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0.846146 H\n0.285314 0.561319 0.346146 H\n0.785314 0.938681 0.346146 H\n0.214686 0.061319 0.846146 H\n0.792141 0.394729 0.821743 H\n0.207859 0.605271 0.321743 H\n0.707859 0.894729 0.321743 H\n0.292141 0.105271 0.821743 H\n0.502360 0.047390 0.447911 H\n0.497640 0.952610 0.947911 H\n0.997640 0.547390 0.947911 H\n0.002360 0.452610 0.447911 H\n0.555436 0.220855 0.424062 H\n0.444564 0.779145 0.924062 H\n0.944564 0.720855 0.924062 H\n0.055436 0.279145 0.424062 H\n0.486632 0.139939 0.742335 H\n0.513368 0.860061 0.242335 H\n0.013368 0.639939 0.242335 H\n0.986632 0.360061 0.742335 H\n0.463451 0.999269 0.630782 H\n0.536549 0.000731 0.130782 H\n0.036549 0.499269 0.130782 H\n0.963451 0.500731 0.630782 H\n0.586215 0.411519 0.572158 H\n0.413785 0.588481 0.072158 H\n0.913785 0.911519 0.072158 H\n0.086215 0.088481 0.572158 H\n0.558568 0.374119 0.708706 H\n0.441432 0.625881 0.208706 H\n0.941432 0.874119 0.208706 H\n0.058568 0.125881 0.708706 H\n0.400614 0.120767 0.486432 H\n0.599386 0.879233 0.986432 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C\n0.221510 0.709415 0.814580 C\n0.796952 0.546007 0.624930 C\n0.203048 0.453993 0.124930 C\n0.703048 0.046007 0.124930 C\n0.296952 0.953993 0.624930 C\n0.824097 0.726789 0.778868 C\n0.175903 0.273211 0.278868 C\n0.675903 0.226789 0.278868 C\n0.324097 0.773211 0.778868 C\n0.754838 0.484810 0.802710 C\n0.245162 0.515190 0.302710 C\n0.745162 0.984810 0.302710 C\n0.254838 0.015190 0.802710 C\n0.515699 0.183503 0.471495 C\n0.484301 0.816497 0.971495 C\n0.984301 0.683503 0.971495 C\n0.015699 0.316497 0.471495 C\n0.476347 0.136113 0.653779 C\n0.523653 0.863887 0.153779 C\n0.023653 0.636113 0.153779 C\n0.976347 0.363887 0.653779 C\n0.547116 0.371501 0.620652 C\n0.452884 0.628499 0.120652 C\n0.952884 0.871501 0.120652 C\n0.047116 0.128499 0.620652 C\n0.414297 0.256171 0.511691 C\n0.585703 0.743829 0.011691 C\n0.085703 0.756171 0.011691 C\n0.914297 0.243829 0.511691 C\n0.445023 0.441334 0.661042 C\n0.554977 0.558666 0.161042 C\n0.054977 0.941334 0.161042 C\n0.945023 0.058666 0.661042 C\n0.484384 0.492259 0.479514 C\n0.515616 0.507741 0.979514 C\n0.015616 0.992259 0.979514 C\n0.984384 0.007741 0.479514 C\n0.611383 0.821123 0.450372 Br\n0.388617 0.178877 0.950372 Br\n0.888617 0.321123 0.950372 Br\n0.111383 0.678877 0.450372 Br\n0.624652 0.153305 0.835245 Br\n0.375348 0.846695 0.335245 Br\n0.875348 0.653305 0.335245 Br\n0.124652 0.346695 0.835245 Br\n0.707767 0.793957 0.694554 N\n0.292233 0.206043 0.194554 N\n0.792233 0.293957 0.194554 N\n0.207767 0.706043 0.694554 N\n0.742683 0.481655 0.682637 N\n0.257317 0.518345 0.182637 N\n0.757317 0.981655 0.182637 N\n0.242683 0.018345 0.682637 N\n0.813238 0.728529 0.659451 N\n0.186762 0.271471 0.159451 N\n0.686762 0.228529 0.159451 N\n0.313238 0.771471 0.659451 N\n0.770835 0.667396 0.841690 N\n0.229165 0.332604 0.341690 N\n0.729165 0.167396 0.341690 N\n0.270835 0.832604 0.841690 N\n0.531268 0.184679 0.590811 N\n0.468732 0.815321 0.090811 N\n0.968732 0.684679 0.090811 N\n0.031268 0.315321 