0.833333 O\n0.216697 0.216697 0.166667 O\n0.230980 0.340477 0.128632 O\n0.659523 0.890503 0.461965 O\n0.769020 0.659523 0.628632 O\n0.340477 0.230980 0.204701 O\n0.109497 0.769020 0.795299 O\n0.340477 0.109497 0.961965 O\n0.890503 0.659523 0.871368 O\n0.659523 0.769020 0.704701 O\n0.890503 0.230980 0.295299 O\n0.109497 0.340477 0.371368 O\n0.769020 0.109497 0.538035 O\n0.230980 0.890503 0.038035 O\n",
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"formula_full": "Na6 Mg6 B6 P12 O66",
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"updated_at": "2021-11-28T01:35:25.782000Z",
"spacegroup": 178
},
{
"id": "mp-1195330",
"created_at": "2022-09-04T14:44:12.903020Z",
"structure_string": "K2 B22 H26 C4 N2 O2\n1.0\n5.772287 5.047960 0.000000\n5.772287 -5.047960 0.000000\n2.082356 0.000000 -11.956206\nK B H C N O\n2 22 26 4 2 2\ndirect\n0.244162 0.244162 0.168512 K\n0.755838 0.755838 0.831488 K\n0.350268 0.350268 0.874395 B\n0.649732 0.649732 0.125605 B\n0.130993 0.130993 0.794768 B\n0.869007 0.869007 0.205232 B\n0.251948 0.428746 0.651461 B\n0.428746 0.251948 0.651461 B\n0.748052 0.571254 0.348539 B\n0.571254 0.748052 0.348539 B\n0.426955 0.426955 0.733519 B\n0.573045 0.573045 0.266481 B\n0.127890 0.304691 0.878091 B\n0.304691 0.127890 0.878091 B\n0.872110 0.695309 0.121909 B\n0.695309 0.872110 0.121909 B\n0.068278 0.354097 0.740710 B\n0.354097 0.068278 0.740710 B\n0.931722 0.645903 0.259290 B\n0.645903 0.931722 0.259290 B\n0.203733 0.489475 0.789245 B\n0.489475 0.203733 0.789245 B\n0.796267 0.510525 0.210755 B\n0.510525 0.796267 0.210755 B\n0.054485 0.054485 0.595649 H\n0.945515 0.945515 0.404351 H\n0.290902 0.290902 0.453318 H\n0.709098 0.709098 0.546682 H\n0.402061 0.402061 0.952138 H\n0.597939 0.597939 0.047862 H\n0.026824 0.026824 0.800755 H\n0.973176 0.973176 0.199245 H\n0.226909 0.519897 0.566415 H\n0.519897 0.226909 0.566415 H\n0.773091 0.480103 0.433585 H\n0.480103 0.773091 0.433585 H\n0.532063 0.532063 0.708990 H\n0.467937 0.467937 0.291010 H\n0.018298 0.321023 0.957029 H\n0.321023 0.018298 0.957029 H\n0.981702 0.678977 0.042971 H\n0.678977 0.981702 0.042971 H\n0.923691 0.393862 0.712211 H\n0.393862 0.923691 0.712211 H\n0.076309 0.606138 0.287789 H\n0.606138 0.076309 0.287789 H\n0.149373 0.639458 0.803760 H\n0.639458 0.149373 0.803760 H\n0.850627 0.360542 0.196240 H\n0.360542 0.850627 0.196240 H\n0.211608 0.211608 0.663774 C\n0.788392 0.788392 0.336226 C\n0.193817 0.193817 0.465803 C\n0.806183 0.806183 0.534197 C\n0.144576 0.144576 0.574441 N\n0.855424 0.855424 0.425559 N\n0.138345 0.138345 0.386284 O\n0.861655 0.861655 0.613716 O\n",
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{
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"created_at": "2022-09-04T14:46:16.118289Z",
"structure_string": "Li1 V1 Te1 W2 O12\n1.0\n5.151595 0.000000 0.000000\n0.045372 5.345905 0.000000\n0.024357 0.391936 7.465784\nLi V Te W O\n1 1 1 2 12\ndirect\n0.000998 0.474703 0.226957 Li\n0.006514 0.036168 0.029117 V\n0.497812 0.501519 0.496579 Te\n0.502108 0.535874 0.988613 W\n0.003903 0.997773 0.526763 W\n0.694838 0.201215 0.555593 O\n0.910336 0.008455 0.252619 O\n0.704843 0.805686 0.952608 O\n0.799916 0.698801 0.553286 O\n0.195351 0.698711 0.056093 O\n0.619751 0.499690 0.252658 O\n0.391874 0.502015 0.745085 O\n0.795105 0.298813 0.965909 O\n0.190588 0.310587 0.439539 O\n0.285524 0.210084 0.052402 O\n0.100774 0.002042 0.755477 O\n0.299764 0.803469 0.443503 O\n",
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{
