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{
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{
"id": "mp-1247692",
"created_at": "2022-09-04T14:46:54.850176Z",
"structure_string": "Sr12 Ca20 Mn32 O88\n1.0\n10.931451 -0.034680 -0.083093\n-0.046609 15.706559 0.003508\n-0.081118 0.001648 10.902846\nSr Ca Mn O\n12 20 32 88\ndirect\n0.000422 0.115311 0.498518 Sr\n0.000414 0.115573 0.998198 Sr\n0.007737 0.626969 0.497542 Sr\n0.499392 0.387922 0.002027 Sr\n0.498340 0.387664 0.502500 Sr\n0.499416 0.862786 0.000923 Sr\n0.239729 0.389284 0.256274 Sr\n0.239247 0.388900 0.754970 Sr\n0.233659 0.871302 0.251973 Sr\n0.232334 0.113748 0.244564 Sr\n0.231159 0.114925 0.747404 Sr\n0.261234 0.628736 0.254182 Sr\n0.014627 0.626957 0.995836 Ca\n0.538953 0.127072 0.485767 Ca\n0.540314 0.126777 0.985978 Ca\n0.519381 0.625128 0.497132 Ca\n0.521148 0.625244 0.998305 Ca\n0.495776 0.855953 0.502037 Ca\n0.965081 0.387491 0.998597 Ca\n0.965599 0.388167 0.495738 Ca\n0.974036 0.871363 0.008891 Ca\n0.971943 0.871358 0.506431 Ca\n0.222843 0.870233 0.749947 Ca\n0.747795 0.394084 0.254500 Ca\n0.746812 0.393403 0.751645 Ca\n0.750130 0.859350 0.254706 Ca\n0.745729 0.859813 0.751371 Ca\n0.269896 0.628588 0.759197 Ca\n0.777291 0.116832 0.249915 Ca\n0.777943 0.117163 0.752486 Ca\n0.763635 0.625853 0.252482 Ca\n0.768430 0.625602 0.754616 Ca\n0.992261 0.991699 0.254124 Mn\n0.990860 0.990019 0.753784 Mn\n-0.000454 0.502455 0.246227 Mn\n0.001409 0.503078 0.749537 Mn\n0.514190 0.984158 0.235610 Mn\n0.510794 0.983248 0.731591 Mn\n0.499804 0.506316 0.250497 Mn\n0.499755 0.507027 0.750106 Mn\n0.241728 0.994302 0.007402 Mn\n0.243494 0.994209 0.513509 Mn\n0.249078 0.507058 0.002071 Mn\n0.248252 0.507955 0.505662 Mn\n0.747939 0.998179 0.996470 Mn\n0.743900 0.997628 0.496516 Mn\n0.749591 0.505131 0.001579 Mn\n0.747731 0.504540 0.502152 Mn\n0.262838 0.240800 0.963977 Mn\n0.263388 0.239059 0.464172 Mn\n0.250594 0.750663 0.999902 Mn\n0.250201 0.751990 0.507840 Mn\n0.752345 0.250905 0.005513 Mn\n0.751448 0.250247 0.506481 Mn\n0.752248 0.747062 0.000911 Mn\n0.748693 0.747652 0.501289 Mn\n0.985155 0.254959 0.259603 Mn\n0.985192 0.256253 0.759564 Mn\n0.000077 0.749063 0.249810 Mn\n0.001638 0.748501 0.752201 Mn\n0.527866 0.258136 0.257895 Mn\n0.527102 0.258597 0.758415 Mn\n0.501585 0.745916 0.253295 Mn\n0.500612 0.745412 0.752038 Mn\n0.107992 0.770703 0.104115 O\n0.107651 0.776004 0.608641 O\n0.585745 0.250375 0.098324 O\n0.584567 0.250340 0.598921 O\n0.617710 0.763331 0.118079 O\n0.611146 0.762003 0.611222 O\n0.404940 0.211442 0.358147 O\n0.405200 0.212483 0.860459 O\n0.397148 0.732102 0.398487 O\n0.397750 0.728041 0.894472 O\n0.898045 0.243423 0.415797 O\n0.899050 0.244048 0.915813 O\n0.884095 0.735156 0.385248 O\n0.892911 0.730519 0.892792 O\n0.147781 0.244177 0.333079 O\n0.147777 0.246258 0.831897 O\n0.140770 0.739715 0.361165 