0.590811 N\n0.466867 0.309118 0.444880 N\n0.533133 0.690882 0.944880 N\n0.033133 0.809118 0.944880 N\n0.966867 0.190882 0.444880 N\n0.426920 0.259086 0.630421 N\n0.573080 0.740914 0.130421 N\n0.073080 0.759086 0.130421 N\n0.926920 0.240914 0.630421 N\n0.498538 0.499692 0.598775 N\n0.501462 0.500308 0.098775 N\n0.001462 0.999692 0.098775 N\n0.998538 0.000308 0.598775 N\n0.557604 0.782423 0.712809 O\n0.442396 0.217577 0.212809 O\n0.942396 0.282423 0.212809 O\n0.057604 0.717577 0.712809 O\n0.682021 0.187546 0.567479 O\n0.317979 0.812454 0.067479 O\n0.817979 0.687546 0.067479 O\n0.182021 0.312454 0.567479 O\n",
"nsites": 212,
"nelements": 6,
"elements": [
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"chemical_system": "Br-C-H-Mn-N-O",
"density": 1.7349231177656323,
"density_atomic": 0.10425346616300978,
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"volume_molar": 5.776441764136489,
"formula_full": "Mn4 H112 C48 Br8 N32 O8",
"formula_reduced": "MnH28C12Br2(N4O)2",
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"updated_at": "2021-11-28T01:35:24.391000Z",
"spacegroup": 33
},
{
"id": "mp-1229321",
"created_at": "2022-09-04T14:45:19.988261Z",
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O\n0.543733 0.623550 0.139769 O\n0.043733 0.376450 0.139769 O\n0.463174 0.742932 0.011307 O\n0.963174 0.257068 0.011307 O\n0.924361 0.896941 0.190044 O\n0.424361 0.103059 0.190044 O\n0.092084 0.486590 0.597338 O\n0.592084 0.513410 0.597338 O\n0.499951 0.739488 0.877217 O\n-0.000049 0.260512 0.877217 O\n0.972817 0.761173 0.985024 O\n0.472817 0.238827 0.985024 O\n0.648262 0.900109 0.274110 O\n0.148262 0.099891 0.274110 O\n0.846458 0.670917 0.065865 O\n0.346458 0.329083 0.065865 O\n0.664895 0.591971 0.015380 O\n0.164895 0.408029 0.015380 O\n0.687093 0.727282 0.351590 O\n0.187093 0.272718 0.351590 O\n0.064555 0.985799 0.734393 O\n0.564555 0.014201 0.734393 O\n0.806806 0.129526 0.528262 O\n0.306806 0.870474 0.528262 O\n0.712045 0.232307 0.320181 O\n0.212045 0.767693 0.320181 O\n0.089708 0.295233 0.689662 O\n0.589708 0.704767 0.689662 O\n0.354159 0.631584 0.802834 O\n0.854159 0.368416 0.802834 O\n0.135834 0.900981 0.189329 O\n0.635834 0.099019 0.189329 O\n0.068295 0.792935 0.639349 O\n0.568295 0.207065 0.639349 O\n0.175437 0.905286 0.973771 O\n0.675437 0.094714 0.973771 O\n0.697176 0.726383 0.213311 O\n0.197176 0.273617 0.213311 O\n0.622403 0.397307 0.380143 O\n0.122403 0.602693 0.380143 O\n0.819627 0.334376 0.423598 O\n0.319627 0.665624 0.423598 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"P",
"O"
],
"chemical_system": "Cs-Mg-O-P",
"density": 2.853606949697539,
"density_atomic": 0.061043248089470384,
"volume": 2752.147129421494,
"volume_molar": 9.865367503337009,
"formula_full": "Cs12 Mg12 P36 O108",
"formula_reduced": "CsMg(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1231.23654059,
"energy_per_atom": -7.3287889320833335,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1157.04054059,
"band_gap": 4.8517,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:36:57.148000Z",
