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{
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{
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"structure_string": "Na6 Te1 W6 O46\n1.0\n9.504528 0.000000 0.000000\n3.394375 9.167736 0.000000\n1.140118 1.410135 11.086510\nNa Te W O\n6 1 6 46\ndirect\n0.145605 0.571037 0.917883 Na\n0.854395 0.428963 0.082117 Na\n0.308989 0.056448 0.204893 Na\n0.691011 0.943552 0.795107 Na\n0.702779 0.464183 0.420345 Na\n0.297221 0.535817 0.579655 Na\n0.000000 0.000000 0.000000 Te\n0.022799 0.818606 0.285467 W\n0.977201 0.181394 0.714533 W\n0.305004 0.715244 0.074318 W\n0.694996 0.284756 0.925682 W\n0.286465 0.894878 0.785688 W\n0.713535 0.105122 0.214312 W\n0.049858 0.794785 0.072072 O\n0.950142 0.205215 0.927928 O\n0.971234 0.047670 0.165717 O\n0.028766 0.952330 0.834283 O\n0.221179 0.956614 0.988823 O\n0.778821 0.043386 0.011177 O\n0.805775 0.896790 0.267278 O\n0.194225 0.103210 0.732722 O\n0.232949 0.802176 0.223619 O\n0.767051 0.197824 0.776381 O\n0.041795 0.631656 0.328400 O\n0.958205 0.368344 0.671600 O\n0.038121 0.881635 0.419935 O\n0.961879 0.118365 0.580065 O\n0.499343 0.701108 0.085770 O\n0.500657 0.298892 0.914230 O\n0.297221 0.536480 0.111718 O\n0.702779 0.463520 0.888282 O\n0.473474 0.893914 0.789282 O\n0.526526 0.106086 0.210718 O\n0.297391 0.715660 0.900568 O\n0.702609 0.284340 0.099432 O\n0.284913 0.812943 0.656409 O\n0.715087 0.187057 0.343591 O\n0.012262 0.234712 0.351563 O\n0.987738 0.765288 0.648437 O\n0.306185 0.157619 0.986114 O\n0.693815 0.842381 0.013886 O\n0.452157 0.636357 0.443859 O\n0.547843 0.363643 0.556141 O\n0.044556 0.629613 0.659622 O\n0.955444 0.370387 0.340378 O\n0.867552 0.678138 0.913506 O\n0.132448 0.321862 0.086494 O\n0.802669 0.721415 0.019458 O\n0.197331 0.278585 0.980542 O\n0.586771 0.232469 0.617751 O\n0.413229 0.767531 0.382249 O\n0.711378 0.725709 0.608872 O\n0.288622 0.274291 0.391128 O\n0.353923 0.450589 0.790660 O\n0.646077 0.549411 0.209340 O\n0.335488 0.378296 0.381472 O\n0.664512 0.621704 0.618528 O\n0.480743 0.198966 0.681398 O\n0.519257 0.801034 0.318602 O\n",
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{
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"created_at": "2022-09-04T14:40:09.567209Z",
"structure_string": "Co21 Cu3 O32\n1.0\n4.073769 -4.073769 0.000000\n-4.073769 0.000000 -4.073769\n12.209167 12.209167 -8.135399\nCo Cu O\n21 3 32\ndirect\n0.218855 0.937609 0.156464 Co\n0.343749 0.687497 0.031246 Co\n0.718754 0.937609 0.156464 Co\n0.218855 0.437710 0.156464 Co\n0.437788 0.875577 0.313365 Co\n0.093771 0.187543 0.281314 Co\n0.749681 0.499362 0.249043 Co\n0.968601 0.937204 0.406074 Co\n0.468870 0.437472 0.406074 Co\n0.218611 0.937435 0.656259 Co\n0.187350 0.374702 0.562052 Co\n0.843706 0.687411 0.531117 Co\n0.968601 0.437472 0.406074 Co\n0.718824 0.937435 0.656259 Co\n0.249990 0.499980 0.749970 Co\n0.468813 0.937625 0.906189 Co\n0.718824 0.437648 0.656259 Co\n0.937689 