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{
"id": "mp-764875",
"created_at": "2022-09-04T14:46:22.932006Z",
"structure_string": "Fe36 P24 O96\n1.0\n10.082270 0.000000 0.000000\n0.000000 8.915780 0.000000\n0.000000 3.309130 20.794774\nFe P O\n36 24 96\ndirect\n0.906817 0.935110 0.940276 Fe\n0.395579 0.903006 0.892198 Fe\n0.214549 0.960110 0.542367 Fe\n0.614766 0.891081 0.583347 Fe\n0.582213 0.793843 0.782688 Fe\n0.113561 0.957663 0.243932 Fe\n0.704007 0.896883 0.296121 Fe\n0.082213 0.706157 0.717312 Fe\n0.114766 0.608919 0.916653 Fe\n0.714549 0.539890 0.957633 Fe\n0.279497 0.764168 0.359386 Fe\n0.878093 0.723405 0.425106 Fe\n0.895579 0.596994 0.607802 Fe\n0.378093 0.776595 0.074894 Fe\n0.779497 0.735832 0.140614 Fe\n0.406817 0.564890 0.559724 Fe\n0.386439 0.457663 0.743932 Fe\n0.795993 0.396883 0.796121 Fe\n0.204007 0.603117 0.203879 Fe\n0.613561 0.542337 0.256068 Fe\n0.593183 0.435110 0.440276 Fe\n0.220503 0.264168 0.859386 Fe\n0.621907 0.223405 0.925106 Fe\n0.104421 0.403006 0.392198 Fe\n0.121907 0.276595 0.574894 Fe\n0.720503 0.235832 0.640614 Fe\n0.285451 0.460110 0.042367 Fe\n0.885234 0.391081 0.083347 Fe\n0.917787 0.293843 0.282688 Fe\n0.295993 0.103117 0.703879 Fe\n0.886439 0.042337 0.756068 Fe\n0.417787 0.206157 0.217312 Fe\n0.385234 0.108919 0.416653 Fe\n0.785451 0.039890 0.457633 Fe\n0.604421 0.096994 0.107802 Fe\n0.093183 0.064890 0.059724 Fe\n0.130073 0.949982 0.828189 P\n0.644987 0.870567 0.999033 P\n0.924498 0.966896 0.605921 P\n0.357210 0.807783 0.669474 P\n0.857210 0.692217 0.830526 P\n0.555341 0.801236 0.439274 P\n0.431519 0.848993 0.217808 P\n0.424498 0.533104 0.894079 P\n0.144987 0.629433 0.500967 P\n0.630073 0.550018 0.671811 P\n0.931519 0.651007 0.282192 P\n0.055341 0.698764 0.060726 P\n0.944659 0.301236 0.939274 P\n0.068481 0.348993 0.717808 P\n0.369927 0.449982 0.328189 P\n0.855013 0.370567 0.499033 P\n0.575502 0.466896 0.105921 P\n0.568481 0.151007 0.782192 P\n0.444659 0.198764 0.560726 P\n0.142790 0.307783 0.169474 P\n0.642790 0.192217 0.330526 P\n0.075502 0.033104 0.394079 P\n0.355013 0.129433 0.000967 P\n0.869927 0.050018 0.171811 P\n0.533525 0.998041 0.825101 O\n0.497529 0.843722 0.982983 O\n0.074180 0.900339 0.765999 O\n0.243386 0.920681 0.646732 O\n0.443101 0.887831 0.715262 O\n0.200071 0.819597 0.874779 O\n0.815248 0.945640 0.556501 O\n0.788702 0.840059 0.794613 O\n0.739423 0.745227 0.983891 O\n0.957381 0.941129 0.429411 O\n0.608966 0.912122 0.483443 O\n0.135096 0.941042 0.344037 O\n0.937047 0.727277 0.889149 O\n0.969148 0.806607 0.638156 O\n0.429735 0.877987 0.403093 O\n0.985054 0.974498 0.139781 O\n0.469148 0.693393 0.861844 O\n0.437047 0.772723 0.610851 O\n0.294178 0.984224 0.042803 O\n0.759444 0.928831 0.191745 O\n0.319792 0.880003 0.264421 O\n0.239423 0.754773 0.516109 O\n0.668433 0.779556 0.391731 O\n0.288702 0.659941 0.705387 O\n0.315248 0.554360 0.943499 O\n0.700071 0.680403 0.625221 O\n0.943101 0.612169 0.784738 O\n0.653106 0.883402 0.072502 O\n0.743386 0.579319 0.853268 O\n0.882310 0.766178 0.325138 O\n0.574180 0.599661 0.734001 O\n0.553793 0.774288 0.256279 O\n0.020680 0.854553 0.021287 O\n0.997529 0.656278 0.517017 O\n0.520680 0.645447 0.478713 O\n0.053793 0.725712 