"spacegroup": 7
},
{
"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 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O\n0.759638 0.874486 0.460870 O\n0.759880 0.874819 0.960584 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
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"Ca",
"Mn",
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"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.472544082801655,
"density_atomic": 0.09063337250632003,
"volume": 1765.354146882738,
"volume_molar": 6.644506977360978,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O96",
"formula_reduced": "SrCa7Mn7CrO24",
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"energy": -1231.80581942,
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"band_gap": 0.2398000000000002,
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"total_magnetization": 92.0000446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.937000Z",
"spacegroup": 1
},
{
"id": "mp-685341",
"created_at": "2022-09-04T14:47:31.032234Z",
"structure_string": "Bi32 Ru32 O110\n1.0\n6.345503 0.000025 3.663670\n2.115191 5.982589 3.663670\n0.024476 0.017307 58.576315\nBi Ru O\n32 32 110\ndirect\n0.503150 0.986268 0.063434 Bi\n0.503119 0.503119 0.063442 Bi\n-0.000032 0.499953 0.187506 Bi\n0.506880 0.506880 0.122420 Bi\n0.499953 -0.000032 0.187506 Bi\n0.986268 0.503150 0.063434 Bi\n0.500037 0.500037 0.187493 Bi\n0.013541 0.496896 0.311585 Bi\n0.493188 0.493188 0.252555 Bi\n0.496896 0.013541 0.311585 Bi\n0.496886 0.496886 0.311588 Bi\n0.000830 0.500007 0.437397 Bi\n0.503078 0.503078 0.373846 Bi\n0.500007 0.000830 0.437397 Bi\n0.499990 0.499990 0.437399 Bi\n0.500184 0.500184 0.499931 Bi\n0.499900 0.499900 0.562516 Bi\n0.499979 -0.000042 0.687507 Bi\n0.499897 0.000074 0.562516 Bi\n0.499944 0.499944 0.625021 Bi\n0.000074 0.499897 0.562516 Bi\n0.500006 0.500006 0.687504 Bi\n-0.000058 0.500151 0.812472 Bi\n0.500151 -0.000058 0.812472 Bi\n0.500003 0.500003 0.749999 Bi\n-0.000042 0.499979 0.687507 Bi\n0.500131 0.500131 0.812475 Bi\n0.999193 0.500034 0.937596 Bi\n0.499846 0.499846 0.875057 Bi\n0.500034 0.999193 0.937596 Bi\n0.500010 0.500010 0.937598 Bi\n0.496983 0.496983 0.001131 Bi\n0.000079 0.000079 0.000039 Ru\n0.000053 0.499539 0.000041 Ru\n0.499539 0.000053 0.000041 Ru\n0.999456 0.999456 0.125106 Ru\n0.999513 0.500275 0.125091 Ru\n0.500275 0.999513 0.125091 Ru\n0.000419 0.000419 0.249925 Ru\n0.000476 0.499768 0.249919 Ru\n0.499768 0.000476 0.249919 Ru\n0.999878 0.999878 0.374973 Ru\n0.999949 0.999949 0.062529 Ru\n0.999861 0.500462 0.374974 Ru\n0.500462 0.999861 0.374974 Ru\n0.999884 0.999884 0.500043 Ru\n-0.000047 -0.000047 0.187505 Ru\n0.999875 0.499885 0.500044 Ru\n0.499885 0.999875 0.500044 Ru\n-0.000154 -0.000154 0.625052 Ru\n0.000026 0.000026 0.312492 Ru\n-0.000129 0.499889 0.625050 Ru\n0.000260 0.000260 0.749917 Ru\n0.499889 -0.000129 0.625050 Ru\n0.999768 0.999768 0.437588 Ru\n0.000271 0.500142 0.749916 Ru\n0.500142 0.000271 0.749916 Ru\n0.999995 0.999995 0.562501 Ru\n0.000146 0.500039 0.874955 