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{
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{
"id": "mp-532617",
"created_at": "2022-09-04T14:48:26.990636Z",
"structure_string": "Rb16 Yb3 Ti13 P24 O96\n1.0\n10.162126 -0.028412 0.002062\n-0.028433 10.159793 0.005985\n0.004196 0.011914 20.323235\nO P Rb Ti Yb\n96 24 16 13 3\ndirect\n0.005828 0.077951 0.173172 O\n0.004743 0.106282 0.667484 O\n0.026282 0.931995 0.400597 O\n0.991736 0.971587 0.895414 O\n0.027919 0.809826 0.128448 O\n0.010483 0.787734 0.621932 O\n0.035976 0.290675 0.236926 O\n0.030544 0.304137 0.743495 O\n0.065360 0.170720 0.375176 O\n0.079671 0.199229 0.867674 O\n0.078267 0.378928 0.000998 O\n0.084601 0.350031 0.505258 O\n0.136812 0.992793 0.293272 O\n0.144687 1.005046 0.797447 O\n0.199517 0.761633 0.236531 O\n0.203923 0.745749 0.747855 O\n0.191968 0.733677 0.043065 O\n0.190045 0.723529 0.538991 O\n0.210496 0.524920 0.265395 O\n0.209232 0.504392 0.769188 O\n0.245413 0.434121 0.416909 O\n0.229726 0.422612 0.903931 O\n0.257357 0.020509 0.401487 O\n0.226401 0.017016 0.914276 O\n0.251071 0.975438 0.165562 O\n0.256320 0.990418 0.643977 O\n0.276992 0.592645 0.151825 O\n0.273759 0.587335 0.656904 O\n0.293980 0.501436 0.017037 O\n0.297337 0.471166 0.535925 O\n0.329367 0.246550 0.281370 O\n0.306075 0.269129 0.794728 O\n0.306824 0.241554 0.490983 O\n0.295439 0.261426 0.994767 O\n0.346204 0.011350 0.053757 O\n0.370941 0.001435 0.534857 O\n0.423228 0.653049 0.249687 O\n0.422929 0.635096 0.753726 O\n0.418102 0.810266 0.118752 O\n0.416723 0.809041 0.611169 O\n0.467476 0.702925 0.995740 O\n0.454551 0.700511 0.489551 O\n0.478019 0.197914 0.378620 O\n0.495030 0.197589 0.868944 O\n0.487200 0.037629 0.156106 O\n0.497818 0.035422 0.641281 O\n0.492595 0.915861 0.424739 O\n0.489404 0.891725 0.915747 O\n0.502398 0.415162 0.317439 O\n0.509278 0.415839 0.813072 O\n0.516883 0.533662 0.100696 O\n0.519900 0.546648 0.602366 O\n0.529918 0.658241 0.878968 O\n0.519433 0.694339 0.371371 O\n0.524078 0.205934 0.746869 O\n0.570615 0.197635 0.265195 O\n0.580323 0.306057 0.140850 O\n0.587125 0.313855 0.632387 O\n0.591053 0.143988 0.494076 O\n0.603309 0.164166 0.997992 O\n0.647661 0.509746 0.206868 O\n0.654980 0.510628 0.705586 O\n0.698651 0.741524 0.265726 O\n0.661942 0.753105 0.766438 O\n0.685350 0.774565 0.458197 O\n0.692889 0.767822 0.958140 O\n0.707356 0.975272 0.228476 O\n0.690863 0.990504 0.734939 O\n0.732540 0.084711 0.097213 O\n0.733657 0.086485 0.594514 O\n0.753296 0.465373 0.096108 O\n0.754041 0.482560 0.591841 O\n0.727960 0.522634 0.350349 O\n0.752565 0.526468 0.841923 O\n0.777568 0.921032 0.344995 O\n0.756896 0.913348 0.848778 O\n0.804435 0.016172 0.480335 O\n0.797808 0.011462 0.984148 O\n0.810096 0.222241 0.203231 O\n0.803115 0.231958 0.707589 O\n0.812312 0.254176 0.511328 O\n0.832434 0.247768 0.013086 O\n0.845370 