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{
"count": 146323,
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"results": [
{
"id": "mp-1247679",
"created_at": "2022-09-04T14:43:21.693660Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O84\n1.0\n10.924900 -0.029268 -0.040388\n-0.039539 15.395705 0.031704\n-0.038973 0.023009 10.845590\nSr Ca Mn Al O\n4 28 24 8 84\ndirect\n0.002389 0.131167 0.492080 Sr\n0.498713 0.358693 0.010501 Sr\n0.229908 0.372124 0.261132 Sr\n0.255831 0.126299 0.248119 Sr\n0.011776 0.119705 0.998268 Ca\n0.010004 0.619104 0.510729 Ca\n0.019469 0.619143 0.997744 Ca\n0.525377 0.129961 0.511656 Ca\n0.522327 0.120884 0.974183 Ca\n0.529068 0.624078 0.495083 Ca\n0.539022 0.627841 0.006499 Ca\n0.493205 0.382169 0.512872 Ca\n0.500092 0.871608 0.979671 Ca\n0.490467 0.873870 0.496855 Ca\n0.975676 0.388688 0.005887 Ca\n0.990130 0.393554 0.499449 Ca\n0.976827 0.877075 0.001422 Ca\n0.979350 0.867446 0.523937 Ca\n0.237058 0.384256 0.740044 Ca\n0.242030 0.886473 0.249374 Ca\n0.233307 0.885833 0.756467 Ca\n0.734532 0.399038 0.257528 Ca\n0.724022 0.385697 0.747714 Ca\n0.739030 0.863739 0.243149 Ca\n0.728389 0.872615 0.750350 Ca\n0.284449 0.120585 0.745304 Ca\n0.264913 0.615241 0.267064 Ca\n0.239302 0.621057 0.730991 Ca\n0.714611 0.124953 0.241734 Ca\n0.736770 0.113736 0.750405 Ca\n0.779194 0.627185 0.256819 Ca\n0.781009 0.628089 0.762379 Ca\n0.006186 0.986632 0.251776 Mn\n0.996942 0.994644 0.761625 Mn\n0.997305 0.502668 0.251012 Mn\n0.004566 0.501908 0.755450 Mn\n0.498493 0.503219 0.245097 Mn\n0.501774 0.504571 0.741355 Mn\n0.253832 0.001676 0.000900 Mn\n0.249496 0.501399 0.500661 Mn\n0.748694 0.997447 -0.000676 Mn\n0.735945 0.996312 0.516144 Mn\n0.750404 0.502430 0.001348 Mn\n0.753738 0.501669 0.501029 Mn\n0.266002 0.736463 0.991101 Mn\n0.245544 0.758453 0.481016 Mn\n0.774270 0.241662 0.981215 Mn\n0.756873 0.250685 0.492458 Mn\n0.758691 0.749622 0.003901 Mn\n0.757496 0.748150 0.507182 Mn\n0.993530 0.261671 0.749170 Mn\n0.003939 0.748430 0.260451 Mn\n0.007861 0.751129 0.760071 Mn\n0.507212 0.250858 0.747891 Mn\n0.510007 0.746124 0.259880 Mn\n0.506606 0.744976 0.753274 Mn\n0.505890 0.979770 0.226101 Al\n0.485992 0.992242 0.743178 Al\n0.225542 0.000304 0.519487 Al\n0.235598 0.495711 0.020642 Al\n0.245085 0.252682 0.945498 Al\n0.278134 0.241970 0.499202 Al\n0.969580 0.262874 0.255261 Al\n0.507085 0.263177 0.281576 Al\n0.131145 0.779458 0.618152 O\n0.529227 0.216361 0.138588 O\n0.627111 0.275433 0.620218 O\n0.606133 0.767734 0.108504 O\n0.601518 0.768945 0.605965 O\n0.378088 0.233167 0.368346 O\n0.392037 0.227944 0.883189 O\n0.407414 0.734334 0.404508 O\n0.416290 0.727099 0.908335 O\n0.860782 