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{
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{
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"structure_string": "Rb16 Er7 Ti9 P24 O96\n1.0\n10.332758 -0.007111 -0.003800\n-0.007074 10.324044 0.004975\n-0.007601 0.009969 20.639447\nRb Er Ti P O\n16 7 9 24 96\ndirect\n0.043679 0.458084 0.269867 Rb\n0.041733 0.456509 0.771813 Rb\n0.179330 0.179815 0.090356 Rb\n0.182102 0.181610 0.588352 Rb\n0.320402 0.820667 0.342047 Rb\n0.321479 0.819005 0.839747 Rb\n0.458364 0.541863 0.021305 Rb\n0.460726 0.545905 0.521741 Rb\n0.542365 0.043260 0.228151 Rb\n0.543597 0.042079 0.729645 Rb\n0.679238 0.320722 0.910482 Rb\n0.680937 0.319169 0.410358 Rb\n0.821359 0.680839 0.160585 Rb\n0.819989 0.679010 0.657722 Rb\n0.957782 0.954257 0.478070 Rb\n0.958059 0.957861 0.979022 Rb\n0.105514 0.599970 0.447949 Er\n0.167805 0.835019 0.168808 Er\n0.333199 0.164119 0.915853 Er\n0.603894 0.903421 0.552623 Er\n0.667216 0.666388 0.832189 Er\n0.836854 0.331600 0.581296 Er\n0.833455 0.336227 0.084150 Er\n0.107073 0.605749 0.946503 Ti\n0.168087 0.836031 0.666742 Ti\n0.334551 0.165320 0.418482 Ti\n0.396157 0.393644 0.196061 Ti\n0.391729 0.393817 0.698479 Ti\n0.607013 0.894213 0.053188 Ti\n0.667445 0.663769 0.332940 Ti\n0.889246 0.105057 0.301323 Ti\n0.895491 0.106087 0.804420 Ti\n0.020485 0.279487 0.431232 P\n0.013658 0.295830 0.934677 P\n0.133201 0.514205 0.102379 P\n0.134624 0.521959 0.609719 P\n0.208891 0.134720 0.262369 P\n0.204694 0.122862 0.754659 P\n0.295174 0.867600 0.007584 P\n0.287886 0.879447 0.509284 P\n0.382651 0.476901 0.351221 P\n0.368919 0.485649 0.853707 P\n0.490566 0.703005 0.188384 P\n0.472393 0.705596 0.686853 P\n0.513582 0.204135 0.065637 P\n0.505206 0.215492 0.563747 P\n0.627360 0.983228 0.391510 P\n0.632936 0.986539 0.897981 P\n0.705356 0.377456 0.245182 P\n0.705169 0.366271 0.741970 P\n0.785662 0.627901 0.488013 P\n0.795545 0.632660 0.992838 P\n0.869261 0.014610 0.146067 P\n0.884971 0.013699 0.651174 P\n0.970987 0.794060 0.312918 P\n0.991062 0.796862 0.811716 P\n0.017585 0.425103 0.116257 O\n0.007052 0.446718 0.619854 O\n0.010450 0.420795 0.408778 O\n0.015341 0.443976 0.917470 O\n0.036958 0.722787 0.368462 O\n0.051402 0.717278 0.868868 O\n0.061428 0.166821 0.261064 O\n0.059272 0.163588 0.757077 O\n0.046515 0.767498 0.250471 O\n0.081102 0.780088 0.751515 O\n0.105287 0.650628 0.127010 O\n0.114920 0.666372 0.630311 O\n0.165542 0.240636 0.440898 O\n0.149592 0.245762 0.949386 O\n0.165610 0.515131 0.028149 O\n0.181714 0.512031 0.539142 O\n0.197665 0.782191 0.476122 O\n0.218736 0.749649 0.977776 O\n0.236505 0.010969 0.223683 O\n0.223405 0.001850 0.710265 O\n0.251724 0.454821 0.140549 O\n0.237603 0.457168 0.654878 O\n0.246153 0.898608 0.075770 O\n0.242481 0.898811 0.581311 O\n0.259519 0.115004 0.333019 O\n0.256107 0.091856 0.822114 O\n0.274480 0.545530 0.388095 O\n0.250626 0.544305 0.891810 O\n0.275005 0.011228 0.470507 O\n0.269298 0.982831 0.962470 O\n0.284273 0.247374 0.229077 O\n0.285874 0.234929 0.723719 O\n0.344575 0.477321 0.277597 O\n0.332611 0.481512 0.780010 O\n0.355672 0.754292 0.204082 O\n0.330270 0.756443 0.695487 O\n0.402326 0.336911 0.377687 O\n0.398827 0.349144 0.877704 O\n0.423628 0.231007 0.008025 O\n0.422437 0.229927 0.500004 O\n0.443513 0.833230 0.009648 O\n0.427363 0.831793 0.504537 O\n0.455801 0.279905 0.125458 O\n0.444770 0.308045 0.616036 O\n0.486457 0.556631 0.168228 O\n0.473890 0.556343 0.671764 O\n0.484839 0.574713 0.866974 O\n0.508469 0.559356 0.360576 O\n0.498940 0.061900 0.384857 O\n0.517752 0.076011 0.883989 O\n0.515112 0.056069 0.082788 O\n0.496990 0.076116 0.589663 O\n0.551654 0.782031 0.131498 O\n0.537580 0.775409 0.630709 O\n0.559998 0.336102 0.243482 O\n0.556797 0.331918 0.740611 O\n0.578967 0.718900 0.249233 O\n0.547755 0.733380 0.749378 O\n0.603774 0.850333 0.873625 O\n0.606111 0.840492 0.368626 O\n0.649225 0.254409 0.051076 O\n0.645345 0.255567 0.548997 O\n0.678604 0.992238 0.460864 O\n0.665463 0.985516 0.972272 O\n0.718903 0.750589 0.022604 O\n0.699503 0.729968 0.519553 O\n0.724980 0.498883 0.289371 O\n0.730952 0.483599 0.786060 O\n0.729302 0.048953 0.345500 O\n0.752169 0.044847 0.860196 O\n0.745798 0.601837 0.924859 O\n0.743198 0.612661 0.414500 