0.494465 0.458925 O\n0.846658 0.491777 0.956631 O\n0.919529 0.850791 0.247299 O\n0.889399 0.842517 0.747323 O\n0.897672 0.692384 0.384651 O\n0.916262 0.693342 0.888682 O\n0.958049 0.786823 0.503329 O\n0.964291 0.803450 0.008785 O\n0.978177 0.303219 0.118543 O\n0.964214 0.333802 0.625706 O\n0.967582 0.466869 0.351084 O\n0.987828 0.466491 0.853383 O\n0.988349 0.590576 0.072903 O\n0.998453 0.572859 0.563357 O\n0.044077 0.731740 0.063133 P\n0.041710 0.719446 0.557834 P\n0.120260 0.034068 0.366962 P\n0.115996 0.047497 0.866792 P\n0.231388 0.374886 0.484863 P\n0.224745 0.387768 0.978658 P\n0.278092 0.631628 0.226232 P\n0.277045 0.620338 0.731831 P\n0.375331 0.957380 0.120842 P\n0.382818 0.958406 0.608253 P\n0.465564 0.266794 0.309429 P\n0.457023 0.272221 0.807466 P\n0.546005 0.760876 0.935659 P\n0.538596 0.772310 0.436520 P\n0.623706 0.453270 0.136914 P\n0.629096 0.461093 0.634598 P\n0.736864 0.127791 0.023694 P\n0.731877 0.124496 0.520533 P\n0.777175 0.872439 0.272287 P\n0.755658 0.875490 0.774493 P\n0.862267 0.542950 0.386846 P\n0.875419 0.545566 0.886561 P\n0.958816 0.222511 0.183560 P\n0.951500 0.238935 0.686242 P\n0.077712 0.074273 0.033234 Rb\n0.076122 0.065425 0.533603 Rb\n0.200189 0.699697 0.392137 Rb\n0.208103 0.720076 0.896858 Rb\n0.288153 0.296704 0.145714 Rb\n0.288977 0.286575 0.650853 Rb\n0.428017 0.934566 0.287125 Rb\n0.416544 0.934401 0.782026 Rb\n0.562674 0.424505 0.963115 Rb\n0.561378 0.428800 0.464368 Rb\n0.708325 0.792339 0.103519 Rb\n0.711923 0.796176 0.605835 Rb\n0.800293 0.214867 0.351580 Rb\n0.788417 0.203282 0.854403 Rb\n0.937094 0.562755 0.216860 Rb\n0.938210 0.575936 0.714117 Rb\n0.089918 0.914833 0.208270 Ti\n0.139574 0.357899 0.823003 Ti\n0.359723 0.647431 0.070078 Ti\n0.357750 0.638691 0.573094 Ti\n0.415065 0.086750 0.453521 Ti\n0.584187 0.586835 0.292827 Ti\n0.587598 0.584416 0.792871 Ti\n0.645458 0.138792 0.180831 Ti\n0.641192 0.144125 0.677462 Ti\n0.857409 0.855127 0.428897 Ti\n0.855083 0.862003 0.929651 Ti\n0.913485 0.412855 0.541848 Ti\n0.913437 0.412656 0.042836 Ti\n0.082269 0.914224 0.704837 Yb\n0.150260 0.351132 0.324989 Yb\n0.415497 0.085514 0.957069 Yb\n",
"nsites": 152,
"nelements": 5,
"elements": [
"O",
"P",
"Rb",
"Ti",
"Yb"
],
"chemical_system": "O-P-Rb-Ti-Yb",
"density": 3.7893230208815685,
"density_atomic": 0.07244107402316986,
"volume": 2098.25712897884,
"volume_molar": 8.313157750910557,
"formula_full": "Rb16 Yb3 Ti13 P24 O96",
"formula_reduced": "Rb16Yb3Ti13(PO4)24",
"formula_anonymous": "A3B13C16D24E96",
"energy": -1183.52728945,
"energy_per_atom": -7.7863637463815785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1117.57528945,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.6437555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:17.446000Z",
"spacegroup": 1
},
{
"id": "mp-720941",
"created_at": "2022-09-04T14:47:29.820079Z",