0.243721 O\n0.382310 0.733822 0.174862 O\n0.542619 0.441129 0.929411 O\n0.891034 0.412122 0.983443 O\n0.153106 0.616598 0.427498 O\n0.364904 0.441042 0.844037 O\n0.168433 0.720444 0.108269 O\n0.033525 0.501959 0.674899 O\n0.070265 0.377987 0.903093 O\n0.514946 0.474498 0.639781 O\n0.819792 0.619997 0.235579 O\n0.205822 0.484224 0.542803 O\n0.740556 0.428831 0.691745 O\n0.259444 0.571169 0.308255 O\n0.794178 0.515776 0.457197 O\n0.180208 0.380003 0.764421 O\n0.485054 0.525502 0.360219 O\n0.929735 0.622013 0.096907 O\n0.966475 0.498041 0.325101 O\n0.831567 0.279556 0.891731 O\n0.635096 0.558958 0.155963 O\n0.846894 0.383402 0.572502 O\n0.108966 0.587878 0.016557 O\n0.457381 0.558871 0.070589 O\n0.617690 0.266178 0.825138 O\n0.946207 0.274288 0.756279 O\n0.479320 0.354553 0.521287 O\n0.002471 0.343722 0.482983 O\n0.979320 0.145447 0.978713 O\n0.446207 0.225712 0.743721 O\n0.425820 0.400339 0.265999 O\n0.117690 0.233822 0.674862 O\n0.256614 0.420681 0.146732 O\n0.346894 0.116598 0.927498 O\n0.056899 0.387831 0.215262 O\n0.299929 0.319597 0.374779 O\n0.684752 0.445640 0.056501 O\n0.711298 0.340059 0.294613 O\n0.331567 0.220444 0.608269 O\n0.760577 0.245227 0.483891 O\n0.680208 0.119997 0.735579 O\n0.240556 0.071169 0.808255 O\n0.705822 0.015776 0.957197 O\n0.562953 0.227277 0.389149 O\n0.530852 0.306607 0.138156 O\n0.014946 0.025502 0.860219 O\n0.570265 0.122013 0.596907 O\n0.030852 0.193393 0.361844 O\n0.062953 0.272723 0.110851 O\n0.864904 0.058958 0.655963 O\n0.391034 0.087878 0.516557 O\n0.042619 0.058871 0.570589 O\n0.260577 0.254773 0.016109 O\n0.211298 0.159941 0.205387 O\n0.184752 0.054360 0.443499 O\n0.799929 0.180403 0.125221 O\n0.556899 0.112169 0.284738 O\n0.756614 0.079319 0.353268 O\n0.925820 0.099661 0.234001 O\n0.502471 0.156278 0.017017 O\n0.466475 0.001959 0.174899 O\n",
"nsites": 156,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 3.8107236547787644,
"density_atomic": 0.08345507014252708,
"volume": 1869.2692934483011,
"volume_molar": 7.216027438135523,
"formula_full": "Fe36 P24 O96",
"formula_reduced": "Fe3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -1260.47948932,
"energy_per_atom": -8.079996726410258,
"energy_above_hull": null,
"is_stable": null,
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"total_magnetization": 144.0033488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.633000Z",
"spacegroup": 14
},
{
"id": "mp-605665",
"created_at": "2022-09-04T14:43:57.615254Z",
"structure_string": "H96 Ru4 C32 S16 Cl8\n1.0\n8.568968 0.000000 0.000000\n0.000000 14.328644 0.000000\n0.000000 0.000000 15.019503\nH Ru C S Cl\n96 4 32 16 8\ndirect\n0.963275 0.708763 0.100200 H\n0.333865 0.407841 0.374016 H\n0.720826 0.710442 0.652643 H\n0.582712 0.696012 0.860477 H\n0.665762 0.386613 0.193636 H\n0.115872 0.950785 0.581594 H\n0.899390 0.997763 0.309495 H\n0.508170 0.136738 0.296707 H\n0.803501 0.616048 0.247266 H\n0.633162 0.073931 0.906286 H\n0.615872 0.950785 0.918406 H\n0.600610 0.497763 0.309495 H\n0.220826 0.789558 0.347357 H\n0.680386 0.330997 0.856571 H\n0.303501 0.616048 0.252734 H\n0.819614 0.830997 0.856571 H\n0.463275 0.708763 0.399800 H\n0.991830 0.863262 0.796707 H\n0.384128 