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{
"id": "mp-850091",
"created_at": "2022-09-04T14:47:20.512509Z",
"structure_string": "Li9 Nb10 Cr6 P24 O96\n1.0\n8.761777 0.000436 -0.003222\n0.000452 8.844140 0.003631\n-0.009068 0.010080 24.525321\nLi Nb Cr P O\n9 10 6 24 96\ndirect\n0.999105 0.974343 0.993504 Li\n0.998721 0.526151 0.494444 Li\n0.467615 0.966912 0.713745 Li\n0.499384 0.503854 0.998338 Li\n0.499738 0.996459 0.497633 Li\n0.535161 0.035022 0.287232 Li\n0.533743 0.467114 0.786811 Li\n0.964664 0.534070 0.287601 Li\n0.963454 0.962222 0.787415 Li\n0.004952 0.210087 0.320073 Nb\n0.004832 0.288915 0.819988 Nb\n0.495973 0.785270 0.823437 Nb\n0.495292 0.710937 0.321105 Nb\n0.500908 0.222866 0.179055 Nb\n0.501278 0.286221 0.678221 Nb\n0.002046 0.725705 0.179886 Nb\n0.000937 0.774248 0.679121 Nb\n0.000436 0.212016 0.566129 Nb\n0.001362 0.288231 0.065685 Nb\n0.998825 0.787089 0.431913 Cr\n0.999265 0.713769 0.932257 Cr\n0.500334 0.286530 0.432607 Cr\n0.500283 0.211722 0.932866 Cr\n0.500402 0.714403 0.565452 Cr\n0.499742 0.785392 0.066251 Cr\n0.139408 0.353851 0.199239 P\n0.140295 0.142418 0.699777 P\n0.157203 0.643494 0.050271 P\n0.157671 0.857367 0.550026 P\n0.208915 0.501425 0.381100 P\n0.208117 0.998042 0.880689 P\n0.291756 0.002625 0.381005 P\n0.289690 0.496830 0.881538 P\n0.353340 0.130312 0.050188 P\n0.351449 0.368524 0.549500 P\n0.365397 0.651487 0.697495 P\n0.365791 0.853693 0.196980 P\n0.640844 0.148855 0.802317 P\n0.641550 0.354340 0.303257 P\n0.654125 0.631948 0.449803 P\n0.655793 0.866928 0.951019 P\n0.709213 0.509843 0.120901 P\n0.707512 0.990171 0.620939 P\n0.782811 -0.000010 0.120374 P\n0.785230 0.499477 0.619926 P\n0.840919 0.129785 0.447312 P\n0.841991 0.371263 0.947175 P\n0.857527 0.645399 0.803669 P\n0.856944 0.852823 0.303006 P\n0.071973 0.743760 0.009618 O\n0.071216 0.757074 0.509623 O\n0.076652 0.242899 0.242294 O\n0.080139 0.253786 0.743443 O\n0.083235 0.305140 0.142654 O\n0.084981 0.196425 0.643757 O\n0.086542 0.517165 0.213230 O\n0.078730 0.981709 0.713971 O\n0.103805 0.692890 0.108345 O\n0.105963 0.807742 0.608325 O\n0.100622 0.421014 0.338883 O\n0.096232 0.085077 0.840337 O\n0.109825 0.589249 0.421393 O\n0.106015 0.913647 0.921020 O\n0.109163 0.473516 0.044006 O\n0.109197 0.027024 0.544178 O\n0.175798 0.151897 0.046585 O\n0.174290 0.348924 0.545424 O\n0.188241 0.846910 0.200901 O\n0.188340 0.657069 0.701582 O\n0.187181 0.606886 0.910552 O\n0.187088 0.893790 0.410437 O\n0.201845 0.111995 0.342294 O\n0.192768 0.386283 0.844627 O\n0.305698 0.612828 0.344380 O\n0.296820 0.889367 0.842209 O\n0.311046 0.107145 0.910704 O\n0.311764 0.392332 0.410586 O\n0.315642 0.343904 0.200738 O\n0.317018 0.138202 0.702016 O\n0.330793 0.644010 0.044576 O\n0.331285 0.856571 0.544153 O\n0.382446 0.535830 0.543451 O\n0.382027 0.963300 0.043367 O\n0.392309 0.087104 0.421564 O\n0.388733 0.409291 0.921859 O\n0.398372 0.576519 0.839049 O\n0.402848 