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{
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{
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{
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"structure_string": "Mo3 Se2 S4\n1.0\n3.233110 0.000000 0.000000\n-1.616555 2.799991 0.000003\n0.000000 0.000029 29.636817\nMo Se S\n3 2 4\ndirect\n0.333310 0.666620 0.115644 Mo\n0.333310 0.666621 0.578336 Mo\n0.666693 0.333387 0.346993 Mo\n0.666630 0.333259 0.520785 Se\n0.666651 0.333302 0.635860 Se\n0.333352 0.666705 0.399241 S\n0.666650 0.333299 0.063348 S\n0.666650 0.333299 0.167939 S\n0.333354 0.666708 0.294694 S\n",
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"formula_full": "Mo3 Se2 S4",
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{
"id": "mp-559613",
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"structure_string": "K24 Se8 O36\n1.0\n8.275202 0.000000 0.000000\n0.000000 8.275202 0.000000\n0.000000 0.000000 17.770988\nK Se O\n24 8 36\ndirect\n0.456334 0.499941 0.645914 K\n0.790625 0.775731 0.253554 K\n0.290625 0.724269 0.496446 K\n0.002041 0.475587 0.372844 K\n0.502041 0.024413 0.377156 K\n0.224269 0.209375 0.246446 K\n0.275731 0.709375 0.003554 K\n0.975587 0.497959 0.122844 K\n0.043666 0.999941 0.604086 K\n0.956334 0.000059 0.104086 K\n0.999941 0.043666 0.395914 K\n0.499941 0.456334 0.354086 K\n0.475587 0.002041 0.627156 K\n0.775731 0.790625 0.746446 K\n0.024413 0.502041 0.622844 K\n0.500059 0.543666 0.854086 K\n0.497959 0.975587 0.877156 K\n0.997959 0.524413 0.872844 K\n0.543666 0.500059 0.145914 K\n0.724269 0.290625 0.503554 K\n0.000059 0.956334 0.895914 K\n0.709375 0.275731 0.996446 K\n0.209375 0.224269 0.753554 K\n0.524413 0.997959 0.127156 K\n0.245657 0.754343 0.750000 Se\n0.734038 0.265962 0.750000 Se\n0.765962 0.765962 0.500000 Se\n0.754343 0.245657 0.250000 Se\n0.745657 0.745657 0.000000 Se\n0.234038 0.234038 0.000000 Se\n0.254343 0.254343 0.500000 Se\n0.265962 0.734038 0.250000 Se\n0.964240 0.735175 0.485856 O\n0.404938 0.404938 0.500000 O\n0.757861 0.247456 0.146613 O\n0.095062 0.904938 0.750000 O\n0.546822 0.198997 0.248366 O\n0.035760 0.264825 0.985856 O\n0.535760 0.235175 0.764144 O\n0.209064 0.837635 0.173356 O\n0.242139 0.752544 0.646613 O\n0.747456 0.742139 0.896613 O\n0.235175 0.535760 0.235856 O\n0.837635 0.209064 0.826644 O\n0.247456 0.757861 0.853387 O\n0.337635 0.290936 0.923356 O\n0.257861 0.252544 0.603387 O\n0.764825 0.464240 0.735856 O\n0.709064 0.662365 0.576644 O\n0.264825 0.035760 0.014144 O\n0.790936 0.162365 0.673356 O\n0.453178 0.801003 0.748366 O\n0.301003 0.046822 0.498366 O\n0.046822 0.301003 0.501634 O\n0.595062 0.595062 0.000000 O\n0.252544 0.257861 0.396613 O\n0.698997 0.953178 0.998366 O\n0.464240 0.764825 0.264144 O\n0.735175 0.964240 0.514144 O\n0.290936 0.337635 0.076644 O\n0.742139 0.747456 0.103387 O\n0.801003 0.453178 0.251634 O\n0.162365 0.790936 0.326644 O\n0.752544 0.242139 0.353387 O\n0.198997 0.546822 0.751634 O\n0.662365 0.709064 0.423356 O\n0.904938 0.095062 0.250000 O\n0.953178 0.698997 0.001634 O\n",
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],
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"volume": 1216.93892108261,