O\n0.148802 0.736984 0.851285 O\n0.655152 0.216927 0.354215 O\n0.655526 0.217278 0.853963 O\n0.641184 0.726658 0.361186 O\n0.643802 0.727224 0.859094 O\n0.362608 0.766373 0.142243 O\n0.357862 0.771390 0.649596 O\n0.847084 0.276226 0.150984 O\n0.847890 0.276723 0.650973 O\n0.863153 0.768473 0.137054 O\n0.861788 0.766759 0.639216 O\n0.361529 0.491734 0.138771 O\n0.360635 0.491127 0.640998 O\n0.361638 0.996241 0.152358 O\n0.352682 0.992948 0.665557 O\n0.860913 0.482699 0.136638 O\n0.861538 0.484428 0.637574 O\n0.849172 0.978360 0.143585 O\n0.845408 0.977549 0.644357 O\n0.139998 0.008252 0.369524 O\n0.137330 0.008000 0.866693 O\n0.139895 0.513124 0.360586 O\n0.145498 0.517232 0.854674 O\n0.626918 0.029635 0.347650 O\n0.623230 0.027865 0.846513 O\n0.638802 0.520183 0.361298 O\n0.641400 0.521101 0.859625 O\n0.390133 0.515286 0.391578 O\n0.392272 0.517469 0.891131 O\n0.879405 0.012873 0.388810 O\n0.879944 0.013076 0.887409 O\n0.884380 0.510090 0.385527 O\n0.891624 0.515798 0.892599 O\n0.107342 0.482084 0.104659 O\n0.106354 0.480019 0.607081 O\n0.100903 0.983122 0.120027 O\n0.098503 0.980106 0.619870 O\n0.616552 0.490324 0.116500 O\n0.615313 0.490898 0.616019 O\n0.598521 0.999151 0.087879 O\n0.586989 0.993685 0.579234 O\n0.004150 0.377238 0.277410 O\n0.002107 0.379348 0.782190 O\n0.993730 0.872003 0.287973 O\n0.997379 0.869808 0.791780 O\n0.499870 0.378206 0.267221 O\n0.500531 0.378913 0.767624 O\n0.512492 0.870455 0.288342 O\n0.520198 0.868487 0.777726 O\n0.496005 0.626885 0.214311 O\n0.489424 0.626895 0.712011 O\n0.993831 0.130877 0.226659 O\n0.993966 0.132235 0.725879 O\n0.993598 0.624376 0.216956 O\n0.992257 0.624781 0.723820 O\n0.249214 0.126556 0.018301 O\n0.253999 0.125399 0.521830 O\n0.235452 0.630690 0.025735 O\n0.240952 0.632368 0.538863 O\n0.754934 0.125707 0.035607 O\n0.751257 0.124295 0.539218 O\n0.746802 0.625449 0.036347 O\n0.748954 0.625622 0.535399 O\n0.269258 0.352183 0.504179 O\n0.268915 0.354862 0.001852 O\n0.282148 0.881199 0.475131 O\n0.273034 0.879868 0.963924 O\n0.740334 0.374547 0.470559 O\n0.741836 0.375919 0.967598 O\n0.744610 0.873769 0.467747 O\n0.747515 0.873418 0.965973 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.452389549635424,
"density_atomic": 0.0812032683003635,
"volume": 1871.845840462552,
"volume_molar": 7.416131008082889,
"formula_full": "Sr12 Ca20 Mn32 O88",
"formula_reduced": "Sr3Ca5Mn8O22",
"formula_anonymous": "A3B5C8D22",
"energy": -1167.81099099,
"energy_per_atom": -7.6829670459868415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1053.97899099,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 112.0000797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.668000Z",
"spacegroup": 1
},
{
"id": "mp-1200737",
"created_at": "2022-09-04T14:48:13.818108Z",
