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{
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"updated_at": "2021-11-28T01:35:37.075000Z",
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},
{
"id": "mp-667356",
"created_at": "2022-09-04T14:41:12.853113Z",
"structure_string": "P16 Ru16 C64 O48 F48\n1.0\n10.620326 0.000000 0.000000\n0.000000 10.493114 0.000000\n0.000000 0.002538 28.980089\nP Ru C O F\n16 16 64 48 48\ndirect\n0.099786 0.288911 0.347445 P\n0.599786 0.711089 0.152555 P\n0.216695 0.371460 0.916288 P\n0.400214 0.288911 0.847445 P\n0.783305 0.628540 0.083712 P\n0.233031 0.098610 0.402974 P\n0.900214 0.711089 0.652555 P\n0.131542 0.241330 0.832177 P\n0.868458 0.758670 0.167823 P\n0.283305 0.371460 0.416288 P\n0.266969 0.098610 0.902974 P\n0.716695 0.628540 0.583712 P\n0.368458 0.241330 0.332177 P\n0.631542 0.758670 0.667823 P\n0.733031 0.901390 0.097026 P\n0.766969 0.901390 0.597026 P\n0.236547 0.448886 0.836806 Ru\n0.084308 0.260279 0.430874 Ru\n0.440107 0.199090 0.410740 Ru\n0.559893 0.800910 0.589260 Ru\n0.763453 0.551114 0.163194 Ru\n0.940107 0.800910 0.089260 Ru\n0.805720 0.907722 0.680220 Ru\n0.415692 0.260279 0.930874 Ru\n0.305720 0.092278 0.819780 Ru\n0.736547 0.551114 0.663194 Ru\n0.915692 0.739721 0.569126 Ru\n0.694280 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},
{
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"elements": [
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},
{
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F\n0.784837 0.975795 0.553911 F\n0.492789 0.009955 0.319467 F\n",
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"elements": [
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"density": 3.6302100466172456,
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"volume": 4614.845272739134,
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"formula_full": "Sb16 Se80 F96",
"formula_reduced": "SbSe5F6",
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"energy": -805.9336345699999,
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},
{
"id": "mp-705194",
"created_at": "2022-09-04T14:40:25.791195Z",
"structure_string": "Mn16 Sn8 C80 Br8 O80\n1.0\n12.605288 0.000000 0.000000\n0.000000 16.794212 0.000000\n0.000000 5.408401 16.542480\nMn Sn C Br O\n16 8 80 8 80\ndirect\n0.171748 0.605690 0.339526 Mn\n0.943418 0.918225 0.337223 Mn\n0.443418 0.081775 0.162777 Mn\n0.828252 0.394310 0.660474 Mn\n0.328252 0.605690 0.839526 Mn\n0.161609 0.812631 0.078039 Mn\n0.697877 0.705306 0.320439 Mn\n0.802123 0.705306 0.820439 Mn\n0.338391 0.812631 0.578039 Mn\n0.197877 0.294694 0.179561 Mn\n0.838391 0.187369 0.921961 Mn\n0.302123 0.294694 0.679561 Mn\n0.556582 0.918225 0.837223 Mn\n0.671748 0.394310 0.160474 Mn\n0.056582 0.081775 0.662777 Mn\n0.661609 0.187369 0.421961 