0.210984 0.350627 O\n0.897890 0.190889 0.844229 O\n0.906004 0.731242 0.414743 O\n0.907720 0.730745 0.905937 O\n0.107571 0.225082 0.314472 O\n0.153599 0.237131 0.806668 O\n0.173460 0.747086 0.298172 O\n0.148885 0.727588 0.861355 O\n0.629046 0.232187 0.375858 O\n0.640576 0.233793 0.863957 O\n0.662961 0.731361 0.360534 O\n0.658743 0.737352 0.859624 O\n0.379435 0.262006 0.627842 O\n0.919176 0.247742 0.099390 O\n0.906614 0.262114 0.597162 O\n0.871280 0.772944 0.145136 O\n0.861110 0.774685 0.654475 O\n0.364343 0.478952 0.125553 O\n0.360086 0.479834 0.638538 O\n0.363051 0.004504 0.157192 O\n0.349753 0.997882 0.635276 O\n0.856201 0.486657 0.144151 O\n0.861131 0.481958 0.643059 O\n0.851811 0.996501 0.174754 O\n0.857087 0.989282 0.654495 O\n0.129792 0.019722 0.368716 O\n0.146326 0.025643 0.857999 O\n0.139628 0.506869 0.357500 O\n0.179703 0.512904 0.864673 O\n0.571707 0.036985 0.349904 O\n0.641178 0.000492 0.857686 O\n0.642774 0.523675 0.349920 O\n0.635256 0.525345 0.858415 O\n0.391985 0.011961 0.889130 O\n0.391372 0.509430 0.389487 O\n0.898958 0.009638 0.909917 O\n0.895275 0.524488 0.391195 O\n0.896495 0.517241 0.898219 O\n0.101202 0.479837 0.112918 O\n0.113603 0.491473 0.613943 O\n0.110524 0.992220 0.107356 O\n0.094278 0.987515 0.615008 O\n0.609411 0.484241 0.106198 O\n0.615417 0.482966 0.600577 O\n0.609863 0.981037 0.103263 O\n0.593308 0.977580 0.615322 O\n0.982689 0.377091 0.279676 O\n0.013596 0.380550 0.788070 O\n0.011277 0.871368 0.301368 O\n0.022249 0.869519 0.799185 O\n0.508979 0.377387 0.277454 O\n0.500915 0.379227 0.785231 O\n0.491155 0.870651 0.275940 O\n0.466409 0.868251 0.764717 O\n0.510841 0.124326 0.724351 O\n0.478701 0.626534 0.212301 O\n0.465650 0.627120 0.709391 O\n0.999823 0.626314 0.213201 O\n0.001988 0.626566 0.721839 O\n0.205073 0.170085 0.045348 O\n0.231865 0.131387 0.526330 O\n0.240158 0.622202 0.049669 O\n0.230550 0.636979 0.514008 O\n0.738743 0.121676 0.027704 O\n0.743996 0.118258 0.531161 O\n0.749992 0.628573 0.040192 O\n0.746822 0.626949 0.548285 O\n0.207521 0.345587 0.497560 O\n0.245841 0.363396 0.988814 O\n0.272680 0.889559 0.463400 O\n0.271192 0.857123 0.017453 O\n0.765979 0.378960 0.462093 O\n0.761006 0.367181 0.972953 O\n0.763695 0.881130 0.458800 O\n0.764424 0.874971 0.973086 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 3.960741393244835,
"density_atomic": 0.08113385639302335,
"volume": 1824.1460048819574,
"volume_molar": 7.422475681209996,
"formula_full": "Sr4 Ca28 Mn24 Al8 O84",
"formula_reduced": "SrCa7Mn6Al2O21",
"formula_anonymous": "AB2C6D7E21",
"energy": -1129.45841763,
"energy_per_atom": -7.631475794797297,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1031.71841763,