"structure_string": "Cr4 C128 O20\n1.0\n16.269150 0.000000 0.000000\n0.000000 9.246097 0.000000\n0.000000 8.538475 17.531859\nCr C O\n4 128 20\ndirect\n0.478855 0.850789 0.504804 Cr\n0.021145 0.850789 0.004804 Cr\n0.521145 0.149211 0.495196 Cr\n0.978855 0.149211 0.995196 Cr\n0.370318 0.902827 0.695427 C\n0.129682 0.902827 0.195427 C\n0.629682 0.097173 0.304573 C\n0.870318 0.097173 0.804573 C\n0.389102 0.774298 0.766125 C\n0.110898 0.774298 0.266125 C\n0.610898 0.225702 0.233875 C\n0.889102 0.225702 0.733875 C\n0.457820 0.672709 0.785622 C\n0.042180 0.672709 0.285622 C\n0.542180 0.327291 0.214378 C\n0.957820 0.327291 0.714378 C\n0.468067 0.556980 0.851267 C\n0.031933 0.556980 0.351267 C\n0.531933 0.443020 0.148733 C\n0.968067 0.443020 0.648733 C\n0.414827 0.528175 0.907533 C\n0.085173 0.528175 0.407533 C\n0.585173 0.471825 0.092467 C\n0.914827 0.471825 0.592467 C\n0.347943 0.602056 0.903624 C\n0.152057 0.602056 0.403624 C\n0.652057 0.397944 0.096376 C\n0.847943 0.397944 0.596376 C\n0.327842 0.733666 0.833436 C\n0.172158 0.733666 0.333436 C\n0.672158 0.266334 0.166564 C\n0.827842 0.266334 0.666564 C\n0.260875 0.832287 0.814052 C\n0.239125 0.832287 0.314052 C\n0.739125 0.167713 0.185948 C\n0.760875 0.167713 0.685948 C\n0.236785 0.958143 0.747774 C\n0.263215 0.958143 0.247774 C\n0.763215 0.041857 0.252226 C\n0.736785 0.041857 0.752226 C\n0.165232 0.054042 0.730995 C\n0.334768 0.054042 0.230995 C\n0.834768 0.945958 0.269005 C\n0.665232 0.945958 0.769005 C\n0.154401 0.162645 0.663561 C\n0.345599 0.162645 0.163561 C\n0.845599 0.837355 0.336439 C\n0.654401 0.837355 0.836439 C\n0.207687 0.200301 0.606624 C\n0.292313 0.200301 0.106624 C\n0.792313 0.799699 0.393376 C\n0.707687 0.799699 0.893376 C\n0.274443 0.124601 0.612427 C\n0.225557 0.124601 0.112427 C\n0.725557 0.875399 0.387573 C\n0.774443 0.875399 0.887573 C\n0.299130 0.997755 0.681634 C\n0.200870 0.997755 0.181634 C\n0.700870 0.002245 0.318366 C\n0.799130 0.002245 0.818366 C\n0.287419 0.189105 0.383628 C\n0.212581 0.189105 0.883628 C\n0.712581 0.810895 0.616372 C\n0.787419 0.810895 0.116372 C\n0.294204 0.340665 0.320482 C\n0.205796 0.340665 0.820482 C\n0.705796 0.659335 0.679518 C\n0.794204 0.659335 0.179518 C\n0.361960 0.443825 0.297777 C\n0.138040 0.443825 0.797777 C\n0.638040 0.556175 0.702223 C\n0.861960 0.556175 0.202223 C\n0.363849 0.577378 0.238368 C\n0.136151 0.577378 0.738368 C\n0.636151 0.422622 0.761632 C\n0.863849 0.422622 0.261632 C\n0.298690 0.622900 0.192532 C\n0.201310 0.622900 0.692532 C\n0.701310 0.377100 0.807468 C\n0.798690 0.377100 0.307468 C\n0.229743 0.553184 0.200215 C\n0.270257 0.553184 0.700215 C\n0.770257 0.446816 0.799785 C\n0.729743 0.446816 0.299785 C\n0.219871 0.404451 0.265402 C\n0.280129 0.404451 0.765402 C\n0.780129 0.595549 0.734598 C\n0.719871 0.595549 0.234598 C\n0.152653 0.305993 0.288881 C\n0.347347 0.305993 0.788881 C\n0.847347 0.694007 0.711119 C\n0.652653 0.694007 0.211119 C\n0.137621 