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{
"id": "mp-1100697",
"created_at": "2022-09-04T14:42:57.970910Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.887688 0.000000 0.000000\n0.000000 5.150882 0.000000\n0.000000 2.168509 19.181581\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.631423 0.621368 Li\n0.000000 0.746437 0.750833 Li\n0.500000 0.875309 0.874675 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.124691 0.125325 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.368577 0.378632 Li\n0.000000 0.253563 0.249167 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.112969 0.621793 Mn\n0.000000 0.887031 0.378207 Mn\n0.500000 0.249842 0.750404 Co\n0.000000 0.372336 0.874352 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.627664 0.125648 Co\n0.500000 0.750158 0.249596 Co\n0.500000 0.298019 0.569395 O\n0.000000 0.398939 0.689374 O\n0.500000 0.554009 0.815740 O\n0.000000 0.659783 0.942970 O\n0.500000 0.803711 0.066837 O\n0.000000 0.159009 0.431265 O\n0.500000 0.046742 0.318823 O\n0.000000 0.920350 0.191013 O\n0.500000 0.953258 0.681177 O\n0.000000 0.079650 0.808987 O\n0.500000 0.196289 0.933163 O\n0.000000 0.340217 0.057030 O\n0.500000 0.445991 0.184260 O\n0.000000 0.840991 0.568735 O\n0.500000 0.701981 0.430605 O\n0.000000 0.601061 0.310626 O\n",
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],
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 10
},
{
"id": "mp-1224911",
"created_at": "2022-09-04T14:42:58.034086Z",
"structure_string": "Fe3 H9 S2 O15\n1.0\n6.174534 -3.726658 0.000000\n6.174534 3.726658 0.000000\n3.925299 0.000000 6.050196\nFe H S O\n3 9 2 15\ndirect\n0.001846 0.001846 0.494442 Fe\n0.494442 0.001846 0.001846 Fe\n0.001846 0.494441 0.001846 Fe\n0.688635 0.285316 0.688635 H\n0.688635 0.688635 0.285316 H\n0.285316 0.688635 0.688635 H\n0.300197 0.718321 0.300197 H\n0.300197 0.300197 0.718321 H\n0.718321 0.300197 0.300197 H\n0.892590 0.892590 0.101249 H\n0.101249 0.892590 0.892590 H\n0.892590 0.101249 0.892590 H\n0.693705 0.693705 0.693705 S\n0.306764 0.306764 0.306764 S\n0.746198 0.122970 0.746198 O\n0.746198 0.746198 0.122970 O\n0.122970 0.746198 0.746198 O\n0.271305 0.875189 0.271305 O\n0.271305 0.271305 0.875189 O\n0.875189 0.271305 0.271305 O\n0.608990 0.608990 0.608990 O\n0.391554 0.391554 0.391554 O\n0.832105 0.832105 0.504105 O\n0.504105 0.832105 0.832105 O\n0.832105 0.504105 0.832105 O\n0.168798 0.168798 0.496130 O\n0.496130 0.168798 0.168798 O\n0.168798 0.496130 0.168798 O\n0.990018 0.990018 0.990018 O\n",
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],
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"density_atomic": 0.10415373123385833,
"volume": 278.43457604879995,
"volume_molar": 5.781973135919993,
"formula_full": "Fe3 H9 S2 O15",
"formula_reduced": "Fe3H9S2O15",
"formula_anonymous": "A2B3C9D15",
"energy": -183.01822205,
"energy_per_atom": -6.3109731741379305,
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"updated_at": "2021-11-28T01:35:59.185000Z",
"spacegroup": 160
},
{
"id": "mp-1247623",
