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O\n0.104920 0.168882 0.671099 O\n0.395080 0.668882 0.328901 O\n0.389920 0.179861 0.926126 O\n0.110080 0.679861 0.073874 O\n0.889920 0.820139 0.573874 O\n0.610080 0.320139 0.426126 O\n0.610080 0.820139 0.073874 O\n0.889920 0.320139 0.926126 O\n0.110080 0.179861 0.426126 O\n0.389920 0.679861 0.573874 O\n0.616102 0.341655 0.925874 O\n0.883898 0.841655 0.074126 O\n0.116102 0.658345 0.574126 O\n0.383898 0.158345 0.425874 O\n0.383898 0.658345 0.074126 O\n0.116102 0.158345 0.925874 O\n0.883898 0.341655 0.425874 O\n0.616102 0.841655 0.574126 O\n","nsites":160,"nelements":4,"elements":["Ca","H","N","O"],"chemical_system":"Ca-H-N-O","density":1.9738453169966734,"density_atomic":0.08669799977075031,"volume":1845.4866366361075,"volume_molar":6.946112685326008,"formula_full":"Ca16 H48 N16 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Cd\n0.621932 0.582519 0.829584 Cd\n0.174041 0.296026 0.827133 Cd\n0.674041 0.203974 0.172867 Cd\n0.825959 0.703974 0.172867 Cd\n0.325959 0.796026 0.827133 Cd\n0.304331 0.621241 0.564353 Cd\n0.804331 0.878759 0.435647 Cd\n0.695669 0.378759 0.435647 Cd\n0.195669 0.121241 0.564353 Cd\n0.999396 0.210899 0.920362 H\n0.499396 0.289101 0.079638 H\n0.000604 0.789101 0.079638 H\n0.500604 0.710899 0.920362 H\n0.077351 0.023282 0.945322 H\n0.577351 0.476718 0.054678 H\n0.922649 0.976718 0.054678 H\n0.422649 0.523282 0.945322 H\n0.177880 0.329789 0.639364 H\n0.677880 0.170211 0.360636 H\n0.822120 0.670211 0.360636 H\n0.322120 0.829789 0.639364 H\n0.810120 0.722882 0.893664 H\n0.310120 0.777118 0.106336 H\n0.189880 0.277118 0.106336 H\n0.689880 0.222882 0.893664 H\n0.720968 0.916372 0.074216 H\n0.220968 0.583628 0.925784 H\n0.279032 0.083628 0.925784 H\n0.779032 0.416372 0.074216 H\n0.659259 0.080402 0.931146 H\n0.159259 0.419598 0.068854 H\n0.340741 0.919598 0.068854 H\n0.840741 0.580402 0.931146 H\n0.898913 0.394856 0.945924 H\n0.398913 0.105144 0.054076 H\n0.101087 0.605144 0.054076 H\n0.601087 0.894856 0.945924 H\n0.160298 0.540846 0.925484 H\n0.660298 0.959154 0.074516 H\n0.839702 0.459154 0.074516 H\n0.339702 0.040846 0.925484 H\n0.026809 0.663402 0.339898 H\n0.526809 0.836598 0.660102 H\n0.973191 0.336598 0.660102 H\n0.473191 0.163402 0.339898 H\n0.158023 0.505175 0.501805 H\n0.658023 0.994825 0.498195 H\n0.841977 0.494825 0.498195 H\n0.341977 0.005175 0.501805 H\n0.328377 0.546902 0.733085 S\n0.828377 0.953098 0.266915 S\n0.671623 0.453098 0.266915 S\n0.171623 0.046902 0.733085 S\n0.666755 0.895352 0.746610 S\n0.166755 0.604648 0.253390 S\n0.333245 0.104648 0.253390 S\n0.833245 0.395352 0.746610 S\n0.472285 0.329712 0.927002 S\n0.972285 0.170288 0.072998 S\n0.527715 0.670288 0.072998 S\n0.027715 0.829712 0.927002 S\n0.458961 0.303765 0.564802 S\n0.958961 0.196235 0.435198 S\n0.541039 0.696235 0.435198 S\n0.041039 0.803765 0.564802 S\n0.287940 0.406736 0.735495 O\n0.787940 0.093264 0.264505 