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{
"id": "mp-651406",
"created_at": "2022-09-04T14:46:53.609035Z",
"structure_string": "Mn8 In8 Fe8 C72 O72\n1.0\n12.461670 0.015440 -5.013496\n-2.021167 12.299280 -5.032689\n0.006315 -0.020589 17.920974\nMn In Fe C O\n8 8 8 72 72\ndirect\n0.839077 0.184521 0.062983 Mn\n0.879024 0.338876 0.562096 Mn\n0.122895 0.662641 0.437719 Mn\n0.224462 0.378409 0.062000 Mn\n0.316250 0.275072 0.436748 Mn\n0.161158 0.815367 0.937046 Mn\n0.773664 0.620676 0.936481 Mn\n0.682609 0.725669 0.562246 Mn\n0.265639 0.082927 0.438329 In\n0.738699 0.917928 0.564035 In\n0.824778 0.147296 0.562628 In\n0.353308 0.762394 0.937026 In\n0.646501 0.237336 0.062020 In\n0.416827 0.325719 0.062695 In\n0.583064 0.672710 0.938038 In\n0.174596 0.854685 0.437585 In\n0.398509 0.647438 0.797613 Fe\n0.149791 0.897860 0.296823 Fe\n0.289704 0.039248 0.578810 Fe\n0.462637 0.211278 0.921378 Fe\n0.601199 0.351568 0.202412 Fe\n0.711180 0.961623 0.422373 Fe\n0.538122 0.788842 0.077593 Fe\n0.852528 0.102802 0.703734 Fe\n0.895276 0.322687 0.151038 C\n0.716789 0.134122 0.680187 C\n0.787982 0.570474 0.023159 C\n0.526157 0.343351 0.945743 C\n0.744976 0.670889 0.848490 C\n0.078971 0.764770 0.220093 C\n0.692673 0.486737 0.850950 C\n0.265818 0.639841 0.719898 C\n0.177465 0.245487 0.349818 C\n0.734514 0.358345 0.278667 C\n0.929033 0.265321 0.475608 C\n0.288283 0.982103 0.654098 C\n0.650413 0.593660 0.560284 C\n0.632289 0.804782 0.647443 C\n0.421743 0.102120 0.943629 C\n0.262493 0.326051 0.523008 C\n0.091830 0.532878 0.439821 C\n0.013595 0.344590 0.647336 C\n0.601932 0.023972 0.445350 C\n0.070386 0.734563 0.522835 C\n0.157958 0.865497 0.852674 C\n0.285774 0.866499 0.321803 C\n0.546724 0.712582 0.475358 C\n0.102878 0.677878 0.847673 C\n0.545775 0.216200 0.179162 C\n0.262888 0.697070 0.523679 C\n0.578566 0.897774 0.054886 C\n0.739017 0.303919 0.476916 C\n0.368576 0.536082 0.822516 C\n0.212194 0.430967 0.977184 C\n0.921922 0.236462 0.779437 C\n0.819783 0.756008 0.651173 C\n0.520629 0.134753 0.846376 C\n0.453013 0.783087 0.820761 C\n0.714879 0.019102 0.347838 C\n0.253518 0.328640 0.150036 C\n0.987901 0.657328 0.353021 C\n0.825192 0.761652 0.020575 C\n0.174604 0.237759 0.977200 C\n0.805811 0.241046 0.978571 C\n0.964193 0.047273 0.679432 C\n0.969764 0.151635 0.062289 C\n0.143163 0.955757 0.220838 C\n0.910378 0.469008 0.560458 C\n0.031380 0.849096 0.939499 C\n0.766899 0.047808 0.977018 C\n0.172444 0.604301 0.348847 C\n0.633905 0.463669 0.179243 C\n0.842235 0.134920 0.147640 C\n0.330227 0.214432 0.847616 C\n0.860433 0.046766 0.781114 C\n0.398586 0.975412 0.556034 C\n0.738995 0.673058 0.477738 C\n0.842761 0.921379 0.446583 C\n0.475495 0.657568 0.055843 C\n0.157110 0.077622 0.556061 C\n0.347919 0.406470 0.437306 C\n0.092546 0.409765 0.059752 C\n0.544473 0.421265 0.279296 C\n0.828477 0.396336 0.650068 C\n0.364221 0.193847 0.350552 C\n0.481757 0.866792 0.153113 C\n0.904821 0.588508 0.937546 C\n0.037653 0.953837 0.319902 C\n0.305025 0.511636 0.148701 C\n0.670631 0.786486 0.151378 C\n0.452989 0.289111 0.522575 C\n0.233981 0.951625 0.023231 C\n0.195790 0.760115 0.022211 C\n0.635088 0.828720 0.348294 C\n0.454905 0.577661 0.720646 C\n0.365549 0.172597 0.651521 C\n0.948755 0.870635 0.942432 O\n0.611826 0.972497 0.047382 O\n0.566904 0.427395 0.956209 O\n0.933170 0.408696 0.206766 O\n0.372530 0.843487 0.332924 O\n0.859425 0.849873 0.073801 O\n0.179813 0.632797 0.667083 O\n0.725892 0.960687 0.925095 O\n0.512200 0.130475 0.170135 O\n0.007006 0.427517 0.057363 O\n0.393560 0.144215 0.296311 