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{
"id": "mp-1225150",
"created_at": "2022-09-04T14:43:21.029567Z",
"structure_string": "Ho8 Fe68 C3\n1.0\n0.000000 0.000000 -8.274995\n-4.289715 -7.389692 0.000000\n-12.730873 7.309973 0.000000\nHo Fe C\n8 68 3\ndirect\n0.250000 0.500016 0.166680 Ho\n0.250000 0.999948 0.666721 Ho\n0.750000 0.001453 0.333876 Ho\n0.750000 0.499897 0.834948 Ho\n0.750000 0.000146 0.994356 Ho\n0.750000 0.490512 0.496727 Ho\n0.250000 0.000008 0.999991 Ho\n0.250000 0.500547 0.500098 Ho\n0.482084 0.498506 0.332701 Fe\n0.483951 0.999995 0.834071 Fe\n0.482506 0.748345 0.082875 Fe\n0.482858 0.248162 0.582999 Fe\n0.482802 0.251043 0.082883 Fe\n0.481494 0.751794 0.583866 Fe\n0.518167 0.999842 0.165903 Fe\n0.517906 0.500414 0.666121 Fe\n0.518513 0.749551 0.416810 Fe\n0.515502 0.249392 0.916846 Fe\n0.515576 0.250021 0.416719 Fe\n0.515230 0.750472 0.916764 Fe\n0.981833 0.999842 0.165903 Fe\n0.982094 0.500414 0.666121 Fe\n0.981487 0.749551 0.416810 Fe\n0.984498 0.249392 0.916846 Fe\n0.984424 0.250021 0.416719 Fe\n0.984770 0.750472 0.916764 Fe\n0.017916 0.498506 0.332701 Fe\n0.016049 0.999995 0.834071 Fe\n0.017494 0.748345 0.082875 Fe\n0.017142 0.248162 0.582999 Fe\n0.017198 0.251043 0.082883 Fe\n0.018506 0.751794 0.583866 Fe\n0.750000 0.651462 0.020343 Fe\n0.750000 0.148504 0.521200 Fe\n0.750000 0.214540 0.163656 Fe\n0.750000 0.714917 0.663643 Fe\n0.750000 0.637549 0.309963 Fe\n0.750000 0.144218 0.814396 Fe\n0.750000 0.349238 0.020340 Fe\n0.750000 0.853646 0.526182 Fe\n0.750000 0.785236 0.163413 Fe\n0.750000 0.285301 0.663587 Fe\n0.750000 0.355757 0.313963 Fe\n0.750000 0.854909 0.814423 Fe\n0.250000 0.849409 0.478679 Fe\n0.250000 0.349288 0.979668 Fe\n0.250000 0.294350 0.335774 Fe\n0.250000 0.794859 0.835655 Fe\n0.250000 0.856285 0.184033 Fe\n0.250000 0.356349 0.684295 Fe\n0.250000 0.150890 0.479988 Fe\n0.250000 0.650876 0.979441 Fe\n0.250000 0.706845 0.336176 Fe\n0.250000 0.204928 0.835579 Fe\n0.250000 0.143259 0.184572 Fe\n0.250000 0.643016 0.684901 Fe\n0.605342 0.499168 0.165630 Fe\n0.605187 0.000391 0.667616 Fe\n0.393682 0.999810 0.333088 Fe\n0.393808 0.500055 0.832866 Fe\n0.106318 0.999810 0.333088 Fe\n0.106192 0.500055 0.832866 Fe\n0.894658 0.499168 0.165630 Fe\n0.894813 0.000391 0.667616 Fe\n0.497991 0.000201 0.500900 Fe\n0.499943 0.500039 0.999892 Fe\n0.498344 0.250914 0.249475 Fe\n0.498155 0.751745 0.750055 Fe\n0.496517 0.747542 0.249256 Fe\n0.497877 0.249032 0.749589 Fe\n0.002009 0.000201 0.500900 Fe\n0.000057 0.500039 0.999892 Fe\n0.001656 0.250914 0.249475 Fe\n0.001845 0.751745 0.750055 Fe\n0.003483 0.747542 0.249256 Fe\n0.002123 0.249032 0.749589 Fe\n0.750000 0.999791 0.163285 C\n0.750000 0.500034 0.664037 C\n0.750000 0.745647 0.418063 C\n",
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"elements": [
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],
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"density": 8.243611133332976,
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"volume": 1037.9734284127553,
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"formula_full": "Ho8 Fe68 C3",
"formula_reduced": "Ho8Fe68C3",
"formula_anonymous": "A3B8C68",
"energy": -643.3529719499999,
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"updated_at": "2021-11-28T01:36:13.071000Z",
