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{
"id": "mp-29298",
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"structure_string": "Ba8 Ti26 O60\n1.0\n4.990979 -8.638692 0.000000\n4.990979 8.638692 0.000000\n0.000000 0.000000 14.207428\nBa Ti O\n8 26 60\ndirect\n0.184786 0.478370 0.409665 Ba\n0.315214 0.021630 0.909665 Ba\n0.978370 0.684786 0.090335 Ba\n0.521630 0.815214 0.590335 Ba\n0.815214 0.521630 0.590335 Ba\n0.684786 0.978370 0.090335 Ba\n0.021630 0.315214 0.909665 Ba\n0.478370 0.184786 0.409665 Ba\n0.183972 0.816028 0.500000 Ti\n0.316028 0.683972 0.000000 Ti\n0.816028 0.183972 0.500000 Ti\n0.683972 0.316028 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.851748 0.501220 0.335498 Ti\n0.648252 0.998780 0.835498 Ti\n0.001220 0.351748 0.164502 Ti\n0.498780 0.148252 0.664502 Ti\n0.148252 0.498780 0.664502 Ti\n0.351748 0.001220 0.164502 Ti\n0.998780 0.648252 0.835498 Ti\n0.501220 0.851748 0.335498 Ti\n0.036450 0.853077 0.319229 Ti\n0.463550 0.646923 0.819229 Ti\n0.353077 0.536450 0.180771 Ti\n0.146923 0.963550 0.680771 Ti\n0.963550 0.146923 0.680771 Ti\n0.536450 0.353077 0.180771 Ti\n0.646923 0.463550 0.819229 Ti\n0.853077 0.036450 0.319229 Ti\n0.662911 0.662911 0.347406 Ti\n0.837089 0.837089 0.847406 Ti\n0.162911 0.162911 0.152594 Ti\n0.337089 0.337089 0.652594 Ti\n0.860525 0.349571 0.068440 O\n0.639475 0.150429 0.568440 O\n0.849571 0.360525 0.431560 O\n0.650429 0.139475 0.931560 O\n0.139475 0.650429 0.931560 O\n0.360525 0.849571 0.431560 O\n0.150429 0.639475 0.568440 O\n0.349571 0.860525 0.068440 O\n0.029760 0.685381 0.405235 O\n0.470240 0.814619 0.905235 O\n0.185381 0.529760 0.094765 O\n0.314619 0.970240 0.594765 O\n0.970240 0.314619 0.594765 O\n0.529760 0.185381 0.094765 O\n0.814619 0.470240 0.905235 O\n0.685381 0.029760 0.405235 O\n0.859912 0.859912 0.404276 O\n0.640088 0.640088 0.904276 O\n0.359912 0.359912 0.095724 O\n0.140088 0.140088 0.595724 O\n0.988414 0.162929 0.424433 O\n0.511586 0.337071 0.924433 O\n0.662929 0.488414 0.075567 O\n0.837071 0.011586 0.575567 O\n0.011586 0.837071 0.575567 O\n0.488414 0.662929 0.075567 O\n0.337071 0.511586 0.924433 O\n0.162929 0.988414 0.424433 O\n0.987839 0.487839 0.250000 O\n0.512161 0.012161 0.750000 O\n0.012161 0.512161 0.750000 O\n0.487839 0.987839 0.250000 O\n0.356624 0.673443 0.266008 O\n0.143376 0.826557 0.766008 O\n0.173443 0.856624 0.233992 O\n0.326557 0.643376 0.733992 O\n0.643376 0.326557 0.733992 O\n0.856624 0.173443 0.233992 O\n0.826557 0.143376 0.766008 O\n0.673443 0.356624 0.266008 O\n0.179932 0.354020 0.232767 O\n0.320068 0.145980 0.732767 O\n0.854020 0.679932 0.267233 O\n0.645980 0.820068 0.767233 O\n0.820068 0.645980 0.767233 O\n0.679932 0.854020 0.267233 O\n0.145980 0.320068 0.732767 O\n0.354020 0.179932 0.232767 O\n0.692829 0.525595 0.416759 O\n0.807171 0.974405 0.916759 O\n0.025595 0.192829 0.083241 O\n0.474405 0.307171 0.583241 O\n0.307171 0.474405 0.583241 O\n0.192829 0.025595 0.083241 O\n0.974405 0.807171 0.916759 O\n0.525595 0.692829 0.416759 O\n0.018339 0.018339 0.249469 O\n0.481661 0.481661 0.749469 O\n0.518339 0.518339 0.250531 O\n0.981661 0.981661 0.750531 O\n",
