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{
"id": "mp-530941",
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"nsites": 84,
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"elements": [
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],
"chemical_system": "Co-O-V",
"density": 5.035640910487812,
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"volume": 921.2315602380947,
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"formula_full": "V12 Co24 O48",
"formula_reduced": "V(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -664.69800515,
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"updated_at": "2021-11-28T01:37:47.036000Z",
"spacegroup": 8
},
{
"id": "mp-1201965",
"created_at": "2022-09-04T14:45:59.923399Z",
"structure_string": "Mn20 P8 O48\n1.0\n5.540655 0.000000 0.000000\n0.000000 9.185083 0.000000\n0.000000 0.000000 17.292663\nMn P O\n20 8 48\ndirect\n0.050398 0.638684 0.625207 Mn\n0.550398 0.861316 0.374793 Mn\n0.949602 0.138684 0.874793 Mn\n0.449602 0.361316 0.125207 Mn\n0.548274 0.632272 0.529088 Mn\n0.048274 0.867728 0.470912 Mn\n0.451726 0.132272 0.970912 Mn\n0.951726 0.367728 0.029088 Mn\n0.558439 0.658764 0.720252 Mn\n0.058439 0.841236 0.279748 Mn\n0.441561 0.158764 0.779748 Mn\n0.941561 0.341236 0.220252 Mn\n0.722559 0.198387 0.434908 Mn\n0.222559 0.301613 0.565092 Mn\n0.277441 0.698387 0.065092 Mn\n0.777441 0.801613 0.934908 Mn\n0.403205 0.514892 0.311843 Mn\n0.903205 0.985108 0.688157 Mn\n0.596795 0.014892 0.188157 Mn\n0.096795 0.485108 0.811843 Mn\n0.688416 0.330410 0.620585 P\n0.188416 0.169590 0.379415 P\n0.311584 0.830410 0.879415 P\n0.811584 0.669590 0.120585 P\n0.872990 0.554698 0.366023 P\n0.372990 0.945302 0.633977 P\n0.127010 0.054698 0.133977 P\n0.627010 0.445302 0.866023 P\n0.436716 0.236126 0.362951 O\n0.936716 0.263874 0.637049 O\n0.563284 0.736126 0.137049 O\n0.063284 0.763874 0.862951 O\n0.715350 0.503392 0.616986 O\n0.215350 0.996608 0.383014 O\n0.284650 0.003392 0.883014 O\n0.784650 0.496608 0.116986 O\n0.490087 0.287404 0.677981 O\n0.990087 0.212596 0.322019 O\n0.509913 0.787404 0.822019 O\n0.009913 0.712596 0.177981 O\n0.590314 0.283200 0.539069 O\n0.090314 0.216800 0.460931 O\n0.409686 0.783200 0.960931 O\n0.909686 0.716800 0.039069 O\n0.886449 0.725538 0.364847 O\n0.386449 0.774462 0.635153 O\n0.113551 0.225538 0.135153 O\n0.613551 0.274462 0.864847 O\n0.673563 0.507989 0.422821 O\n0.173563 0.992011 0.577179 O\n0.326437 0.007989 0.077179 O\n0.826437 0.492011 0.922821 O\n0.122759 0.491888 0.380049 O\n0.622759 0.008112 0.619951 O\n0.877241 0.991888 0.119951 O\n0.377241 0.508112 0.880049 O\n0.768726 0.502950 0.285038 O\n0.268726 0.997050 0.714962 O\n0.231274 0.002950 0.214962 O\n0.731274 0.497050 0.785038 O\n0.241041 0.563101 0.720098 O\n0.741041 0.936899 0.279902 O\n0.758959 0.063101 0.779902 O\n0.258959 0.436899 0.220098 O\n0.354175 0.742418 0.305875 O\n0.854175 0.757582 0.694125 O\n0.645825 0.242418 0.194125 O\n0.145825 0.257582 0.805875 O\n0.878445 0.725372 0.533513 O\n0.378445 0.774628 0.466487 O\n0.121555 0.225372 0.966487 O\n0.621555 0.274628 0.033513 O\n0.254822 0.524564 0.558285 O\n0.754822 0.975436 0.441715 O\n0.745178 0.024564 0.941715 O\n0.245178 0.475436 0.058285 O\n",