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"formula_full": "K24 Se8 O36",
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{
"id": "mp-755550",
"created_at": "2022-09-04T14:45:09.857092Z",
"structure_string": "Li4 Cr2 Fe2 O8\n1.0\n-5.153227 0.000000 0.000000\n0.860902 5.101457 0.000000\n-0.002456 -1.738851 -5.690572\nLi Cr Fe O\n4 2 2 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.499152 0.001175 0.751255 Li\n0.000000 0.000000 0.500000 Li\n0.500848 0.998825 0.248745 Li\n0.249875 0.498790 0.875055 Cr\n0.750125 0.501210 0.124945 Cr\n0.750021 0.499413 0.624978 Fe\n0.249979 0.500587 0.375022 Fe\n0.880250 0.274098 0.819722 O\n0.619094 0.724632 0.931625 O\n0.376535 0.271383 0.569369 O\n0.123023 0.726973 0.683986 O\n0.876977 0.273027 0.316014 O\n0.623465 0.728617 0.430631 O\n0.380906 0.275368 0.068375 O\n0.119750 0.725902 0.180278 O\n",
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{
"id": "mp-1194995",
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"structure_string": "H72 Pb6 C20 I20 N8\n1.0\n4.515230 -26.467060 0.000000\n4.515230 26.467060 0.000000\n0.000000 0.000000 9.161501\nH Pb C I N\n72 6 20 20 8\ndirect\n0.677152 0.518742 0.902872 H\n0.518742 0.677152 0.097128 H\n0.177152 0.018742 0.597128 H\n0.018742 0.177152 0.402872 H\n0.755763 0.633689 0.015297 H\n0.633689 0.755763 0.984703 H\n0.255763 0.133689 0.484703 H\n0.133689 0.255763 0.515297 H\n0.649919 0.553925 0.878468 H\n0.553925 0.649919 0.121532 H\n0.149919 0.053925 0.621532 H\n0.053925 0.149919 0.378468 H\n0.422050 0.301116 0.984516 H\n0.301116 0.422050 0.015484 H\n0.922050 0.801116 0.515484 H\n0.801116 0.922050 0.484516 H\n0.506747 0.425353 0.105297 H\n0.425353 0.506747 0.894703 H\n0.006747 0.925353 0.394703 H\n0.925353 0.006747 0.605297 H\n0.535509 0.387496 0.135216 H\n0.387496 0.535509 0.864784 H\n0.035509 0.887496 0.364784 H\n0.887496 0.035509 0.635216 H\n0.233469 0.926175 0.583943 H\n0.926175 0.233469 0.416057 H\n0.733469 0.426175 0.916057 H\n0.426175 0.733469 0.083943 H\n0.091950 0.754151 0.616894 H\n0.754151 0.091950 0.383106 H\n0.591950 0.254151 0.883106 H\n0.254151 0.591950 0.116894 H\n0.103733 0.793363 0.453028 H\n0.793363 0.103733 0.546972 H\n0.603733 0.293363 0.046972 H\n0.293363 0.603733 0.953028 H\n0.341738 0.973748 0.405593 H\n0.973748 0.341738 0.594407 H\n0.841738 0.473748 0.094407 H\n0.473748 0.841738 0.905593 H\n0.316372 0.918725 0.575352 H\n0.918725 0.316372 0.424648 H\n0.816372 0.418725 0.924648 H\n0.418725 0.816372 0.075352 H\n0.061733 0.645787 0.474571 H\n0.645787 0.061733 0.525429 H\n0.561733 0.145787 0.025429 H\n0.145787 0.561733 0.974571 H\n0.111160 0.718849 0.304324 H\n0.718849 0.111160 0.695676 H\n0.611160 0.218849 0.195676 H\n0.218849 0.611160 0.804324 H\n0.274288 0.788492 0.465498 H\n0.788492 0.274288 0.534502 H\n0.774288 0.288492 0.034502 H\n0.288492 0.774288 0.965498 H\n0.357845 0.899769 0.319629 H\n0.899769 0.357845 0.680371 H\n0.857845 0.399769 0.180371 H\n0.399769 0.857845 0.819629 H\n0.229952 0.700784 0.231368 H\n0.700784 0.229952 0.768632 H\n0.729952 0.200784 0.268632 H\n0.200784 0.729952 0.731368 H\n0.147163 0.676860 0.153365 H\n0.676860 0.147163 0.846635 H\n0.647163 0.176860 0.346635 H\n0.176860 0.647163 0.653365 H\n0.056242 0.559094 0.298343 H\n0.559094 0.056242 0.701657 H\n0.556242 