O\n0.435838 0.574480 0.047802 O\n0.903081 0.652239 0.300347 O\n0.539307 0.301788 0.576084 O\n0.527424 0.063911 0.454910 O\n0.272611 0.301429 0.207559 O\n0.353732 0.595107 0.203180 O\n0.033408 0.678415 0.167812 O\n0.962107 0.223862 0.422151 O\n0.243397 0.216562 0.800853 O\n0.091484 0.228965 0.294456 O\n0.926411 0.890158 0.456502 O\n0.486003 0.869081 0.829869 O\n0.142688 0.148784 0.924893 O\n0.928092 0.552081 0.558073 O\n0.274402 0.038742 0.075448 O\n0.651335 0.281044 0.422432 O\n0.064608 0.592577 0.790977 O\n0.487554 0.533293 0.666966 O\n0.460439 0.701305 0.422268 O\n0.800792 0.536414 0.076034 O\n0.154982 0.895343 0.799139 O\n0.349813 0.717813 0.578943 O\n0.630727 0.507899 0.557539 O\n0.097579 0.350520 0.701298 O\n0.472885 0.934511 0.547131 O\n0.960381 0.986820 0.328506 O\n0.586698 0.741651 0.301718 O\n0.772968 0.637383 0.423825 O\n0.643184 0.403649 0.796301 O\n0.821311 0.366209 0.330732 O\n0.367719 0.491694 0.439123 O\n0.201060 0.565619 0.292038 O\n0.072946 0.450418 0.442715 O\n0.287367 0.944221 0.702496 O\n0.229784 0.358803 0.577955 O\n0.966254 0.323434 0.831069 O\n0.717098 0.056113 0.299231 O\n0.052560 0.130299 0.059643 O\n0.845741 0.105200 0.201346 O\n0.798019 0.433974 0.705903 O\n0.989882 0.569702 0.939306 O\n0.390296 0.027284 0.952024 O\n0.199732 0.465791 0.924797 O\n0.602873 0.852658 0.702053 O\n0.729557 0.701273 0.793042 O\n0.073132 0.107735 0.547164 O\n0.784061 0.276042 0.925135 O\n0.414408 0.259474 0.698011 O\n0.033774 0.774602 0.574142 O\n0.630495 0.157905 0.670116 O\n0.904872 0.772716 0.707669 O\n0.756702 0.784685 0.199418 O\n0.868345 0.012725 0.833667 O\n0.218157 0.728438 0.077645 O\n0.558672 0.086248 0.797664 O\n0.346688 0.459460 0.832818 O\n0.659277 0.540463 0.170674 O\n0.509681 0.465409 0.331566 O\n0.135171 0.992890 0.170060 O\n0.040828 0.013850 0.669827 O\n0.445356 0.917743 0.202250 O\n",
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"formula_full": "Mn8 In8 Fe8 C72 O72",
"formula_reduced": "MnInFe(CO)9",
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"energy": -1299.22660883,
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"updated_at": "2021-11-28T01:37:40.135000Z",
"spacegroup": 2
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{
"id": "mp-1227150",
"created_at": "2022-09-04T14:46:59.738004Z",
"structure_string": "Ca4 As12 F60\n1.0\n10.302916 0.000000 0.000000\n0.000000 10.659221 0.000000\n0.000000 0.000000 11.205096\nCa As F\n4 12 60\ndirect\n0.999800 0.128297 0.871281 Ca\n0.000200 0.628297 0.628719 Ca\n0.499800 0.371703 0.128719 Ca\n0.500200 0.871703 0.371281 Ca\n0.755630 0.067003 0.156629 As\n0.244370 0.567003 0.343371 As\n0.255630 0.432997 0.843371 As\n0.744370 0.932997 0.656629 As\n0.744265 0.433035 0.843519 As\n0.255735 0.933035 0.656481 As\n0.244265 0.066965 0.156481 As\n0.755735 0.566965 0.343519 As\n0.984855 0.753107 0.989529 As\n0.015145 0.253107 0.510471 As\n0.484855 0.746893 0.010471 As\n0.515145 0.246893 0.489529 As\n0.648256 0.002815 0.268344 F\n0.351744 0.502815 0.231656 F\n0.148256 0.497185 0.731656 F\n0.851744 0.997185 0.768344 F\n0.851510 0.497413 0.732086 F\n0.148490 0.997413 0.767914 F\n0.351510 0.002587 0.267914 F\n0.648490 0.502587 0.232086 F\n0.853819 0.934175 0.167889 F\n0.146181 0.434175 0.332111 F\n0.353819 0.565825 0.832111 F\n0.646181 0.065825 0.667889 F\n0.646794 0.565972 0.832921 F\n0.353206 0.065972 0.667079 F\n0.146794 0.934028 0.167079 F\n0.853206 0.434028 0.332921 F\n0.651470 0.203207 0.148437 F\n0.348530 0.703207 0.351563 F\n0.151470 0.296793 0.851563 F\n0.848530 0.796793 0.648437 F\n0.848082 