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"elements": [
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],
"chemical_system": "Mn-O-P",
"density": 3.989838105649616,
"density_atomic": 0.08635898322111621,
"volume": 880.0474156279405,
"volume_molar": 6.973380805770633,
"formula_full": "Mn20 P8 O48",
"formula_reduced": "Mn5(PO6)2",
"formula_anonymous": "A2B5C12",
"energy": -634.5507309500001,
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"updated_at": "2021-11-28T01:37:18.253000Z",
"spacegroup": 19
},
{
"id": "mp-1177687",
"created_at": "2022-09-04T14:43:41.416223Z",
"structure_string": "Li9 Mn21 O36\n1.0\n5.237062 0.089831 -0.063307\n2.680947 4.501494 0.061427\n-2.773662 4.774502 29.883182\nLi Mn O\n9 21 36\ndirect\n0.329494 0.840789 0.997877 Li\n0.329747 0.840430 0.664709 Li\n0.665765 0.169958 0.332399 Li\n0.840361 0.329728 0.835292 Li\n0.843946 0.323459 0.501858 Li\n0.841425 0.329470 0.168603 Li\n0.917060 0.917245 0.916660 Li\n0.916809 0.917780 0.583500 Li\n0.924751 0.913473 0.250656 Li\n0.080753 0.080773 0.750037 Mn\n0.081318 0.078072 0.416576 Mn\n0.253090 0.253188 0.916632 Mn\n0.080720 0.081298 0.083345 Mn\n0.253605 0.254388 0.583365 Mn\n0.252594 0.245649 0.250123 Mn\n0.420636 0.420635 0.750065 Mn\n0.574603 0.574936 0.916591 Mn\n0.421760 0.422810 0.416839 Mn\n0.575489 0.574976 0.583562 Mn\n0.420600 0.420938 0.083331 Mn\n0.509505 0.006007 0.835300 Mn\n0.574194 0.579058 0.249547 Mn\n0.752600 0.752976 0.749971 Mn\n0.509080 0.009140 0.502628 Mn\n0.005839 0.509064 0.997926 Mn\n0.750528 0.748935 0.416816 Mn\n0.509628 0.007419 0.168873 Mn\n0.006639 0.508286 0.664781 Mn\n0.752238 0.753616 0.083254 Mn\n0.001484 0.506842 0.330980 Mn\n0.116478 0.375891 0.788064 O\n0.107974 0.353083 0.454875 O\n0.071207 0.763341 0.711194 O\n0.289157 0.533590 0.951058 O\n0.375649 0.115602 0.711779 O\n0.117128 0.379074 0.121095 O\n0.035778 0.784461 0.381705 O\n0.533289 0.288764 0.882148 O\n0.288372 0.534768 0.617893 O\n0.395313 0.148668 0.379366 O\n0.238976 0.970821 0.880206 O\n0.069808 0.762525 0.044392 O\n0.533104 0.292563 0.549065 O\n0.301771 0.509388 0.285581 O\n0.763407 0.071839 0.789038 O\n0.374197 0.113824 0.045104 O\n0.447013 0.734291 0.787496 O\n0.242648 0.970221 0.546521 O\n0.526281 0.289506 0.214571 O\n0.754389 0.074735 0.458436 O\n0.603679 0.849574 0.954369 O\n0.462196 0.714871 0.450884 O\n0.733104 0.445828 0.712655 O\n0.234174 0.969802 0.213538 O\n0.970607 0.239154 0.953033 O\n0.764488 0.073548 0.122206 O\n0.605716 0.846428 0.621300 O\n0.448212 0.737619 0.121036 O\n0.849148 0.603601 0.878921 O\n0.750315 0.423212 0.376174 O\n0.971153 0.238408 0.619574 O\n0.618229 0.865004 0.286964 O\n0.846821 0.607043 0.545263 O\n0.730836 0.445610 0.046033 O\n0.951249 0.243173 0.285665 O\n0.850089 0.601298 0.212136 O\n",
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"elements": [
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"density": 4.2872462753422225,
"density_atomic": 0.0950823263498632,
"volume": 694.1353091966597,
"volume_molar": 6.333606876467284,
"formula_full": "Li9 Mn21 O36",