"structure_string": "K8 Ba8 Cr16 P24 O96\n1.0\n9.944789 0.000000 0.000000\n0.000000 9.942021 0.000000\n0.000000 0.024542 19.889674\nK Ba Cr P O\n8 8 16 24 96\ndirect\n0.933215 0.066903 0.408345 K\n0.703759 0.298576 0.023247 K\n0.065888 0.433688 0.157732 K\n0.067105 0.433648 0.658474 K\n0.567105 0.566352 0.341526 K\n0.565888 0.566312 0.842268 K\n0.203759 0.701424 0.976753 K\n0.433215 0.933097 0.591655 K\n0.931431 0.069205 0.909717 Ba\n0.294403 0.206620 0.272667 Ba\n0.296509 0.207120 0.772587 Ba\n0.705286 0.294863 0.522319 Ba\n0.205286 0.705137 0.477681 Ba\n0.796509 0.792880 0.227413 Ba\n0.794403 0.793380 0.727333 Ba\n0.431431 0.930795 0.090283 Ba\n0.086320 0.088532 0.082140 Cr\n0.087097 0.086521 0.581364 Cr\n0.648426 0.149761 0.198304 Cr\n0.646508 0.147174 0.698696 Cr\n0.353107 0.355175 0.949016 Cr\n0.353028 0.353094 0.448514 Cr\n0.912900 0.413547 0.331367 Cr\n0.913906 0.414899 0.831904 Cr\n0.413906 0.585101 0.168096 Cr\n0.412900 0.586453 0.668633 Cr\n0.853107 0.644825 0.050984 Cr\n0.853028 0.646906 0.551486 Cr\n0.146508 0.852826 0.301304 Cr\n0.148426 0.850239 0.801696 Cr\n0.586320 0.911468 0.917860 Cr\n0.587097 0.913479 0.418636 Cr\n0.274445 0.039954 0.938464 P\n0.274369 0.040240 0.438710 P\n0.959653 0.127645 0.237955 P\n0.959781 0.127734 0.737327 P\n0.627528 0.225715 0.354866 P\n0.626782 0.226718 0.855395 P\n0.373114 0.275277 0.104229 P\n0.372389 0.274369 0.604823 P\n0.040271 0.372470 0.487759 P\n0.040629 0.374171 0.988326 P\n0.725930 0.459224 0.188372 P\n0.725587 0.459696 0.688791 P\n0.225930 0.540776 0.811628 P\n0.225587 0.540304 0.311209 P\n0.540629 0.625829 0.011674 P\n0.540271 0.627530 0.512241 P\n0.873114 0.724723 0.895771 P\n0.872389 0.725631 0.395177 P\n0.126782 0.773282 0.144605 P\n0.127528 0.774285 0.645134 P\n0.459781 0.872266 0.262673 P\n0.459653 0.872355 0.762045 P\n0.774445 0.960046 0.061536 P\n0.774369 0.959760 0.561290 P\n0.422465 0.004997 0.951854 O\n0.422230 0.005453 0.451113 O\n0.198752 0.014827 0.005484 O\n0.197921 0.013158 0.505134 O\n0.052579 0.023364 0.272597 O\n0.051431 0.023381 0.773382 O\n0.702835 0.049403 0.113896 O\n0.705043 0.052418 0.613398 O\n0.652140 0.077708 0.372240 O\n0.654054 0.077421 0.872296 O\n0.812178 0.076268 0.245096 O\n0.812422 0.076126 0.745458 O\n0.994489 0.152090 0.163981 O\n0.994631 0.152295 0.663711 O\n0.259469 0.187452 0.913013 O\n0.259795 0.187961 0.413127 O\n0.240881 0.196339 0.118769 O\n0.239624 0.197764 0.618309 O\n0.475196 0.202322 0.151424 O\n0.476610 0.204795 0.651198 O\n0.013313 0.239629 0.526101 O\n0.014216 0.237644 0.024571 O\n0.576474 0.239524 0.781069 O\n0.575996 0.240169 0.281126 O\n0.421995 0.258097 0.030995 O\n0.423789 0.259721 0.531060 O\n0.986877 0.260302 0.276113 O\n0.986478 0.259260 0.776782 O\n0.521303 0.294647 0.899923 O\n0.523326 0.295082 0.401233 O\n0.760317 0.302034 0.368380 O\n0.762230 