"spacegroup": 6
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{
"id": "mp-1228733",
"created_at": "2022-09-04T14:43:21.494258Z",
"structure_string": "Ba6 Mn4 Si12 Cl3 O34\n1.0\n6.996212 0.000000 0.000000\n0.000000 9.791611 0.000000\n0.000000 0.032396 13.369790\nBa Mn Si Cl O\n6 4 12 3 34\ndirect\n0.500000 0.505906 0.755490 Ba\n0.500000 0.475270 0.239299 Ba\n0.000000 0.646305 0.473622 Ba\n0.000000 0.351813 0.974131 Ba\n0.500000 0.984877 0.426948 Ba\n0.500000 0.036519 0.920578 Ba\n0.000000 0.372110 0.292655 Mn\n0.000000 0.629293 0.790759 Mn\n0.000000 0.018167 0.514872 Mn\n0.000000 0.981494 0.013251 Mn\n0.268271 0.841121 0.672251 Si\n0.731729 0.841121 0.672251 Si\n0.731718 0.156898 0.171376 Si\n0.268282 0.156898 0.171376 Si\n0.732959 0.302496 0.486987 Si\n0.267041 0.302496 0.486987 Si\n0.267303 0.699473 0.985739 Si\n0.732697 0.699473 0.985739 Si\n0.000000 0.328830 0.664036 Si\n0.000000 0.671638 0.163763 Si\n0.000000 0.047885 0.772745 Si\n0.000000 0.951401 0.273651 Si\n0.500000 0.676478 0.415450 Cl\n0.500000 0.203380 0.733824 Cl\n0.500000 0.355780 0.977820 Cl\n0.813096 0.370596 0.592932 O\n0.186904 0.370596 0.592932 O\n0.190180 0.633557 0.094284 O\n0.809820 0.633557 0.094284 O\n0.187849 0.947521 0.757973 O\n0.812151 0.947521 0.757973 O\n0.808476 0.047444 0.257171 O\n0.191524 0.047444 0.257171 O\n0.198994 0.683894 0.692792 O\n0.801006 0.683894 0.692792 O\n0.800105 0.313256 0.192731 O\n0.199895 0.313256 0.192731 O\n0.796506 0.144853 0.474300 O\n0.203494 0.144853 0.474300 O\n0.204577 0.857915 0.974356 O\n0.795423 0.857915 0.974356 O\n0.000000 0.414690 0.765609 O\n0.000000 0.586848 0.265347 O\n0.000000 0.160827 0.680030 O\n0.000000 0.839246 0.180868 O\n0.000000 0.886240 0.382210 O\n0.000000 0.113575 0.881711 O\n0.207870 0.889888 0.560752 O\n0.792130 0.889888 0.560752 O\n0.794619 0.107772 0.060615 O\n0.205381 0.107772 0.060615 O\n0.500000 0.302386 0.491643 O\n0.500000 0.698234 0.993904 O\n0.500000 0.841575 0.688627 O\n0.500000 0.151693 0.190874 O\n0.794235 0.402358 0.394341 O\n0.205765 0.402358 0.394341 O\n0.202201 0.600925 0.894123 O\n0.797799 0.600925 0.894123 O\n",
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"density": 3.6824271838115425,
"density_atomic": 0.06441845628334507,
"volume": 915.8865859884635,
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"formula_full": "Ba6 Mn4 Si12 Cl3 O34",
"formula_reduced": "Ba6Mn4Si12Cl3O34",
"formula_anonymous": "A3B4C6D12E34",
"energy": -469.25097321,
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"updated_at": "2021-11-28T01:36:15.495000Z",
"spacegroup": 6
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{
"id": "mp-754554",
"created_at": "2022-09-04T14:43:21.558220Z",
"structure_string": "Li5 Fe2 P2 C2 O14\n1.0\n6.496388 0.000000 0.000000\n0.000000 5.046979 0.000000\n0.000000 0.702774 8.405320\nLi Fe P C O\n5 2 2 2 14\ndirect\n0.266989 0.249398 0.259570 Li\n0.733011 0.249398 0.259570 Li\n0.764618 0.746248 0.741066 Li\n0.235382 0.746248 0.741066 Li\n0.000000 0.235638 0.910065 Li\n0.000000 0.787941 0.337122 Fe\n0.500000 0.210895 0.663563 Fe\n0.500000 0.736812 0.417692 P\n0.000000 0.286093 0.585152 P\n0.000000 0.698193 0.036909 C\n0.500000 0.284988 0.953726 C\n0.000000 0.941498 0.073508 O\n0.500000 0.328161 0.098972 O\n0.000000 0.507686 0.150991 O\n0.309767 0.837025 0.325192 O\n0.690233 0.837025 0.325192 O\n0.000000 0.186604 0.418190 O\n0.500000 0.422149 0.447431 O\n0.000000 0.594671 0.574291 O\n0.500000 0.838602 0.589898 O\n0.812282 0.177239 0.687823 O\n0.187718 0.177239 0.687823 O\n0.500000 0.481501 0.837072 O\n0.000000 0.638359 0.890434 O\n0.500000 0.049645 0.900752 O\n",