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],
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"volume": 1225.1215865279116,
"volume_molar": 7.848781534240004,
"formula_full": "Ba8 Ti26 O60",
"formula_reduced": "Ba4Ti13O30",
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"spacegroup": 64
},
{
"id": "mp-1211527",
"created_at": "2022-09-04T14:48:23.019058Z",
"structure_string": "K2 Mn2 P6 O18\n1.0\n3.380223 -5.854718 0.000000\n3.380223 5.854718 0.000000\n0.000000 0.000000 10.184388\nK Mn P O\n2 2 6 18\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.666667 0.333333 0.000000 Mn\n0.666667 0.333333 0.500000 Mn\n0.384830 0.439493 0.250000 P\n0.560507 0.945338 0.250000 P\n0.384830 0.945338 0.750000 P\n0.054662 0.615170 0.250000 P\n0.560507 0.615170 0.750000 P\n0.054662 0.439493 0.750000 P\n0.934240 0.599257 0.123471 O\n0.400743 0.334983 0.123471 O\n0.934240 0.599257 0.376529 O\n0.934240 0.334983 0.623471 O\n0.665017 0.065760 0.123471 O\n0.400743 0.334983 0.376529 O\n0.400743 0.065760 0.623471 O\n0.934240 0.334983 0.876529 O\n0.665017 0.065760 0.376529 O\n0.400743 0.065760 0.876529 O\n0.665017 0.599257 0.623471 O\n0.665017 0.599257 0.876529 O\n0.141364 0.431659 0.250000 O\n0.568341 0.709705 0.250000 O\n0.141364 0.709705 0.750000 O\n0.290295 0.858636 0.250000 O\n0.568341 0.858636 0.750000 O\n0.290295 0.431659 0.750000 O\n",
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"formula_full": "K2 Mn2 P6 O18",
"formula_reduced": "KMn(PO3)3",
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{
"id": "mp-18843",
"created_at": "2022-09-04T14:48:24.237985Z",
"structure_string": "Ca12 Fe4 Rh4 O24\n1.0\n6.461419 0.018120 -0.166835\n-0.154070 6.477283 6.296714\n0.189260 -6.441043 6.630383\nCa Fe Rh O\n12 4 4 24\ndirect\n0.617384 0.566308 0.683692 Ca\n0.617384 0.066308 0.183692 Ca\n0.250000 0.750000 0.132616 Ca\n0.250000 0.250000 0.632616 Ca\n0.882616 0.433692 0.183692 Ca\n0.882616 0.933692 0.683692 Ca\n0.382616 0.433692 0.316308 Ca\n0.382616 0.933692 0.816308 Ca\n0.117384 0.566308 0.816308 Ca\n0.117384 0.066308 0.316308 Ca\n0.750000 0.250000 0.867384 Ca\n0.750000 0.750000 0.367384 Ca\n0.250000 0.750000 0.500000 Fe\n0.750000 0.750000 0.000000 Fe\n0.250000 0.250000 0.000000 Fe\n0.750000 0.250000 0.500000 Fe\n0.000000 0.000000 0.000000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.799688 0.532190 0.931055 O\n0.799688 0.032190 0.431055 O\n0.601135 0.631467 0.168222 O\n0.601135 0.131467 0.668222 O\n0.463245 0.700411 0.900723 O\n0.463245 0.200411 0.400723 O\n0.036755 0.799589 0.900723 O\n0.036755 