0.915831 0.340663 O\n0.402029 0.183469 0.109157 O\n0.398061 0.312883 0.608813 O\n0.417970 0.019528 0.211361 O\n0.418409 0.489820 0.714114 O\n0.423618 0.704816 0.642794 O\n0.424437 0.800168 0.142925 O\n0.425977 0.752845 0.244414 O\n0.424866 0.764293 0.742193 O\n0.431176 0.238870 0.010444 O\n0.429845 0.260644 0.510009 O\n0.570784 0.740681 0.488581 O\n0.572114 0.758047 0.989552 O\n0.579366 0.244711 0.257734 O\n0.582325 0.264409 0.758202 O\n0.584799 0.203560 0.857052 O\n0.583321 0.290505 0.356419 O\n0.585564 0.517930 0.291421 O\n0.584523 0.988332 0.785995 O\n0.597226 0.683493 0.390431 O\n0.601084 0.813207 0.891408 O\n0.605371 0.411016 0.158616 O\n0.599545 0.076635 0.661016 O\n0.610176 0.589431 0.079216 O\n0.612754 0.910063 0.577826 O\n0.614842 0.465713 0.456214 O\n0.614810 0.033099 0.956960 O\n0.668880 0.145618 0.454175 O\n0.669608 0.353545 0.953501 O\n0.680612 0.638561 0.799325 O\n0.678938 0.851408 0.298877 O\n0.684499 0.601765 0.586457 O\n0.684942 0.897855 0.086186 O\n0.686956 0.110007 0.156313 O\n0.697438 0.387651 0.656710 O\n0.805632 0.612597 0.158236 O\n0.805731 0.884276 0.656933 O\n0.813465 0.103759 0.591306 O\n0.816529 0.400323 0.089808 O\n0.819184 0.146961 0.798228 O\n0.818397 0.357876 0.298024 O\n0.829019 0.646754 0.453585 O\n0.830182 0.853467 0.954972 O\n0.885897 0.965926 0.455733 O\n0.885990 0.534505 0.956085 O\n0.887336 0.093164 0.082007 O\n0.890624 0.410551 0.580594 O\n0.894402 0.586570 0.658927 O\n0.890164 0.914751 0.160333 O\n0.899643 0.188939 0.390437 O\n0.900985 0.315076 0.890162 O\n0.905105 0.016736 0.289643 O\n0.914140 0.481640 0.791838 O\n0.914135 0.706688 0.857408 O\n0.914361 0.792694 0.357068 O\n0.917130 0.738903 0.258811 O\n0.917957 0.756403 0.758900 O\n0.923737 0.235396 0.489362 O\n0.925602 0.264122 0.988771 O\n",
"nsites": 145,
"nelements": 5,
"elements": [
"Li",
"Nb",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Nb-O-P",
"density": 3.1304874658214406,
"density_atomic": 0.07629667837139234,
"volume": 1900.4759197271708,
"volume_molar": 7.893057585922403,
"formula_full": "Li9 Nb10 Cr6 P24 O96",
"formula_reduced": "Li9Nb10Cr6(PO4)24",
"formula_anonymous": "A6B9C10D24E96",
"energy": -1180.17407325,
"energy_per_atom": -8.139131539655173,
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"band_gap": 0.0333000000000001,
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"total_magnetization": 23.0006153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.478000Z",
"spacegroup": 1
},
{
"id": "mp-558931",
"created_at": "2022-09-04T14:45:29.581241Z",