O\n0.755990 0.408375 0.177669 O\n0.753464 0.395388 0.673434 O\n0.751169 0.955479 0.108242 O\n0.773369 0.950254 0.613434 O\n0.769350 0.517573 0.038008 O\n0.764029 0.496760 0.522375 O\n0.787148 0.265742 0.275763 O\n0.781231 0.249102 0.772172 O\n0.833011 0.018244 0.219833 O\n0.845191 0.016212 0.724553 O\n0.828176 0.744313 0.303684 O\n0.856235 0.745070 0.795754 O\n0.914307 0.149388 0.625095 O\n0.899321 0.151090 0.122442 O\n0.947303 0.256050 0.495272 O\n0.923745 0.269088 0.992286 O\n0.927707 0.670045 0.493600 O\n0.943732 0.667068 0.990646 O\n0.954112 0.190693 0.379176 O\n0.956062 0.219934 0.874843 O\n0.970186 0.942776 0.328935 O\n0.987048 0.942837 0.832444 O\n0.985961 0.926511 0.133242 O\n0.006501 0.924112 0.641999 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Rb",
"Er",
"Ti",
"P",
"O"
],
"chemical_system": "Er-O-P-Rb-Ti",
"density": 3.9583422623224847,
"density_atomic": 0.0690366629856984,
"volume": 2201.7286674399115,
"volume_molar": 8.723105230691038,
"formula_full": "Rb16 Er7 Ti9 P24 O96",
"formula_reduced": "Rb16Er7Ti9(PO4)24",
"formula_anonymous": "A7B9C16D24E96",
"energy": -1192.38394553,
"energy_per_atom": -7.844631220592104,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1126.43194553,
"band_gap": 2.5192,
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"total_magnetization": 0.4612287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.824000Z",
"spacegroup": 1
},
{
"id": "mp-1199516",
"created_at": "2022-09-04T14:46:07.745139Z",
"structure_string": "Na36 H16 S16 Br4 O80\n1.0\n15.113472 0.000000 0.000000\n0.000000 15.113472 0.000000\n0.000000 0.000000 8.611508\nNa H S Br O\n36 16 16 4 80\ndirect\n0.898186 0.876576 0.184472 Na\n0.101814 0.123424 0.184472 Na\n0.623424 0.398186 0.184472 Na\n0.376576 0.601814 0.184472 Na\n0.601814 0.623424 0.815528 Na\n0.398186 0.376576 0.815528 Na\n0.876576 0.101814 0.815528 Na\n0.123424 0.898186 0.815528 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.877404 0.858800 0.795028 Na\n0.122596 0.141200 0.795028 Na\n0.641200 0.377404 0.795028 Na\n0.358800 0.622596 0.795028 Na\n0.622596 0.641200 0.204972 Na\n0.377404 0.358800 0.204972 Na\n0.858800 0.122596 0.204972 Na\n0.141200 0.877404 0.204972 Na\n0.604200 0.874902 0.312737 Na\n0.395800 0.125098 0.312737 Na\n0.625098 0.104200 0.312737 Na\n0.374902 0.895800 0.312737 Na\n0.895800 0.625098 0.687263 Na\n0.104200 0.374902 0.687263 Na\n0.874902 0.395800 0.687263 Na\n0.125098 0.604200 0.687263 Na\n0.500000 0.000000 0.980479 Na\n0.000000 0.500000 0.019521 Na\n0.620543 0.861153 0.701099 Na\n0.379457 0.138847 0.701099 Na\n0.638847 0.120543 0.701099 Na\n0.361153 0.879457 0.701099 Na\n0.879457 0.638847 0.298901 Na\n0.120543 0.361153 0.298901 Na\n0.861153 0.379457 0.298901 Na\n0.138847 0.620543 0.298901 Na\n0.775650 0.815821 0.381702 H\n0.224350 0.184179 0.381702 H\n0.684179 0.275650 0.381702 H\n0.315821 0.724350 0.381702 H\n0.724350 0.684179 0.618298 H\n0.275650 0.315821 0.618298 H\n0.815821 0.224350 0.618298 H\n0.184179 0.775650 0.618298 H\n0.726902 0.814192 0.112250 H\n0.273098 0.185808 0.112250 H\n0.685808 0.226902 0.112250 H\n0.314192 0.773098 0.112250 H\n0.773098 0.685808 0.887750 H\n0.226902 0.314192 0.887750 H\n0.814192 0.273098 0.887750 H\n0.185808 0.726902 0.887750 H\n0.790306 0.984725 0.496728 S\n0.209694 0.015275 0.496728 S\n0.515275 0.290306 0.496728 S\n0.484725 0.709694 0.496728 S\n0.709694 0.515275 0.503272 S\n0.290306 0.484725 0.503272 S\n0.984725 0.209694 0.503272 S\n0.015275 0.790306 0.503272 S\n0.709848 0.984651 0.000132 S\n0.290152 0.015349 0.000132 S\n0.515349 0.209848 0.000132 S\n0.484651 0.790152 0.000132 S\n0.790152 0.515349 0.999868 S\n0.209848 0.484651 0.999868 S\n0.984651 0.290152 0.999868 S\n0.015349 0.709848 0.999868 S\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.500000 0.000000 0.507670 Br\n0.000000 0.500000 0.492330 Br\n0.791939 0.774197 0.294549 O\n0.208061 0.225803 0.294549 O\n0.725803 0.291939 0.294549 O\n0.274197 0.708061 0.294549 O\n0.708061 0.725803 0.705451 O\n0.291939 0.274197 0.705451 O\n0.774197 0.208061 0.705451 O\n0.225803 0.791939 0.705451 O\n0.710582 0.773979 0.201304 O\n0.289418 0.226021 0.201304 O\n0.726021 0.210582 0.201304 O\n0.273979 0.789418 0.201304 O\n0.789418 0.726021 0.798696 