0.299589 0.400723 O\n0.898865 0.368533 0.668222 O\n0.898865 0.868533 0.168222 O\n0.700312 0.467810 0.431055 O\n0.700312 0.967810 0.931055 O\n0.200312 0.467810 0.068945 O\n0.200312 0.967810 0.568945 O\n0.398865 0.368533 0.831778 O\n0.398865 0.868533 0.331778 O\n0.536755 0.299589 0.099277 O\n0.536755 0.799589 0.599277 O\n0.963245 0.200411 0.099277 O\n0.963245 0.700411 0.599277 O\n0.299688 0.532190 0.568945 O\n0.299688 0.032190 0.068945 O\n0.101135 0.631467 0.331778 O\n0.101135 0.131467 0.831778 O\n",
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"spacegroup": 167
},
{
"id": "mp-882899",
"created_at": "2022-09-04T14:48:25.696952Z",
"structure_string": "Li17 Fe4 C16 O48\n1.0\n8.507661 0.000000 0.000000\n-0.100994 9.728504 0.000000\n-0.256307 -0.034503 11.274126\nLi Fe C O\n17 4 16 48\ndirect\n0.562433 0.370432 0.072969 Li\n0.555928 0.859586 0.155299 Li\n0.042377 0.645395 0.150723 Li\n0.699779 0.103730 0.233590 Li\n0.197179 0.391581 0.220327 Li\n0.535718 0.342541 0.322741 Li\n0.043168 0.160388 0.316452 Li\n0.084632 0.586419 0.422572 Li\n0.412706 0.093364 0.577566 Li\n0.959604 0.839324 0.679480 Li\n0.464737 0.659922 0.669748 Li\n0.803814 0.601492 0.771493 Li\n0.296230 0.895187 0.776959 Li\n0.951049 0.353843 0.845675 Li\n0.447607 0.142028 0.851279 Li\n0.942149 0.872632 0.941867 Li\n0.451886 0.633783 0.924302 Li\n0.711214 0.613577 0.296803 Fe\n0.219065 0.894665 0.297439 Fe\n0.782765 0.107756 0.702368 Fe\n0.278992 0.396129 0.705244 Fe\n0.742321 0.628362 0.034372 C\n0.252575 0.868834 0.030137 C\n0.860523 0.366820 0.211598 C\n0.373370 0.136909 0.203915 C\n0.878389 0.868831 0.285219 C\n0.368875 0.634249 0.282460 C\n0.701457 0.145665 0.493080 C\n0.217450 0.352847 0.490381 C\n0.792432 0.644542 0.507922 C\n0.282395 0.847990 0.511160 C\n0.621822 0.365095 0.718017 C\n0.127098 0.131591 0.715344 C\n0.631520 0.864139 0.792574 C\n0.134668 0.634415 0.792981 C\n0.752114 0.119030 0.964893 C\n0.262547 0.386626 0.966601 C\n0.631068 0.189779 0.993807 O\n0.125211 0.345753 0.990924 O\n0.788449 0.007990 0.015523 O\n0.334081 0.482830 0.025290 O\n0.663658 0.677168 0.124515 O\n0.160134 0.834066 0.117427 O\n0.877682 0.236924 0.214082 O\n0.393766 0.268537 0.194715 O\n0.971158 0.453066 0.193782 O\n0.481271 0.051381 0.180931 O\n0.716276 0.416929 0.228404 O\n0.237197 0.089840 0.239281 O\n0.741254 0.912861 0.266821 O\n0.909569 0.736893 0.279532 O\n0.228253 0.589187 0.267574 O\n0.403455 0.765008 0.275395 O\n0.995236 0.952962 0.312066 O\n0.482369 0.548651 0.305862 O\n0.637227 0.183148 0.396245 O\n0.156236 0.324783 0.390143 O\n0.850429 0.547251 0.440909 O\n0.315174 0.964215 0.457052 O\n0.669905 0.703953 0.460454 O\n0.183400 0.769900 0.450950 O\n0.824201 0.205484 0.541891 O\n0.314157 0.273570 0.549058 O\n0.644367 0.044242 0.557320 O\n0.187854 0.468605 0.547262 O\n0.853709 0.679664 0.606877 O\n0.342361 0.816886 