"band_gap": 0.1230000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 88.0000015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.251000Z",
"spacegroup": 1
},
{
"id": "mp-1247596",
"created_at": "2022-09-04T14:43:20.760570Z",
"structure_string": "Ca32 Mn32 O84\n1.0\n10.958182 -0.043554 -0.162896\n-0.057323 15.428112 -0.001474\n-0.158755 0.000975 10.942040\nCa Mn O\n32 32 84\ndirect\n0.997849 0.111256 0.511144 Ca\n0.999485 0.110242 0.006496 Ca\n0.008412 0.621525 0.511419 Ca\n0.019145 0.620449 0.993032 Ca\n0.544569 0.126953 0.473532 Ca\n0.542498 0.129621 0.983932 Ca\n0.529026 0.628122 0.511623 Ca\n0.532402 0.622308 0.973955 Ca\n0.509833 0.386820 0.983279 Ca\n0.502146 0.379145 0.507839 Ca\n0.516493 0.860760 0.981772 Ca\n0.491514 0.867778 0.508226 Ca\n0.964404 0.385340 0.006263 Ca\n0.960644 0.385084 0.500734 Ca\n0.958628 0.881387 0.000977 Ca\n0.967460 0.873641 0.513496 Ca\n0.235606 0.391453 0.251973 Ca\n0.236236 0.398189 0.774900 Ca\n0.231461 0.890832 0.269673 Ca\n0.220079 0.874003 0.736341 Ca\n0.751851 0.379740 0.252820 Ca\n0.736123 0.382475 0.752804 Ca\n0.760425 0.869810 0.255591 Ca\n0.738855 0.867892 0.750264 Ca\n0.226419 0.118786 0.239252 Ca\n0.223814 0.114907 0.744539 Ca\n0.238098 0.624859 0.261783 Ca\n0.265270 0.628692 0.740564 Ca\n0.782544 0.122981 0.254132 Ca\n0.782906 0.123607 0.752480 Ca\n0.782851 0.620261 0.255238 Ca\n0.773780 0.622544 0.758661 Ca\n0.993722 0.995949 0.254896 Mn\n0.992774 0.994181 0.755418 Mn\n0.003002 0.500747 0.251330 Mn\n0.997979 0.499219 0.754931 Mn\n0.506154 0.985217 0.230683 Mn\n0.507422 0.994628 0.732413 Mn\n0.506857 0.489997 0.244384 Mn\n0.495165 0.500839 0.749103 Mn\n0.243140 0.997244 0.014618 Mn\n0.239757 0.004242 0.514252 Mn\n0.254873 0.508168 0.010094 Mn\n0.238272 0.494611 0.511341 Mn\n0.741864 0.001142 0.996047 Mn\n0.745029 0.998442 0.495237 Mn\n0.751505 0.502597 0.001534 Mn\n0.745332 0.502240 0.504066 Mn\n0.268254 0.239233 0.957620 Mn\n0.267538 0.243398 0.452179 Mn\n0.261512 0.755337 0.978249 Mn\n0.248040 0.752021 0.498208 Mn\n0.754766 0.249182 0.004602 Mn\n0.757214 0.248431 0.503185 Mn\n0.754527 0.746208 0.000800 Mn\n0.752536 0.745710 0.505382 Mn\n0.994696 0.253474 0.257948 Mn\n0.994461 0.256095 0.764899 Mn\n0.997817 0.750820 0.263896 Mn\n0.997247 0.750110 0.750385 Mn\n0.512978 0.252365 0.248942 Mn\n0.515694 0.247587 0.749486 Mn\n0.519560 0.749983 0.261803 Mn\n0.502554 0.747493 0.746126 Mn\n0.098856 0.771310 0.608877 O\n0.583400 0.260500 0.087307 O\n0.582658 0.252841 0.591728 O\n0.596732 0.756132 0.107636 O\n0.601368 0.761576 0.600833 O\n0.398672 0.184285 0.344772 O\n0.402023 0.188682 0.849363 O\n0.406805 0.698475 0.361345 O\n0.409491 0.732358 0.896031 