0.163568 0.351271 C\n0.362379 0.163568 0.851271 C\n0.862379 0.836432 0.648729 C\n0.637621 0.836432 0.148729 C\n0.064280 0.071414 0.373928 C\n0.435720 0.071414 0.873928 C\n0.935720 0.928586 0.626072 C\n0.564280 0.928586 0.126072 C\n0.068243 0.944567 0.436390 C\n0.431757 0.944567 0.936390 C\n0.931757 0.055433 0.563610 C\n0.568243 0.055433 0.063610 C\n0.131375 0.878089 0.483247 C\n0.368625 0.878089 0.983247 C\n0.868625 0.121911 0.516753 C\n0.631375 0.121911 0.016753 C\n0.199214 0.953623 0.466873 C\n0.300786 0.953623 0.966873 C\n0.800786 0.046377 0.533127 C\n0.699214 0.046377 0.033127 C\n0.214367 0.098714 0.402960 C\n0.285633 0.098714 0.902960 C\n0.785633 0.901286 0.597040 C\n0.714367 0.901286 0.097040 C\n0.496474 0.459982 0.606425 C\n0.003526 0.459982 0.106425 C\n0.503526 0.540018 0.393575 C\n0.996474 0.540018 0.893575 C\n0.468154 0.600538 0.436133 C\n0.031846 0.600538 0.936133 C\n0.531846 0.399462 0.563867 C\n0.968154 0.399462 0.063867 C\n0.424696 0.935384 0.627690 C\n0.075304 0.935384 0.127690 C\n0.575304 0.064616 0.372310 C\n0.924696 0.064616 0.872310 C\n0.362770 0.118017 0.429851 C\n0.137230 0.118017 0.929851 C\n0.637230 0.881983 0.570149 C\n0.862770 0.881983 0.070149 C\n0.445301 0.630025 0.488620 O\n0.054699 0.630025 0.988620 O\n0.554699 0.369975 0.511380 O\n0.945301 0.369975 0.011380 O\n0.427476 0.826028 0.604780 O\n0.072524 0.826028 0.104780 O\n0.572524 0.173972 0.395220 O\n0.927476 0.173972 0.895220 O\n0.375145 0.967487 0.451531 O\n0.124855 0.967487 0.951531 O\n0.624855 0.032513 0.548469 O\n0.875145 0.032513 0.048469 O\n0.461730 0.070744 0.596843 O\n0.038270 0.070744 0.096843 O\n0.538270 0.929256 0.403157 O\n0.961730 0.929256 0.903157 O\n0.410784 0.212180 0.442944 O\n0.089216 0.212180 0.942944 O\n0.589216 0.787820 0.557056 O\n0.910784 0.787820 0.057056 O\n",
"nsites": 152,
"nelements": 3,
"elements": [
"Cr",
"C",
"O"
],
"chemical_system": "C-Cr-O",
"density": 1.300438434072766,
"density_atomic": 0.05763579794367206,
"volume": 2637.249858994767,
"volume_molar": 10.448611756681998,
"formula_full": "Cr4 C128 O20",
"formula_reduced": "CrC32O5",
"formula_anonymous": "AB5C32",
"energy": -1192.0856276000002,
"energy_per_atom": -7.84266860263158,
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"energy_uncorrected": -1170.3496276,
"band_gap": 0.4590999999999999,
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"total_magnetization": 24.4012586,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:02.561000Z",
"spacegroup": 14
},
{
"id": "mp-601200",
"created_at": "2022-09-04T14:46:33.250383Z",
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"nsites": 152,
"nelements": 6,
"elements": [
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"C",
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],
"chemical_system": "C-Cl-H-I-N-P",