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O\n0.374707 0.374707 0.921985 O\n0.625109 0.625109 0.828085 O\n0.920459 0.329346 0.791215 O\n0.328747 0.921048 0.865184 O\n0.079160 0.671227 0.958806 O\n0.329166 0.329166 0.990080 O\n0.329545 0.920745 0.916122 O\n0.920395 0.920395 0.791243 O\n0.921048 0.328747 0.865184 O\n0.671227 0.079160 0.958806 O\n0.671001 0.671001 0.884869 O\n0.920745 0.329545 0.916122 O\n0.621470 0.621470 0.954448 O\n0.328927 0.921108 0.990090 O\n0.921108 0.328927 0.990090 O\n0.920724 0.920724 0.916125 O\n",
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"elements": [
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"Ru",
"O"
],
"chemical_system": "Bi-O-Ru",
"density": 8.726296698710428,
"density_atomic": 0.07827620693972938,
"volume": 2222.897695259754,
"volume_molar": 7.693449894214842,
"formula_full": "Bi32 Ru32 O110",
"formula_reduced": "Bi16Ru16O55",
"formula_anonymous": "A16B16C55",
"energy": -1231.84426433,
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"energy_uncorrected": -1156.27426433,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.145826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.701000Z",
"spacegroup": 166
},
{
"id": "mp-1247584",
"created_at": "2022-09-04T14:43:56.878417Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O92\n1.0\n10.935836 -0.002474 -0.032183\n-0.003169 15.459026 -0.016266\n-0.031573 -0.011472 10.823855\nSr Ca Ti Mn O\n4 28 8 24 92\ndirect\n0.005639 0.120149 0.503829 Sr\n0.496530 0.381881 0.996826 Sr\n0.240598 0.386577 0.251541 Sr\n0.247158 0.118742 0.265194 Sr\n0.010510 0.116890 0.997200 Ca\n0.019706 0.625609 0.495860 Ca\n0.020743 0.625706 0.996079 Ca\n0.528560 0.131952 0.506268 Ca\n0.537730 0.121866 0.972303 Ca\n0.525985 0.624563 0.497388 Ca\n0.521609 0.624703 0.994405 Ca\n0.483018 0.385697 0.508660 Ca\n0.486731 0.866715 0.996446 Ca\n0.484736 0.863505 0.514455 Ca\n0.967624 0.388835 0.000990 Ca\n0.974583 0.384060 0.503629 Ca\n0.973203 0.867975 0.004607 Ca\n0.969448 0.867225 0.503787 Ca\n0.227865 0.386368 0.736816 Ca\n0.227640 0.868690 0.246051 Ca\n0.231160 0.863607 0.750072 Ca\n0.734844 0.387182 0.246367 Ca\n0.725549 0.380982 0.746528 Ca\n0.732867 0.864701 0.247839 Ca\n0.725989 0.870411 0.744782 Ca\n0.277833 0.117322 0.737791 Ca\n0.274308 0.626357 0.254314 Ca\n0.273723 0.625031 0.757697 Ca\n0.771851 0.117765 0.250283 Ca\n0.766385 0.125227 0.753165 Ca\n0.769652 0.624579 0.253375 Ca\n0.769953 0.625588 0.754550 Ca\n0.994289 0.991407 0.248375 Ti\n0.988452 0.995553 0.757778 Ti\n0.251013 0.994134 0.994318 Ti\n0.232889 0.989056 0.514533 Ti\n0.255722 0.244179 0.962025 Ti\n0.245788 0.255685 0.503750 Ti\n0.985534 0.252692 0.266201 Ti\n0.988535 0.253725 0.751136 Ti\n0.000561 0.503669 0.249447 Mn\n0.000260 0.502764 0.749997 Mn\n0.508791 0.984788 0.241837 Mn\n0.502707 0.998073 0.748977 Mn\n0.501507 0.506355 0.250762 Mn\n0.500241 0.503203 0.748236 Mn\n0.249532 0.504257 0.001917 Mn\n0.250920 0.506131 0.501614 Mn\n0.747962 0.996587 0.997940 Mn\n0.742675 0.999063 0.499620 Mn\n0.749859 0.504246 0.000274 Mn\n0.750866 0.501871 0.500792 Mn\n0.249922 0.747914 