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"structure_string": "Li1 V1 Te2 W1 O12\n1.0\n5.138040 0.000000 0.000000\n0.003329 5.286143 0.000000\n0.018612 0.358189 7.380095\nLi V Te W O\n1 1 2 1 12\ndirect\n0.499460 0.051331 0.287037 Li\n0.491552 0.490907 0.509007 V\n0.501966 0.494837 0.998846 Te\n0.992557 0.991922 0.495285 Te\n0.005431 0.993556 0.990702 W\n0.696271 0.792386 0.434410 O\n0.892149 0.989089 0.747032 O\n0.687310 0.177766 0.055025 O\n0.786234 0.287675 0.438981 O\n0.191643 0.302944 0.939964 O\n0.606639 0.485578 0.745431 O\n0.395520 0.491610 0.244998 O\n0.811190 0.688274 0.048255 O\n0.207073 0.689533 0.546632 O\n0.313347 0.805128 0.940906 O\n0.119261 0.993912 0.244328 O\n0.302396 0.187953 0.540360 O\n",
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{
"id": "mp-1203221",
"created_at": "2022-09-04T14:48:27.875345Z",
"structure_string": "As4 Br4 Kr8 O4 F48\n1.0\n14.108499 0.000000 0.000000\n0.000000 6.014628 0.000000\n0.000000 5.960185 14.563175\nAs Br Kr O F\n4 4 8 4 48\ndirect\n0.231570 0.710600 0.294305 As\n0.731570 0.289400 0.205695 As\n0.768430 0.289400 0.705695 As\n0.268430 0.710600 0.794305 As\n0.397189 0.167075 0.097113 Br\n0.897189 0.832925 0.402887 Br\n0.602811 0.832925 0.902887 Br\n0.102811 0.167075 0.597113 Br\n0.542549 0.697807 0.302173 Kr\n0.042549 0.302193 0.197827 Kr\n0.457451 0.302193 0.697827 Kr\n0.957451 0.697807 0.802173 Kr\n0.162985 0.042137 0.966219 Kr\n0.662985 0.957863 0.533781 Kr\n0.837015 0.957863 0.033781 Kr\n0.337015 0.042137 0.466219 Kr\n0.466897 0.236194 0.011546 O\n0.966897 0.763806 0.488454 O\n0.533103 0.763806 0.988454 O\n0.033103 0.236194 0.511546 O\n0.455275 0.294985 0.168969 F\n0.955275 0.705015 0.331031 F\n0.544725 0.705015 0.831031 F\n0.044725 0.294985 0.668969 F\n0.316339 0.414095 0.061192 F\n0.816339 0.585905 0.438808 F\n0.683661 0.585905 0.938808 F\n0.183661 0.414095 0.561192 F\n0.489990 0.832297 0.174773 F\n0.989990 0.167703 0.325227 F\n0.510010 0.167703 0.825227 F\n0.010010 0.832297 0.674773 F\n0.592562 0.566843 0.422640 F\n0.092562 0.433157 0.077360 F\n0.407438 0.433157 0.577360 F\n0.907438 0.566843 0.922640 F\n0.289039 0.000574 0.239597 F\n0.789039 0.999426 0.260403 F\n0.710961 0.999426 0.760403 F\n0.210961 0.000574 0.739597 F\n0.286264 0.980559 0.032532 F\n0.786264 0.019441 0.467468 F\n0.713736 0.019441 0.967468 F\n0.213736 0.980559 0.532532 F\n0.164382 0.833188 0.360554 F\n0.664382 0.166812 0.139446 F\n0.835618 0.166812 0.639446 F\n0.335618 0.833188 0.860554 F\n0.143440 0.801578 0.207226 F\n0.643440 0.198422 0.292774 F\n0.856560 0.198422 0.792774 F\n0.356560 0.801578 0.707226 F\n0.321836 0.629940 0.379754 F\n0.821836 0.370060 0.120246 F\n0.678164 0.370060 0.620246 F\n0.178164 0.629940 0.879754 F\n0.301867 0.599352 0.226406 F\n0.801867 0.400648 0.273594 F\n0.698133 0.400648 0.773594 F\n0.198133 0.599352 0.726406 F\n0.176343 0.428171 0.347687 F\n0.676343 0.571829 0.152313 F\n0.823657 0.571829 0.652313 F\n0.323657 0.428171 0.847687 F\n0.045325 0.094520 0.902933 F\n0.545325 0.905480 0.597067 F\n0.954675 0.905480 0.097067 F\n0.454675 0.094520 0.402933 F\n",
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{
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],
"chemical_system": "Ca-Fe-Mg-O-P",
"density": 2.4435007268978874,
"density_atomic": 0.06788667530410056,
"volume": 2121.182092876803,
"volume_molar": 8.870873014510764,
"formula_full": "Ca8 Mg8 Fe8 P16 O104",
"formula_reduced": "CaMgFeP2O13",
"formula_anonymous": "ABCD2E13",
"energy": -945.35285442,
"energy_per_atom": -6.5649503779166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -910.56085442,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.5408572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.744000Z",
"spacegroup": 61
}
]
}