"structure_string": "Si48 O96\n1.0\n0.000000 10.826237 10.826237\n10.826237 0.000000 10.826237\n10.826237 10.826237 0.000000\nSi O\n48 96\ndirect\n0.017310 0.340275 0.801074 Si\n0.840275 0.301074 0.341341 Si\n0.841341 0.017310 0.801074 Si\n0.841341 0.340275 0.017310 Si\n0.340275 0.801074 0.017310 Si\n0.801074 0.017310 0.340275 Si\n0.801074 0.340275 0.841341 Si\n0.841341 0.801074 0.340275 Si\n0.341341 0.840275 0.301074 Si\n0.017310 0.841341 0.340275 Si\n0.840275 0.517310 0.301074 Si\n0.517310 0.301074 0.840275 Si\n0.301074 0.840275 0.517310 Si\n0.698926 0.482690 0.658659 Si\n0.341341 0.301074 0.517310 Si\n0.659725 0.982690 0.158659 Si\n0.017310 0.801074 0.841341 Si\n0.159725 0.698926 0.658659 Si\n0.801074 0.841341 0.017310 Si\n0.340275 0.017310 0.841341 Si\n0.659725 0.198926 0.982690 Si\n0.301074 0.517310 0.341341 Si\n0.159725 0.482690 0.698926 Si\n0.840275 0.341341 0.517310 Si\n0.517310 0.341341 0.301074 Si\n0.340275 0.841341 0.801074 Si\n0.341341 0.517310 0.840275 Si\n0.482690 0.658659 0.698926 Si\n0.658659 0.698926 0.482690 Si\n0.301074 0.341341 0.840275 Si\n0.659725 0.158659 0.198926 Si\n0.982690 0.158659 0.659725 Si\n0.158659 0.982690 0.198926 Si\n0.198926 0.659725 0.158659 Si\n0.198926 0.982690 0.659725 Si\n0.158659 0.198926 0.659725 Si\n0.698926 0.658659 0.159725 Si\n0.482690 0.698926 0.159725 Si\n0.658659 0.159725 0.698926 Si\n0.517310 0.840275 0.341341 Si\n0.159725 0.658659 0.482690 Si\n0.198926 0.158659 0.982690 Si\n0.658659 0.482690 0.159725 Si\n0.698926 0.159725 0.482690 Si\n0.482690 0.159725 0.658659 Si\n0.158659 0.659725 0.982690 Si\n0.982690 0.198926 0.158659 Si\n0.982690 0.659725 0.198926 Si\n0.723749 0.542422 0.158047 O\n0.378974 0.257599 0.621026 O\n0.223749 0.075782 0.658047 O\n0.957578 0.341953 0.924218 O\n0.621026 0.742401 0.378974 O\n0.542422 0.575782 0.158047 O\n0.121026 0.757599 0.878974 O\n0.621026 0.257599 0.742401 O\n0.223749 0.042422 0.075782 O\n0.575782 0.158047 0.542422 O\n0.424218 0.276251 0.841953 O\n0.542422 0.723749 0.575782 O\n0.250000 0.559478 0.250000 O\n0.750000 0.440522 0.750000 O\n0.257599 0.378974 0.742401 O\n0.341953 0.957578 0.776251 O\n0.158047 0.723749 0.542422 O\n0.559478 0.250000 0.940522 O\n0.250000 0.250000 0.940522 O\n0.042422 0.075782 0.223749 O\n0.575782 0.542422 0.723749 O\n0.424218 0.457578 0.276251 O\n0.742401 0.621026 0.257599 O\n0.878974 0.757599 0.242401 O\n0.042422 0.223749 0.658047 O\n0.723749 0.158047 0.575782 O\n0.776251 0.341953 0.957578 O\n0.750000 0.059478 0.440522 O\n0.158047 0.575782 0.723749 O\n0.776251 0.957578 0.924218 O\n0.257599 0.621026 0.378974 O\n0.940522 0.250000 0.250000 O\n0.957578 0.924218 0.776251 O\n0.059478 0.750000 0.750000 O\n0.750000 0.440522 0.059478 O\n0.250000 0.250000 0.559478 O\n0.924218 0.957578 0.341953 O\n0.257599 0.742401 0.621026 O\n0.559478 0.250000 0.250000 O\n0.723749 0.575782 0.542422 O\n0.276251 0.457578 0.841953 O\n0.457578 0.841953 0.276251 O\n0.878974 0.121026 0.757599 O\n0.242401 0.121026 0.878974 O\n0.750000 0.750000 0.059478 O\n0.841953 0.457578 0.424218 O\n0.341953 0.924218 0.957578 O\n0.924218 0.776251 0.957578 O\n0.658047 0.223749 0.075782 O\n0.878974 0.242401 0.121026 O\n0.059478 0.440522 0.750000 O\n0.378974 0.621026 0.742401 O\n0.940522 0.250000 0.559478 O\n0.542422 0.158047 0.723749 O\n0.658047 0.075782 0.042422 