Mn\n0.623380 0.800137 0.764957 Sn\n0.055091 0.714310 0.213041 Sn\n0.876620 0.800137 0.264957 Sn\n0.123380 0.199863 0.735043 Sn\n0.944909 0.285690 0.786959 Sn\n0.444909 0.714310 0.713041 Sn\n0.376620 0.199863 0.235043 Sn\n0.555091 0.285690 0.286959 Sn\n0.054534 0.606541 0.403905 C\n0.401763 0.909132 0.588989 C\n0.170392 0.291338 0.286224 C\n0.192052 0.088163 0.619689 C\n0.514947 0.997746 0.882279 C\n0.792805 0.290228 0.928545 C\n0.753913 0.465801 0.577687 C\n0.281650 0.613579 0.266092 C\n0.329608 0.291338 0.786224 C\n0.707195 0.290228 0.428545 C\n0.454567 0.802701 0.514717 C\n0.746087 0.465801 0.077687 C\n0.514677 0.829069 0.925844 C\n0.610853 0.479303 0.193949 C\n0.718350 0.386421 0.733908 C\n0.635802 0.810501 0.294983 C\n0.268864 0.812047 0.151077 C\n0.731136 0.187953 0.848923 C\n0.599274 0.999454 0.742129 C\n0.400726 0.000546 0.257871 C\n0.445466 0.606541 0.903905 C\n0.389147 0.520697 0.806051 C\n0.598237 0.090868 0.411011 C\n0.864198 0.810501 0.794983 C\n0.829608 0.708662 0.713776 C\n0.775782 0.300168 0.639248 C\n0.807948 0.911837 0.380311 C\n0.218350 0.613579 0.766092 C\n0.985323 0.829069 0.425844 C\n0.292805 0.709772 0.571455 C\n0.774416 0.606512 0.336131 C\n0.900726 0.999454 0.242129 C\n0.231136 0.812047 0.651077 C\n0.741637 0.126326 0.506572 C\n0.110853 0.520697 0.306051 C\n0.253913 0.534199 0.922313 C\n0.274416 0.393488 0.163869 C\n0.225584 0.393488 0.663869 C\n0.045433 0.802701 0.014717 C\n0.573537 0.085485 0.210904 C\n0.224218 0.699832 0.360752 C\n0.425061 0.349369 0.640253 C\n0.954567 0.197299 0.985283 C\n0.098237 0.909132 0.088989 C\n0.889147 0.479303 0.693949 C\n0.485053 0.002254 0.117721 C\n0.758363 0.126326 0.006572 C\n0.759392 0.708433 0.921744 C\n0.073537 0.914515 0.289096 C\n0.781650 0.386421 0.233908 C\n0.259392 0.291567 0.578256 C\n0.099274 0.000546 0.757871 C\n0.574939 0.650631 0.359747 C\n0.901763 0.090868 0.911011 C\n0.545433 0.197299 0.485283 C\n0.768864 0.187953 0.348923 C\n0.240608 0.291567 0.078256 C\n0.074939 0.349369 0.140253 C\n0.554534 0.393459 0.096095 C\n0.426463 0.914515 0.789096 C\n0.135802 0.189499 0.205017 C\n0.692052 0.911837 0.880311 C\n0.364198 0.189499 0.705017 C\n0.670392 0.708662 0.213776 C\n0.246087 0.534199 0.422313 C\n0.724218 0.300168 0.139248 C\n0.926463 0.085485 0.710904 C\n0.241637 0.873674 0.993428 C\n0.725584 0.606512 0.836131 C\n0.945466 0.393459 0.596095 C\n0.014677 0.170931 0.574156 C\n0.275782 0.699832 0.860752 C\n0.207195 0.709772 0.071455 C\n0.985053 0.997746 0.382279 C\n0.258363 0.873674 0.493428 C\n0.925061 0.650631 0.859747 C\n0.307948 0.088163 0.119689 C\n0.014947 0.002254 0.617721 C\n0.485323 0.170931 0.074156 C\n0.740608 0.708433 0.421744 C\n0.817732 0.882304 0.119062 Br\n0.938225 0.621358 0.152284 Br\n0.317732 0.117696 0.380938 Br\n0.438225 0.378642 0.347716 Br\n0.182268 0.117696 0.880938 