0.299397 0.867429 O\n0.740922 0.311930 0.164033 O\n0.740263 0.312059 0.663176 O\n0.005379 0.347895 0.413876 O\n0.005119 0.345709 0.913852 O\n0.188244 0.421746 0.995207 O\n0.187891 0.423761 0.495111 O\n0.347569 0.422031 0.122613 O\n0.347797 0.422180 0.622190 O\n0.295161 0.447557 0.363383 O\n0.295389 0.446256 0.862772 O\n0.948730 0.476980 0.022756 O\n0.947613 0.476621 0.522575 O\n0.801693 0.487223 0.255286 O\n0.802200 0.486879 0.755081 O\n0.577822 0.494649 0.201249 O\n0.577784 0.494425 0.701070 O\n0.077784 0.505575 0.298930 O\n0.077822 0.505351 0.798751 O\n0.302200 0.513121 0.244919 O\n0.301693 0.512777 0.744714 O\n0.448730 0.523020 0.977244 O\n0.447613 0.523379 0.477425 O\n0.795389 0.553744 0.137228 O\n0.795161 0.552443 0.636617 O\n0.847569 0.577969 0.877387 O\n0.847797 0.577820 0.377810 O\n0.688244 0.578254 0.004793 O\n0.687891 0.576239 0.504889 O\n0.505119 0.654291 0.086148 O\n0.505379 0.652105 0.586124 O\n0.240263 0.687941 0.336824 O\n0.240922 0.688070 0.835967 O\n0.262230 0.700603 0.132571 O\n0.260317 0.697966 0.631620 O\n0.021303 0.705353 0.100077 O\n0.023326 0.704918 0.598767 O\n0.486478 0.740740 0.223218 O\n0.486877 0.739698 0.723887 O\n0.921995 0.741903 0.969005 O\n0.923789 0.740279 0.468940 O\n0.076474 0.760476 0.218931 O\n0.075996 0.759831 0.718874 O\n0.514216 0.762356 0.975429 O\n0.513313 0.760371 0.473899 O\n0.976610 0.795205 0.348802 O\n0.975196 0.797678 0.848576 O\n0.740881 0.803661 0.881231 O\n0.739624 0.802236 0.381691 O\n0.759469 0.812548 0.086987 O\n0.759795 0.812039 0.586873 O\n0.494631 0.847705 0.336289 O\n0.494489 0.847910 0.836019 O\n0.312422 0.923874 0.254542 O\n0.312178 0.923732 0.754904 O\n0.154054 0.922579 0.127704 O\n0.152140 0.922292 0.627760 O\n0.202835 0.950597 0.886104 O\n0.205043 0.947582 0.386602 O\n0.551431 0.976619 0.226618 O\n0.552579 0.976636 0.727403 O\n0.698752 0.985173 0.994516 O\n0.697921 0.986842 0.494866 O\n0.922465 0.995003 0.048146 O\n0.922230 0.994547 0.548887 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"K",
"Ba",
"Cr",
"P",
"O"
],
"chemical_system": "Ba-Cr-K-O-P",
"density": 3.8189539469003804,
"density_atomic": 0.07729398060037779,
"volume": 1966.5179464085859,
"volume_molar": 7.791215710749105,
"formula_full": "K8 Ba8 Cr16 P24 O96",
"formula_reduced": "KBaCr2(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1206.5577716599998,
"energy_per_atom": -7.937880076710525,
"energy_above_hull": null,
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"energy_uncorrected": -1108.62177166,
"band_gap": 2.7328,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9992299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.522000Z",
"spacegroup": 4
},
{
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"elements": [
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},
{
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{