O\n0.924218 0.341953 0.776251 O\n0.075782 0.223749 0.042422 O\n0.242401 0.757599 0.121026 O\n0.559478 0.940522 0.250000 O\n0.457578 0.424218 0.841953 O\n0.457578 0.276251 0.424218 O\n0.250000 0.940522 0.559478 O\n0.341953 0.776251 0.924218 O\n0.059478 0.750000 0.440522 O\n0.621026 0.378974 0.257599 O\n0.276251 0.424218 0.457578 O\n0.075782 0.658047 0.223749 O\n0.957578 0.776251 0.341953 O\n0.750000 0.750000 0.440522 O\n0.250000 0.940522 0.250000 O\n0.075782 0.042422 0.658047 O\n0.575782 0.723749 0.158047 O\n0.440522 0.750000 0.059478 O\n0.121026 0.242401 0.757599 O\n0.121026 0.878974 0.242401 O\n0.658047 0.042422 0.223749 O\n0.276251 0.841953 0.424218 O\n0.158047 0.542422 0.575782 O\n0.757599 0.878974 0.121026 O\n0.940522 0.559478 0.250000 O\n0.742401 0.257599 0.378974 O\n0.841953 0.424218 0.276251 O\n0.841953 0.276251 0.457578 O\n0.776251 0.924218 0.341953 O\n0.757599 0.242401 0.878974 O\n0.750000 0.059478 0.750000 O\n0.250000 0.559478 0.940522 O\n0.378974 0.742401 0.257599 O\n0.424218 0.841953 0.457578 O\n0.742401 0.378974 0.621026 O\n0.440522 0.750000 0.750000 O\n0.440522 0.059478 0.750000 O\n0.242401 0.878974 0.757599 O\n0.042422 0.658047 0.075782 O\n0.223749 0.658047 0.042422 O\n0.757599 0.121026 0.242401 O\n",
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"elements": [
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],
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"density": 1.8870732340619993,
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"formula_full": "Si48 O96",
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"updated_at": "2021-11-28T01:36:54.341000Z",
"spacegroup": 226
},
{
"id": "mp-757780",
"created_at": "2022-09-04T14:41:07.873187Z",
"structure_string": "Li24 Co24 P24 O96\n1.0\n4.854863 -8.408869 0.000000\n4.854863 8.408869 0.000000\n0.000000 0.000000 23.021887\nLi Co P O\n24 24 24 96\ndirect\n0.094980 0.820906 0.274860 Li\n0.089325 0.754084 0.919478 Li\n0.128106 0.759552 0.594531 Li\n0.310900 0.668272 0.755555 Li\n0.331728 0.642628 0.088889 Li\n0.357372 0.689100 0.422222 Li\n0.179094 0.274075 0.608194 Li\n0.240448 0.368554 0.927864 Li\n0.245916 0.335241 0.252811 Li\n0.631446 0.871894 0.261198 Li\n0.664759 0.910675 0.586145 Li\n0.274075 0.094980 0.441527 Li\n0.725925 0.905020 0.941527 Li\n0.335241 0.089325 0.086145 Li\n0.368554 0.128106 0.761198 Li\n0.754084 0.664759 0.752811 Li\n0.759552 0.631446 0.427864 Li\n0.820906 0.725925 0.108194 Li\n0.642628 0.310900 0.922222 Li\n0.668272 0.357372 0.588889 Li\n0.689100 0.331728 0.255555 Li\n0.871894 0.240448 0.094531 Li\n0.910675 0.245916 0.419478 Li\n0.905020 0.179094 0.774860 Li\n0.997472 0.011682 0.704464 Co\n0.024469 0.571524 0.045985 Co\n0.062577 0.461621 0.194820 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},
{
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{
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"elements": [