O\n0.712060 0.593264 0.264505 O\n0.212060 0.906736 0.735495 O\n0.259611 0.604712 0.787427 O\n0.759611 0.895288 0.212573 O\n0.740389 0.395288 0.212573 O\n0.240389 0.104712 0.787427 O\n0.474177 0.557974 0.741021 O\n0.974177 0.942026 0.258979 O\n0.525823 0.442026 0.258979 O\n0.025823 0.057974 0.741021 O\n0.282681 0.626206 0.671193 O\n0.782681 0.873794 0.328807 O\n0.717319 0.373794 0.328807 O\n0.217319 0.126206 0.671193 O\n0.718017 0.030367 0.752810 O\n0.218017 0.469633 0.247190 O\n0.281983 0.969633 0.247190 O\n0.781983 0.530367 0.752810 O\n0.519487 0.903483 0.733939 O\n0.019487 0.596517 0.266061 O\n0.480513 0.096517 0.266061 O\n0.980513 0.403483 0.733939 O\n0.730893 0.847386 0.690210 O\n0.230893 0.652614 0.309790 O\n0.269107 0.152614 0.309790 O\n0.769107 0.347386 0.690210 O\n0.692203 0.804461 0.807738 O\n0.192203 0.695539 0.192262 O\n0.307797 0.195539 0.192262 O\n0.807797 0.304461 0.807738 O\n0.491276 0.207768 0.971164 O\n0.991276 0.292232 0.028836 O\n0.508724 0.792232 0.028836 O\n0.008724 0.707768 0.971164 O\n0.408671 0.429025 0.969356 O\n0.908671 0.070975 0.030644 O\n0.591329 0.570975 0.030644 O\n0.091329 0.929025 0.969356 O\n0.383633 0.321348 0.870770 O\n0.883633 0.178652 0.129230 O\n0.616367 0.678652 0.129230 O\n0.116367 0.821348 0.870770 O\n0.601851 0.388042 0.901803 O\n0.101851 0.111958 0.098197 O\n0.398149 0.611958 0.098197 O\n0.898149 0.888042 0.901803 O\n0.401863 0.419448 0.592155 O\n0.901863 0.080552 0.407845 O\n0.598137 0.580552 0.407845 O\n0.098137 0.919448 0.592155 O\n0.360114 0.259182 0.516915 O\n0.860114 0.240818 0.483085 O\n0.639886 0.740818 0.483085 O\n0.139886 0.759182 0.516915 O\n0.586168 0.345224 0.529571 O\n0.086168 0.154776 0.470429 O\n0.413832 0.654776 0.470429 O\n0.913832 0.845224 0.529571 O\n0.487443 0.194841 0.617731 O\n0.987443 0.305159 0.382269 O\n0.512557 0.805159 0.382269 O\n0.012557 0.694841 0.617731 O\n0.045754 0.156481 0.892336 O\n0.545754 0.343519 0.107664 O\n0.954246 0.843519 0.107664 O\n0.454246 0.656481 0.892336 O\n0.494100 0.208347 0.378165 O\n0.994100 0.291653 0.621835 O\n0.505900 0.791653 0.621835 O\n0.005900 0.708347 0.378165 O\n0.695878 0.127473 0.890494 O\n0.195878 0.372527 0.109506 O\n0.304122 0.872527 0.109506 O\n0.804122 0.627473 0.890494 O\n0.074551 0.491585 0.829622 O\n0.574551 0.008415 0.170378 O\n0.925449 0.508415 0.170378 O\n0.425449 0.991585 0.829622 O\n0.121454 0.351551 0.600048 O\n0.621454 0.148449 0.399952 O\n0.878546 0.648449 0.399952 O\n0.378546 0.851551 0.600048 O\n","nsites":160,"nelements":5,"elements":["K","Cd","H","S","O"],"chemical_system":"Cd-H-K-O-S","density":2.7989526897816828,"density_atomic":0.07577663766968519,"volume":2111.4687180691412,"volume_molar":7.947226144093203,"formula_full":"K8 Cd12 H40 S16 