"nsites": 25,
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"elements": [
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"C",
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],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.7497594548483377,
"density_atomic": 0.09071566809258204,
"volume": 275.58635157143584,
"volume_molar": 6.638479202792135,
"formula_full": "Li5 Fe2 P2 C2 O14",
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},
{
"id": "mp-1226478",
"created_at": "2022-09-04T14:43:21.709677Z",
"structure_string": "Cr8 B12 Os4\n1.0\n2.917886 0.000000 0.000000\n0.000000 4.263817 0.000000\n0.000000 0.137906 17.377786\nCr B Os\n8 12 4\ndirect\n0.000000 0.888114 0.605252 Cr\n0.000000 0.886571 0.273403 Cr\n0.500000 0.387459 0.892963 Cr\n0.500000 0.376348 0.563535 Cr\n0.500000 0.377150 0.234458 Cr\n0.500000 0.110567 0.720010 Cr\n0.500000 0.109393 0.389341 Cr\n0.500000 0.118869 0.062974 Cr\n0.000000 0.121206 0.819905 B\n0.000000 0.114379 0.488495 B\n0.000000 0.115155 0.158436 B\n0.000000 0.383248 0.989835 B\n0.000000 0.383437 0.652410 B\n0.000000 0.385113 0.322810 B\n0.500000 0.900523 0.841496 B\n0.500000 0.900264 0.511935 B\n0.500000 0.902102 0.181291 B\n0.500000 0.607648 0.672197 B\n0.500000 0.609701 0.342950 B\n0.500000 0.600251 0.011722 B\n0.000000 0.613429 0.768840 Os\n0.000000 0.609618 0.441369 Os\n0.000000 0.607122 0.113238 Os\n0.000000 0.892333 0.941136 Os\n",
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"density": 10.035461358505858,
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"formula_full": "Cr8 B12 Os4",
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"spacegroup": 6
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{
"id": "mp-1217193",
"created_at": "2022-09-04T14:43:23.069663Z",
"structure_string": "Ti3 Fe5 P4\n1.0\n3.579084 0.000000 0.000000\n0.000000 5.934558 0.000000\n0.000000 0.092753 6.710602\nTi Fe P\n3 5 4\ndirect\n0.000000 0.979100 0.316948 Ti\n0.500000 0.523695 0.828092 Ti\n0.500000 0.028401 0.677500 Ti\n0.000000 0.354907 0.558024 Fe\n0.000000 0.850430 0.941661 Fe\n0.500000 0.642996 0.438597 Fe\n0.500000 0.145736 0.062058 Fe\n0.000000 0.468004 0.174372 Fe\n0.000000 0.728495 0.622308 P\n0.000000 0.228702 0.887860 P\n0.500000 0.284062 0.366052 P\n0.500000 0.765472 0.126528 P\n",
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"energy": -98.65303582,
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{
"id": "mp-849382",
"created_at": "2022-09-04T14:43:23.134152Z",