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{
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"elements": [
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"formula_full": "Li24 Co24 Si24 O96",
"formula_reduced": "LiCoSiO4",
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"updated_at": "2021-11-28T01:35:17.248000Z",
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},
{
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"created_at": "2022-09-04T14:46:13.020477Z",
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"elements": [
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"updated_at": "2021-11-28T01:37:26.165000Z",
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},
{
"id": "mp-1247614",
"created_at": "2022-09-04T14:47:55.096315Z",
"structure_string": "Ca32 Ti12 Mn20 O84\n1.0\n11.149354 -0.042988 -0.131916\n-0.058359 15.464355 -0.008642\n-0.129132 -0.002747 11.121044\nCa Ti Mn O\n32 12 20 84\ndirect\n0.974567 0.122597 0.531545 Ca\n0.978549 0.118690 0.024092 Ca\n0.996931 0.619556 0.526434 Ca\n0.994594 0.618146 0.001145 Ca\n0.539634 0.120038 0.482290 Ca\n0.540594 0.124215 0.986489 Ca\n0.533533 0.627356 0.513314 Ca\n0.544613 0.621705 0.971851 Ca\n0.509477 0.388763 0.987831 Ca\n0.487281 0.376079 0.523285 Ca\n0.535538 0.857907 0.975220 Ca\n0.489384 0.863586 0.500163 Ca\n0.963507 0.387076 0.007927 Ca\n0.956304 0.386209 0.510049 Ca\n0.956548 0.878404 0.997168 Ca\n0.964953 0.868460 0.515302 Ca\n0.243670 0.390554 0.225419 Ca\n0.233048 0.403292 0.759740 Ca\n0.241291 0.880983 0.275492 Ca\n0.229708 0.863326 0.720199 Ca\n0.745982 0.375405 0.251653 Ca\n0.724628 0.388604 0.762325 Ca\n0.741956 0.861831 0.241585 Ca\n0.717874 0.864893 0.736862 Ca\n0.223451 0.121322 0.217367 Ca\n0.228869 0.115219 0.733074 Ca\n0.244702 0.618370 0.273580 Ca\n0.263200 0.625436 0.718784 Ca\n0.765790 0.121243 0.252064 Ca\n0.765053 0.127342 0.753896 Ca\n0.768524 0.612788 0.256436 Ca\n0.771173 0.625496 0.751981 Ca\n0.988639 0.994918 0.265662 Ti\n0.982772 0.994035 0.757357 Ti\n0.002095 0.498866 0.258852 Ti\n0.241333 0.973373 0.019312 Ti\n0.232649 0.002776 0.507500 Ti\n0.253171 0.521655 0.007037 Ti\n0.263681 0.245054 0.938652 Ti\n0.255515 0.238967 0.440302 Ti\n0.264863 0.743321 0.978960 Ti\n0.988279 0.251933 0.271875 Ti\n0.994319 0.257561 0.777207 Ti\n0.999402 0.746973 0.271662 Ti\n0.994296 0.499262 0.757535 Mn\n0.501296 0.989112 0.223387 Mn\n0.499012 0.999578 0.721636 Mn\n0.504730 0.489702 0.247781 Mn\n0.493292 0.501976 0.750488 Mn\n0.232184 0.488667 0.507192 Mn\n0.741584 0.000649 0.988863 Mn\n0.742592 0.995693 0.487234 Mn\n0.751336 0.502056 0.004600 Mn\n0.738718 0.498176 0.506602 Mn\n0.244999 0.743844 0.491432 Mn\n0.745271 0.250513 0.007794 Mn\n0.742960 0.249866 0.504288 Mn\n0.760214 0.747806 0.998185 Mn\n0.749714 0.747882 0.501228 Mn\n0.000896 0.751673 0.752553 Mn\n0.503742 0.256778 0.260475 Mn\n0.507809 0.247248 0.756582 Mn\n0.514439 0.750580 0.262394 Mn\n0.497768 