0.610814 O\n0.508074 0.450895 0.691405 O\n0.011660 0.045103 0.693499 O\n0.587309 0.233113 0.720791 O\n0.759528 0.408596 0.739504 O\n0.094299 0.261681 0.725008 O\n0.267725 0.087909 0.726383 O\n0.774933 0.909402 0.767341 O\n0.282340 0.593962 0.776639 O\n0.524044 0.951734 0.808102 O\n0.029198 0.541832 0.800186 O\n0.609224 0.732729 0.799979 O\n0.107041 0.764071 0.800009 O\n0.836142 0.167158 0.877150 O\n0.338400 0.328040 0.879112 O\n0.680438 0.526977 0.976770 O\n0.209158 0.963037 0.959480 O\n0.873267 0.684227 0.006664 O\n0.382199 0.804696 0.016389 O\n",
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{
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"structure_string": "Pr4 Pd4 Pb2\n1.0\n8.105656 0.000000 0.000000\n0.000000 8.105656 0.000000\n0.000000 0.000000 3.804276\nPr Pd Pb\n4 4 2\ndirect\n0.323700 0.823700 0.500000 Pr\n0.676300 0.176300 0.500000 Pr\n0.823700 0.676300 0.500000 Pr\n0.176300 0.323700 0.500000 Pr\n0.877462 0.377462 0.000000 Pd\n0.622538 0.877462 0.000000 Pd\n0.377462 0.122538 0.000000 Pd\n0.122538 0.622538 0.000000 Pd\n0.500000 0.500000 0.000000 Pb\n0.000000 0.000000 0.000000 Pb\n",
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{
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"structure_string": "Ca6 Al4 S2 O32\n1.0\n4.596489 7.211289 0.000000\n-4.596489 7.211289 0.000000\n0.000000 0.854967 9.908483\nCa Al S O\n6 4 2 32\ndirect\n0.029049 0.482074 0.304750 Ca\n0.517926 0.970951 0.195250 Ca\n0.970951 0.517926 0.695250 Ca\n0.482074 0.029049 0.804750 Ca\n0.024500 0.975500 0.750000 Ca\n0.975500 0.024500 0.250000 Ca\n0.307856 0.097201 0.498939 Al\n0.902799 0.692144 0.001061 Al\n0.692144 0.902799 0.501061 Al\n0.097201 0.307856 0.998939 Al\n0.657360 0.342640 0.750000 S\n0.342640 0.657360 0.250000 S\n0.729304 0.991082 0.331193 O\n0.008918 0.270696 0.168807 O\n0.270696 0.008918 0.668807 O\n0.991082 0.729304 0.831193 O\n0.873043 0.924121 0.579449 O\n0.075879 0.126957 0.920551 O\n0.126957 0.075879 0.420551 O\n0.924121 0.873043 0.079449 O\n0.860607 0.679999 0.487231 O\n0.320001 0.139393 0.012769 O\n0.139393 0.320001 0.512769 O\n0.679999 0.860607 0.987231 O\n0.168901 0.677645 0.306769 O\n0.322355 0.831099 0.193231 O\n0.831099 0.322355 0.693231 O\n0.677645 0.168901 0.806769 O\n0.521759 0.413584 0.648330 O\n0.586416 0.478241 0.851670 O\n0.478241 0.586416 0.351670 O\n0.413584 0.521759 0.148330 O\n0.134225 0.694210 0.632684 O\n0.305790 0.865775 0.867316 O\n0.865775 0.305790 0.367316 O\n0.694210 0.134225 0.132684 O\n0.216613 0.285274 0.825342 O\n0.714726 0.783387 0.674658 O\n0.783387 0.714726 0.174658 O\n0.285274 0.216613 0.325342 O\n0.509586 0.106616 0.550185 O\n0.893384 0.490414 0.949815 O\n0.490414 0.893384 0.449815 O\n0.106616 0.509586 0.050185 O\n",
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{
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