0.003384 Mn\n0.251768 0.747702 0.499589 Mn\n0.750741 0.249790 0.001164 Mn\n0.746564 0.251890 0.502757 Mn\n0.749652 0.749094 0.000300 Mn\n0.750033 0.748053 0.500176 Mn\n0.000339 0.746815 0.250305 Mn\n0.000612 0.748294 0.750994 Mn\n0.519464 0.257876 0.264278 Mn\n0.504449 0.250949 0.744590 Mn\n0.499704 0.748123 0.251621 Mn\n0.500884 0.747587 0.751559 Mn\n0.103480 0.265245 0.596331 O\n0.106235 0.771975 0.105317 O\n0.107633 0.772800 0.604039 O\n0.594708 0.252195 0.105907 O\n0.599732 0.269018 0.595401 O\n0.607300 0.772889 0.109112 O\n0.608900 0.766143 0.608064 O\n0.397516 0.221444 0.373054 O\n0.405929 0.229548 0.896432 O\n0.396003 0.725375 0.397240 O\n0.396234 0.731049 0.897367 O\n0.892387 0.235943 0.398879 O\n0.900608 0.234331 0.900397 O\n0.897417 0.730810 0.396058 O\n0.897602 0.730285 0.896167 O\n0.144792 0.244251 0.344807 O\n0.150798 0.230614 0.836290 O\n0.147751 0.730552 0.351858 O\n0.148046 0.731235 0.852477 O\n0.655305 0.221038 0.355851 O\n0.649511 0.231310 0.851519 O\n0.646385 0.728405 0.354341 O\n0.645011 0.729467 0.855831 O\n0.353622 0.261846 0.643433 O\n0.357500 0.773419 0.145476 O\n0.356647 0.768978 0.644166 O\n0.863707 0.271990 0.140263 O\n0.852809 0.271102 0.648001 O\n0.857600 0.769830 0.144456 O\n0.857757 0.771726 0.645417 O\n0.361979 0.491073 0.140878 O\n0.355867 0.484055 0.642640 O\n0.356739 0.993264 0.157615 O\n0.357129 0.981338 0.642102 O\n0.858246 0.482725 0.144542 O\n0.857045 0.478148 0.645473 O\n0.853197 0.979230 0.142618 O\n0.855387 0.979823 0.643814 O\n0.138444 0.004957 0.362866 O\n0.146147 0.022856 0.860783 O\n0.146463 0.522086 0.353977 O\n0.147558 0.516417 0.851650 O\n0.623520 0.029863 0.356601 O\n0.648986 0.019289 0.848739 O\n0.646410 0.520510 0.355863 O\n0.643765 0.519479 0.855643 O\n0.394183 0.022131 0.895274 O\n0.393977 0.521945 0.395821 O\n0.392805 0.516950 0.892122 O\n0.881543 0.014833 0.386465 O\n0.894498 0.013385 0.898131 O\n0.898045 0.518578 0.396269 O\n0.897297 0.518915 0.895735 O\n0.102175 0.485410 0.103928 O\n0.105599 0.479988 0.605695 O\n0.107175 0.984463 0.107712 O\n0.103097 0.975420 0.611381 O\n0.614367 0.486530 0.112326 O\n0.608117 0.483533 0.604853 O\n0.603631 0.985173 0.093736 O\n0.598930 0.980119 0.599287 O\n0.007964 0.377652 0.277292 O\n0.012079 0.375911 0.786200 O\n0.005272 0.871532 0.283630 O\n0.010964 0.873345 0.789762 O\n0.498574 0.379191 0.280201 O\n0.506018 0.375957 0.771338 O\n0.507593 0.871744 0.300463 O\n0.507928 0.873760 0.784088 O\n0.495530 0.124526 0.716622 O\n0.492342 0.628797 0.209854 O\n0.490766 0.625368 0.713089 O\n0.997733 0.129187 0.218603 O\n0.987535 0.123742 0.725823 O\n0.987061 0.626108 0.210185 O\n0.987764 0.625270 0.709754 O\n0.224827 0.148357 0.053775 O\n0.252450 0.116897 0.515962 O\n0.238424 0.630504 0.038175 O\n0.235006 0.626593 0.542874 O\n0.748782 0.122494 0.034651 O\n0.746254 0.126088 0.539960 O\n0.741466 0.627247 0.036967 O\n0.744804 0.624486 0.538433 O\n0.263951 0.375333 0.475753 O\n0.248311 0.356439 0.012062 O\n0.270471 0.875362 0.458902 O\n0.262449 0.878432 0.967170 O\n0.756702 0.375971 0.460755 O\n0.749537 0.376344 0.967980 O\n0.753272 0.873382 0.462628 O\n0.756179 0.873538 0.961097 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.216206413981069,