Br\n0.561775 0.621358 0.652284 Br\n0.061775 0.378642 0.847716 Br\n0.682268 0.882304 0.619062 Br\n0.003912 0.617647 0.885616 O\n0.725396 0.909305 0.410051 O\n0.905902 0.875134 0.777174 O\n0.225396 0.090695 0.089949 O\n0.486178 0.775482 0.981767 O\n0.621005 0.053084 0.684433 O\n0.703634 0.087120 0.057856 O\n0.016754 0.393986 0.553828 O\n0.490246 0.049307 0.910083 O\n0.234512 0.646791 0.063919 O\n0.647340 0.382199 0.777069 O\n0.423667 0.466072 0.786794 O\n0.986178 0.224518 0.518233 O\n0.594098 0.875134 0.277174 O\n0.818115 0.543384 0.347165 O\n0.378995 0.946916 0.315567 O\n0.405902 0.124866 0.722826 O\n0.121005 0.946916 0.815567 O\n0.352660 0.617801 0.222931 O\n0.765488 0.353209 0.936081 O\n0.681885 0.543384 0.847165 O\n0.758778 0.243282 0.123323 O\n0.094098 0.124866 0.222826 O\n0.266782 0.290691 0.014862 O\n0.647698 0.710652 0.149028 O\n0.655713 0.085856 0.240662 O\n0.181885 0.456616 0.652835 O\n0.265488 0.646791 0.563919 O\n0.147340 0.617801 0.722931 O\n0.977596 0.797293 0.972093 O\n0.923667 0.533928 0.713206 O\n0.160953 0.810687 0.694572 O\n0.203634 0.912880 0.442144 O\n0.939013 0.028822 0.908645 O\n0.983246 0.606014 0.446172 O\n0.516754 0.606014 0.946172 O\n0.522404 0.797293 0.472093 O\n0.706228 0.510362 0.524806 O\n0.734512 0.353209 0.436081 O\n0.509754 0.950693 0.089917 O\n0.076333 0.466072 0.286794 O\n0.996088 0.382353 0.114384 O\n0.741222 0.243282 0.623323 O\n0.318115 0.456616 0.152835 O\n0.206228 0.489638 0.975194 O\n0.147698 0.289348 0.350972 O\n0.009754 0.049307 0.410083 O\n0.296366 0.912880 0.942144 O\n0.503912 0.382353 0.614384 O\n0.990246 0.950693 0.589917 O\n0.878995 0.053084 0.184433 O\n0.852660 0.382199 0.277069 O\n0.796366 0.087120 0.557856 O\n0.483246 0.393986 0.053828 O\n0.344287 0.914144 0.759338 O\n0.241222 0.756718 0.876677 O\n0.439013 0.971178 0.591355 O\n0.576333 0.533928 0.213206 O\n0.733218 0.709309 0.985138 O\n0.513822 0.224518 0.018233 O\n0.352302 0.289348 0.850972 O\n0.793772 0.510362 0.024806 O\n0.844287 0.085856 0.740662 O\n0.496088 0.617647 0.385616 O\n0.022404 0.202707 0.027907 O\n0.560987 0.028822 0.408645 O\n0.274604 0.090695 0.589949 O\n0.477596 0.202707 0.527907 O\n0.233218 0.290691 0.514862 O\n0.258778 0.756718 0.376677 O\n0.660953 0.189313 0.805428 O\n0.339047 0.810687 0.194572 O\n0.013822 0.775482 0.481767 O\n0.155713 0.914144 0.259338 O\n0.774604 0.909305 0.910051 O\n0.852302 0.710652 0.649028 O\n0.060987 0.971178 0.091355 O\n0.766782 0.709309 0.485138 O\n0.293772 0.489638 0.475194 O\n0.839047 0.189313 0.305428 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Mn",
"Sn",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-Mn-O-Sn",
"density": 2.2327481895685652,
"density_atomic": 0.05482620764998812,
"volume": 3501.9748443250496,
"volume_molar": 10.98405492213778,
"formula_full": "Mn16 Sn8 C80 Br8 O80",
