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{
"id": "mp-1247605",
"created_at": "2022-09-04T14:45:06.826401Z",
"structure_string": "Ca32 Ti12 Mn20 O96\n1.0\n10.865151 0.000000 -0.001553\n0.000000 15.229453 0.000000\n-0.001535 0.000000 10.708203\nCa Ti Mn O\n32 12 20 96\ndirect\n0.019421 0.125000 0.496228 Ca\n0.019435 0.125000 0.995943 Ca\n0.022571 0.625000 0.497430 Ca\n0.019420 0.625000 0.994784 Ca\n0.524285 0.125000 0.495572 Ca\n0.524311 0.125000 0.995243 Ca\n0.523554 0.625000 0.495704 Ca\n0.523986 0.625000 0.995146 Ca\n0.480454 0.374706 0.004256 Ca\n0.479380 0.376113 0.505613 Ca\n0.480454 0.875294 0.004256 Ca\n0.479380 0.873887 0.505613 Ca\n0.976026 0.375777 0.002798 Ca\n0.976251 0.375817 0.505128 Ca\n0.976026 0.874223 0.002798 Ca\n0.976251 0.874183 0.505128 Ca\n0.230340 0.375304 0.246906 Ca\n0.229217 0.376531 0.744642 Ca\n0.230340 0.874696 0.246906 Ca\n0.229217 0.873469 0.744643 Ca\n0.725912 0.374830 0.245844 Ca\n0.726417 0.375170 0.744987 Ca\n0.725912 0.875170 0.245844 Ca\n0.726417 0.874830 0.744988 Ca\n0.274215 0.125000 0.253982 Ca\n0.274395 0.125000 0.753788 Ca\n0.274161 0.625000 0.255544 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Mn\n0.000790 0.748639 0.749645 Mn\n0.501517 0.249745 0.251713 Mn\n0.501688 0.249926 0.751608 Mn\n0.500366 0.750481 0.251483 Mn\n0.501552 0.749277 0.750009 Mn\n0.105064 0.270283 0.103893 O\n0.104981 0.269615 0.603688 O\n0.105612 0.770235 0.104917 O\n0.104235 0.770246 0.602553 O\n0.602890 0.270430 0.102455 O\n0.602732 0.270504 0.602349 O\n0.602891 0.770297 0.102634 O\n0.603890 0.770300 0.602940 O\n0.397207 0.230867 0.393977 O\n0.397621 0.230224 0.893945 O\n0.397075 0.728881 0.397264 O\n0.396661 0.730250 0.893136 O\n0.892715 0.230788 0.397511 O\n0.893039 0.231292 0.897539 O\n0.892525 0.730504 0.397341 O\n0.896298 0.729672 0.897472 O\n0.145210 0.230234 0.354053 O\n0.144225 0.230350 0.853703 O\n0.146719 0.730028 0.355563 O\n0.143532 0.729733 0.852666 O\n0.647035 0.229624 0.352405 O\n0.647132 0.229580 0.852582 O\n0.646285 0.729668 0.352804 O\n0.646730 0.729455 0.852669 O\n0.357233 0.269163 0.147641 O\n0.356963 0.268824 0.647664 O\n0.356722 0.769489 0.147265 O\n0.354266 0.770151 0.646899 O\n0.852301 0.269775 0.143862 O\n0.852427 0.269441 0.643880 O\n0.852887 0.769710 0.143960 O\n0.853856 0.770784 0.647342 O\n0.356722 0.480510 0.147265 O\n0.354266 0.479848 0.646899 O\n0.357233 0.980836 0.147641 O\n0.356963 0.981175 0.647664 O\n0.852888 0.480289 0.143960 O\n0.853857 0.479215 0.647341 O\n0.852301 0.980224 0.143862 O\n0.852427 0.980558 0.643880 O\n0.145210 0.019765 0.354053 O\n0.144225 0.019649 0.853703 O\n0.146719 0.519971 0.355563 O\n0.143532 0.520266 0.852666 O\n0.647034 0.020375 0.352405 O\n0.647131 0.020419 0.852582 O\n0.646284 0.520331 0.352804 O\n0.646729 0.520544 0.852669 O\n0.397207 0.019132 0.393977 O\n0.397621 0.019775 0.893945 O\n0.397075 0.521118 0.397264 O\n0.396661 0.519749 0.893136 O\n0.892714 0.019211 0.397512 O\n0.893038 0.018707 0.897539 O\n0.892525 0.519495 0.397341 O\n0.896298 0.520327 0.897472 O\n0.105612 0.479764 0.104918 O\n0.104235 0.479753 0.602553 O\n0.105064 0.979716 0.103893 O\n0.104981 0.980384 0.603688 O\n0.602891 0.479702 0.102633 O\n0.603890 0.479699 0.602939 O\n0.602890 0.979569 0.102456 O\n0.602732 0.979495 0.602349 O\n0.008691 0.375038 0.287335 O\n0.008999 0.377386 0.786302 O\n0.008692 0.874962 0.287335 O\n0.009000 0.872614 0.786302 O\n0.510647 0.374942 0.290675 O\n0.510284 0.375258 0.790214 O\n0.510647 0.875058 0.290675 O\n0.510284 0.874742 0.790214 O\n0.490097 0.125000 0.210402 O\n0.490288 0.125000 0.710324 O\n0.489751 0.625000 0.210802 O\n0.490207 0.625000 0.709859 O\n0.990856 0.125000 0.212504 O\n0.990587 0.125000 0.712765 O\n0.992209 0.625000 0.213258 O\n0.988796 0.625000 0.709564 O\n0.240796 0.125000 0.037040 O\n0.241097 0.125000 0.536934 O\n0.240898 0.625000 0.036727 O\n0.240270 0.625000 0.539761 O\n0.739412 0.125000 0.040831 O\n0.739198 0.125000 0.540726 O\n0.740341 0.625000 0.039697 O\n0.738918 0.625000 0.540538 O\n0.258942 0.377457 0.462997 O\n0.259353 0.374995 0.962585 O\n0.258943 0.872543 0.462998 O\n0.259354 0.875005 0.962586 O\n0.760137 0.375231 0.460649 O\n0.759538 0.374993 0.960122 O\n0.760137 0.874769 0.460649 O\n0.759538 0.875007 0.960123 O\n",
