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{
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{
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"structure_string": "Zn4 Cu8 Mo8 O32\n1.0\n8.710302 0.000000 0.000000\n0.000000 6.596768 0.000000\n0.000000 0.380813 12.627514\nZn Cu Mo O\n4 8 8 32\ndirect\n0.835459 0.891777 0.052607 Zn\n0.164541 0.108223 0.947393 Zn\n0.335459 0.108223 0.447393 Zn\n0.664541 0.891777 0.552607 Zn\n0.819832 0.231059 0.867246 Cu\n0.946497 0.622342 0.619494 Cu\n0.053503 0.377658 0.380506 Cu\n0.180168 0.768941 0.132754 Cu\n0.680168 0.231059 0.367246 Cu\n0.553503 0.622342 0.119494 Cu\n0.319832 0.768941 0.632754 Cu\n0.446497 0.377658 0.880506 Cu\n0.543312 0.900544 0.845512 Mo\n0.956688 0.900544 0.345512 Mo\n0.917861 0.388740 0.131216 Mo\n0.043312 0.099456 0.654488 Mo\n0.082139 0.611260 0.868784 Mo\n0.417861 0.611260 0.368784 Mo\n0.582139 0.388740 0.631216 Mo\n0.456688 0.099456 0.154488 Mo\n0.766684 0.959533 0.400700 O\n0.987268 0.340853 0.600265 O\n0.423826 0.821297 0.464848 O\n0.923826 0.178703 0.035152 O\n0.733316 0.959533 0.900700 O\n0.233316 0.040467 0.599300 O\n0.896598 0.916326 0.613446 O\n0.103939 0.495326 0.136040 O\n0.396061 0.495326 0.636040 O\n0.129542 0.693632 0.734795 O\n0.629542 0.306368 0.765205 O\n0.896061 0.504674 0.863960 O\n0.103402 0.083674 0.386554 O\n0.456929 0.120791 0.296966 O\n0.709773 0.593696 0.585715 O\n0.790227 0.593696 0.085715 O\n0.956929 0.879209 0.203034 O\n0.603939 0.504674 0.363960 O\n0.543071 0.879209 0.703034 O\n0.576174 0.178703 0.535152 O\n0.512732 0.340853 0.100265 O\n0.870458 0.306368 0.265205 O\n0.266684 0.040467 0.099300 O\n0.603402 0.916326 0.113446 O\n0.076174 0.821297 0.964848 O\n0.209773 0.406304 0.914285 O\n0.012732 0.659147 0.399735 O\n0.487268 0.659147 0.899735 O\n0.396598 0.083674 0.886554 O\n0.290227 0.406304 0.414285 O\n0.370458 0.693632 0.234795 O\n0.043071 0.120791 0.796966 O\n",
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{
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{
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"structure_string": "Na4 V4 P8 O32\n1.0\n13.724718 0.000000 0.000000\n0.000000 6.254290 0.000000\n0.000000 1.125666 7.552236\nNa V P O\n4 4 8 32\ndirect\n0.204049 0.345387 0.083047 Na\n0.295951 0.845387 0.083047 Na\n0.704049 0.154613 0.916953 Na\n0.795951 0.654613 0.916953 Na\n0.923787 0.233121 0.239001 V\n0.576213 0.733121 0.239001 V\n0.423787 0.266879 0.760999 V\n0.076213 0.766879 0.760999 V\n0.517167 0.246824 0.171170 P\n0.982833 0.746824 0.171170 P\n0.368688 0.466353 0.359776 P\n0.131312 0.966353 0.359776 P\n0.868688 0.033647 0.640224 P\n0.631312 0.533647 0.640224 P\n0.017167 0.253176 0.828830 P\n0.482833 0.753176 0.828830 P\n0.018806 0.258899 0.029408 O\n0.481194 0.758899 0.029408 O\n0.829867 0.300918 0.108538 O\n0.670133 0.800918 0.108538 O\n0.409677 0.299905 0.228026 O\n0.542022 0.022311 0.272193 O\n0.587528 0.420025 0.217725 O\n0.228141 0.036954 0.281346 O\n0.090323 0.799905 0.228026 O\n0.957978 0.522311 0.272193 O\n0.912472 0.920025 0.217725 O\n0.271859 0.536954 0.281346 O\n0.055040 0.141545 0.364822 O\n0.444960 0.641545 0.364822 O\n0.859171 0.178277 0.455361 O\n0.640829 0.678277 0.455361 O\n0.359171 0.321723 0.544639 O\n0.140829 0.821723 0.544639 O\n0.555040 0.358455 0.635178 O\n0.944960 0.858455 0.635178 O\n0.728141 0.463046 0.718654 O\n0.087528 0.079975 0.782275 O\n0.042022 0.477689 0.727807 O\n0.909677 0.200095 0.771974 O\n0.771859 0.963046 0.718654 O\n0.412472 0.579975 0.782275 O\n0.457978 0.977689 0.727807 O\n0.590323 0.700095 0.771974 O\n0.329867 0.199082 0.891462 O\n0.170133 0.699082 0.891462 O\n0.518806 0.241101 0.970592 O\n0.981194 0.741101 0.970592 O\n",
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{
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"formula_full": "H32 Se8 N8 O20",
"formula_reduced": "H8Se2N2O5",
"formula_anonymous": "A2B2C5D8",
"energy": -364.45577999,
"energy_per_atom": -5.359643823382353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.82777998999995,
"band_gap": 3.646,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001677,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.252000Z",
"spacegroup": 19
}
]
}