0.875378 0.813067 Co\n0.468813 0.437376 0.906189 Co\n0.593699 0.187396 0.781095 Co\n0.968564 0.437376 0.906189 Co\n0.000245 0.000490 0.000735 Cu\n0.687429 0.374858 0.062287 Cu\n0.500050 0.000099 0.500148 Cu\n0.070311 0.583945 0.097578 O\n0.513634 0.583945 0.097578 O\n0.403130 0.806259 0.209389 O\n0.034973 0.069948 0.104921 O\n0.117302 0.791092 0.464883 O\n0.923183 0.846367 0.215745 O\n0.369377 0.292560 0.215745 O\n0.264380 0.528761 0.346951 O\n0.513634 0.027267 0.097578 O\n0.264380 0.082571 0.346951 O\n0.014629 0.582495 0.597124 O\n0.152808 0.305616 0.458424 O\n0.923183 0.292560 0.215745 O\n0.673790 0.791092 0.464883 O\n0.784373 0.568744 0.353117 O\n0.673790 0.347581 0.464883 O\n0.422882 0.845763 0.715526 O\n0.818190 0.082571 0.346951 O\n0.014629 0.029259 0.597124 O\n0.567866 0.582495 0.597124 O\n0.902996 0.805992 0.708988 O\n0.534883 0.069767 0.604650 O\n0.284513 0.569026 0.853539 O\n0.422882 0.292645 0.715526 O\n0.173752 0.791251 0.965003 O\n0.869763 0.292645 0.715526 O\n0.617499 0.791251 0.965003 O\n0.173752 0.347504 0.965003 O\n0.764320 0.528642 0.846770 O\n0.318129 0.082449 0.846770 O\n0.652612 0.305223 0.957835 O\n0.764320 0.082449 0.846770 O\n",
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{
"id": "mp-1218905",
"created_at": "2022-09-04T14:47:59.159845Z",
"structure_string": "Sr10 Mg5 Mo4 W1 O30\n1.0\n5.645435 0.000000 0.000000\n2.821409 4.904511 0.000000\n2.821585 1.448103 23.164005\nSr Mg Mo W O\n10 5 4 1 30\ndirect\n0.849743 0.849661 0.949492 Sr\n0.449377 0.449535 0.150757 Sr\n0.049639 0.049596 0.350123 Sr\n0.649628 0.649634 0.550122 Sr\n0.249644 0.249606 0.750085 Sr\n0.550623 0.550465 0.849243 Sr\n0.150257 0.150339 0.050508 Sr\n0.750356 0.750394 0.249915 Sr\n0.350372 0.350366 0.449878 Sr\n0.950361 0.950404 0.649877 Sr\n0.200015 0.199938 0.900254 Mg\n0.799985 0.800062 0.099746 Mg\n0.399991 0.399969 0.300073 Mg\n0.000000 0.000000 0.500000 Mg\n0.600009 0.600031 0.699927 Mg\n0.899996 0.900009 0.799957 Mo\n0.100004 0.099991 0.200043 Mo\n0.700019 0.700003 0.399980 Mo\n0.299981 0.299997 0.600020 Mo\n0.500000 0.500000 0.000000 W\n0.539151 0.032872 0.840757 O\n0.137921 0.633258 0.040830 O\n0.739088 0.232883 0.240899 O\n0.339029 0.832912 0.440830 O\n0.939091 0.432894 0.640778 O\n0.862079 0.366742 0.959170 O\n0.460849 0.967128 0.159243 O\n0.060909 0.567106 0.359222 O\n0.660971 0.167088 0.559170 O\n0.260912 0.767117 0.759101 O\n0.370206 0.845564 0.953571 O\n0.970379 0.444643 0.153746 O\n0.570338 0.044665 0.353710 O\n0.170318 0.644786 0.553672 O\n0.770284 0.244812 0.753631 O\n0.029621 0.555357 0.846254 O\n0.629794 0.154436 0.046429 O\n0.229716 0.755188 0.246369 O\n0.829682 0.355214 0.446328 O\n0.429662 0.955335 0.646290 O\n0.008388 0.045750 0.857085 O\n0.608023 0.645854 0.057533 O\n0.208296 0.245701 0.257249 O\n0.808239 0.845692 0.457230 O\n0.408237 0.445630 0.657194 O\n0.391977 0.354146 0.942467 O\n0.991612 0.954250 0.142915 O\n0.591763 0.554370 0.342806 O\n0.191761 0.154308 0.542770 O\n0.791704 0.754299 0.742751 O\n",