O\n0.210582 0.273979 0.798696 O\n0.773979 0.289418 0.798696 O\n0.226021 0.710582 0.798696 O\n0.733205 0.064646 0.497311 O\n0.266795 0.935354 0.497311 O\n0.435354 0.233205 0.497311 O\n0.564646 0.766795 0.497311 O\n0.766795 0.435354 0.502689 O\n0.233205 0.564646 0.502689 O\n0.064646 0.266795 0.502689 O\n0.935354 0.733205 0.502689 O\n0.846609 0.983172 0.639724 O\n0.153391 0.016828 0.639724 O\n0.516828 0.346609 0.639724 O\n0.483172 0.653391 0.639724 O\n0.653391 0.516828 0.360276 O\n0.346609 0.483172 0.360276 O\n0.983172 0.153391 0.360276 O\n0.016828 0.846609 0.360276 O\n0.734173 0.902371 0.491710 O\n0.265827 0.097629 0.491710 O\n0.597629 0.234173 0.491710 O\n0.402371 0.765827 0.491710 O\n0.765827 0.597629 0.508290 O\n0.234173 0.402371 0.508290 O\n0.902371 0.265827 0.508290 O\n0.097629 0.734173 0.508290 O\n0.850067 0.986830 0.358075 O\n0.149933 0.013170 0.358075 O\n0.513170 0.350067 0.358075 O\n0.486830 0.649933 0.358075 O\n0.649933 0.513170 0.641925 O\n0.350067 0.486830 0.641925 O\n0.986830 0.149933 0.641925 O\n0.013170 0.850067 0.641925 O\n0.767288 0.064428 0.000301 O\n0.232712 0.935572 0.000301 O\n0.435572 0.267288 0.000301 O\n0.564428 0.732712 0.000301 O\n0.732712 0.435572 0.999699 O\n0.267288 0.564428 0.999699 O\n0.064428 0.232712 0.999699 O\n0.935572 0.767288 0.999699 O\n0.652790 0.985184 0.857869 O\n0.347210 0.014816 0.857869 O\n0.514816 0.152790 0.857869 O\n0.485184 0.847210 0.857869 O\n0.847210 0.514816 0.142131 O\n0.152790 0.485184 0.142131 O\n0.985184 0.347210 0.142131 O\n0.014816 0.652790 0.142131 O\n0.765831 0.902138 0.001527 O\n0.234169 0.097862 0.001527 O\n0.597862 0.265831 0.001527 O\n0.402138 0.734169 0.001527 O\n0.734169 0.597862 0.998473 O\n0.265831 0.402138 0.998473 O\n0.902138 0.234169 0.998473 O\n0.097862 0.765831 0.998473 O\n0.650893 0.985203 0.139543 O\n0.349107 0.014797 0.139543 O\n0.514797 0.150893 0.139543 O\n0.485203 0.849107 0.139543 O\n0.849107 0.514797 0.860457 O\n0.150893 0.485203 0.860457 O\n0.985203 0.349107 0.860457 O\n0.014797 0.650893 0.860457 O\n",
"nsites": 152,
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"elements": [
"Na",
"H",
"S",
"Br",
"O"
],
"chemical_system": "Br-H-Na-O-S",
"density": 2.495742090343872,
"density_atomic": 0.0772744436641733,
"volume": 1967.0151319442195,
"volume_molar": 7.793185527380305,
"formula_full": "Na36 H16 S16 Br4 O80",
"formula_reduced": "Na9H4S4BrO20",
"formula_anonymous": "AB4C4D9E20",
"energy": -862.2667795899999,
"energy_per_atom": -5.672807760460526,
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"band_gap": 4.452299999999999,
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"total_magnetization": 0.2556682,
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"updated_at": "2021-11-28T01:37:28.517000Z",
"spacegroup": 85
},
{
"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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"elements": [
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"Cr",
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"formula_full": "Ca32 Mn28 Cr4 O88",
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"updated_at": "2021-11-28T01:35:16.971000Z",
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},
{
"id": "mp-1252808",
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],
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},
{
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"structure_string": "Sr4 Ca28 Mn32 O88\n1.0\n10.898916 -0.027446 -0.078239\n-0.036373 15.607852 -0.009095\n-0.076348 -0.006804 10.843256\nSr Ca Mn O\n4 28 32 88\ndirect\n0.004177 0.117136 0.499536 Sr\n0.498072 0.387576 0.999844 Sr\n0.239961 0.388159 0.260763 Sr\n0.230766 0.116349 0.242595 Sr\n0.001382 0.108660 0.001418 Ca\n0.018339 0.627161 0.494959 Ca\n0.018489 0.627262 0.995990 Ca\n0.537000 0.126524 0.485331 Ca\n0.541602 0.125917 0.982565 Ca\n0.522633 0.625500 0.498137 Ca\n0.522168 0.625138 0.998875 Ca\n0.495246 0.392349 0.502825 Ca\n0.492240 0.857178 0.001259 Ca\n0.493827 0.856923 0.501554 Ca\n0.966546 0.387634 0.999298 Ca\n0.962910 0.386352 0.498124 Ca\n0.971117 0.872303 0.009094 Ca\n0.971446 0.873049 0.508614 Ca\n0.231009 0.395315 0.756409 Ca\n0.223852 0.871413 0.252849 Ca\n0.223587 0.870927 0.751186 Ca\n0.742309 