O\n0.911727 0.237142 0.420499 O\n0.910389 0.236122 0.925157 O\n0.894341 0.729197 0.407683 O\n0.898763 0.731957 0.902809 O\n0.165004 0.252834 0.293715 O\n0.166877 0.251699 0.809909 O\n0.160938 0.751175 0.335356 O\n0.146056 0.739256 0.850008 O\n0.658717 0.226365 0.352543 O\n0.660283 0.226069 0.850178 O\n0.659442 0.721882 0.352529 O\n0.649595 0.728611 0.853825 O\n0.354880 0.766420 0.643505 O\n0.847343 0.270809 0.155801 O\n0.853248 0.274380 0.656770 O\n0.866356 0.770843 0.141629 O\n0.850892 0.769559 0.648548 O\n0.355347 0.511516 0.166272 O\n0.349414 0.490230 0.647705 O\n0.348175 0.006953 0.165534 O\n0.347497 0.001438 0.663584 O\n0.858221 0.484072 0.145519 O\n0.854568 0.479356 0.646693 O\n0.847611 0.980669 0.143177 O\n0.846699 0.979832 0.644593 O\n0.147669 0.014417 0.363400 O\n0.151842 0.002728 0.863908 O\n0.150049 0.508130 0.356366 O\n0.148927 0.523975 0.861463 O\n0.633629 0.023616 0.338690 O\n0.632175 0.032001 0.843312 O\n0.623770 0.525148 0.365697 O\n0.642362 0.515293 0.857145 O\n0.395056 0.514650 0.902591 O\n0.887750 0.016469 0.391860 O\n0.886609 0.013949 0.895320 O\n0.891732 0.517986 0.390622 O\n0.893274 0.517648 0.898171 O\n0.111558 0.477350 0.106759 O\n0.097187 0.473114 0.616891 O\n0.096043 0.974338 0.118947 O\n0.094796 0.980308 0.618663 O\n0.611075 0.488429 0.106742 O\n0.599843 0.485700 0.612201 O\n0.585248 0.991864 0.077034 O\n0.588383 0.995453 0.578007 O\n0.997386 0.377720 0.286020 O\n0.010028 0.378886 0.800545 O\n0.994963 0.873699 0.296391 O\n0.997609 0.872160 0.792031 O\n0.471395 0.374690 0.291211 O\n0.487810 0.370887 0.770072 O\n0.472306 0.871343 0.290207 O\n0.515985 0.873766 0.774078 O\n0.486467 0.624888 0.719755 O\n0.999090 0.128131 0.217707 O\n0.999901 0.129181 0.726794 O\n0.007892 0.627799 0.216561 O\n0.990324 0.624103 0.718977 O\n0.223999 0.129293 0.024061 O\n0.221933 0.132767 0.535326 O\n0.231445 0.651533 0.054572 O\n0.230235 0.624266 0.523304 O\n0.748221 0.125301 0.040898 O\n0.754097 0.124462 0.537459 O\n0.745376 0.624418 0.039769 O\n0.745405 0.624080 0.545694 O\n0.283823 0.371648 0.474137 O\n0.293740 0.355815 0.992154 O\n0.280332 0.884083 0.475406 O\n0.294686 0.875886 0.999106 O\n0.742722 0.375594 0.466780 O\n0.748241 0.375554 0.967972 O\n0.744607 0.873125 0.464686 O\n0.741254 0.874029 0.965934 O\n",
"nsites": 148,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 3.9365521476852456,
"density_atomic": 0.08002251811190383,
"volume": 1849.4794151945603,
"volume_molar": 7.525557683124408,
"formula_full": "Ca32 Mn32 O84",
"formula_reduced": "Ca8Mn8O21",
"formula_anonymous": "A8B8C21",
"energy": -1146.21582631,