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{
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{
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{
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"elements": [
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"formula_full": "Rb8 W36 O108",
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"updated_at": "2021-11-28T01:36:20.947000Z",
"spacegroup": 189
},
{
"id": "mp-1247617",
"created_at": "2022-09-04T14:44:10.223223Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O88\n1.0\n10.863074 -0.023064 -0.060379\n-0.031841 15.279474 0.047636\n-0.059320 0.033826 10.816441\nSr Ca Mn Al O\n4 28 24 8 88\ndirect\n0.005879 0.118257 0.501385 Sr\n0.499648 0.367650 0.005116 Sr\n0.237320 0.377365 0.254028 Sr\n0.256141 0.118430 0.254455 Sr\n0.022874 0.118498 0.985469 Ca\n0.020992 0.627654 0.500332 Ca\n0.020574 0.626906 0.996850 Ca\n0.525657 0.126832 0.507307 Ca\n0.528133 0.121481 0.974161 Ca\n0.520956 0.625585 0.499579 Ca\n0.527785 0.629849 0.998396 Ca\n0.479319 0.383347 0.511275 Ca\n0.496094 0.875601 0.979309 Ca\n0.482117 0.871900 0.510543 Ca\n0.971200 0.382189 0.000068 Ca\n0.974112 0.388413 0.506589 Ca\n0.981788 0.874901 0.010339 Ca\n0.974205 0.872593 0.507411 Ca\n0.235982 0.380290 0.740899 Ca\n0.222916 0.879467 0.245789 Ca\n0.237327 0.876213 0.757493 Ca\n0.735564 0.389142 0.251877 Ca\n0.729678 0.373672 0.749619 Ca\n0.743085 0.866911 0.244786 Ca\n0.727209 0.874776 0.742776 Ca\n0.276715 0.117166 0.739430 Ca\n0.265625 0.621356 0.258302 Ca\n0.258481 0.630477 0.746225 Ca\n0.748757 0.120012 0.252835 Ca\n0.765500 0.118660 0.755619 Ca\n0.777148 0.626337 0.254111 Ca\n0.775108 0.624554 0.758526 Ca\n0.995319 0.992636 0.253436 Mn\n0.998752 0.995773 0.755795 Mn\n0.998955 0.503234 0.252008 Mn\n0.005307 0.500264 0.752963 Mn\n0.498833 0.504327 0.246786 Mn\n0.505907 0.501245 0.741288 Mn\n0.258066 0.001412 0.001763 Mn\n0.247711 0.501355 0.502730 Mn\n0.751760 0.996794 0.994333 Mn\n0.743698 0.998982 0.500993 Mn\n0.750369 0.502613 0.003539 Mn\n0.750784 0.502396 0.499616 Mn\n0.249677 0.745079 0.994537 Mn\n0.251338 0.753610 0.497352 Mn\n0.756804 0.244011 0.003884 Mn\n0.750823 0.251379 0.504478 Mn\n0.752095 0.750276 0.998408 Mn\n0.752289 0.747594 0.501971 Mn\n0.992805 0.249923 0.756810 Mn\n0.004160 0.747416 0.252826 Mn\n0.000045 0.751267 0.749715 Mn\n0.501330 0.248333 0.744235 Mn\n0.509500 0.747051 0.256888 Mn\n0.499604 0.748870 0.749112 Mn\n0.511508 0.978264 0.225978 Al\n0.498590 0.998175 0.742228 Al\n0.230540 0.993643 0.516775 Al\n0.231846 0.496950 0.016505 Al\n0.251592 0.253179 0.950704 Al\n0.278187 0.241840 0.483836 Al\n0.978675 0.267724 0.278696 Al\n0.520965 0.263332 0.275899 Al\n0.116378 0.769492 0.113310 O\n0.104091 0.769949 0.600563 O\n0.560990 0.234727 0.125387 O\n0.607171 0.274378 0.604559 O\n0.601231 