O84","formula_reduced":"K2Cd3H10S4O21","formula_anonymous":"A2B3C4D10E21","energy":-837.6526233,"energy_per_atom":-5.235328895625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-779.9446233000001,"band_gap":0.074,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":0.0531113,"is_theoretical":false,"updated_at":"2021-11-28T01:34:38.650000Z","spacegroup":14},{"id":"mp-1247687","created_at":"2022-09-04T14:40:21.269830Z","structure_string":"Sr4 Ca28 Ti8 Mn24 O96\n1.0\n10.878923 0.000669 -0.001063\n0.000937 15.249154 -0.001403\n-0.001048 -0.000987 10.745165\nSr Ca Ti Mn O\n4 28 8 24 96\ndirect\n0.011405 0.124637 0.498268 Sr\n0.485948 0.376561 0.002358 Sr\n0.235183 0.377549 0.247140 Sr\n0.268109 0.124370 0.253307 Sr\n0.017251 0.124636 0.995589 Ca\n0.023136 0.625193 0.496490 Ca\n0.022967 0.625249 0.996805 Ca\n0.523612 0.124709 0.495499 Ca\n0.524452 0.124937 0.995302 Ca\n0.523258 0.625278 0.495205 Ca\n0.523010 0.625177 0.995663 Ca\n0.480335 0.376561 0.505504 Ca\n0.479187 0.873487 0.005077 Ca\n0.479545 0.873283 0.504772 Ca\n0.976902 0.377065 0.004264 Ca\n0.975999 0.376969 0.504270 Ca\n0.976220 0.872823 0.004435 Ca\n0.976657 0.873019 0.503847 Ca\n0.228573 0.377946 0.744405 Ca\n0.228977 0.872108 0.246016 Ca\n0.228743 0.871977 0.745567 Ca\n0.728655 0.374856 0.246753 Ca\n0.727092 0.374882 0.745150 Ca\n0.727210 0.875070 0.245682 Ca\n0.726758 0.875106 0.745296 Ca\n0.275191 0.124470 0.755259 Ca\n0.273376 0.625375 0.252841 Ca\n0.273531 0.625519 0.753331 Ca\n0.766184 0.124778 0.253588 Ca\n0.768235 0.125035 0.755516 Ca\n0.772628 0.625188 0.254400 Ca\n0.772909 0.624937 0.754792 Ca\n0.996631 0.997032 0.249534 Ti\n0.998444 0.997960 0.752298 Ti\n0.251213 0.997563 0.999133 Ti\n0.252154 0.997298 0.503168 Ti\n0.249795 0.250368 0.997939 Ti\n0.251518 0.251788 0.504573 Ti\n0.995467 0.252272 0.249963 Ti\n0.998086 0.251831 0.751804 Ti\n0.999313 0.502233 0.250759 Mn\n0.000171 0.501639 0.750727 Mn\n0.502679 0.998949 0.251870 Mn\n0.502160 0.999540 0.751977 Mn\n0.502665 0.502486 0.250748 Mn\n0.500550 0.501379 0.747867 Mn\n0.249759 0.502774 0.997061 Mn\n0.250664 0.502451 0.500911 Mn\n0.747914 0.998750 0.001311 Mn\n0.746321 0.998276 0.501329 Mn\n0.751965 0.501530 0.000923 Mn\n0.750085 0.500884 0.500955 Mn\n0.250543 0.748775 0.998567 Mn\n0.251000 0.748658 0.498960 Mn\n0.749501 0.249789 0.001958 Mn\n0.746267 0.251195 0.501565 Mn\n0.750078 0.749990 0.000123 Mn\n0.749871 0.749521 0.500677 Mn\n0.000212 0.748457 0.250670 Mn\n0.000293 0.748618 0.750923 Mn\n0.503991 0.248649 0.252110 Mn\n0.501689 0.249151 0.750044 Mn\n0.500880 0.750091 0.250309 Mn\n0.500549 0.749887 0.750074 Mn\n0.104898 0.266334 0.104110 O\n0.106196 0.269580 0.608169 O\n0.104985 0.770493 0.103379 O\n0.104822 0.770390 0.603588 O\n0.609142 0.266521 0.107427 O\n0.602833 0.269674 0.601283 O\n0.604486 0.770239 0.103202 O\n0.604363 0.770175 0.603428 O\n0.397963 0.234343 0.393735 O\n0.396653 0.230488 0.889921 O\n0.396367 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O\n0.434228 0.935138 0.663919 O\n0.750000 0.856608 0.254645 O\n0.976205 0.790500 0.521900 O\n0.065783 0.877308 0.951436 O\n0.559712 0.431421 0.069409 O\n0.425871 