"formula_reduced": "Mn2SnC10BrO10",
"formula_anonymous": "ABC2D10E10",
"energy": -1477.3976225600002,
"energy_per_atom": -7.694779284166668,
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"formation_energy": null,
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"energy_uncorrected": -1391.47762256,
"band_gap": 2.9556,
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"updated_at": "2021-11-28T01:34:57.299000Z",
"spacegroup": 14
},
{
"id": "mp-1202482",
"created_at": "2022-09-04T14:48:16.529339Z",
"structure_string": "Cd12 H72 S16 N8 O84\n1.0\n0.000000 10.249130 0.000000\n-0.109561 0.000000 10.144997\n19.389085 0.000000 -4.361386\nCd H S N O\n12 72 16 8 84\ndirect\n0.134844 0.946845 0.342712 Cd\n0.634844 0.553155 0.657288 Cd\n0.865156 0.053155 0.657288 Cd\n0.365156 0.446845 0.342712 Cd\n0.847225 0.673062 0.324403 Cd\n0.347225 0.826938 0.675597 Cd\n0.152775 0.326938 0.675597 Cd\n0.652775 0.173062 0.324403 Cd\n0.782711 0.944902 0.059135 Cd\n0.282711 0.555098 0.940865 Cd\n0.217289 0.055098 0.940865 Cd\n0.717289 0.444902 0.059135 Cd\n0.491173 0.795720 0.202312 H\n0.991173 0.704280 0.797688 H\n0.508827 0.204280 0.797688 H\n0.008827 0.295720 0.202312 H\n0.411124 0.718600 0.257026 H\n0.911124 0.781400 0.742974 H\n0.588876 0.281400 0.742974 H\n0.088876 0.218600 0.257026 H\n0.575686 0.724176 0.258152 H\n0.075686 0.775824 0.741848 H\n0.424314 0.275824 0.741848 H\n0.924314 0.224176 0.258152 H\n0.484493 0.865746 0.288741 H\n0.984493 0.634254 0.711259 H\n0.515507 0.134254 0.711259 H\n0.015507 0.365746 0.288741 H\n0.353790 0.313260 0.073760 H\n0.853790 0.186740 0.926240 H\n0.646210 0.686740 0.926240 H\n0.146210 0.813260 0.073760 H\n0.297484 0.272491 0.147476 H\n0.797484 0.227509 0.852524 H\n0.702516 0.727509 0.852524 H\n0.202516 0.772491 0.147476 H\n0.426258 0.374403 0.152406 H\n0.926258 0.125597 0.847594 H\n0.573742 0.625597 0.847594 H\n0.073742 0.874403 0.152406 H\n0.281321 0.433729 0.135649 H\n0.781321 0.066271 0.864351 H\n0.718679 0.566271 0.864351 H\n0.218679 0.933729 0.135649 H\n0.239358 0.943825 0.474773 H\n0.739358 0.556175 0.525227 H\n0.760642 0.056175 0.525227 H\n0.260642 0.443825 0.474773 H\n0.305893 0.066299 0.452557 H\n0.805893 0.433701 0.547443 H\n0.694107 0.933701 0.547443 H\n0.194107 0.566299 0.452557 H\n0.912883 0.919691 0.421248 H\n0.412883 0.580309 0.578752 H\n0.087117 0.080309 0.578752 H\n0.587117 0.419691 0.421248 H\n0.005642 0.799209 0.437496 H\n0.505642 0.700791 0.562504 H\n0.994358 0.200791 0.562504 H\n0.494358 0.299209 0.437496 H\n0.877401 0.437070 0.389064 H\n0.377401 0.062930 0.610936 H\n0.122599 0.562930 0.610936 H\n0.622599 0.937070 0.389064 H\n0.978192 0.551284 0.421848 H\n0.478192 0.948716 0.578152 H\n0.021808 0.448716 0.578152 H\n0.521808 0.051284 0.421848 H\n0.574471 0.058139 0.153483 H\n0.074471 0.441861 0.846517 