0.769208 0.102157 O\n0.600468 0.763281 0.601503 O\n0.392571 0.227281 0.363659 O\n0.397366 0.229523 0.886048 O\n0.391525 0.727628 0.390091 O\n0.400320 0.731152 0.899154 O\n0.887112 0.232148 0.400797 O\n0.902915 0.235342 0.901562 O\n0.897164 0.728747 0.397588 O\n0.895985 0.728423 0.895847 O\n0.124456 0.230313 0.331670 O\n0.155918 0.236622 0.817567 O\n0.149302 0.729707 0.353136 O\n0.142785 0.732667 0.850226 O\n0.649229 0.231229 0.362875 O\n0.648124 0.232846 0.854994 O\n0.654328 0.726237 0.358891 O\n0.645529 0.730227 0.851727 O\n0.362267 0.262974 0.631850 O\n0.350500 0.769374 0.646404 O\n0.885843 0.250020 0.144675 O\n0.866285 0.276770 0.639532 O\n0.858780 0.768120 0.142465 O\n0.855079 0.772613 0.646788 O\n0.365476 0.482748 0.124777 O\n0.356382 0.481461 0.643203 O\n0.365605 0.999092 0.157598 O\n0.360040 0.988222 0.629045 O\n0.856808 0.482482 0.145703 O\n0.857522 0.479276 0.649225 O\n0.856437 0.982036 0.142865 O\n0.861234 0.979540 0.646423 O\n0.136772 0.010238 0.367834 O\n0.149687 0.023001 0.862952 O\n0.146768 0.516849 0.354892 O\n0.164115 0.513082 0.858801 O\n0.581081 0.040694 0.342670 O\n0.644073 0.012873 0.852434 O\n0.645329 0.523616 0.352574 O\n0.633728 0.520213 0.864777 O\n0.395070 0.016187 0.888362 O\n0.390461 0.514412 0.394107 O\n0.874303 0.023294 0.377904 O\n0.895505 0.017968 0.896287 O\n0.898276 0.523362 0.395624 O\n0.899174 0.514785 0.896672 O\n0.099925 0.478771 0.110732 O\n0.107777 0.481805 0.607458 O\n0.107925 0.996224 0.114019 O\n0.104380 0.978517 0.617684 O\n0.611240 0.485832 0.113726 O\n0.612251 0.483200 0.599195 O\n0.610710 0.978474 0.098500 O\n0.603853 0.983495 0.602712 O\n0.998789 0.381148 0.289190 O\n0.018965 0.374544 0.783629 O\n0.005734 0.867277 0.287910 O\n0.016331 0.874727 0.797214 O\n0.504813 0.378394 0.283025 O\n0.500554 0.377077 0.780238 O\n0.500243 0.870158 0.284442 O\n0.504717 0.873996 0.771763 O\n0.500854 0.124853 0.718377 O\n0.480800 0.627871 0.208195 O\n0.477288 0.623569 0.721168 O\n0.987804 0.127589 0.722953 O\n0.995498 0.623490 0.209743 O\n0.995453 0.624661 0.715005 O\n0.214110 0.170863 0.053454 O\n0.245694 0.126022 0.517334 O\n0.248667 0.620475 0.034492 O\n0.239403 0.624388 0.535790 O\n0.741787 0.120974 0.034593 O\n0.742036 0.127438 0.542192 O\n0.743448 0.627157 0.037454 O\n0.743654 0.624758 0.545119 O\n0.239774 0.359860 0.481908 O\n0.250762 0.366237 0.988849 O\n0.264976 0.879126 0.458924 O\n0.276437 0.867197 0.990410 O\n0.760209 0.378065 0.460467 O\n0.749639 0.370866 0.981324 O\n0.752699 0.874841 0.459372 O\n0.761982 0.873917 0.958443 O\n",
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],
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"formula_full": "Sr4 Ca28 Mn24 Al8 O88",
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"updated_at": "2021-11-28T01:36:27.451000Z",
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}
]
}