0.296885 0.851457 F\n0.151918 0.796885 0.648543 F\n0.348082 0.203115 0.148543 F\n0.651918 0.703115 0.351457 F\n0.007672 0.915368 0.952004 F\n0.992328 0.415368 0.547996 F\n0.507672 0.584632 0.047996 F\n0.492328 0.084632 0.452004 F\n0.007464 0.702212 0.837741 F\n0.992536 0.202212 0.662259 F\n0.507464 0.797788 0.162259 F\n0.492536 0.297788 0.337741 F\n0.844760 0.143720 0.266202 F\n0.155240 0.643720 0.233798 F\n0.344760 0.356280 0.733798 F\n0.655240 0.856280 0.766202 F\n0.655452 0.356257 0.733177 F\n0.344548 0.856257 0.766823 F\n0.155452 0.143743 0.266823 F\n0.844548 0.643743 0.233177 F\n0.660414 0.999026 0.044692 F\n0.339586 0.499026 0.455308 F\n0.160414 0.500974 0.955308 F\n0.839586 0.000974 0.544692 F\n0.840232 0.499704 0.955880 F\n0.159768 0.999704 0.544120 F\n0.340232 0.000296 0.044120 F\n0.659768 0.500296 0.455880 F\n0.858124 0.133703 0.042846 F\n0.141876 0.633703 0.457154 F\n0.358124 0.366297 0.957154 F\n0.641876 0.866297 0.542846 F\n0.641885 0.365920 0.956815 F\n0.358115 0.865920 0.543185 F\n0.141885 0.134080 0.043185 F\n0.858115 0.634080 0.456815 F\n0.816303 0.760246 0.977802 F\n0.183697 0.260245 0.522198 F\n0.316303 0.739754 0.022198 F\n0.683697 0.239754 0.477802 F\n",
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"formula_full": "Ca4 As12 F60",
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{
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"formula_full": "Li2 Fe4 P6 O22",
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{
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"structure_string": "Sr1 Cd1 Au2\n1.0\n-5.792116 6.381748 9.014437\n5.792116 -6.381748 9.014437\n5.792116 6.381748 -9.014437\nSr Cd Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Cd\n0.000000 0.248151 0.248151 Au\n0.000000 0.751849 0.751849 Au\n",
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"formula_full": "Sr1 Cd1 Au2",
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{
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"structure_string": "Mg14 Ti1 Ni1 O16\n1.0\n8.505859 0.000000 0.000000\n0.000000 8.639520 0.000000\n0.000000 0.000000 4.234557\nMg Ti Ni O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.240612 0.500000 Mg\n0.000000 0.759388 0.500000 Mg\n0.500000 0.247969 0.500000 Mg\n0.500000 0.752031 0.500000 Mg\n0.246745 0.000000 0.500000 Mg\n0.252502 0.500000 0.500000 Mg\n0.753255 0.000000 0.500000 Mg\n0.747498 0.500000 0.500000 Mg\n0.249628 0.243290 0.000000 Mg\n0.249628 0.756710 0.000000 Mg\n0.750372 0.243290 0.000000 Mg\n0.750372 0.756710 0.000000 Mg\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ni\n0.259959 0.000000 0.000000 O\n0.249090 0.500000 0.000000 O\n0.740041 0.000000 0.000000 O\n0.750910 0.500000 0.000000 O\n0.248521 0.250813 0.500000 O\n0.248521 0.749187 0.500000 O\n0.751479 0.250813 0.500000 O\n0.751479 0.749187 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.271314 0.000000 O\n0.000000 0.728686 0.000000 O\n0.500000 0.253226 0.000000 O\n0.500000 0.746774 0.000000 O\n",
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{
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"structure_string": "Na1 Li1 Hf1 W1 O6\n1.0\n-0.000000 -3.996928 -3.996928\n3.996928 -0.000000 -3.996928\n3.996928 -3.996928 0.000000\nNa Li Hf W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 W\n0.742812 0.257188 0.257188 O\n0.257188 0.742812 0.742812 O\n0.742812 0.257188 0.742812 O\n0.257188 0.742812 0.257188 O\n0.742812 0.742812 0.257188 O\n0.257188 0.257188 0.742812 O\n",
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