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"elements": [
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],
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"density": 4.209338306283954,
"density_atomic": 0.09029907978084213,
"volume": 1771.8895960880614,
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"formula_full": "Ca32 Ti12 Mn20 O96",
"formula_reduced": "Ca8Ti3Mn5O24",
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"energy": -1279.7097789099998,
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"updated_at": "2021-11-28T01:36:52.608000Z",
"spacegroup": 6
},
{
"id": "mp-779047",
"created_at": "2022-09-04T14:41:30.495155Z",
"structure_string": "Fe10 O14 F6\n1.0\n3.256044 3.342528 0.000000\n-3.256044 3.342528 0.000000\n0.000000 0.026431 15.263168\nFe O F\n10 14 6\ndirect\n0.032814 0.014637 0.706200 Fe\n0.023706 0.018993 0.901111 Fe\n0.981007 0.976294 0.098889 Fe\n0.985363 0.967186 0.293800 Fe\n0.014868 0.985132 0.500000 Fe\n0.491020 0.480855 0.799164 Fe\n0.519145 0.508980 0.200836 Fe\n0.502100 0.497900 0.000000 Fe\n0.487040 0.525185 0.404482 Fe\n0.474815 0.512960 0.595518 Fe\n0.208762 0.806991 0.804683 O\n0.196742 0.803258 0.000000 O\n0.193009 0.791238 0.195317 O\n0.179001 0.809072 0.396130 O\n0.190928 0.820999 0.603870 O\n0.686879 0.678253 0.096226 O\n0.681855 0.685788 0.302112 O\n0.692315 0.705708 0.501970 O\n0.314212 0.318145 0.697888 O\n0.321747 0.313121 0.903774 O\n0.294292 0.307685 0.498030 O\n0.816525 0.198840 0.801929 O\n0.801160 0.183475 0.198071 O\n0.808851 0.191149 0.000000 O\n0.703405 0.703752 0.699937 F\n0.705639 0.699066 0.898478 F\n0.300934 0.294361 0.101522 F\n0.296248 0.296595 0.300063 F\n0.801236 0.205617 0.602121 F\n0.794383 0.198764 0.397879 F\n",
"nsites": 30,
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"elements": [
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],
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"density": 4.4804997641241195,
"density_atomic": 0.0902986496001326,
"volume": 332.2308819993244,
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"formula_full": "Fe10 O14 F6",
"formula_reduced": "Fe5O7F3",
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"spacegroup": 5
},
{
"id": "mp-1225475",
"created_at": "2022-09-04T14:48:30.332813Z",
"structure_string": "Er1 Sc1 B2 O6\n1.0\n5.522857 -2.446980 0.000000\n5.522857 2.446980 0.000000\n4.438688 0.000000 4.097280\nEr Sc B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Sc\n0.245822 0.245822 0.245822 B\n0.754178 0.754178 0.754178 B\n0.522490 0.955176 0.263496 O\n0.263496 0.522490 0.955176 O\n0.955176 0.263496 0.522490 O\n0.736504 0.477510 0.044824 O\n0.044824 0.736504 0.477510 O\n0.477510 0.044824 0.736504 O\n",
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"formula_full": "Er1 Sc1 B2 O6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:39:55.705000Z",
"spacegroup": 148
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{
"id": "mp-850961",
"created_at": "2022-09-04T14:40:59.676615Z",
"structure_string": "Li3 Fe6 O3 F15\n1.0\n4.563138 0.000000 0.000000\n0.068643 8.681358 0.000000\n0.037695 4.327522 7.548084\nLi Fe O F\n3 6 3 15\ndirect\n0.507196 0.335678 0.331872 Li\n0.992156 0.999262 0.998886 Li\n0.485380 0.669566 0.665072 Li\n0.018630 0.636832 0.006647 Fe\n0.483097 0.324158 0.005109 Fe\n0.018608 0.986183 0.355270 Fe\n0.482190 0.689934 0.322712 Fe\n0.520568 0.012477 0.678394 Fe\n0.979485 0.340755 0.645254 Fe\n0.261772 0.439027 0.101556 O\n0.736418 0.221861 0.566770 O\n0.262586 0.787724 0.434537 O\n0.235274 0.773408 0.106415 F\n0.737120 0.570020 0.213548 F\n0.256274 0.457084 0.438616 F\n0.740144 0.206022 0.222833 F\n0.235184 0.106474 0.116657 F\n0.764375 0.893190 0.223392 F\n0.257415 0.103992 0.458853 F\n0.233994 0.116331 0.778289 F\n0.743257 0.893468 0.562268 F\n0.743496 0.564079 0.541936 F\n0.266028 0.784701 0.784575 F\n0.767145 0.875473 0.893723 F\n0.744742 0.546974 0.889137 F\n0.263462 0.431916 0.774160 F\n0.764006 0.233514 0.883416 F\n",
