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{
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{
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{
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"structure_string": "Cu2 H4 Se2 O10\n1.0\n5.181700 0.000000 0.000000\n-0.862418 5.620297 0.000000\n-2.186380 -1.875546 7.101687\nCu H Se O\n2 4 2 10\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.906266 0.466149 0.758063 H\n0.093734 0.533851 0.241937 H\n0.027072 0.670772 0.664256 H\n0.972928 0.329228 0.335744 H\n0.572808 0.877908 0.231562 Se\n0.427192 0.122092 0.768438 Se\n0.678714 0.822794 0.041154 O\n0.321286 0.177206 0.958846 O\n0.221169 0.813619 0.155491 O\n0.778831 0.186381 0.844509 O\n0.703229 0.161450 0.369861 O\n0.296771 0.838550 0.630139 O\n0.668655 0.665832 0.346686 O\n0.331345 0.334168 0.653314 O\n0.132787 0.393641 0.295773 O\n0.867213 0.606359 0.704227 O\n",
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{
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"structure_string": "H8 C4 Br4 Cl4\n1.0\n4.681295 0.000000 0.000000\n0.000000 8.785689 0.000000\n0.000000 0.000000 10.578547\nH C Br Cl\n8 4 4 4\ndirect\n0.834921 0.790038 0.544436 H\n0.665079 0.209962 0.044436 H\n0.334921 0.209962 0.955564 H\n0.165079 0.790038 0.455564 H\n0.166291 0.706313 0.955601 H\n0.333709 0.293687 0.455601 H\n0.666291 0.293687 0.544399 H\n0.833709 0.706313 0.044399 H\n0.000000 0.720348 0.500000 C\n0.500000 0.279652 0.000000 C\n0.000000 0.775251 0.000000 C\n0.500000 0.224749 0.500000 C\n0.819610 0.896928 0.868786 Br\n0.680390 0.103072 0.368786 Br\n0.319610 0.103072 0.631214 Br\n0.180390 0.896928 0.131214 Br\n0.164508 0.608117 0.619173 Cl\n0.335492 0.391883 0.119173 Cl\n0.664508 0.391883 0.880827 Cl\n0.835492 0.608117 0.380827 Cl\n",
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{
"id": "mp-771323",
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"structure_string": "Tm8 Ti8 O28\n1.0\n5.282933 0.000000 0.000000\n0.000000 7.476049 0.000000\n0.000000 1.899447 13.009487\nTm Ti O\n8 8 28\ndirect\n0.775803 0.765115 0.926416 Tm\n0.358542 0.858836 0.560926 Tm\n0.246126 0.713571 0.136121 Tm\n0.778536 0.644461 0.385753 Tm\n0.278536 0.355539 0.614247 Tm\n0.746126 0.286429 0.863879 Tm\n0.858542 0.141164 0.439074 Tm\n0.275803 0.234885 0.073584 Tm\n0.282390 0.930362 0.320983 Ti\n0.769679 0.969957 0.121846 Ti\n0.793514 0.590437 0.671226 Ti\n0.268451 0.530713 0.874055 Ti\n0.768451 0.469287 0.125945 Ti\n0.293514 0.409563 0.328774 Ti\n0.269679 0.030043 0.878154 Ti\n0.782390 0.069638 0.679017 Ti\n0.429384 0.993494 0.177810 O\n0.564713 0.928229 0.408732 O\n0.663842 0.827963 0.682755 O\n0.360779 0.779300 0.880995 O\n0.064856 0.857218 0.432013 O\n0.045363 0.934819 0.025657 O\n0.951891 0.867288 0.233789 O\n0.100827 0.636700 0.617910 O\n0.927957 0.579469 0.823505 O\n0.386833 0.673538 0.304615 