"created_at": "2022-09-04T14:43:00.625730Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O96\n1.0\n10.849965 0.001540 -0.002151\n0.002155 15.192027 -0.000790\n-0.002124 -0.000558 10.709959\nSr Ca Mn Cr O\n4 28 28 4 96\ndirect\n0.017212 0.124856 0.497031 Sr\n0.483082 0.375347 0.002572 Sr\n0.231907 0.375779 0.246787 Sr\n0.268526 0.124609 0.253845 Sr\n0.020265 0.124841 0.995335 Ca\n0.022641 0.625062 0.495208 Ca\n0.022513 0.625078 0.995918 Ca\n0.522575 0.124907 0.496228 Ca\n0.523845 0.124846 0.994510 Ca\n0.522639 0.625119 0.495583 Ca\n0.522481 0.625199 0.995678 Ca\n0.478221 0.374799 0.505526 Ca\n0.478208 0.874721 0.004138 Ca\n0.477645 0.875179 0.504777 Ca\n0.977409 0.375374 0.004026 Ca\n0.977061 0.375486 0.504873 Ca\n0.977152 0.874619 0.004263 Ca\n0.977540 0.874520 0.504465 Ca\n0.227494 0.375579 0.744058 Ca\n0.227885 0.874227 0.246194 Ca\n0.227724 0.874410 0.744924 Ca\n0.728337 0.374993 0.246493 Ca\n0.727629 0.374661 0.744923 Ca\n0.727180 0.875007 0.245667 Ca\n0.727285 0.875322 0.745268 Ca\n0.273260 0.124810 0.754617 Ca\n0.272469 0.625304 0.254203 Ca\n0.272830 0.625213 0.754664 Ca\n0.770046 0.124938 0.253781 Ca\n0.771743 0.125022 0.754717 Ca\n0.772553 0.625004 0.254311 Ca\n0.772441 0.624960 0.754526 Ca\n-0.000010 0.999395 0.751257 Mn\n0.999099 0.500772 0.250086 Mn\n0.999861 0.500240 0.749931 Mn\n0.500772 0.999256 0.250297 Mn\n0.500232 -0.000040 0.750211 Mn\n0.501541 0.501533 0.250770 Mn\n0.500021 0.500652 0.748480 Mn\n0.250801 0.998928 0.500919 Mn\n0.249317 0.501327 0.998729 Mn\n0.249882 0.500811 0.501444 Mn\n0.749653 0.999491 0.999711 Mn\n0.748689 0.999299 0.499893 Mn\n0.751348 0.500840 0.000335 Mn\n0.749984 0.500277 0.500326 Mn\n0.250454 0.250412 0.502266 Mn\n0.250041 0.749946 0.999710 Mn\n0.250170 0.749887 0.500015 Mn\n0.750866 0.249549 0.000150 Mn\n0.748743 0.250470 0.500134 Mn\n0.750115 0.750088 0.999886 Mn\n0.749884 0.749918 0.500133 Mn\n0.999788 0.250473 0.751194 Mn\n0.999896 0.749715 0.249982 Mn\n0.999967 0.749863 0.749993 Mn\n0.501995 0.249048 0.250757 Mn\n0.500136 0.249210 0.748761 Mn\n0.500282 0.750155 0.250227 Mn\n0.500097 0.750113 0.750041 Mn\n0.997702 0.997905 0.248710 Cr\n0.250058 0.998771 0.998122 Cr\n0.248994 0.249695 0.997156 Cr\n0.996798 0.251535 0.248816 Cr\n0.102530 0.267511 0.104107 O\n0.104815 0.271439 0.605629 O\n0.104077 0.770819 0.102986 O\n0.103937 0.770263 0.603068 O\n0.608800 0.266866 0.107197 O\n0.604371 0.269740 0.602410 O\n0.603993 0.770290 0.103006 O\n0.603972 0.770260 0.603026 O\n0.397666 0.232071 0.397912 O\n0.396181 0.229240 0.894277 O\n0.396032 0.729609 0.396969 O\n0.396183 0.729677 0.896934 O\n0.889638 0.232709 0.391630 O\n0.896054 0.230327 0.897885 O\n0.896071 0.729795 0.397072 O\n0.896161 0.729726 0.897004 O\n0.142361 0.234954 0.357591 O\n0.145044 0.229896 0.853461 O\n0.146234 0.729782 0.353100 O\n0.145978 0.729822 0.852881 O\n0.645919 0.229638 0.353804 O\n0.645899 0.230272 0.853638 O\n0.646105 0.729591 0.352952 O\n0.646108 0.729584 0.853073 O\n0.358164 0.265654 0.141481 O\n0.353770 0.269760 0.648104 O\n0.353975 0.770488 0.146779 O\n0.354036 0.770230 0.647021 O\n0.853385 0.269629 0.145674 O\n0.854945 0.269910 0.646354 O\n0.853924 0.770626 0.147048 O\n0.853984 0.770382 0.647042 O\n0.356662 0.485480 0.143899 O\n0.353900 0.480653 0.647296 O\n0.355335 0.978768 0.144691 O\n0.353909 0.979353 0.647892 O\n0.854219 0.479588 0.146828 O\n0.854020 0.479653 0.647010 O\n0.852973 0.980023 0.145831 O\n0.854911 0.980036 0.646422 O\n0.144015 0.013846 0.356224 O\n0.145220 0.019773 0.854090 O\n0.144776 0.521613 0.354686 O\n0.145781 0.520533 0.852336 O\n0.645915 0.020126 0.353025 O\n0.646411 0.020274 0.853058 O\n0.646160 0.520649 0.353821 O\n0.645475 0.519884 0.853711 O\n0.398201 0.018356 0.398316 O\n0.397083 0.019486 0.896632 