0.392811 0.253229 Ca\n0.737123 0.389110 0.749626 Ca\n0.742818 0.861041 0.251964 Ca\n0.741703 0.861737 0.750063 Ca\n0.226148 0.111211 0.743547 Ca\n0.268951 0.629553 0.257760 Ca\n0.269435 0.629286 0.758275 Ca\n0.778760 0.118956 0.250139 Ca\n0.782867 0.119261 0.754818 Ca\n0.771439 0.625862 0.254050 Ca\n0.771209 0.625042 0.756705 Ca\n0.991196 0.991636 0.253841 Mn\n0.992423 0.991237 0.755155 Mn\n0.002185 0.503815 0.247911 Mn\n0.000679 0.503021 0.747934 Mn\n0.509977 0.982961 0.232399 Mn\n0.509254 0.983642 0.734950 Mn\n0.499914 0.506721 0.252376 Mn\n0.496894 0.505845 0.750596 Mn\n0.241826 0.994418 0.007855 Mn\n0.244312 0.994438 0.512801 Mn\n0.249604 0.506919 0.003795 Mn\n0.249140 0.506788 0.505820 Mn\n0.745183 0.996921 0.995366 Mn\n0.743003 0.998127 0.496325 Mn\n0.750335 0.504814 0.001603 Mn\n0.748238 0.504979 0.502770 Mn\n0.261632 0.240239 0.948879 Mn\n0.268089 0.240145 0.470596 Mn\n0.250516 0.752113 0.004710 Mn\n0.250949 0.752017 0.505247 Mn\n0.755979 0.249681 0.004958 Mn\n0.749287 0.251048 0.506306 Mn\n0.751033 0.747304 0.000844 Mn\n0.751237 0.746983 0.501528 Mn\n0.985517 0.255466 0.259169 Mn\n0.992294 0.255344 0.759790 Mn\n0.002134 0.748585 0.251351 Mn\n0.001783 0.748238 0.750928 Mn\n0.525566 0.257820 0.258764 Mn\n0.522167 0.255711 0.753103 Mn\n0.500221 0.746909 0.253719 Mn\n0.500261 0.746358 0.753801 Mn\n0.108331 0.776372 0.106028 O\n0.107955 0.776029 0.605594 O\n0.583728 0.251330 0.097096 O\n0.580242 0.258257 0.590877 O\n0.610921 0.765581 0.112279 O\n0.610832 0.764742 0.612393 O\n0.401913 0.207470 0.354997 O\n0.406367 0.199005 0.851010 O\n0.398014 0.729295 0.399587 O\n0.398124 0.729188 0.899769 O\n0.895307 0.242471 0.415470 O\n0.911726 0.237598 0.923558 O\n0.893137 0.728535 0.392728 O\n0.893297 0.728351 0.892579 O\n0.143006 0.242583 0.343048 O\n0.166728 0.249202 0.796597 O\n0.148476 0.735176 0.354638 O\n0.147754 0.734302 0.854657 O\n0.654468 0.216987 0.353288 O\n0.657556 0.221707 0.849785 O\n0.644847 0.726059 0.358204 O\n0.644307 0.725626 0.858184 O\n0.357891 0.774482 0.149057 O\n0.357994 0.773615 0.649492 O\n0.843355 0.275984 0.154907 O\n0.848019 0.274925 0.653303 O\n0.860239 0.767891 0.141458 O\n0.860598 0.768647 0.641318 O\n0.360465 0.488911 0.142393 O\n0.354289 0.488381 0.647091 O\n0.352537 0.992230 0.158791 O\n0.349487 0.992477 0.668972 O\n0.860349 0.483426 0.140203 O\n0.857524 0.481580 0.641801 O\n0.844422 0.977465 0.145268 O\n0.845973 0.979049 0.646994 O\n0.140536 0.009869 0.368493 O\n0.139676 0.011324 0.865189 O\n0.145947 0.520188 0.356364 O\n0.146600 0.519131 0.853967 O\n0.625494 0.030303 0.342896 O\n0.630480 0.028755 0.842332 O\n0.642964 0.522765 0.358959 O\n0.641668 0.518591 0.858014 O\n0.394359 0.516801 0.396967 O\n0.392740 0.520122 0.894343 O\n0.880492 0.014997 0.389650 O\n0.885932 0.014644 0.893927 O\n0.892586 0.517107 0.393393 O\n0.893902 0.518554 0.893121 O\n0.106898 0.479975 0.104388 O\n0.106016 0.476516 0.605043 O\n0.096992 0.982047 0.117519 O\n0.098432 0.979871 0.620096 O\n0.615092 0.489346 0.116520 O\n0.608292 0.487733 0.611674 O\n0.588173 0.991010 0.077637 O\n0.584994 0.991363 0.578657 O\n0.005810 0.379183 0.281512 O\n0.008492 0.378654 0.785877 O\n-0.000009 0.870332 0.291959 O\n0.000384 0.870571 0.793147 O\n0.500653 0.378912 0.277874 O\n0.495015 0.377414 0.769304 O\n0.517996 0.869517 0.291282 O\n0.518554 0.869169 0.790806 O\n0.486302 0.627817 0.213000 O\n0.486892 0.627108 0.711866 O\n0.994686 0.132429 0.216286 O\n0.000014 0.130353 0.727996 O\n0.994578 0.625124 0.212469 O\n0.993685 0.624423 0.711031 O\n0.237598 0.128690 0.016632 O\n0.254813 0.125425 0.531760 O\n0.236481 0.632344 0.040389 O\n0.236485 0.632002 0.540561 O\n0.750757 0.123801 0.036146 O\n0.746394 0.125595 0.541568 O\n0.744630 0.625726 0.037634 O\n0.744733 0.625140 0.540685 O\n0.282026 0.356033 0.497348 O\n0.267268 0.355754 0.985833 O\n0.281662 0.881172 0.464440 O\n0.279579 0.880805 0.961623 O\n0.740649 0.376815 0.468746 O\n0.746456 0.374981 0.966796 O\n0.748145 0.872745 0.466242 O\n0.749328 0.872803 0.963783 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.1761608367359715,
"density_atomic": 0.08241041510481865,
"volume": 1844.4270643057632,
"volume_molar": 7.307499607107157,
"formula_full": "Sr4 Ca28 Mn32 O88",
"formula_reduced": "SrCa7Mn8O22",