"energy_per_atom": -7.744701529121622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1035.13182631,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 119.999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.868000Z",
"spacegroup": 1
},
{
"id": "mp-649177",
"created_at": "2022-09-04T14:42:21.375058Z",
"structure_string": "Re4 Te20 O24 F100\n1.0\n18.682572 0.000000 0.000000\n0.000000 9.183991 0.000000\n0.000000 4.291239 13.647150\nRe Te O F\n4 20 24 100\ndirect\n0.537401 0.086949 0.309244 Re\n0.962599 0.086949 0.809244 Re\n0.462599 0.913051 0.690756 Re\n0.037401 0.913051 0.190756 Re\n0.115038 0.951512 0.421553 Te\n0.910443 0.649716 0.345056 Te\n0.340341 0.582371 0.742843 Te\n0.825978 0.821851 0.949653 Te\n0.410443 0.350284 0.154944 Te\n0.075489 0.755823 0.847909 Te\n0.174022 0.178149 0.050347 Te\n0.884962 0.048488 0.578447 Te\n0.159659 0.582371 0.242843 Te\n0.384962 0.951512 0.921553 Te\n0.924511 0.244177 0.152091 Te\n0.325978 0.178149 0.550347 Te\n0.674022 0.821851 0.449653 Te\n0.424511 0.755823 0.347909 Te\n0.659659 0.417629 0.257157 Te\n0.615038 0.048488 0.078447 Te\n0.089557 0.350284 0.654944 Te\n0.589557 0.649716 0.845056 Te\n0.840341 0.417629 0.757157 Te\n0.575489 0.244177 0.652091 Te\n0.079841 0.720041 0.198351 O\n0.974155 0.899533 0.106546 O\n0.107768 0.011140 0.095634 O\n0.025845 0.100467 0.893454 O\n0.107295 0.930554 0.293890 O\n0.994143 0.889068 0.804264 O\n0.579841 0.279959 0.301649 O\n0.525845 0.899533 0.606546 O\n0.474155 0.100467 0.393454 O\n0.892705 0.069446 0.706110 O\n0.005857 0.110932 0.195736 O\n0.523521 0.817925 0.801392 O\n0.476479 0.182075 0.198608 O\n0.607295 0.069446 0.206110 O\n0.976479 0.817925 0.301392 O\n0.892232 0.988860 0.904366 O\n0.420159 0.720041 0.698351 O\n0.392705 0.930554 0.793890 O\n0.494143 0.110932 0.695736 O\n0.023521 0.182075 0.698608 O\n0.505857 0.889068 0.304264 O\n0.607768 0.988860 0.404366 O\n0.392232 0.011140 0.595634 O\n0.920159 0.279959 0.801649 O\n0.581614 0.270536 0.776230 F\n0.817858 0.870444 0.066694 F\n0.750106 0.952338 0.897217 F\n0.833629 0.770003 0.833263 F\n0.671606 0.423888 0.385624 F\n0.262036 0.339967 0.503066 F\n0.682142 0.870444 0.566694 F\n0.724144 0.254618 0.282032 F\n0.850943 0.413467 0.628037 F\n0.764204 0.553936 0.717673 F\n0.597483 0.690953 0.501383 F\n0.861532 0.078199 0.190634 F\n0.167728 0.221745 0.700794 F\n0.138468 0.921801 0.809366 F\n0.224144 0.745382 0.217968 F\n0.070031 0.781593 0.973080 F\n0.013329 0.589193 0.887923 F\n0.652647 0.485598 0.889812 F\n0.275856 0.745382 0.717968 F\n0.347353 0.514402 0.110188 F\n0.832107 0.867441 0.624280 F\n0.486671 0.589193 0.387923 F\n0.250106 0.047662 0.602783 F\n0.171606 0.576112 0.114376 F\n0.166371 0.229997 0.166737 F\n0.415800 0.392109 0.275482 F\n0.403932 0.312121 0.034236 