"structure_string": "Li16 Mn15 Fe1 P16 O64\n1.0\n24.663981 0.000000 0.000000\n0.000000 4.787811 0.000000\n0.000000 0.003840 10.562616\nLi Mn Fe P O\n16 15 1 16 64\ndirect\n0.312521 0.999980 0.000014 Li\n0.187513 0.000014 0.999987 Li\n0.062508 0.999995 0.999998 Li\n0.937492 0.999995 0.999998 Li\n0.812487 0.000014 0.999987 Li\n0.687479 0.999980 0.000014 Li\n0.562415 0.000340 0.999693 Li\n0.437585 0.000340 0.999693 Li\n0.187509 0.499992 0.499986 Li\n0.312593 0.499883 0.500083 Li\n0.937494 0.500007 0.500005 Li\n0.062506 0.500007 0.500005 Li\n0.687407 0.499883 0.500083 Li\n0.437693 0.500442 0.500218 Li\n0.562307 0.500442 0.500218 Li\n0.812491 0.499992 0.499986 Li\n0.125003 0.972384 0.281145 Mn\n0.874997 0.972384 0.281145 Mn\n0.624895 0.972369 0.281263 Mn\n0.375105 0.972369 0.281263 Mn\n0.874993 0.527621 0.781129 Mn\n0.624725 0.527633 0.780988 Mn\n0.125007 0.527621 0.781129 Mn\n0.375275 0.527633 0.780988 Mn\n0.250009 0.472399 0.218862 Mn\n0.749991 0.472399 0.218862 Mn\n0.000000 0.472489 0.218856 Mn\n0.500000 0.472630 0.219073 Mn\n0.250111 0.027696 0.718835 Mn\n0.749889 0.027696 0.718835 Mn\n0.000000 0.027594 0.718844 Mn\n0.500000 0.025909 0.719406 Fe\n0.250011 0.909302 0.408062 P\n0.000000 0.909302 0.408078 P\n0.749989 0.909302 0.408062 P\n0.500000 0.910307 0.408702 P\n0.250006 0.590751 0.908091 P\n0.000000 0.590688 0.908062 P\n0.500000 0.591337 0.906747 P\n0.749994 0.590751 0.908091 P\n0.875003 0.409313 0.091908 P\n0.124997 0.409313 0.091908 P\n0.624985 0.409420 0.091978 P\n0.375015 0.409420 0.091978 P\n0.125000 0.090701 0.591927 P\n0.624494 0.089750 0.592126 P\n0.875000 0.090701 0.591927 P\n0.375506 0.089750 0.592126 P\n0.249996 0.787567 0.544770 O\n0.000000 0.787500 0.544724 O\n0.750004 0.787567 0.544770 O\n0.500000 0.790207 0.545874 O\n0.300189 0.776641 0.338844 O\n0.199816 0.776512 0.338856 O\n0.050188 0.776505 0.338843 O\n0.949812 0.776505 0.338843 O\n0.800184 0.776512 0.338856 O\n0.699811 0.776641 0.338844 O\n0.550108 0.776589 0.339347 O\n0.449892 0.776589 0.339347 O\n0.374981 0.768443 0.595852 O\n0.124990 0.769437 0.595971 O\n0.875010 0.769437 0.595971 O\n0.625019 0.768443 0.595852 O\n0.124991 0.730584 0.095931 O\n0.625009 0.730625 0.095971 O\n0.374991 0.730625 0.095971 O\n0.875009 0.730584 0.095931 O\n0.300208 0.723439 0.838758 O\n0.199813 0.723542 0.838814 O\n0.800187 0.723542 0.838814 O\n0.949809 0.723518 0.838811 O\n0.050191 0.723518 0.838811 O\n0.699792 0.723439 0.838758 O\n0.550057 0.726939 0.837559 O\n0.449943 0.726939 0.837559 O\n0.249991 0.712436 0.044661 O\n0.000000 0.712424 0.044676 O\n0.500000 0.710975 0.043780 O\n0.750009 0.712436 0.044661 O\n0.124989 0.287550 0.955307 O\n0.875011 0.287550 0.955307 O\n0.624975 0.287961 0.955199 O\n0.375025 0.287961 0.955199 O\n0.175178 0.276524 0.161181 O\n0.074800 0.276539 0.161173 O\n0.925200 0.276539 0.161173 O\n0.675190 0.276467 0.161153 O\n0.574834 0.276490 0.161186 O\n0.425166 0.276490 0.161186 O\n0.324810 0.276467 0.161153 O\n0.824822 0.276524 0.161181 O\n0.249986 0.269424 0.904013 O\n0.000000 0.269450 0.904021 O\n0.750014 0.269424 0.904013 O\n0.500000 0.269788 0.902921 O\n0.249996 0.230568 0.404084 O\n0.750004 0.230568 0.404084 O\n0.000000 0.230537 0.404029 O\n0.500000 0.231338 0.403705 O\n0.175199 0.223423 0.661187 O\n0.074810 0.223454 0.661181 O\n0.925190 0.223454 0.661181 O\n0.325432 0.223605 0.661551 O\n0.573796 0.218831 0.661629 O\n0.674568 0.223605 0.661551 O\n0.426204 0.218831 0.661629 O\n0.824801 0.223423 0.661187 O\n0.124993 0.212528 0.455310 O\n0.875007 0.212528 0.455310 O\n0.624735 0.212630 0.455810 O\n0.375265 0.212630 0.455810 O\n",
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"formula_full": "Li16 Mn15 Fe1 P16 O64",
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},
{
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