0.234546 0.629068 O\n0.250000 0.399007 0.048735 O\n0.034457 0.077091 0.185257 O\n0.750000 0.541568 0.158764 O\n0.523795 0.790500 0.521900 O\n0.925871 0.765454 0.370932 O\n0.250000 0.041568 0.341236 O\n0.434704 0.899234 0.281722 O\n0.565772 0.064862 0.336081 O\n0.040791 0.378215 0.403469 O\n0.425871 0.265454 0.129068 O\n0.959209 0.621785 0.596531 O\n0.934704 0.399234 0.218278 O\n0.750000 0.605240 0.422148 O\n0.750000 0.302116 0.434420 O\n0.459209 0.378215 0.403469 O\n0.040791 0.121785 0.903469 O\n0.434217 0.877308 0.951436 O\n0.250000 0.100993 0.548735 O\n0.250000 0.860571 0.775992 O\n0.023795 0.290500 0.978100 O\n0.750000 0.197884 0.934420 O\n0.925871 0.734546 0.870932 O\n0.476205 0.209500 0.478100 O\n0.459209 0.121785 0.903469 O\n0.440288 0.931421 0.430591 O\n0.559712 0.068579 0.569409 O\n0.059712 0.931421 0.430591 O\n0.934217 0.377308 0.548564 O\n0.523795 0.709500 0.021900 O\n0.250000 0.105240 0.077852 O\n0.065772 0.935138 0.663919 O\n0.574129 0.734546 0.870932 O\n0.750000 0.360571 0.724008 O\n0.440288 0.568579 0.930591 O\n0.565296 0.399234 0.218278 O\n0.565783 0.122692 0.048564 O\n0.750000 0.139429 0.224008 O\n0.965543 0.922909 0.814743 O\n0.250000 0.394760 0.577852 O\n0.250000 0.639429 0.275992 O\n0.750000 0.899007 0.451265 O\n0.250000 0.802116 0.065580 O\n0.074129 0.265454 0.129068 O\n0.534457 0.577091 0.314743 O\n0.940288 0.431421 0.069409 O\n0.750000 0.894760 0.922148 O\n0.059712 0.568579 0.930591 O\n0.978711 0.730353 0.223139 O\n0.034457 0.422909 0.685257 O\n0.434228 0.564862 0.163919 O\n0.521289 0.769647 0.723139 O\n0.565772 0.435138 0.836081 O\n0.250000 0.356608 0.245355 O\n0.965543 0.577091 0.314743 O\n0.976205 0.709500 0.021900 O\n0.023795 0.209500 0.478100 O\n0.065296 0.600766 0.781722 O\n0.250000 0.458432 0.841236 O\n0.959209 0.878215 0.096531 O\n0.750000 0.958432 0.658764 O\n0.978711 0.769647 0.723139 O\n0.934228 0.064862 0.336081 O\n0.065783 0.622692 0.451436 O\n0.540791 0.878215 0.096531 O\n0.465543 0.422909 0.685257 O\n0.934228 0.435138 0.836081 O\n0.540791 0.621785 0.596531 O\n0.250000 0.143392 0.745355 O\n0.534457 0.922909 0.814743 O\n0.250000 0.697884 0.565580 O\n0.065296 0.899234 0.281722 O\n0.478711 0.230353 0.276861 O\n0.434217 0.622692 0.451436 O\n0.750000 0.600993 0.951265 O\n0.574129 0.765454 0.370932 O\n0.476205 0.290500 0.978100 O\n0.478711 0.269647 0.776861 O\n","nsites":160,"nelements":3,"elements":["Ho","B","O"],"chemical_system":"B-Ho-O","density":5.328522405364373,"density_atomic":0.10938486026304958,"volume":1462.7252767451614,"volume_molar":5.505460943605823,"formula_full":"Ho16 B48 O96","formula_reduced":"Ho(BO2)3","formula_anonymous":"AB3C6","energy":-1380.79944622,"energy_per_atom":-8.629996538875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1314.84744622,"band_gap":5.5044,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0090808,"is_theoretical":false,"updated_at":"2021-11-28T01:34:34.393000Z","spacegroup":62}]}