"formula_reduced": "Li3Mn7O12",
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"energy": -521.82126971,
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"updated_at": "2021-11-28T01:36:12.964000Z",
"spacegroup": 1
},
{
"id": "mp-1247708",
"created_at": "2022-09-04T14:48:22.943274Z",
"structure_string": "Ca32 Ti4 Mn28 O96\n1.0\n10.836445 0.000000 -0.002025\n0.000000 15.178315 0.000000\n-0.002001 0.000000 10.691971\nCa Ti Mn O\n32 4 28 96\ndirect\n0.022341 0.125000 0.496865 Ca\n0.019687 0.125000 0.994671 Ca\n0.022438 0.625000 0.495705 Ca\n0.022643 0.625000 0.996245 Ca\n0.523057 0.125000 0.495642 Ca\n0.523668 0.125000 0.995529 Ca\n0.522553 0.625000 0.495612 Ca\n0.522488 0.625000 0.995577 Ca\n0.478812 0.376002 0.004209 Ca\n0.477758 0.374829 0.504997 Ca\n0.478812 0.873998 0.004209 Ca\n0.477758 0.875171 0.504997 Ca\n0.977044 0.375603 0.003695 Ca\n0.977339 0.375492 0.504947 Ca\n0.977044 0.874397 0.003695 Ca\n0.977339 0.874508 0.504947 Ca\n0.228745 0.376428 0.246140 Ca\n0.227665 0.375356 0.744914 Ca\n0.228745 0.873572 0.246140 Ca\n0.227665 0.874644 0.744915 Ca\n0.727044 0.375118 0.245723 Ca\n0.727433 0.374815 0.745341 Ca\n0.727044 0.874882 0.245723 Ca\n0.727433 0.875185 0.745342 Ca\n0.273839 0.125000 0.255529 Ca\n0.272645 0.125000 0.752670 Ca\n0.272272 0.625000 0.253809 Ca\n0.272541 0.625000 0.754319 Ca\n0.769442 0.125000 0.254332 Ca\n0.772440 0.125000 0.755058 Ca\n0.772816 0.625000 0.254352 Ca\n0.772439 0.625000 0.754417 Ca\n0.998986 0.999187 0.249941 Ti\n0.250046 0.999360 0.999730 Ti\n0.250046 0.250640 0.999730 Ti\n0.998986 0.250813 0.249941 Ti\n0.000260 0.000348 0.749068 Mn\n0.000489 0.500727 0.250690 Mn\n0.999847 0.499873 0.749972 Mn\n0.500064 0.999630 0.251175 Mn\n0.501330 0.000427 0.749926 Mn\n0.499805 0.500150 0.250055 Mn\n0.500326 0.499932 0.749922 Mn\n0.251205 0.000231 0.500122 Mn\n0.250209 0.500740 0.999023 Mn\n0.250271 0.499943 0.500164 Mn\n0.748919 0.999452 0.000210 Mn\n0.749996 0.000289 0.501249 Mn\n0.750122 0.500091 0.000275 Mn\n0.749896 0.499876 0.499989 Mn\n0.251205 0.249769 0.500122 Mn\n0.250209 0.749260 0.999023 Mn\n0.250271 0.750057 0.500164 Mn\n0.748919 0.250548 0.000210 Mn\n0.749996 0.249711 0.501249 Mn\n0.750122 0.749909 0.000275 Mn\n0.749896 0.750124 0.499989 Mn\n0.000260 0.249652 0.749068 Mn\n0.000489 0.749273 0.250690 Mn\n0.999847 0.750127 0.749972 Mn\n0.500064 0.250370 0.251175 Mn\n0.501330 0.249573 0.749926 Mn\n0.499805 0.749850 0.250055 Mn\n0.500326 0.750068 0.749922 Mn\n0.105112 0.269691 0.104535 O\n0.103843 0.270036 0.602233 O\n0.104298 0.770550 0.103256 O\n0.103971 0.770262 0.602995 O\n0.602726 0.270370 0.102701 O\n0.603731 0.270338 0.602799 O\n0.603955 0.770206 0.103069 O\n0.603895 0.770239 0.602987 O\n0.396827 0.229433 0.397559 O\n0.396631 0.230787 0.893514 O\n0.396027 0.729765 0.396956 O\n0.396506 0.729327 0.896782 O\n0.892929 0.230738 0.397512 O\n0.896184 0.229988 0.897111 O\n0.896085 0.729414 0.397282 O\n0.896092 0.729774 0.897036 O\n0.146344 0.230817 0.355600 O\n0.143584 0.230531 0.852477 O\n0.146537 0.729382 0.353153 O\n0.146110 0.729434 0.852733 O\n0.646494 0.229705 0.353001 O\n0.646667 0.229545 0.852594 O\n0.646075 0.729736 0.352982 O\n0.646013 0.729724 0.853009 O\n0.356389 0.269308 0.147502 O\n0.353843 0.270068 0.647423 O\n0.354290 0.770343 0.146695 O\n0.353853 0.770216 0.646927 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],