0.747350 0.742963 Mn\n0.098142 0.769494 0.605179 O\n0.561330 0.258544 0.094201 O\n0.566718 0.247914 0.590869 O\n0.606646 0.764814 0.118809 O\n0.605782 0.763459 0.595701 O\n0.384168 0.185156 0.365849 O\n0.388096 0.184235 0.867385 O\n0.407981 0.694666 0.368155 O\n0.411664 0.733073 0.924432 O\n0.924481 0.240274 0.415845 O\n0.923489 0.239417 0.916955 O\n0.910518 0.728518 0.402071 O\n0.916459 0.738725 0.902172 O\n0.168370 0.252959 0.297343 O\n0.176064 0.255143 0.794210 O\n0.165841 0.749308 0.313268 O\n0.175506 0.741626 0.845699 O\n0.658121 0.228365 0.349273 O\n0.661131 0.232525 0.853986 O\n0.662970 0.723334 0.349361 O\n0.643472 0.732416 0.849234 O\n0.355437 0.758189 0.640164 O\n0.857703 0.264078 0.159240 O\n0.874925 0.265991 0.656760 O\n0.891434 0.777321 0.146790 O\n0.849048 0.774085 0.643677 O\n0.357520 0.512185 0.162810 O\n0.347597 0.489336 0.640418 O\n0.354035 0.028903 0.117111 O\n0.364573 0.043321 0.602902 O\n0.866121 0.481586 0.152232 O\n0.845646 0.477084 0.643362 O\n0.862766 0.978125 0.160821 O\n0.859437 0.978206 0.654866 O\n0.176212 0.017568 0.350433 O\n0.236237 0.994533 0.860290 O\n0.160230 0.492924 0.346364 O\n0.161707 0.527415 0.866193 O\n0.628518 0.029537 0.336882 O\n0.625022 0.040233 0.835164 O\n0.630284 0.521839 0.360841 O\n0.640748 0.516036 0.855670 O\n0.395198 0.516152 0.912619 O\n0.900137 0.017232 0.402153 O\n0.897768 0.014186 0.899520 O\n0.907586 0.516848 0.391237 O\n0.895178 0.511102 0.898794 O\n0.118856 0.476259 0.097946 O\n0.092668 0.473073 0.617714 O\n0.101129 0.989702 0.097592 O\n0.109855 0.988056 0.613184 O\n0.606982 0.494988 0.111793 O\n0.594240 0.485180 0.612803 O\n0.595164 0.983886 0.074872 O\n0.601448 0.979612 0.577468 O\n0.005361 0.372777 0.276412 O\n0.018144 0.376244 0.803254 O\n0.021169 0.879080 0.302093 O\n0.028739 0.882432 0.797420 O\n0.449262 0.379255 0.311551 O\n0.487957 0.376665 0.777414 O\n0.454790 0.869737 0.285756 O\n0.493287 0.873397 0.770748 O\n0.479383 0.623833 0.720848 O\n0.003056 0.126666 0.231568 O\n0.012831 0.122438 0.743078 O\n0.011890 0.625272 0.220494 O\n0.987413 0.623882 0.726673 O\n0.177116 0.176522 0.033145 O\n0.182099 0.158718 0.532746 O\n0.223981 0.641630 0.057947 O\n0.217190 0.614273 0.508482 O\n0.752867 0.124435 0.041005 O\n0.754170 0.124665 0.540020 O\n0.760533 0.624893 0.039202 O\n0.749610 0.624636 0.541991 O\n0.272310 0.347055 0.506542 O\n0.292661 0.353642 0.998146 O\n0.278965 0.889938 0.487143 O\n0.262984 0.854285 0.053662 O\n0.748634 0.374084 0.462267 O\n0.746403 0.375085 0.977242 O\n0.757599 0.870848 0.450239 O\n0.748451 0.876731 0.955690 O\n",
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"formula_full": "Ca32 Ti12 Mn20 O84",
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"updated_at": "2021-11-28T01:38:18.352000Z",
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},
{
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{
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}