"formula_anonymous": "AB7C8D22",
"energy": -1172.40576886,
"energy_per_atom": -7.713195847763158,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 111.9999988,
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"updated_at": "2021-11-28T01:34:38.461000Z",
"spacegroup": 1
},
{
"id": "mp-532545",
"created_at": "2022-09-04T14:43:41.897206Z",
"structure_string": "K16 Zr8 Fe8 P24 O96\n1.0\n10.224763 0.000000 0.000000\n0.000000 10.230615 0.000000\n0.000000 0.016659 20.432122\nK Zr Fe P O\n16 8 8 24 96\ndirect\n0.937017 0.307804 0.712709 K\n0.937388 0.311848 0.218935 K\n0.800590 0.960340 0.348816 K\n0.800094 0.949863 0.849005 K\n0.704436 0.557159 0.605797 K\n0.698828 0.551021 0.098652 K\n0.576480 0.167907 0.467445 K\n0.562786 0.186997 0.968512 K\n0.437017 0.692196 0.287291 K\n0.437388 0.688152 0.781065 K\n0.300590 0.039660 0.651184 K\n0.300094 0.050137 0.150995 K\n0.204436 0.442841 0.394203 K\n0.198828 0.448979 0.901348 K\n0.076480 0.832093 0.532555 K\n0.062786 0.813003 0.031488 K\n0.914339 0.164318 0.043114 Zr\n0.856278 0.609273 0.428658 Zr\n0.585116 0.332917 0.293653 Zr\n0.588213 0.335381 0.792769 Zr\n0.414339 0.835682 0.956886 Zr\n0.356278 0.390727 0.571342 Zr\n0.085116 0.667083 0.706347 Zr\n0.088213 0.664619 0.207231 Zr\n0.914723 0.159021 0.542488 Fe\n0.855320 0.605135 0.927689 Fe\n0.646181 0.896689 0.677385 Fe\n0.642720 0.895631 0.177625 Fe\n0.414723 0.840979 0.457512 Fe\n0.355320 0.394865 0.072311 Fe\n0.146181 0.103311 0.322615 Fe\n0.142720 0.104369 0.822375 Fe\n0.957116 0.985250 0.686662 P\n0.956015 0.981011 0.190096 P\n0.878753 0.285219 0.387842 P\n0.879915 0.293221 0.884148 P\n0.767735 0.626899 0.267899 P\n0.768096 0.630611 0.771755 P\n0.724965 0.880080 0.522359 P\n0.732063 0.871122 0.021495 P\n0.632032 0.204697 0.633380 P\n0.620194 0.206590 0.134713 P\n0.536447 0.528798 0.436256 P\n0.543580 0.518116 0.939428 P\n0.456015 0.018989 0.809904 P\n0.457116 0.014750 0.313338 P\n0.378753 0.714781 0.612158 P\n0.379915 0.706779 0.115852 P\n0.268096 0.369389 0.228245 P\n0.267735 0.373101 0.732101 P\n0.224965 0.119920 0.477641 P\n0.232063 0.128878 0.978505 P\n0.132032 0.795303 0.366620 P\n0.120194 0.793410 0.865287 P\n0.036447 0.471202 0.563744 P\n0.043580 0.481884 0.060572 P\n0.996197 0.329654 0.574939 O\n0.996414 0.340125 0.074326 O\n0.978578 0.201075 0.351086 O\n0.981266 0.205126 0.850651 O\n0.978247 0.059722 0.621587 O\n0.976652 0.057310 0.124865 O\n0.949233 0.543010 0.512973 O\n0.957038 0.548825 0.009080 O\n0.921382 0.432026 0.384844 O\n0.921876 0.437898 0.882815 O\n0.910713 0.606434 0.748673 O\n0.911632 0.601242 0.248089 O\n0.854061 0.243365 0.458931 O\n0.853117 0.247540 0.955415 O\n0.813017 0.985721 0.709775 O\n0.811081 0.982545 0.211168 O\n0.804182 0.006793 0.511164 O\n0.808489 0.001233 0.010647 O\n0.794079 0.773727 0.478934 O\n0.799417 0.767776 0.978693 O\n0.764903 0.671410 0.340734 O\n0.764774 0.671793 0.844244 O\n0.758114 0.228726 0.594737 O\n0.750262 0.226645 0.096295 O\n0.746131 0.270966 0.350098 O\n0.749219 0.271953 0.846266 O\n0.730847 0.830541 0.593894 O\n0.733467 0.830195 0.094125 O\n0.699982 0.732271 0.728007 O\n0.700682 0.727615 0.224373 O\n0.694106 0.495267 0.260243 O\n0.693193 0.499578 0.760593 O\n0.680418 0.518057 0.459887 O\n0.688403 0.516531 0.960649 O\n0.651903 0.253891 0.704632 O\n0.648025 0.251391 0.206099 O\n0.583928 0.902105 0.498311 O\n0.590071 0.897588 0.997819 O\n0.582440 0.062701 0.632527 O\n0.576910 0.062008 0.133750 O\n0.545404 0.948774 0.261620 O\n0.542718 0.951991 0.758610 O\n0.518131 0.450826 0.371663 O\n0.523680 0.441115 0.874371 O\n0.524125 0.292214 0.600763 O\n0.517862 0.293985 0.101558 O\n0.503222 0.158622 0.324983 O\n0.502990 0.161020 0.823062 O\n0.496197 0.670346 0.425061 O\n0.496414 0.659875 0.925674 O\n0.478578 0.798925 0.648914 O\n0.481266 0.794874 0.149349 O\n0.476652 0.942690 0.875135 O\n0.478247 0.940278 0.378413 O\n0.449233 0.456990 0.487027 O\n0.457038 0.451175 0.990920 O\n0.421382 0.567974 0.615156 O\n0.421876 0.562102 0.117185 O\n0.410713 0.393566 0.251327 O\n0.411632 0.398758 0.751911 O\n0.354061 0.756635 0.541069 O\n0.353117 0.752460 0.044585 O\n0.313017 0.014279 0.290225 O\n0.311081 0.017455 0.788832 O\n0.304182 0.993207 0.488836 O\n0.308489 0.998767 0.989353 O\n0.294079 