H\n0.425529 0.941861 0.846517 H\n0.925529 0.558139 0.153483 H\n0.640488 0.181439 0.131591 H\n0.140488 0.318561 0.868409 H\n0.359512 0.818561 0.868409 H\n0.859512 0.681439 0.131591 H\n0.606547 0.951038 0.944463 H\n0.106547 0.548962 0.055537 H\n0.393453 0.048962 0.055537 H\n0.893453 0.451038 0.944463 H\n0.644981 0.100903 0.977473 H\n0.144981 0.399097 0.022527 H\n0.355019 0.899097 0.022527 H\n0.855019 0.600903 0.977473 H\n0.340213 0.111836 0.253273 S\n0.840213 0.388164 0.746727 S\n0.659787 0.888164 0.746727 S\n0.159787 0.611836 0.253273 S\n0.855435 0.931884 0.232156 S\n0.355435 0.568116 0.767844 S\n0.144565 0.068116 0.767844 S\n0.644565 0.431884 0.232156 S\n0.587560 0.688861 0.438572 S\n0.087560 0.811139 0.561428 S\n0.412440 0.311139 0.561428 S\n0.912440 0.188861 0.438572 S\n0.525556 0.720839 0.059835 S\n0.025556 0.779161 0.940165 S\n0.474444 0.279161 0.940165 S\n0.974444 0.220839 0.059835 S\n0.491478 0.776011 0.252115 N\n0.991478 0.723989 0.747885 N\n0.508522 0.223989 0.747885 N\n0.008522 0.276011 0.252115 N\n0.339342 0.347889 0.126606 N\n0.839341 0.152111 0.873394 N\n0.660659 0.652111 0.873394 N\n0.160659 0.847889 0.126606 N\n0.486059 0.111230 0.244689 O\n0.986059 0.388770 0.755311 O\n0.513941 0.888770 0.755311 O\n0.013941 0.611230 0.244689 O\n0.298414 0.226524 0.310899 O\n0.798414 0.273476 0.689101 O\n0.701586 0.773476 0.689101 O\n0.201586 0.726524 0.310899 O\n0.277110 0.122063 0.187518 O\n0.777110 0.377937 0.812482 O\n0.722890 0.877937 0.812482 O\n0.222890 0.622063 0.187518 O\n0.300017 0.982872 0.271578 O\n0.800017 0.517128 0.728422 O\n0.699983 0.017128 0.728422 O\n0.199984 0.482872 0.271578 O\n0.998031 0.944299 0.247919 O\n0.498031 0.555701 0.752081 O\n0.001969 0.055701 0.752081 O\n0.501969 0.444299 0.247919 O\n0.797485 0.070303 0.241936 O\n0.297485 0.429697 0.758064 O\n0.202515 0.929697 0.758064 O\n0.702515 0.570303 0.241936 O\n0.841220 0.859906 0.157481 O\n0.341220 0.640094 0.842519 O\n0.158780 0.140094 0.842519 O\n0.658780 0.359906 0.157481 O\n0.786563 0.857020 0.277340 O\n0.286563 0.642980 0.722660 O\n0.213437 0.142980 0.722660 O\n0.713437 0.357020 0.277340 O\n0.670964 0.761435 0.396666 O\n0.170964 0.738565 0.603334 O\n0.329036 0.238565 0.603334 O\n0.829036 0.261435 0.396666 O\n0.563737 0.783383 0.507463 O\n0.063737 0.716617 0.492537 O\n0.436263 0.216617 0.492537 O\n0.936263 0.283383 0.507463 O\n0.659029 0.566319 0.449742 O\n0.159029 0.933681 0.550258 O\n0.340971 0.433681 0.550258 O\n0.840971 0.066319 0.449742 O\n0.462374 0.647584 0.402590 O\n0.962374 0.852416 0.597410 O\n0.537626 0.352416 0.597410 O\n0.037626 0.147584 0.402590 O\n0.649576 0.753495 0.026255 O\n0.149576 0.746505 0.973745 O\n0.350424 0.246505 0.973745 O\n0.850424 0.253495 0.026255 O\n0.417123 0.718744 0.008521 O\n0.917123 0.781256 0.991479 O\n0.582877 0.281256 0.991479 