F\n0.918386 0.270536 0.276230 F\n0.513329 0.410807 0.612077 F\n0.595460 0.580137 0.232593 F\n0.847353 0.485598 0.389812 F\n0.096068 0.312121 0.534236 F\n0.167893 0.132559 0.375720 F\n0.775856 0.254618 0.782032 F\n0.328394 0.576112 0.614376 F\n0.063669 0.770219 0.476549 F\n0.666371 0.770003 0.333263 F\n0.969487 0.932545 0.596580 F\n0.378565 0.969644 0.048233 F\n0.121435 0.969644 0.548233 F\n0.846871 0.375980 0.110390 F\n0.317858 0.129556 0.433306 F\n0.332272 0.221745 0.200794 F\n0.903932 0.687879 0.465764 F\n0.361532 0.921801 0.309366 F\n0.649057 0.413467 0.128037 F\n0.737964 0.660033 0.496934 F\n0.878565 0.030356 0.451767 F\n0.404540 0.419863 0.767407 F\n0.402517 0.309047 0.498617 F\n0.084200 0.392109 0.775482 F\n0.081614 0.729464 0.723770 F\n0.570031 0.218407 0.526920 F\n0.488074 0.481313 0.110030 F\n0.149057 0.586533 0.371963 F\n0.095460 0.419863 0.267407 F\n0.621435 0.030356 0.951767 F\n0.929969 0.218407 0.026920 F\n0.152647 0.514402 0.610188 F\n0.350943 0.586533 0.871963 F\n0.469487 0.067455 0.903420 F\n0.735796 0.553936 0.217673 F\n0.749894 0.952338 0.397217 F\n0.249894 0.047662 0.102783 F\n0.986671 0.410807 0.112077 F\n0.332107 0.132559 0.875720 F\n0.667893 0.867441 0.124280 F\n0.429969 0.781593 0.473080 F\n0.298478 0.842504 0.943911 F\n0.097483 0.309047 0.998617 F\n0.030513 0.067455 0.403420 F\n0.798478 0.157496 0.556089 F\n0.902517 0.690953 0.001383 F\n0.333629 0.229997 0.666737 F\n0.530513 0.932545 0.096580 F\n0.563669 0.229781 0.023451 F\n0.596068 0.687879 0.965764 F\n0.346871 0.624020 0.389610 F\n0.418386 0.729464 0.223770 F\n0.011926 0.481313 0.610030 F\n0.667728 0.778255 0.799206 F\n0.264204 0.446064 0.782327 F\n0.915800 0.607891 0.224518 F\n0.511926 0.518687 0.889970 F\n0.701522 0.157496 0.056089 F\n0.832272 0.778255 0.299206 F\n0.584200 0.607891 0.724518 F\n0.153129 0.624020 0.889610 F\n0.237964 0.339967 0.003066 F\n0.904540 0.580137 0.732593 F\n0.638468 0.078199 0.690634 F\n0.653129 0.375980 0.610390 F\n0.436331 0.770219 0.976549 F\n0.762036 0.660033 0.996934 F\n0.201522 0.842504 0.443911 F\n0.235796 0.446064 0.282327 F\n0.988074 0.518687 0.389970 F\n0.828394 0.423888 0.885624 F\n0.936331 0.229781 0.523451 F\n0.182142 0.129556 0.933306 F\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Re",
"Te",
"O",
"F"
],
"chemical_system": "F-O-Re-Te",
"density": 3.957529029736134,
"density_atomic": 0.06320502919288377,
"volume": 2341.5858182478814,
"volume_molar": 9.52794553993819,
"formula_full": "Re4 Te20 O24 F100",
"formula_reduced": "ReTe5O6F25",
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"energy": -751.6262367100001,
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"updated_at": "2021-11-28T01:35:42.723000Z",