0.226273 0.521066 O\n0.299417 0.232224 0.021307 O\n0.264903 0.328590 0.659266 O\n0.264774 0.328207 0.155756 O\n0.258114 0.771274 0.405263 O\n0.250262 0.773355 0.903705 O\n0.246131 0.729034 0.649902 O\n0.249219 0.728047 0.153734 O\n0.230847 0.169459 0.406106 O\n0.233467 0.169805 0.905875 O\n0.199982 0.267729 0.271993 O\n0.200682 0.272385 0.775627 O\n0.194106 0.504733 0.739757 O\n0.193193 0.500422 0.239407 O\n0.180418 0.481943 0.540113 O\n0.188403 0.483469 0.039351 O\n0.151903 0.746109 0.295368 O\n0.148025 0.748609 0.793901 O\n0.083928 0.097895 0.501689 O\n0.090071 0.102412 0.002181 O\n0.082440 0.937299 0.367473 O\n0.076910 0.937992 0.866250 O\n0.045404 0.051226 0.738380 O\n0.042718 0.048009 0.241390 O\n0.018131 0.549174 0.628337 O\n0.023680 0.558885 0.125629 O\n0.024125 0.707786 0.399237 O\n0.017862 0.706015 0.898442 O\n0.003222 0.841378 0.675017 O\n0.002990 0.838980 0.176938 O\n",
"nsites": 152,
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"elements": [
"K",
"Zr",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-K-O-P-Zr",
"density": 3.170982036066477,
"density_atomic": 0.07111727755644814,
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"volume_molar": 8.467901144303545,
"formula_full": "K16 Zr8 Fe8 P24 O96",
"formula_reduced": "K2ZrFe(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1187.97255019,
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"energy_uncorrected": -1103.97255019,
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"updated_at": "2021-11-28T01:36:17.424000Z",
"spacegroup": 4
},
{
"id": "mp-697317",
"created_at": "2022-09-04T14:42:16.287754Z",
"structure_string": "Rb16 Y8 Ti8 P24 O96\n1.0\n10.360345 0.000000 0.000000\n0.000000 10.380566 0.000000\n0.000000 0.032189 20.682808\nRb Y Ti P O\n16 8 8 24 96\ndirect\n0.934263 0.676397 0.713686 Rb\n0.929377 0.678164 0.215856 Rb\n0.792361 0.041892 0.853110 Rb\n0.795064 0.040052 0.352973 Rb\n0.710467 0.453519 0.602565 Rb\n0.707215 0.457837 0.102830 Rb\n0.570995 0.820983 0.964182 Rb\n0.570636 0.818238 0.465559 Rb\n0.434263 0.323603 0.286314 Rb\n0.429377 0.321836 0.784144 Rb\n0.295064 0.959948 0.647027 Rb\n0.292361 0.958108 0.146890 Rb\n0.207215 0.542163 0.897170 Rb\n0.210467 0.546481 0.397435 Rb\n0.070636 0.181762 0.534441 Rb\n0.070995 0.179017 0.035818 Rb\n0.915876 0.833052 0.042149 Y\n0.852396 0.390261 0.423097 Y\n0.585962 0.667570 0.789820 Y\n0.584769 0.667205 0.294898 Y\n0.415876 0.166948 0.957851 Y\n0.352396 0.609739 0.576903 Y\n0.084769 0.332795 0.705102 Y\n0.085962 0.332430 0.210180 Y\n0.918046 0.835507 0.542077 Ti\n0.855575 0.394798 0.927962 Ti\n0.645644 0.101386 0.679616 Ti\n0.643112 0.107244 0.175285 Ti\n0.418046 0.164493 0.457923 Ti\n0.355575 0.605202 0.072038 Ti\n0.145644 0.898614 0.320384 Ti\n0.143112 0.892756 0.824715 Ti\n0.955700 0.006637 0.687051 P\n0.953282 0.012679 0.191644 P\n0.889894 0.720350 0.385836 P\n0.882627 0.704495 0.881141 P\n0.762325 0.364438 0.772927 P\n0.756464 0.364093 0.265448 P\n0.727089 0.117151 0.524029 P\n0.739169 0.133972 0.021666 P\n0.639101 0.799487 0.630300 P\n0.614133 0.794789 0.131927 P\n0.546192 0.489715 0.941530 P\n0.532473 0.472251 0.439922 P\n0.453282 0.987321 0.808356 P\n0.455700 0.993363 0.312949 P\n0.389894 0.279650 0.614164 P\n0.382627 0.295505 0.118859 P\n0.256464 0.635907 0.734552 P\n0.262325 0.635562 0.227073 P\n0.239169 0.866028 0.978334 P\n0.227089 0.882849 0.475971 P\n0.139101 0.200513 0.369700 P\n0.114133 0.205211 0.868073 P\n0.032473 0.527749 0.560078 P\n0.046192 0.510285 0.058470 P\n0.993324 0.643791 0.074611 O\n0.992876 0.674420 0.567176 O\n0.994478 0.805588 0.352737 O\n0.000902 0.781673 0.853851 O\n0.971677 0.919651 0.625511 O\n0.979968 0.919985 0.135582 O\n0.974009 0.454753 0.997795 O\n0.945931 0.462188 0.510459 O\n0.930167 0.578710 0.381383 O\n0.915105 0.556797 0.883105 O\n0.897210 0.392412 0.747060 O\n0.895938 0.395346 0.246653 O\n0.873250 0.765486 0.457525 O\n0.849794 0.755193 0.948276 O\n0.807301 0.990664 0.515129 O\n0.831981 0.021894 0.008823 O\n0.810155 0.014020 0.707149 O\n0.805049 0.016581 0.207020 O\n0.795586 0.223570 0.486560 O\n0.795207 0.255731 0.986552 O\n0.765970 0.336204 0.847615 O\n0.747755 0.315014 0.335550 O\n0.770726 0.729630 0.834423 O\n0.761132 0.743247 