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},
{
"id": "mp-1247697",
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"structure_string": "Ca32 Mn28 Al4 O94\n1.0\n10.816324 0.000544 -0.037121\n0.000759 15.080975 0.000675\n-0.036703 0.000474 10.670971\nCa Mn Al O\n32 28 4 94\ndirect\n0.022272 0.125288 0.497333 Ca\n0.020617 0.120370 0.992549 Ca\n0.023966 0.625204 0.494926 Ca\n0.023530 0.625080 0.996344 Ca\n0.525407 0.128390 0.497070 Ca\n0.525017 0.125373 0.995976 Ca\n0.523091 0.624452 0.495432 Ca\n0.521911 0.624963 0.996798 Ca\n0.477551 0.376154 0.005581 Ca\n0.476480 0.374532 0.504510 Ca\n0.476121 0.874305 0.002263 Ca\n0.479466 0.870778 0.506745 Ca\n0.974301 0.378201 0.002125 Ca\n0.978568 0.375387 0.503311 Ca\n0.977062 0.874673 0.005313 Ca\n0.974589 0.874961 0.503816 Ca\n0.234342 0.378396 0.251012 Ca\n0.227544 0.375182 0.747216 Ca\n0.228244 0.875681 0.245971 Ca\n0.229018 0.875937 0.747922 Ca\n0.726284 0.373116 0.243963 Ca\n0.727240 0.374638 0.745702 Ca\n0.729772 0.873748 0.245631 Ca\n0.726762 0.875427 0.744972 Ca\n0.264976 0.128269 0.249368 Ca\n0.270938 0.125935 0.750451 Ca\n0.273120 0.625309 0.254132 Ca\n0.272542 0.625176 0.754396 Ca\n0.770698 0.121884 0.255803 Ca\n0.773045 0.124948 0.754775 Ca\n0.773255 0.624937 0.254684 Ca\n0.772820 0.625209 0.754586 Ca\n0.003824 0.002927 0.249849 Mn\n0.997274 0.998722 0.750965 Mn\n0.000411 0.498280 0.249297 Mn\n0.000064 0.500116 0.749281 Mn\n0.498284 0.000216 0.748092 Mn\n0.500661 0.500511 0.250057 Mn\n0.500160 0.499536 0.749990 Mn\n0.250540 0.002344 0.003386 Mn\n0.249265 0.498134 0.999739 Mn\n0.250376 0.500400 0.500737 Mn\n0.750933 0.999160 0.997459 Mn\n0.747666 0.000216 0.498660 Mn\n0.749536 0.500388 0.999755 Mn\n0.750405 0.499365 0.499677 Mn\n0.249399 0.248055 0.497692 Mn\n0.249814 0.750100 0.000251 Mn\n0.250667 0.752452 0.499059 Mn\n0.752258 0.249619 0.001668 Mn\n0.749393 0.249824 0.502694 Mn\n0.749784 0.750083 0.000030 Mn\n0.750431 0.749596 0.500133 Mn\n0.001462 0.249492 0.752103 Mn\n0.000639 0.750513 0.249939 Mn\n0.000116 0.750283 0.749945 Mn\n0.496512 0.248357 0.249501 Mn\n0.502597 0.249262 0.749034 Mn\n0.499458 0.752924 0.251044 Mn\n0.500030 0.749593 0.750518 Mn\n0.513869 0.998832 0.230036 Al\n0.230198 0.996151 0.513312 Al\n0.269559 0.246525 0.985607 Al\n0.985077 0.249000 0.269557 Al\n0.105196 0.267586 0.603959 O\n0.103844 0.770281 0.102886 O\n0.104466 0.771601 0.602655 O\n0.603958 0.268622 0.104038 O\n0.602982 0.269663 0.601851 O\n0.604180 0.771732 0.103877 O\n0.605355 0.768983 0.604598 O\n0.394944 0.229441 0.396099 O\n0.401696 0.229668 0.890715 O\n0.396254 0.730768 0.397208 O\n0.395869 0.729801 0.897052 O\n0.890492 0.229583 0.402746 O\n0.897573 0.229745 0.898530 O\n0.895811 0.729712 0.396752 O\n0.895878 0.729241 0.896975 O\n0.141189 0.233067 0.349794 O\n0.141515 0.231397 0.865117 O\n0.146473 0.730219 0.352771 O\n0.146431 0.729774 0.852959 O\n0.645658 0.229350 0.352294 O\n0.649146 0.229520 0.852593 O\n0.645778 