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"formula_full": "P4 H60 C72 I4 N4 Cl8",
"formula_reduced": "PH15C18INCl2",
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"updated_at": "2021-11-28T01:37:36.613000Z",
"spacegroup": 33
},
{
"id": "mp-1247613",
"created_at": "2022-09-04T14:41:17.571278Z",
"structure_string": "Ca32 Mn28 Cr4 O88\n1.0\n10.853459 -0.031173 -0.084184\n-0.041456 15.516678 0.029834\n-0.081217 0.020366 10.849396\nCa Mn Cr O\n32 28 4 88\ndirect\n0.001738 0.106827 0.505177 Ca\n0.997174 0.111021 0.007886 Ca\n0.019683 0.628462 0.497810 Ca\n0.016382 0.629122 0.997105 Ca\n0.536826 0.126604 0.481793 Ca\n0.543245 0.127349 0.984608 Ca\n0.522306 0.624907 0.500502 Ca\n0.523689 0.624529 0.998184 Ca\n0.496920 0.390731 0.001595 Ca\n0.491398 0.391979 0.500609 Ca\n0.496264 0.857656 0.000017 Ca\n0.495461 0.858168 0.500476 Ca\n0.965737 0.386225 0.002051 Ca\n0.966645 0.387367 0.504241 Ca\n0.969201 0.872955 0.007789 Ca\n0.970892 0.873549 0.508538 Ca\n0.231710 0.394727 0.259113 Ca\n0.236318 0.398519 0.758068 Ca\n0.225408 0.873172 0.254004 Ca\n0.225758 0.872710 0.750532 Ca\n0.735475 0.387684 0.250494 Ca\n0.732609 0.386086 0.753840 Ca\n0.739984 0.862332 0.251386 Ca\n0.740378 0.862631 0.750532 Ca\n0.225148 0.115643 0.241222 Ca\n0.222941 0.110418 0.728647 Ca\n0.268919 0.630346 0.260698 Ca\n0.267999 0.630599 0.757489 Ca\n0.780707 0.115657 0.253141 Ca\n0.780659 0.122239 0.752879 Ca\n0.772353 0.625464 0.255849 Ca\n0.771294 0.625071 0.756671 Ca\n0.992578 0.994243 0.755580 Mn\n0.000969 0.502809 0.252383 Mn\n0.001185 0.502797 0.751129 Mn\n0.506177 0.986171 0.234372 Mn\n0.508131 0.986843 0.735116 Mn\n0.497841 0.504475 0.252567 Mn\n0.497879 0.503933 0.753624 Mn\n0.242708 0.996820 0.507150 Mn\n0.249154 0.510845 0.008530 Mn\n0.250036 0.503820 0.504313 Mn\n0.743785 0.997779 0.996709 Mn\n0.743447 0.998399 0.497270 Mn\n0.750185 0.503446 0.003734 Mn\n0.749133 0.503252 0.503276 Mn\n0.266202 0.243020 0.449763 Mn\n0.251392 0.754306 0.005516 Mn\n0.252031 0.751973 0.504764 Mn\n0.756025 0.249678 0.003861 Mn\n0.748434 0.251611 0.505468 Mn\n0.751172 0.747071 0.001782 Mn\n0.750999 0.746799 0.501667 Mn\n0.991668 0.255702 0.758705 Mn\n0.002521 0.750010 0.252351 Mn\n0.002351 0.749750 0.751018 Mn\n0.520983 0.255047 0.252470 Mn\n0.511313 0.253506 0.751264 Mn\n0.500006 0.746271 0.253289 Mn\n0.499926 0.746465 0.753817 Mn\n0.993056 0.993781 0.254242 Cr\n0.236419 0.995514 0.011439 Cr\n0.265209 0.231740 0.940053 Cr\n0.990560 0.254463 0.269172 Cr\n0.108622 0.778562 0.107068 O\n0.108479 0.776030 0.606344 O\n0.585052 0.258960 0.092008 O\n0.565119 0.256931 0.583046 O\n0.611265 0.763862 0.112600 O\n0.610747 0.764342 0.612426 O\n0.401232 0.192864 0.341307 O\n0.392141 0.181489 0.850793 O\n0.398163 0.728948 0.399678 O\n0.397787 0.729044 0.900293 O\n0.926523 0.236995 0.419082 O\n0.912839 0.237443 0.922276 O\n0.893561 0.728555 0.393200 O\n0.893367 0.730780 0.893376 