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{
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{
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"id": "mp-646297",
"created_at": "2022-09-04T14:41:22.090205Z",
"structure_string": "Hg8 Pb4 N12 O38\n1.0\n0.000000 7.936573 7.936573\n7.936573 0.000000 7.936573\n7.936573 7.936573 0.000000\nHg Pb N O\n8 4 12 38\ndirect\n0.171139 0.486582 0.171139 Hg\n0.171139 0.171139 0.171139 Hg\n0.078861 0.078861 0.763418 Hg\n0.763418 0.078861 0.078861 Hg\n0.078861 0.763418 0.078861 Hg\n0.171139 0.171139 0.486582 Hg\n0.078861 0.078861 0.078861 Hg\n0.486582 0.171139 0.171139 Hg\n0.625000 0.125000 0.625000 Pb\n0.125000 0.625000 0.625000 Pb\n0.625000 0.625000 0.125000 Pb\n0.625000 0.625000 0.625000 Pb\n0.259572 0.259572 0.740428 N\n0.990428 0.990428 0.509572 N\n0.509572 0.990428 0.509572 N\n0.990428 0.509572 0.990428 N\n0.509572 0.509572 0.990428 N\n0.259572 0.740428 0.740428 N\n0.509572 0.990428 0.990428 N\n0.740428 0.740428 0.259572 N\n0.740428 0.259572 0.740428 N\n0.990428 0.509572 0.509572 N\n0.740428 0.259572 0.259572 N\n0.259572 0.740428 0.259572 N\n0.121891 0.779966 0.318177 O\n0.121891 0.779966 0.779966 O\n0.659786 0.340214 0.340214 O\n0.470034 0.931823 0.128109 O\n0.779966 0.779966 0.318177 O\n0.779966 0.121891 0.779966 O\n0.931823 0.128109 0.470034 O\n0.470034 0.128109 0.470034 O\n0.590214 0.909786 0.590214 O\n0.340214 0.659786 0.340214 O\n0.340214 0.340214 0.659786 O\n0.470034 0.470034 0.931823 O\n0.318177 0.779966 0.779966 O\n0.340214 0.659786 0.659786 O\n0.659786 0.340214 0.659786 O\n0.470034 0.931823 0.470034 O\n0.779966 0.318177 0.121891 O\n0.909786 0.590214 0.590214 O\n0.128109 0.470034 0.470034 O\n0.121891 0.318177 0.779966 O\n0.931823 0.470034 0.128109 O\n0.470034 0.470034 0.128109 O\n0.128109 0.931823 0.470034 O\n0.128109 0.470034 0.931823 O\n0.590214 0.590214 0.909786 O\n0.590214 0.909786 0.909786 O\n0.250000 0.250000 0.250000 O\n0.659786 0.659786 0.340214 O\n0.909786 0.590214 0.909786 O\n0.931823 0.470034 0.470034 O\n0.470034 0.128109 0.931823 O\n0.318177 0.779966 0.121891 O\n0.000000 0.000000 0.000000 O\n0.779966 0.318177 0.779966 O\n0.318177 0.121891 0.779966 O\n0.779966 0.121891 0.318177 O\n0.779966 0.779966 0.121891 O\n0.909786 0.909786 0.590214 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Hg",
"Pb",
"N",
"O"
],
"chemical_system": "Hg-N-O-Pb",
"density": 5.330499862946403,
"density_atomic": 0.062010130910337774,
"volume": 999.8366249161379,
"volume_molar": 9.711543374594042,
"formula_full": "Hg8 Pb4 N12 O38",
"formula_reduced": "Hg4Pb2N6O19",
"formula_anonymous": "A2B4C6D19",
"energy": -362.36449285,
"energy_per_atom": -5.844588594354838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.25849285,
"band_gap": 1.7805,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0391118,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.303000Z",
"spacegroup": 227
}
]
}