0.730582 0.353742 O\n0.645764 0.729293 0.853582 O\n0.348985 0.268195 0.142464 O\n0.353231 0.269426 0.646580 O\n0.353603 0.770806 0.147292 O\n0.354444 0.771218 0.647003 O\n0.867277 0.270324 0.141454 O\n0.854013 0.271059 0.649154 O\n0.853968 0.770488 0.146925 O\n0.854344 0.770785 0.647038 O\n0.354961 0.480151 0.146158 O\n0.353840 0.479445 0.647625 O\n0.357457 0.983288 0.151313 O\n0.358178 0.981636 0.634290 O\n0.853323 0.479134 0.146902 O\n0.853876 0.479223 0.646881 O\n0.855325 0.980823 0.147029 O\n0.851135 0.979521 0.646898 O\n0.150435 0.019046 0.357053 O\n0.146028 0.020545 0.853775 O\n0.146361 0.519761 0.353244 O\n0.146088 0.520154 0.852618 O\n0.632491 0.020480 0.358535 O\n0.645624 0.020866 0.850736 O\n0.646287 0.520504 0.352858 O\n0.646078 0.520973 0.853095 O\n0.395019 0.021266 0.896277 O\n0.395627 0.520067 0.396654 O\n0.395264 0.518007 0.897217 O\n0.894622 0.022137 0.395214 O\n0.894986 0.019277 0.895835 O\n0.897261 0.518112 0.396771 O\n0.896657 0.519342 0.897766 O\n0.103832 0.479207 0.102895 O\n0.104164 0.479596 0.603133 O\n0.104959 0.980933 0.103785 O\n0.098363 0.979939 0.609199 O\n0.604305 0.479565 0.103346 O\n0.604049 0.479602 0.602976 O\n0.609580 0.979773 0.097403 O\n0.602449 0.979346 0.601462 O\n0.015093 0.370716 0.276939 O\n0.010120 0.375251 0.788911 O\n0.010191 0.876020 0.289487 O\n0.009924 0.874357 0.791543 O\n0.508125 0.374395 0.288743 O\n0.510199 0.374837 0.789875 O\n0.505871 0.880301 0.288228 O\n0.509261 0.875042 0.788695 O\n0.484402 0.120767 0.222436 O\n0.490435 0.124829 0.708930 O\n0.490586 0.626132 0.211371 O\n0.489520 0.624740 0.710595 O\n0.995935 0.130420 0.211837 O\n0.990671 0.124875 0.711526 O\n0.990340 0.624348 0.211001 O\n0.989768 0.625057 0.709982 O\n0.237514 0.129877 0.036666 O\n0.250698 0.120340 0.527788 O\n0.240449 0.624291 0.039018 O\n0.240772 0.626036 0.539197 O\n0.740602 0.125067 0.040326 O\n0.738760 0.124891 0.541267 O\n0.739920 0.625263 0.039875 O\n0.740805 0.624813 0.539308 O\n0.259788 0.374630 0.462641 O\n0.248240 0.370400 0.970681 O\n0.261850 0.879589 0.462023 O\n0.260024 0.876036 0.962511 O\n0.760112 0.374960 0.460065 O\n0.758902 0.375265 0.960809 O\n0.759355 0.875266 0.459726 O\n0.761587 0.874543 0.958628 O\n",
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"density": 4.228659917401827,
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"formula_full": "Ca32 Mn28 Al4 O94",
"formula_reduced": "Ca16Mn14Al2O47",
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"updated_at": "2021-11-28T01:34:48.931000Z",
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},
{
"id": "mp-1247602",
"created_at": "2022-09-04T14:43:18.400453Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O96\n1.0\n10.869111 0.000943 -0.002231\n0.001321 15.237402 -0.000925\n-0.002205 -0.000652 10.736634\nSr Ca Ti Mn O\n4 28 4 28 96\ndirect\n0.015410 0.124662 0.498199 Sr\n0.485280 0.376611 0.001797 Sr\n0.234452 0.377227 0.247301 Sr\n0.268157 0.124485 0.254892 Sr\n0.017947 0.124672 0.994386 Ca\n0.022952 0.625167 0.495614 Ca\n0.022758 0.625198 0.996210 Ca\n0.523175 0.124801 0.495837 Ca\n0.523899 0.124931 0.994890 Ca\n0.522923 0.625243 0.495267 Ca\n0.522782 