"spacegroup": 14
},
{
"id": "mp-1247702",
"created_at": "2022-09-04T14:42:24.670405Z",
"structure_string": "Ca32 Ti4 Mn28 O84\n1.0\n11.017753 -0.046146 -0.137966\n-0.062255 15.422239 -0.001338\n-0.134624 0.001084 10.994601\nCa Ti Mn O\n32 4 28 84\ndirect\n0.991130 0.109442 0.518178 Ca\n0.987970 0.116832 0.011895 Ca\n0.006111 0.623851 0.513745 Ca\n0.018282 0.622193 0.991996 Ca\n0.543681 0.125543 0.474981 Ca\n0.549975 0.126679 0.986542 Ca\n0.529906 0.630361 0.512462 Ca\n0.533757 0.621343 0.974009 Ca\n0.510356 0.386351 0.985988 Ca\n0.496280 0.380123 0.510984 Ca\n0.519559 0.860111 0.980913 Ca\n0.489673 0.865107 0.506321 Ca\n0.964972 0.387586 0.005399 Ca\n0.959274 0.388908 0.504216 Ca\n0.955141 0.876207 0.996470 Ca\n0.966017 0.870109 0.514873 Ca\n0.238880 0.392164 0.246720 Ca\n0.237488 0.404908 0.773355 Ca\n0.236543 0.882850 0.276410 Ca\n0.223478 0.873257 0.729377 Ca\n0.748637 0.379251 0.246670 Ca\n0.733896 0.384607 0.754594 Ca\n0.746638 0.864493 0.249476 Ca\n0.732341 0.866348 0.745588 Ca\n0.228157 0.121534 0.242744 Ca\n0.221019 0.113673 0.729662 Ca\n0.238527 0.624676 0.265518 Ca\n0.264844 0.630145 0.738984 Ca\n0.776456 0.118093 0.252021 Ca\n0.780592 0.124049 0.751417 Ca\n0.779814 0.622294 0.258054 Ca\n0.773931 0.623776 0.756327 Ca\n0.989947 0.992524 0.260961 Ti\n0.235013 0.989020 0.018795 Ti\n0.269311 0.231745 0.945916 Ti\n0.992595 0.254351 0.271550 Ti\n0.991705 0.994579 0.754634 Mn\n0.002081 0.501546 0.252829 Mn\n0.997474 0.499879 0.755970 Mn\n0.504277 0.990184 0.228801 Mn\n0.505379 0.995375 0.732676 Mn\n0.507322 0.490341 0.243625 Mn\n0.496247 0.500536 0.749424 Mn\n0.237818 0.004147 0.508503 Mn\n0.253961 0.516068 0.013067 Mn\n0.237105 0.494556 0.510244 Mn\n0.744569 0.999662 0.993121 Mn\n0.741595 0.996781 0.496671 Mn\n0.752129 0.503500 0.002453 Mn\n0.743997 0.502606 0.502267 Mn\n0.266469 0.245767 0.449214 Mn\n0.263550 0.753541 0.980353 Mn\n0.248195 0.749763 0.499015 Mn\n0.757709 0.250222 0.004041 Mn\n0.749785 0.250748 0.504178 Mn\n0.754044 0.745168 0.000570 Mn\n0.752377 0.746235 0.503877 Mn\n0.993173 0.258484 0.762839 Mn\n0.997496 0.749007 0.263357 Mn\n0.999033 0.750713 0.751713 Mn\n0.516839 0.252684 0.250211 Mn\n0.511662 0.247475 0.752554 Mn\n0.510918 0.751799 0.260831 Mn\n0.502843 0.746671 0.748348 Mn\n0.100477 0.770468 0.608630 O\n0.590248 0.260786 0.094454 O\n0.569917 0.250640 0.586224 O\n0.598305 0.758620 0.111412 O\n0.605459 0.762798 0.600285 O\n0.400936 0.187870 0.344024 O\n0.394316 0.179366 0.861796 O\n0.400199 0.703647 0.370603 O\n0.409769 0.730612 0.899642 O\n0.928103 0.236352 0.418802 O\n0.909659 0.239212 0.922374 O\n0.894241 0.729671 0.407902 O\n0.899825 0.733036 0.902615 