O\n0.644766 0.728266 0.088384 O\n0.587967 0.586493 0.550920 O\n0.542386 0.448998 0.972850 O\n0.453739 0.482010 0.763384 O\n0.953739 0.517990 0.236616 O\n0.042386 0.551002 0.027150 O\n0.087967 0.413507 0.449080 O\n0.144766 0.271734 0.911616 O\n0.886833 0.326462 0.695385 O\n0.427957 0.420531 0.176495 O\n0.600827 0.363300 0.382090 O\n0.451891 0.132712 0.766211 O\n0.545363 0.065181 0.974343 O\n0.564856 0.142782 0.567987 O\n0.860779 0.220700 0.119005 O\n0.163842 0.172037 0.317245 O\n0.064713 0.071771 0.591268 O\n0.929384 0.006506 0.822190 O\n",
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{
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"structure_string": "Na10 Mn4 P2 C8 O32\n1.0\n7.064643 6.941904 0.000000\n-7.064643 6.941904 0.000000\n0.000000 6.804069 7.188401\nNa Mn P C O\n10 4 2 8 32\ndirect\n0.340772 0.084880 0.838405 Na\n0.915776 0.084224 0.250000 Na\n0.340306 0.088168 0.242062 Na\n0.084880 0.340772 0.338405 Na\n0.911832 0.659694 0.257938 Na\n0.088168 0.340306 0.742062 Na\n0.915120 0.659228 0.661595 Na\n0.659694 0.911832 0.757938 Na\n0.084224 0.915776 0.750000 Na\n0.659228 0.915120 0.161595 Na\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.875315 0.124685 0.750000 P\n0.124685 0.875315 0.250000 P\n0.713475 0.288488 0.431437 C\n0.279453 0.350611 0.940034 C\n0.649389 0.720547 0.559966 C\n0.288488 0.713475 0.931437 C\n0.711512 0.286525 0.068563 C\n0.350611 0.279453 0.440034 C\n0.720547 0.649389 0.059966 C\n0.286525 0.711512 0.568563 C\n0.692235 0.143286 0.463570 O\n0.300776 0.342264 0.805812 O\n0.590621 0.315085 0.536841 O\n0.139042 0.346622 0.058036 O\n0.854004 0.399417 0.301423 O\n0.937115 0.058394 0.624140 O\n0.686928 0.058809 0.874401 O\n0.398975 0.354854 0.962519 O\n0.143286 0.692235 0.963570 O\n0.645146 0.601025 0.537481 O\n0.941606 0.062885 0.875860 O\n0.941191 0.313072 0.625599 O\n0.342264 0.300776 0.305812 O\n0.600583 0.145996 0.198577 O\n0.315085 0.590621 0.036841 O\n0.653378 0.860958 0.441964 O\n0.346622 0.139042 0.558036 O\n0.684915 0.409379 0.963159 O\n0.657736 0.699224 0.694188 O\n0.399417 0.854004 0.801423 O\n0.058809 0.686928 0.374401 O\n0.058394 0.937115 0.124140 O\n0.354854 0.398975 0.462519 O\n0.856714 0.307765 0.036430 O\n0.601025 0.645146 0.037481 O\n0.313072 0.941191 0.125599 O\n0.062885 0.941606 0.375860 O\n0.145996 0.600583 0.698577 O\n0.860958 0.653378 0.941964 O\n0.409379 0.684915 0.463159 O\n0.699224 0.657736 0.194188 O\n0.307765 0.856714 0.536430 O\n",
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"elements": [
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],
"chemical_system": "C-Mn-Na-O-P",
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"formula_full": "Na10 Mn4 P2 C8 O32",
"formula_reduced": "Na5Mn2P(CO4)4",
"formula_anonymous": "AB2C4D5E16",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:41.888000Z",
"spacegroup": 15
},
{