O\n0.082877 0.218744 0.008521 O\n0.539616 0.585913 0.076991 O\n0.039616 0.914087 0.923009 O\n0.460384 0.414087 0.923009 O\n0.960384 0.085913 0.076991 O\n0.495963 0.826591 0.122615 O\n0.995963 0.673409 0.877385 O\n0.504037 0.173409 0.877385 O\n0.004037 0.326591 0.122615 O\n0.278541 0.972025 0.434455 O\n0.778541 0.527975 0.565545 O\n0.721459 0.027975 0.565545 O\n0.221459 0.472025 0.434455 O\n0.969214 0.839733 0.399443 O\n0.469214 0.660267 0.600557 O\n0.030786 0.160267 0.600557 O\n0.530786 0.339733 0.399443 O\n0.931363 0.511321 0.379012 O\n0.431363 0.988679 0.620988 O\n0.068637 0.488679 0.620988 O\n0.568637 0.011321 0.379012 O\n0.615271 0.085177 0.113838 O\n0.115271 0.414823 0.886162 O\n0.384729 0.914823 0.886162 O\n0.884729 0.585177 0.113838 O\n0.680218 0.007485 0.964778 O\n0.180218 0.492515 0.035222 O\n0.319782 0.992515 0.035222 O\n0.819782 0.507485 0.964778 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cd",
"H",
"S",
"N",
"O"
],
"chemical_system": "Cd-H-N-O-S",
"density": 2.7994898867043827,
"density_atomic": 0.09546875973805191,
"volume": 2011.1290910954685,
"volume_molar": 6.3079700380769665,
"formula_full": "Cd12 H72 S16 N8 O84",
"formula_reduced": "Cd3H18S4N2O21",
"formula_anonymous": "A2B3C4D18E21",
"energy": -1076.64586384,
"energy_per_atom": -5.607530540833333,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1016.04986384,
"band_gap": 3.6861,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:04.386000Z",
"spacegroup": 14
},
{
"id": "mp-1198095",
"created_at": "2022-09-04T14:39:32.086216Z",
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},
{
"id": "mp-1224824",
"created_at": "2022-09-04T14:39:33.242123Z",
"structure_string": "Mn20 Cu4 Te48 O120\n1.0\n8.941920 -0.083347 -0.000012\n-0.083353 8.943765 13.070142\n0.166657 -17.882760 13.066898\nMn Cu Te O\n20 4 48 120\ndirect\n0.249780 0.749474 0.749705 Mn\n0.250182 0.416093 0.083077 Mn\n0.250039 0.082826 0.416381 Mn\n0.749895 0.916557 0.583276 Mn\n0.750009 0.582137 0.916116 Mn\n0.750070 0.249850 0.249928 Mn\n0.750084 0.583578 0.416791 Mn\n0.750014 0.251104 0.750557 Mn\n0.749965 0.916820 0.083428 Mn\n0.249896 0.417281 0.583629 Mn\n0.249976 0.083825 0.917036 Mn\n0.250071 0.750558 0.250262 Mn\n0.750028 0.083326 0.166678 Mn\n0.750071 0.750030 0.500014 Mn\n0.750056 0.749690 0.999888 Mn\n0.750036 0.416694 0.333284 Mn\n0.749947 0.083622 0.666844 Mn\n0.249983 0.583308 0.166413 Mn\n0.250141 0.250019 0.500215 Mn\n0.249712 0.916608 0.833416 Mn\n0.249660 0.249851 0.000091 Cu\n0.250087 0.916674 0.333374 Cu\n0.250488 0.583468 0.666579 Cu\n0.749984 0.416673 0.833305 Cu\n0.570676 0.423300 0.695174 Te\n0.566200 0.089052 0.027563 Te\n0.566247 0.755713 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"formula_full": "Mn20 Cu4 Te48 O120",
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}
]
}