0.625137 0.995768 Ca\n0.478438 0.374918 0.506288 Ca\n0.478862 0.873242 0.004119 Ca\n0.477746 0.875012 0.505502 Ca\n0.977415 0.375962 0.003596 Ca\n0.976566 0.375884 0.504802 Ca\n0.976809 0.873946 0.003815 Ca\n0.977109 0.874077 0.504360 Ca\n0.227047 0.375839 0.743677 Ca\n0.228612 0.872544 0.246099 Ca\n0.227261 0.874100 0.744739 Ca\n0.728845 0.375078 0.247036 Ca\n0.727656 0.374687 0.744708 Ca\n0.727511 0.874920 0.246013 Ca\n0.727314 0.875269 0.744864 Ca\n0.273618 0.124519 0.753862 Ca\n0.272770 0.625352 0.253540 Ca\n0.273359 0.625436 0.754426 Ca\n0.766344 0.124799 0.252948 Ca\n0.772270 0.125052 0.756062 Ca\n0.772648 0.625117 0.254410 Ca\n0.772539 0.624948 0.754811 Ca\n0.996974 0.997034 0.249543 Ti\n0.250472 0.997778 0.997690 Ti\n0.249168 0.250296 0.996603 Ti\n0.995898 0.252267 0.249896 Ti\n0.000055 0.999403 0.750604 Mn\n0.999443 0.502008 0.250855 Mn\n0.999643 0.500376 0.749733 Mn\n0.501184 0.998412 0.251569 Mn\n0.501739 0.000141 0.749827 Mn\n0.502025 0.502183 0.250897 Mn\n0.500485 0.500993 0.747940 Mn\n0.252228 0.998679 0.501725 Mn\n0.249408 0.502474 0.997021 Mn\n0.250125 0.501133 0.502327 Mn\n0.748413 0.998626 0.999483 Mn\n0.748105 0.999302 0.501257 Mn\n0.751939 0.501338 0.000865 Mn\n0.749916 0.500563 0.500448 Mn\n0.251647 0.250370 0.503395 Mn\n0.250243 0.748825 0.998390 Mn\n0.250577 0.749835 0.500377 Mn\n0.749946 0.250128 0.000011 Mn\n0.748043 0.250260 0.501518 Mn\n0.750289 0.750029 0.000129 Mn\n0.749827 0.749780 0.500110 Mn\n0.999845 0.250338 0.750493 Mn\n0.000432 0.748592 0.250676 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O\n0.759559 0.874028 0.461369 O\n0.759526 0.874540 0.959787 O\n",
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"formula_full": "Sr4 Ca28 Ti4 Mn28 O96",
"formula_reduced": "SrCa7TiMn7O24",
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"updated_at": "2021-11-28T01:36:05.420000Z",
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},
{
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{
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{
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"structure_string": "Gd12 Nb4 O28\n1.0\n7.568209 0.000000 0.000000\n0.000000 7.581032 0.000000\n0.000000 0.000000 10.768487\nGd Nb O\n12 4 28\ndirect\n0.291377 0.010417 0.750000 Gd\n0.462203 0.248965 0.021482 Gd\n0.462203 0.248965 0.478518 Gd\n0.962203 0.251035 0.521482 Gd\n0.962203 0.251035 0.978518 Gd\n0.791377 0.489583 0.250000 Gd\n0.208623 0.510417 0.750000 Gd\n0.037797 0.748965 0.021482 Gd\n0.037797 0.748965 0.478518 Gd\n0.537797 0.751035 0.521482 Gd\n0.537797 0.751035 0.978518 Gd\n0.708623 0.989583 0.250000 Gd\n0.243432 0.997409 0.250000 Nb\n0.743432 0.502591 0.750000 Nb\n0.256568 0.497409 0.250000 Nb\n0.756568 0.002591 0.750000 Nb\n0.547771 0.034963 0.624900 O\n0.547771 0.034963 0.875100 O\n0.081065 0.040842 0.114113 O\n0.081065 0.040842 0.385887 O\n0.830780 0.248614 0.750000 O\n0.229757 0.253427 0.617123 O\n0.229757 0.253427 0.882877 O\n0.729757 0.246573 0.117123 O\n0.729757 0.246573 0.382877 O\n0.330780 0.251386 0.250000 O\n0.581065 0.459158 0.614113 O\n0.581065 0.459158 0.885887 O\n0.047771 0.465037 0.124900 O\n0.047771 0.465037 0.375100 O\n0.952229 0.534963 0.624900 O\n0.952229 0.534963 0.875100 O\n0.418935 0.540842 0.114113 O\n0.418935 0.540842 0.385887 O\n0.669220 0.748614 0.750000 O\n0.270243 0.753427 0.617123 O\n0.270243 0.753427 0.882877 O\n0.770243 0.746573 0.117123 O\n0.770243 0.746573 0.382877 O\n0.169220 0.751386 0.250000 O\n0.918935 0.959158 0.614113 O\n0.918935 0.959158 0.885887 O\n0.452229 0.965037 0.124900 O\n0.452229 0.965037 0.375100 O\n",