O\n0.395585 0.519943 0.396712 O\n0.394826 0.521747 0.894669 O\n0.890280 0.016702 0.391594 O\n0.896091 0.019615 0.897968 O\n0.895616 0.520599 0.397241 O\n0.896092 0.520335 0.896880 O\n0.102042 0.481357 0.101530 O\n0.103553 0.479997 0.603487 O\n0.104437 0.980845 0.104597 O\n0.105231 0.978263 0.605217 O\n0.608821 0.483686 0.107485 O\n0.604278 0.480397 0.602337 O\n0.603894 0.979215 0.102737 O\n0.604053 0.979564 0.603060 O\n0.003859 0.375800 0.288274 O\n0.009714 0.375127 0.789616 O\n0.009308 0.874288 0.287857 O\n0.009895 0.874858 0.789778 O\n0.509209 0.375326 0.287676 O\n0.510223 0.375153 0.780639 O\n0.510140 0.874705 0.289415 O\n0.509888 0.874874 0.789431 O\n0.496563 0.124144 0.210744 O\n0.490418 0.124724 0.710532 O\n0.490438 0.625923 0.211360 O\n0.490484 0.625238 0.710338 O\n0.991222 0.124449 0.214099 O\n0.989546 0.124967 0.719293 O\n0.989949 0.625264 0.210715 O\n0.990036 0.625012 0.710624 O\n0.239446 0.124533 0.029074 O\n0.246290 0.124864 0.538666 O\n0.239651 0.625618 0.038911 O\n0.240341 0.625177 0.539654 O\n0.741472 0.124505 0.038952 O\n0.741080 0.124893 0.539023 O\n0.740750 0.625507 0.039010 O\n0.740212 0.625092 0.539418 O\n0.260635 0.375618 0.469397 O\n0.254437 0.374577 0.961795 O\n0.260367 0.874342 0.461021 O\n0.259636 0.875155 0.960797 O\n0.759418 0.375511 0.461229 O\n0.758770 0.375175 0.961287 O\n0.759638 0.874486 0.460870 O\n0.759880 0.874819 0.960584 O\n",
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"formula_full": "Sr4 Ca28 Mn28 Cr4 O96",
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"energy": -1231.80581942,
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{
"id": "mp-866820",
"created_at": "2022-09-04T14:43:00.663059Z",
"structure_string": "Ca1 Sn1 S3\n1.0\n5.205274 0.000000 0.000000\n0.000000 5.205274 0.000000\n0.000000 0.000000 5.205274\nCa Sn S\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 S\n0.000000 0.500000 0.000000 S\n0.500000 0.000000 0.000000 S\n",
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{
"id": "mp-584727",
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"structure_string": "Co2 P8 O24\n1.0\n4.217515 6.118913 0.000000\n-4.217515 6.118913 0.000000\n0.000000 4.166052 8.762135\nCo P O\n2 8 24\ndirect\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.273324 0.731418 0.464143 P\n0.664485 0.699077 0.814331 P\n0.731418 0.273324 0.964143 P\n0.699077 0.664485 0.314331 P\n0.726676 0.268582 0.535857 P\n0.335515 0.300923 0.185669 P\n0.268582 0.726676 0.035857 P\n0.300923 0.335515 0.685669 P\n0.528809 0.207225 0.063696 O\n0.354135 0.522219 0.154701 O\n0.316622 0.150301 0.645627 O\n0.477781 0.645865 0.345299 O\n0.150301 0.316622 0.145627 O\n0.522219 0.354135 0.654701 O\n0.849699 0.683378 0.854373 O\n0.121551 0.868324 0.377334 O\n0.471191 0.792775 0.936304 O\n0.645865 0.477781 0.845299 O\n0.651546 0.812074 0.656036 O\n0.207225 0.528809 0.563696 O\n0.187926 0.348454 0.843964 O\n0.792775 0.471191 0.436304 O\n0.868324 0.121551 0.877334 O\n0.813751 0.322701 0.064707 O\n0.131676 0.878449 0.122666 O\n0.878449 0.131676 0.622666 O\n0.812074 0.651546 0.156036 O\n0.186249 0.677299 0.935293 O\n0.683378 0.849699 0.354373 O\n0.677299 0.186249 0.435293 O\n0.322701 0.813751 0.564707 O\n0.348454 0.187926 0.343964 O\n",
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{
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{
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