0.059094 0.201657 H\n0.059094 0.556242 0.798343 H\n0.013834 0.013834 0.000000 Pb\n0.513834 0.513834 0.500000 Pb\n0.149995 0.902317 0.001251 Pb\n0.902317 0.149995 0.998749 Pb\n0.649995 0.402317 0.498749 Pb\n0.402317 0.649995 0.501251 Pb\n0.520756 0.402465 0.051977 C\n0.402465 0.520756 0.948023 C\n0.020756 0.902465 0.448023 C\n0.902465 0.020756 0.551977 C\n0.257195 0.878469 0.480527 C\n0.878469 0.257195 0.519473 C\n0.757195 0.378469 0.019473 C\n0.378469 0.757195 0.980527 C\n0.158256 0.746848 0.404752 C\n0.746848 0.158256 0.595248 C\n0.658256 0.246848 0.095248 C\n0.246848 0.658256 0.904752 C\n0.248705 0.785509 0.365511 C\n0.785509 0.248705 0.634489 C\n0.748705 0.285509 0.134489 C\n0.285509 0.748705 0.865511 C\n0.166291 0.674738 0.256224 C\n0.674738 0.166291 0.743776 C\n0.666291 0.174738 0.243776 C\n0.174738 0.666291 0.756224 C\n0.061734 0.939672 0.022299 I\n0.939672 0.061734 0.977701 I\n0.561734 0.439672 0.477701 I\n0.439672 0.561734 0.522299 I\n0.417587 0.156235 0.237161 I\n0.156235 0.417587 0.762839 I\n0.917587 0.656235 0.262839 I\n0.656235 0.917587 0.737161 I\n0.375533 0.142296 0.737193 I\n0.142296 0.375533 0.262807 I\n0.875533 0.642296 0.762807 I\n0.642296 0.875533 0.237193 I\n0.758944 0.772535 0.245409 I\n0.772535 0.758944 0.754591 I\n0.258944 0.272535 0.254591 I\n0.272535 0.258944 0.745409 I\n0.207618 0.845249 0.932213 I\n0.845249 0.207618 0.067787 I\n0.707618 0.345249 0.567787 I\n0.345249 0.707618 0.432213 I\n0.657464 0.533332 0.957213 N\n0.533332 0.657464 0.042787 N\n0.157464 0.033332 0.542787 N\n0.033332 0.157464 0.457213 N\n0.166239 0.835783 0.536585 N\n0.835783 0.166239 0.463415 N\n0.666239 0.335783 0.963415 N\n0.335783 0.666239 0.036585 N\n",
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{
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"structure_string": "Sr7 Ca1 Ti7 Mn1 O24\n1.0\n5.545317 -5.544408 0.000000\n5.545317 5.544408 0.000000\n0.001817 0.000000 7.841619\nSr Ca Ti Mn O\n7 1 7 1 24\ndirect\n0.248820 0.248820 0.751237 Sr\n0.751165 0.248842 0.751165 Sr\n0.751237 0.248820 0.248820 Sr\n0.248842 0.751165 0.751165 Sr\n0.751137 0.751137 0.751137 Sr\n0.248820 0.751237 0.248820 Sr\n0.751165 0.751165 0.248842 Sr\n0.248868 0.248868 0.248868 Ca\n0.499192 0.000586 0.000586 Ti\n0.000586 0.000586 0.499192 Ti\n0.499421 0.000541 0.499421 Ti\n0.000586 0.499192 0.000586 Ti\n0.499421 0.499421 0.000541 Ti\n0.000541 0.499421 0.499421 Ti\n0.499462 0.499462 0.499462 Ti\n0.000500 0.000500 0.000500 Mn\n0.001812 0.247356 0.001812 O\n0.498397 0.249141 0.001630 O\n0.001630 0.249141 0.498397 O\n0.498352 0.249739 0.498352 O\n0.000202 0.752512 0.000202 O\n0.499763 0.750888 0.000252 O\n0.000252 0.750888 0.499763 O\n0.499748 0.750259 0.499748 O\n0.000202 0.000202 0.752512 O\n0.499763 0.000252 0.750888 O\n0.001812 0.001812 0.247356 O\n0.498397 0.001630 0.249141 O\n0.000252 0.499763 0.750888 O\n0.499748 0.499748 0.750259 O\n0.001630 0.498397 0.249141 O\n0.498352 0.498352 0.249739 O\n0.247356 0.001812 0.001812 O\n0.752512 0.000202 0.000202 O\n0.249141 0.001630 0.498397 O\n0.750888 0.000252 0.499763 O\n0.249141 0.498397 0.001630 O\n0.750888 0.499763 0.000252 O\n0.249739 0.498352 0.498352 O\n0.750259 0.499748 0.499748 O\n",
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