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"elements": [
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],
"chemical_system": "Gd-Nb-O",
"density": 7.274421126787792,
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"formula_full": "Gd12 Nb4 O28",
"formula_reduced": "Gd3NbO7",
"formula_anonymous": "AB3C7",
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"updated_at": "2021-11-28T01:37:04.427000Z",
"spacegroup": 62
},
{
"id": "mp-679929",
"created_at": "2022-09-04T14:42:27.977416Z",
"structure_string": "Li4 Eu12 Si4 Cl12 O16\n1.0\n7.023578 0.000000 0.000000\n0.000000 9.518023 0.000000\n0.000000 0.000000 13.663208\nLi Eu Si Cl O\n4 12 4 12 16\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.739912 0.000000 Eu\n0.000000 0.260088 0.000000 Eu\n0.776679 0.000000 0.189421 Eu\n0.223321 0.500000 0.689421 Eu\n0.330764 0.250000 0.250000 Eu\n0.223321 0.000000 0.810579 Eu\n0.000000 0.760088 0.500000 Eu\n0.330764 0.750000 0.250000 Eu\n0.669236 0.250000 0.750000 Eu\n0.000000 0.239912 0.500000 Eu\n0.669236 0.750000 0.750000 Eu\n0.776679 0.500000 0.310579 Eu\n0.207720 0.500000 0.388769 Si\n0.207720 0.000000 0.111231 Si\n0.792280 0.000000 0.888769 Si\n0.792280 0.500000 0.611231 Si\n0.201887 0.000000 0.395194 Cl\n0.334501 0.682664 0.873381 Cl\n0.334501 0.182664 0.626619 Cl\n0.334501 0.817336 0.626619 Cl\n0.798113 0.000000 0.604806 Cl\n0.665499 0.682664 0.126619 Cl\n0.665499 0.817336 0.373381 Cl\n0.665499 0.182664 0.373381 Cl\n0.798113 0.500000 0.895194 Cl\n0.334501 0.317336 0.873381 Cl\n0.201887 0.500000 0.104806 Cl\n0.665499 0.317336 0.126619 Cl\n0.774039 0.500000 0.491154 O\n0.422613 0.500000 0.340397 O\n0.912271 0.639143 0.648981 O\n0.087729 0.860857 0.148981 O\n0.912271 0.360857 0.648981 O\n0.087729 0.139143 0.148981 O\n0.225961 0.500000 0.508846 O\n0.087729 0.639143 0.351019 O\n0.577387 0.500000 0.659603 O\n0.422613 0.000000 0.159603 O\n0.912271 0.860857 0.851019 O\n0.577387 0.000000 0.840397 O\n0.225961 0.000000 0.991154 O\n0.774039 0.000000 0.008846 O\n0.912271 0.139143 0.851019 O\n0.087729 0.360857 0.351019 O\n",
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"elements": [
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],
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"density": 4.808763506158762,
"density_atomic": 0.052551291997500256,
"volume": 913.3933377372197,
"volume_molar": 11.459548435624493,
"formula_full": "Li4 Eu12 Si4 Cl12 O16",
"formula_reduced": "LiEu3SiCl3O4",
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"energy": -399.92501387,
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"formation_energy": null,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.229000Z",
"spacegroup": 53
}
]
}