0.349953 O\n0.760023 0.779715 0.585976 O\n0.726712 0.770473 0.085334 O\n0.726269 0.158225 0.597182 O\n0.733716 0.162922 0.096018 O\n0.703639 0.244495 0.736847 O\n0.704329 0.254213 0.220496 O\n0.694695 0.483681 0.957334 O\n0.673996 0.481212 0.460661 O\n0.671211 0.478072 0.759528 O\n0.670872 0.483075 0.254197 O\n0.668977 0.745450 0.697180 O\n0.647226 0.743743 0.199384 O\n0.605062 0.102009 0.995974 O\n0.587837 0.094919 0.496470 O\n0.598664 0.943886 0.633873 O\n0.582435 0.943071 0.135278 O\n0.528023 0.041886 0.748389 O\n0.532871 0.056802 0.256381 O\n0.522043 0.582259 0.884868 O\n0.510502 0.539668 0.374435 O\n0.494129 0.723011 0.103082 O\n0.527097 0.727239 0.598124 O\n0.506074 0.853431 0.824282 O\n0.507901 0.859252 0.329300 O\n0.493324 0.356209 0.925389 O\n0.492876 0.325580 0.432824 O\n0.494478 0.194412 0.647263 O\n0.500902 0.218327 0.146149 O\n0.479968 0.080015 0.864418 O\n0.471677 0.080349 0.374489 O\n0.474009 0.545247 0.002205 O\n0.445931 0.537812 0.489541 O\n0.430167 0.421290 0.618617 O\n0.415105 0.443203 0.116895 O\n0.395938 0.604654 0.753347 O\n0.397210 0.607588 0.252940 O\n0.373250 0.234514 0.542475 O\n0.349794 0.244807 0.051724 O\n0.331981 0.978106 0.991177 O\n0.307301 0.009336 0.484871 O\n0.305049 0.983419 0.792980 O\n0.310155 0.985980 0.292851 O\n0.295207 0.744269 0.013448 O\n0.295586 0.776430 0.513440 O\n0.247755 0.684986 0.664450 O\n0.265970 0.663796 0.152385 O\n0.261132 0.256753 0.650047 O\n0.270726 0.270370 0.165577 O\n0.260023 0.220285 0.414024 O\n0.226712 0.229527 0.914666 O\n0.226269 0.841775 0.402818 O\n0.233716 0.837078 0.903982 O\n0.204329 0.745787 0.779504 O\n0.203639 0.755505 0.263153 O\n0.173996 0.518788 0.539339 O\n0.194695 0.516319 0.042666 O\n0.170872 0.516925 0.745803 O\n0.171211 0.521928 0.240472 O\n0.168977 0.254550 0.302820 O\n0.147226 0.256257 0.800616 O\n0.087837 0.905081 0.503530 O\n0.105062 0.897991 0.004026 O\n0.098664 0.056114 0.366127 O\n0.082435 0.056929 0.864722 O\n0.032871 0.943198 0.743619 O\n0.028023 0.958114 0.251611 O\n0.010502 0.460332 0.625565 O\n0.022043 0.417741 0.115132 O\n0.027097 0.272761 0.401876 O\n0.994129 0.276989 0.896918 O\n0.007901 0.140748 0.670700 O\n0.006074 0.146569 0.175718 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Rb",
"Y",
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Rb-Ti-Y",
"density": 3.5392602213103537,
"density_atomic": 0.06833431350996436,
"volume": 2224.3583375990993,
"volume_molar": 8.812762506382484,
"formula_full": "Rb16 Y8 Ti8 P24 O96",
"formula_reduced": "Rb2YTi(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1205.09058536,
"energy_per_atom": -7.928227535263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1139.13858536,
"band_gap": 2.3093000000000004,
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"is_magnetic": false,
"total_magnetization": 0.0018049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.584000Z",
"spacegroup": 4
},
{
"id": "mp-1203956",
"created_at": "2022-09-04T14:42:17.974894Z",
"structure_string": "Mn4 Sn4 H64 C24 S12 O44\n1.0\n10.052437 0.000000 0.000000\n0.000000 10.836910 0.000000\n-1.789229 0.000000 16.087479\nMn Sn H C S O\n4 4 64 24 12 44\ndirect\n0.899311 0.727938 0.801637 Mn\n0.100689 0.227938 0.698363 Mn\n0.100689 0.272062 0.198363 Mn\n0.899311 0.772062 0.301637 Mn\n0.314248 0.748453 0.582334 Sn\n0.685752 0.248453 0.917666 Sn\n0.685752 0.251547 0.417666 Sn\n0.314248 0.751547 0.082334 Sn\n0.807626 0.974449 0.822641 H\n0.192374 0.474449 0.677359 H\n0.192374 0.025551 0.177359 H\n0.807626 0.525551 0.322641 H\n0.964518 0.963252 0.850606 H\n0.035482 0.463252 0.649394 H\n0.035482 0.036748 0.149394 H\n0.964518 0.536748 0.350606 H\n0.009734 0.772095 0.962369 H\n0.990266 0.272095 0.537631 H\n0.990266 0.227905 0.037631 H\n0.009734 0.727905 0.462369 H\n0.901773 0.666876 0.976961 H\n0.098227 0.166876 0.523039 H\n0.098227 0.333124 0.023039 H\n0.901773 0.833124 0.476961 H\n0.645422 0.668923 0.861064 H\n0.354578 0.168923 0.638936 H\n0.354578 0.331077 0.138936 H\n0.645422 0.831077 0.361064 H\n0.611950 0.729395 0.772601 H\n0.388050 0.229395 0.727399 H\n0.388050 0.270605 0.227399 H\n0.611950 0.770605 0.272601 H\n0.016863 0.494608 0.780903 H\n0.983137 0.994608 0.719097 H\n0.983137 0.505392 0.219097 H\n0.016863 0.005392 