"density_atomic": 0.0852536044404464,
"volume": 1829.834656539047,
"volume_molar": 7.063796070002818,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O92",
"formula_reduced": "SrCa7Ti2Mn6O23",
"formula_anonymous": "AB2C6D7E23",
"energy": -1232.43522155,
"energy_per_atom": -7.900225779166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1129.19922155,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0002145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.845000Z",
"spacegroup": 1
},
{
"id": "mp-1221354",
"created_at": "2022-09-04T14:39:46.465906Z",
"structure_string": "Si48 O107\n1.0\n-12.269890 0.002357 -12.278941\n12.272239 -12.272244 0.000008\n-12.267516 -12.267521 -0.000017\nSi O\n48 107\ndirect\n0.607529 0.392098 0.856848 Si\n0.607528 0.215431 0.035624 Si\n0.892424 0.856758 0.392117 Si\n0.892423 0.035665 0.215460 Si\n0.072376 0.215613 0.392131 Si\n0.427588 0.392049 0.215559 Si\n0.427588 0.035539 0.856853 Si\n0.072376 0.856762 0.035493 Si\n0.248863 0.856774 0.215573 Si\n0.251136 0.035570 0.392113 Si\n0.248863 0.392089 0.035564 Si\n0.251136 0.215565 0.856751 Si\n0.248863 0.392089 0.215572 Si\n0.251136 0.215566 0.392113 Si\n0.248863 0.856774 0.035565 Si\n0.251136 0.035570 0.856751 Si\n0.607529 0.215432 0.856848 Si\n0.607528 0.392097 0.035624 Si\n0.892423 0.035665 0.392117 Si\n0.892423 0.856758 0.215460 Si\n0.072376 0.856762 0.392131 Si\n0.427588 0.035539 0.215560 Si\n0.427588 0.392049 0.856852 Si\n0.072376 0.215614 0.035493 Si\n0.392523 0.607930 0.143185 Si\n0.392523 0.784593 0.964292 Si\n0.107530 0.143187 0.607925 Si\n0.107530 0.964342 0.784545 Si\n0.927593 0.784404 0.608036 Si\n0.572401 0.607895 0.784480 Si\n0.572401 0.964506 0.143119 Si\n0.927593 0.143190 0.964371 Si\n0.751134 0.143199 0.784508 Si\n0.748902 0.964466 0.607994 Si\n0.751134 0.607935 0.964359 Si\n0.748902 0.784436 0.143105 Si\n0.751135 0.607936 0.784507 Si\n0.748903 0.784436 0.607994 Si\n0.751134 0.143199 0.964359 Si\n0.748903 0.964467 0.143104 Si\n0.392523 0.784593 0.143184 Si\n0.392523 0.607930 0.964293 Si\n0.107529 0.964342 0.607925 Si\n0.107529 0.143187 0.784545 Si\n0.927593 0.143189 0.608036 Si\n0.572400 0.964505 0.784480 Si\n0.572401 0.607895 0.143119 Si\n0.927593 0.784403 0.964371 Si\n0.506044 0.364270 0.141795 O\n0.506044 0.141774 0.852161 O\n0.993854 0.141673 0.364348 O\n0.993854 0.852181 0.141798 O\n0.283389 0.141695 0.364340 O\n0.216561 0.364230 0.141720 O\n0.216561 0.852331 0.141719 O\n0.283388 0.141694 0.852271 O\n0.506044 0.141774 0.141795 O\n0.993853 0.852181 0.364347 O\n0.506043 0.364269 0.852161 O\n0.993853 0.141672 0.141799 O\n0.494153 0.635960 0.858095 O\n0.494154 0.858194 0.147752 O\n0.006036 0.858165 0.635803 O\n0.006036 0.147870 0.858161 O\n0.716352 0.858175 0.635783 O\n0.783758 0.635931 0.858121 O\n0.783757 0.147826 0.858121 O\n0.716353 0.858176 0.147865 O\n0.494154 0.858194 0.858095 O\n0.006035 0.147870 0.635803 O\n0.494154 0.635960 0.147751 O\n0.006035 