O\n0.162402 0.255243 0.285407 O\n0.171783 0.252586 0.810404 O\n0.157836 0.748416 0.337918 O\n0.145348 0.737502 0.851688 O\n0.658717 0.223422 0.344180 O\n0.660551 0.227190 0.857108 O\n0.656526 0.725670 0.354031 O\n0.650418 0.727739 0.856252 O\n0.353245 0.763248 0.641484 O\n0.859732 0.268892 0.155522 O\n0.854137 0.277059 0.655848 O\n0.867273 0.771170 0.142694 O\n0.852928 0.771288 0.648594 O\n0.356218 0.512778 0.166980 O\n0.352854 0.487977 0.644049 O\n0.352195 0.022817 0.143448 O\n0.345434 0.006277 0.653032 O\n0.858288 0.483583 0.146464 O\n0.856030 0.479915 0.646917 O\n0.854815 0.979662 0.146007 O\n0.842654 0.979584 0.642207 O\n0.150929 0.008975 0.353053 O\n0.171111 0.011604 0.866911 O\n0.150103 0.507517 0.355398 O\n0.150569 0.525544 0.864495 O\n0.636566 0.022053 0.341600 O\n0.636434 0.030421 0.846755 O\n0.621344 0.528015 0.362907 O\n0.643290 0.516736 0.857420 O\n0.392771 0.510597 0.905457 O\n0.891013 0.012652 0.391900 O\n0.892654 0.013060 0.896655 O\n0.893726 0.519915 0.390373 O\n0.893539 0.517424 0.899325 O\n0.112124 0.476363 0.107672 O\n0.099158 0.473301 0.619803 O\n0.102368 0.969741 0.108386 O\n0.093061 0.982494 0.616789 O\n0.610976 0.488176 0.106445 O\n0.601846 0.484965 0.613375 O\n0.595353 0.989680 0.080065 O\n0.590039 0.991578 0.577419 O\n0.995743 0.378781 0.287072 O\n0.015471 0.379548 0.801442 O\n0.003278 0.872760 0.290610 O\n0.009700 0.873140 0.794135 O\n0.475182 0.374540 0.291932 O\n0.490374 0.374603 0.775603 O\n0.460532 0.871923 0.282479 O\n0.511511 0.870845 0.772601 O\n0.485507 0.623493 0.719750 O\n0.998557 0.124909 0.225022 O\n0.998645 0.131459 0.726844 O\n0.006508 0.626910 0.214290 O\n0.989458 0.624603 0.719993 O\n0.201912 0.146714 0.037556 O\n0.212298 0.132904 0.523043 O\n0.228028 0.650896 0.060489 O\n0.227112 0.621306 0.525104 O\n0.756335 0.125452 0.040551 O\n0.754677 0.123552 0.534063 O\n0.745251 0.624432 0.042091 O\n0.745559 0.624780 0.544184 O\n0.281104 0.373180 0.470484 O\n0.305337 0.334718 0.016492 O\n0.278460 0.883657 0.478366 O\n0.295702 0.878217 0.995684 O\n0.743702 0.377123 0.461686 O\n0.749033 0.376344 0.970898 O\n0.747927 0.872753 0.459511 O\n0.743048 0.872605 0.963951 O\n",
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.8726549264837264,
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"volume": 1867.867216533796,
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"formula_full": "Ca32 Ti4 Mn28 O84",
"formula_reduced": "Ca8TiMn7O21",
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"spacegroup": 1
},
{
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{
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{
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}