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"formula_full": "Li3 Fe6 O3 F15",
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{
"id": "mp-1034411",
"created_at": "2022-09-04T14:40:52.537143Z",
"structure_string": "Ba1 Mg14 Nb1 O16\n1.0\n8.769894 0.000000 0.000000\n0.000000 8.950609 0.000000\n0.000000 0.000000 4.514694\nBa Mg Nb O\n1 14 1 16\ndirect\n-0.000000 -0.000000 -0.000000 Ba\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n-0.000000 0.257156 0.500000 Mg\n-0.000000 0.742844 0.500000 Mg\n0.500000 0.251674 0.500000 Mg\n0.500000 0.748326 0.500000 Mg\n0.265174 -0.000000 0.500000 Mg\n0.257292 0.500000 0.500000 Mg\n0.734826 -0.000000 0.500000 Mg\n0.742708 0.500000 0.500000 Mg\n0.261666 0.255392 -0.000000 Mg\n0.261666 0.744608 0.000000 Mg\n0.738334 0.255392 -0.000000 Mg\n0.738334 0.744608 -0.000000 Mg\n-0.000000 0.500000 -0.000000 Nb\n0.281831 -0.000000 -0.000000 O\n0.262992 0.500000 0.000000 O\n0.718169 -0.000000 -0.000000 O\n0.737008 0.500000 -0.000000 O\n0.250257 0.250729 0.500000 O\n0.250257 0.749271 0.500000 O\n0.749743 0.250729 0.500000 O\n0.749743 0.749271 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.268202 -0.000000 O\n-0.000000 0.731798 -0.000000 O\n0.500000 0.257421 -0.000000 O\n0.500000 0.742579 -0.000000 O\n",
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"volume": 354.38493338398615,
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"formula_full": "Ba1 Mg14 Nb1 O16",
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"energy": -200.14835797,
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"updated_at": "2021-11-28T01:35:01.596000Z",
"spacegroup": 47
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{
"id": "mp-2749",
"created_at": "2022-09-04T14:43:52.553466Z",
"structure_string": "Ti2 Be4\n1.0\n0.000000 3.214763 3.214763\n3.214763 0.000000 3.214763\n3.214763 3.214763 0.000000\nTi Be\n2 4\ndirect\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 Ti\n0.625000 0.625000 0.125000 Be\n0.625000 0.125000 0.625000 Be\n0.125000 0.625000 0.625000 Be\n0.625000 0.625000 0.625000 Be\n",
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{
"id": "mp-764250",
"created_at": "2022-09-04T14:41:09.081691Z",
"structure_string": "Li4 Nb3 Fe2 Ni3 O16\n1.0\n6.052260 0.000000 0.000000\n-3.015722 5.257403 0.000000\n-0.062603 -0.281672 9.745344\nLi Nb Fe Ni O\n4 3 2 3 16\ndirect\n0.658886 0.329342 0.883789 Li\n0.975222 0.946745 0.985596 Li\n0.995272 0.988985 0.503530 Li\n0.329624 0.663901 0.403958 Li\n0.338465 0.170776 0.215390 Nb\n0.835524 0.171142 0.213212 Nb\n0.176854 0.346818 0.717247 Nb\n0.685679 0.357220 0.506415 Fe\n0.345625 0.699097 0.974354 Fe\n0.827944 0.657163 0.212757 Ni\n0.168207 0.829046 0.712222 Ni\n0.662594 0.837565 0.712915 Ni\n0.344758 0.202029 0.595157 O\n0.515874 0.027558 0.330999 O\n0.653660 0.311299 0.099149 O\n0.003449 0.005463 0.316128 O\n0.019628 0.001432 0.804146 O\n0.848981 0.183929 0.598430 O\n0.511090 0.468634 0.341087 O\n0.957605 0.466691 0.340072 O\n0.157591 0.316001 0.104239 O\n0.855411 0.682828 0.600779 O\n0.032228 0.499741 0.848955 O\n0.476532 0.517826 0.847352 O\n0.317382 0.667181 0.606114 O\n0.172230 0.843449 0.101009 O\n0.462856 0.961693 0.835186 O\n0.670525 0.846444 0.097654 O\n",
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"formula_full": "Li4 Nb3 Fe2 Ni3 O16",
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