"id": "mp-6696",
"created_at": "2022-09-04T14:48:26.856638Z",
"structure_string": "K8 Ti8 P12 O48\n1.0\n10.032749 0.000000 0.000000\n0.000000 10.032749 0.000000\n0.000000 0.000000 10.032749\nK Ti P O\n8 8 12 48\ndirect\n0.930872 0.930872 0.930872 K\n0.430872 0.569128 0.069128 K\n0.569128 0.069128 0.430872 K\n0.069128 0.430872 0.569128 K\n0.704046 0.704046 0.704046 K\n0.795954 0.295954 0.204046 K\n0.295954 0.204046 0.795954 K\n0.204046 0.795954 0.295954 K\n0.412662 0.412662 0.412662 Ti\n0.587338 0.912662 0.087338 Ti\n0.912662 0.087338 0.587338 Ti\n0.087338 0.587338 0.912662 Ti\n0.858062 0.641938 0.358062 Ti\n0.641938 0.358062 0.858062 Ti\n0.358062 0.858062 0.641938 Ti\n0.141938 0.141938 0.141938 Ti\n0.373275 0.542152 0.726180 P\n0.873275 0.957848 0.273820 P\n0.626725 0.042152 0.773820 P\n0.957848 0.273820 0.873275 P\n0.773820 0.626725 0.042152 P\n0.273820 0.873275 0.957848 P\n0.542152 0.726180 0.373275 P\n0.726180 0.373275 0.542152 P\n0.042152 0.773820 0.626725 P\n0.457848 0.226180 0.126725 P\n0.226180 0.126725 0.457848 P\n0.126725 0.457848 0.226180 P\n0.240239 0.521749 0.801713 O\n0.740239 0.978251 0.198287 O\n0.759761 0.021749 0.698287 O\n0.978251 0.198287 0.740239 O\n0.698287 0.759761 0.021749 O\n0.198287 0.740239 0.978251 O\n0.521749 0.801713 0.240239 O\n0.801713 0.240239 0.521749 O\n0.021749 0.698287 0.759761 O\n0.478251 0.301713 0.259761 O\n0.301713 0.259761 0.478251 O\n0.259761 0.478251 0.301713 O\n0.352061 0.496787 0.580796 O\n0.852061 0.003213 0.419204 O\n0.647939 0.996787 0.919204 O\n0.003213 0.419204 0.852061 O\n0.919204 0.647939 0.996787 O\n0.419204 0.852061 0.003213 O\n0.701629 0.522745 0.954242 O\n0.496787 0.580796 0.352061 O\n0.996787 0.919204 0.647939 O\n0.503213 0.080796 0.147939 O\n0.080796 0.147939 0.503213 O\n0.147939 0.503213 0.080796 O\n0.477255 0.454242 0.798371 O\n0.977255 0.045758 0.201629 O\n0.522745 0.954242 0.701629 O\n0.045758 0.201629 0.977255 O\n0.080087 0.310627 0.231313 O\n0.231313 0.080087 0.310627 O\n0.310627 0.231313 0.080087 O\n0.189373 0.768687 0.580087 O\n0.731313 0.419913 0.689373 O\n0.689373 0.731313 0.419913 O\n0.268687 0.919913 0.810627 O\n0.768687 0.580087 0.189373 O\n0.810627 0.268687 0.919913 O\n0.580087 0.189373 0.768687 O\n0.919913 0.810627 0.268687 O\n0.419913 0.689373 0.731313 O\n0.022745 0.545758 0.298371 O\n0.298371 0.022745 0.545758 O\n0.545758 0.298371 0.022745 O\n0.954242 0.701629 0.522745 O\n0.798371 0.477255 0.454242 O\n0.454242 0.798371 0.477255 O\n0.201629 0.977255 0.045758 O\n0.580796 0.352061 0.496787 O\n",
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"volume": 1009.8569100332345,
"volume_molar": 8.001974289051045,
"formula_full": "K8 Ti8 P12 O48",
"formula_reduced": "K2Ti2(PO4)3",
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"energy": -600.136028,
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"spacegroup": 198
}
]
}