0.280903 H\n0.944649 0.487646 0.863788 H\n0.055351 0.987646 0.636212 H\n0.055351 0.512354 0.136212 H\n0.944649 0.012354 0.363788 H\n0.856183 0.656091 0.632919 H\n0.143817 0.156091 0.867081 H\n0.143817 0.343909 0.367081 H\n0.856183 0.843909 0.132919 H\n0.829984 0.800850 0.629803 H\n0.170016 0.300850 0.870197 H\n0.170016 0.199150 0.370197 H\n0.829984 0.699150 0.129803 H\n0.389938 0.005445 0.405912 H\n0.610062 0.505445 0.094088 H\n0.610062 0.994555 0.594088 H\n0.389938 0.494555 0.905912 H\n0.283503 0.948074 0.776814 H\n0.716497 0.448074 0.723186 H\n0.716497 0.051926 0.223186 H\n0.283503 0.551926 0.276814 H\n0.354191 0.817262 0.831081 H\n0.645809 0.317262 0.668919 H\n0.645809 0.182738 0.168919 H\n0.354191 0.682738 0.331081 H\n0.267637 0.376039 0.520473 H\n0.732363 0.876039 0.979527 H\n0.732363 0.623961 0.479527 H\n0.267637 0.123961 0.020473 H\n0.373324 0.470191 0.465647 H\n0.626676 0.970191 0.034353 H\n0.626676 0.529809 0.534353 H\n0.373324 0.029809 0.965647 H\n0.274435 0.889456 0.366309 H\n0.725565 0.389456 0.133691 H\n0.725565 0.110544 0.633691 H\n0.274435 0.610544 0.866309 H\n0.314855 0.851842 0.769311 C\n0.685145 0.351842 0.730689 C\n0.685145 0.148158 0.230689 C\n0.314855 0.648158 0.269311 C\n0.186975 0.781297 0.741025 C\n0.813025 0.281297 0.758975 C\n0.813025 0.218703 0.258975 C\n0.186975 0.718703 0.241025 C\n0.299366 0.471479 0.511125 C\n0.700634 0.971479 0.988875 C\n0.700634 0.528521 0.488875 C\n0.299366 0.028521 0.011125 C\n0.177015 0.541814 0.472001 C\n0.822985 0.041814 0.027999 C\n0.822985 0.458186 0.527999 C\n0.177015 0.958186 0.972001 C\n0.330822 0.926226 0.423128 C\n0.669178 0.426226 0.076872 C\n0.669178 0.073774 0.576872 C\n0.330822 0.573774 0.923128 C\n0.225870 0.974484 0.476021 C\n0.774130 0.474484 0.023979 C\n0.774130 0.025516 0.523979 C\n0.225870 0.525516 0.976021 C\n0.447995 0.848730 0.701917 S\n0.552005 0.348730 0.798083 S\n0.552005 0.151270 0.298083 S\n0.447995 0.651270 0.201917 S\n0.377987 0.529525 0.610164 S\n0.622013 0.029525 0.889836 S\n0.622013 0.470475 0.389836 S\n0.377987 0.970475 0.110164 S\n0.447551 0.809978 0.468437 S\n0.552449 0.309978 0.031563 S\n0.552449 0.190022 0.531563 S\n0.447551 0.690022 0.968437 S\n0.160572 0.742436 0.665822 O\n0.839428 0.242436 0.834178 O\n0.839428 0.257564 0.334178 O\n0.160572 0.757564 0.165822 O\n0.108187 0.765462 0.795387 O\n0.891813 0.265462 0.704613 O\n0.891813 0.234538 0.204613 O\n0.108187 0.734538 0.295387 O\n0.155872 0.653046 0.496662 O\n0.844128 0.153046 0.003338 O\n0.844128 0.346954 0.503338 O\n0.155872 0.846954 0.996662 O\n0.102217 0.488127 0.415771 O\n0.897783 0.988127 0.084229 O\n0.897783 0.511873 0.584229 O\n0.102217 0.011873 0.915771 O\n0.198789 0.914435 0.541117 O\n0.801211 0.414435 0.958883 O\n0.801211 0.085565 0.458883 O\n0.198789 0.585565 0.041117 O\n0.165367 0.072296 0.452391 O\n0.834633 0.572296 0.047609 O\n0.834633 0.927704 0.547609 O\n0.165367 0.427704 0.952391 O\n0.891471 0.937313 0.806539 O\n0.108529 0.437313 0.693461 O\n0.108529 0.062687 0.193461 O\n0.891471 0.562687 0.306539 O\n0.925064 0.732654 0.937951 O\n0.074936 0.232654 0.562049 O\n0.074936 0.267346 0.062049 O\n0.925064 0.767346 0.437951 O\n0.684752 0.691718 0.810772 O\n0.315248 0.191718 0.689228 O\n0.315248 0.308282 0.189228 O\n0.684752 0.808282 0.310772 O\n0.942901 0.527989 0.809597 O\n0.057099 0.027989 0.690403 O\n0.057099 0.472011 0.190403 O\n0.942901 0.972011 0.309597 O\n0.831529 0.727881 0.666315 O\n0.168471 0.227881 0.833685 O\n0.168471 0.272119 0.333685 O\n0.831529 0.772119 0.166315 O\n",
"nsites": 152,
"nelements": 6,
"elements": [
"Mn",
"Sn",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-Mn-O-S-Sn",
"density": 2.0239885040995644,
"density_atomic": 0.08673188161692781,
"volume": 1752.5274116771097,
"volume_molar": 6.943399183472383,
"formula_full": "Mn4 Sn4 H64 C24 S12 O44",
"formula_reduced": "MnSnH16C6S3O11",
"formula_anonymous": "ABC3D6E11F16",
"energy": -917.25923379,
"energy_per_atom": -6.034600222302632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -874.32323379,
"band_gap": 2.7708000000000004,
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"total_magnetization": 20.3612534,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.549000Z",
"spacegroup": 14
}
]
}