O\n0.160815 0.251734 0.287429 O\n0.172530 0.247846 0.800577 O\n0.148732 0.734228 0.356168 O\n0.148451 0.736462 0.855700 O\n0.659405 0.222070 0.343898 O\n0.657002 0.226082 0.854292 O\n0.644367 0.725424 0.358729 O\n0.644234 0.725817 0.858900 O\n0.358390 0.775947 0.148820 O\n0.357382 0.773107 0.649465 O\n0.862934 0.276395 0.156912 O\n0.848350 0.275135 0.656285 O\n0.861042 0.769434 0.142675 O\n0.860389 0.769036 0.641740 O\n0.357838 0.482596 0.143873 O\n0.357486 0.485875 0.644271 O\n0.347459 0.999762 0.164445 O\n0.349865 0.996891 0.661607 O\n0.859126 0.481556 0.145617 O\n0.857844 0.480498 0.645398 O\n0.840447 0.977745 0.146562 O\n0.844421 0.979728 0.648489 O\n0.144393 0.011514 0.362097 O\n0.140500 0.016268 0.861920 O\n0.147754 0.521120 0.356086 O\n0.148531 0.518319 0.857878 O\n0.628965 0.028254 0.344276 O\n0.630781 0.030160 0.844274 O\n0.643261 0.520343 0.358014 O\n0.642470 0.518948 0.859251 O\n0.394958 0.519868 0.396794 O\n0.392206 0.515012 0.898735 O\n0.884633 0.015048 0.396570 O\n0.885327 0.016604 0.894686 O\n0.895319 0.520731 0.397080 O\n0.895266 0.517962 0.896496 O\n0.108446 0.475330 0.108001 O\n0.108908 0.477086 0.608365 O\n0.095813 0.980190 0.107639 O\n0.096968 0.982732 0.617157 O\n0.609980 0.485305 0.113276 O\n0.609407 0.483658 0.613570 O\n0.584556 0.992477 0.078126 O\n0.586400 0.991757 0.579439 O\n0.009692 0.381278 0.295192 O\n0.015125 0.377829 0.788200 O\n0.004260 0.870224 0.295512 O\n0.002195 0.873530 0.793055 O\n0.496927 0.376606 0.281040 O\n0.489346 0.376697 0.782459 O\n0.516134 0.869871 0.288899 O\n0.515899 0.870524 0.789149 O\n0.484855 0.626195 0.210879 O\n0.486241 0.626455 0.714377 O\n0.996479 0.127692 0.222733 O\n0.997668 0.130380 0.718458 O\n0.995014 0.625625 0.211387 O\n0.995442 0.625578 0.714309 O\n0.222933 0.137444 0.030894 O\n0.232693 0.129249 0.520647 O\n0.235310 0.634711 0.044070 O\n0.237468 0.629383 0.541544 O\n0.751233 0.124688 0.040315 O\n0.746861 0.126073 0.538302 O\n0.746726 0.624576 0.039248 O\n0.744449 0.624156 0.541408 O\n0.272830 0.364766 0.478395 O\n0.289491 0.332209 0.006044 O\n0.281820 0.881588 0.464487 O\n0.282008 0.883583 0.962411 O\n0.747711 0.376210 0.465825 O\n0.748163 0.375651 0.969965 O\n0.747138 0.873032 0.465676 O\n0.745400 0.873963 0.964448 O\n",
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],
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"formula_full": "Ca32 Mn28 Cr4 O88",
"formula_reduced": "Ca8Mn7CrO22",
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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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"updated_at": "2021-11-28T01:35:31.971000Z",
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},
{
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{
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},
{
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}