0.858165 0.858161 O\n0.357058 0.035046 0.322059 O\n0.357057 0.322012 0.820883 O\n0.142919 0.322041 0.035026 O\n0.142919 0.820879 0.322055 O\n0.644329 0.322164 0.034629 O\n0.855891 0.035077 0.322053 O\n0.855891 0.820815 0.322054 O\n0.644330 0.322165 0.821042 O\n0.357057 0.322012 0.322060 O\n0.142919 0.820879 0.035026 O\n0.357057 0.035046 0.820883 O\n0.142919 0.322040 0.322055 O\n0.643152 0.965219 0.677816 O\n0.643153 0.677933 0.179032 O\n0.856865 0.677849 0.965235 O\n0.856864 0.179015 0.677901 O\n0.355682 0.677841 0.965403 O\n0.144423 0.965413 0.677789 O\n0.144423 0.179009 0.677789 O\n0.355682 0.677841 0.178916 O\n0.643151 0.677932 0.677816 O\n0.856865 0.179015 0.965235 O\n0.643152 0.965219 0.179033 O\n0.856864 0.677849 0.677901 O\n0.750521 0.875260 0.874740 O\n0.249985 0.124992 0.125008 O\n0.347327 0.381320 0.966072 O\n0.347328 0.966008 0.186601 O\n0.152477 0.965939 0.381573 O\n0.152478 0.186538 0.965949 O\n0.931630 0.965815 0.381805 O\n0.567895 0.381545 0.966053 O\n0.567895 0.186350 0.966052 O\n0.931629 0.965815 0.186565 O\n0.347327 0.966008 0.966072 O\n0.152477 0.186538 0.381572 O\n0.347326 0.381319 0.186601 O\n0.152478 0.965940 0.965949 O\n0.652443 0.618406 0.034034 O\n0.652442 0.034038 0.813524 O\n0.847568 0.033893 0.618467 O\n0.847567 0.813675 0.033966 O\n0.067922 0.033960 0.618598 O\n0.432092 0.618515 0.033954 O\n0.432093 0.813578 0.033954 O\n0.067921 0.033961 0.813481 O\n0.652442 0.034038 0.034035 O\n0.847567 0.813674 0.618467 O\n0.652442 0.618405 0.813524 O\n0.847567 0.033893 0.033967 O\n0.499723 0.499987 0.212154 O\n0.499723 0.999736 0.788123 O\n0.999931 0.212068 0.500047 O\n0.999930 0.787861 0.000022 O\n0.212001 0.999939 0.500058 O\n0.288119 0.500095 0.999906 O\n0.288119 0.788023 0.211976 O\n0.212002 0.212063 0.787940 O\n0.711975 0.212072 0.999882 O\n0.787939 0.787805 0.499976 O\n0.711975 0.499903 0.788142 O\n0.787938 0.000133 0.212086 O\n0.711976 0.499903 0.999882 O\n0.787938 0.000134 0.499975 O\n0.711976 0.212072 0.788142 O\n0.787937 0.787804 0.212086 O\n0.499724 0.999737 0.212154 O\n0.499724 0.499987 0.788122 O\n0.999930 0.787862 0.500048 O\n0.999930 0.212069 0.000022 O\n0.212001 0.212063 0.500059 O\n0.288119 0.788023 0.999906 O\n0.288119 0.500095 0.211976 O\n0.212001 0.999939 0.787939 O\n0.750083 0.551761 0.551563 O\n0.750083 0.198322 0.198355 O\n0.750083 0.198322 0.551563 O\n0.750083 0.551761 0.198355 O\n0.603584 0.801792 0.448208 O\n0.249956 0.448256 0.448252 O\n0.249956 0.801700 0.801792 O\n0.249956 0.801700 0.448252 O\n0.249956 0.448255 0.801792 O\n",
"nsites": 155,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.3743745099840319,
"density_atomic": 0.0419237977766079,
"volume": 3697.184134555789,
"volume_molar": 14.364492434795965,
"formula_full": "Si48 O107",
"formula_reduced": "Si48O107",
"formula_anonymous": "A48B107",
"energy": -1232.44384684,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1158.93484684,
"band_gap": 0.0301999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9999976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.640000Z",
"spacegroup": 44
}
]
}