0.049215 0.081594 H\n0.536725 0.291237 0.600200 H\n0.866838 0.573931 0.906286 H\n0.779174 0.289558 0.152643 H\n0.833865 0.407841 0.125984 H\n0.082712 0.803988 0.139523 H\n0.884128 0.450785 0.918406 H\n0.633162 0.426069 0.406286 H\n0.866838 0.926069 0.406286 H\n0.220826 0.710442 0.847357 H\n0.917288 0.303988 0.360477 H\n0.166135 0.907841 0.374016 H\n0.133162 0.426069 0.093714 H\n0.389488 0.241013 0.528937 H\n0.803501 0.883952 0.747266 H\n0.917288 0.196012 0.860477 H\n0.384128 0.450785 0.581594 H\n0.100610 0.497763 0.190505 H\n0.666135 0.592159 0.625984 H\n0.720826 0.789558 0.152643 H\n0.463275 0.791237 0.899800 H\n0.417288 0.196012 0.639523 H\n0.366838 0.573931 0.593714 H\n0.991830 0.636738 0.296707 H\n0.303501 0.883952 0.752734 H\n0.319614 0.830997 0.643429 H\n0.491830 0.636738 0.203293 H\n0.899390 0.502237 0.809495 H\n0.417288 0.303988 0.139523 H\n0.279174 0.289558 0.347357 H\n0.334238 0.613387 0.806364 H\n0.008170 0.363262 0.703293 H\n0.389488 0.258987 0.028937 H\n0.333865 0.092159 0.874016 H\n0.600610 0.002237 0.809495 H\n0.399390 0.997763 0.190505 H\n0.884128 0.049215 0.418406 H\n0.779174 0.210442 0.652643 H\n0.166135 0.592159 0.874016 H\n0.491830 0.863262 0.703293 H\n0.399390 0.502237 0.690505 H\n0.665762 0.113387 0.693636 H\n0.196499 0.116048 0.252734 H\n0.610512 0.741013 0.971063 H\n0.680386 0.169003 0.356571 H\n0.819614 0.669003 0.356571 H\n0.082712 0.696012 0.639523 H\n0.666135 0.907841 0.125984 H\n0.334238 0.886613 0.306364 H\n0.889488 0.241013 0.971063 H\n0.963275 0.791237 0.600200 H\n0.036725 0.291237 0.899800 H\n0.366838 0.926069 0.093714 H\n0.110512 0.741013 0.528937 H\n0.008170 0.136738 0.203293 H\n0.165762 0.386613 0.306364 H\n0.536725 0.208763 0.100200 H\n0.834238 0.886613 0.193636 H\n0.165762 0.113387 0.806364 H\n0.196499 0.383952 0.752734 H\n0.279174 0.210442 0.847357 H\n0.615872 0.549215 0.418406 H\n0.110512 0.758987 0.028937 H\n0.508170 0.363262 0.796707 H\n0.610512 0.758987 0.471063 H\n0.696499 0.116048 0.247266 H\n0.582712 0.803988 0.360477 H\n0.834238 0.613387 0.693636 H\n0.036725 0.208763 0.399800 H\n0.180386 0.169003 0.143429 H\n0.833865 0.092159 0.625984 H\n0.115872 0.549215 0.081594 H\n0.180386 0.330997 0.643429 H\n0.889488 0.258987 0.471063 H\n0.696499 0.383952 0.747266 H\n0.100610 0.002237 0.690505 H\n0.319614 0.669003 0.143429 H\n0.133162 0.073931 0.593714 H\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.763413 0.639800 0.638209 C\n0.736587 0.360200 0.138209 C\n0.024522 0.772892 0.081629 C\n0.629854 0.381565 0.809928 C\n0.657971 0.493405 0.374847 C\n0.975478 0.227108 0.918371 C\n0.870146 0.881565 0.809928 C\n0.736587 0.139800 0.638209 C\n0.524522 0.727108 0.918371 C\n0.524522 0.772892 0.418371 C\n0.236587 0.139800 0.861791 C\n0.475478 0.272892 0.081629 C\n0.842029 0.993405 0.374847 C\n0.370146 0.618435 0.190072 C\n0.370146 0.881565 0.690072 C\n0.129854 0.118435 0.190072 C\n0.236587 0.360200 0.361791 C\n0.157971 0.006595 0.625153 C\n0.263413 0.639800 0.861791 C\n0.475478 0.227108 0.581629 C\n0.629854 0.118435 0.309928 C\n0.024522 0.727108 0.581629 C\n0.263413 0.860200 0.361791 C\n0.342029 0.506595 0.625153 C\n0.975478 0.272892 0.418371 C\n0.657971 0.006595 0.874847 C\n0.763413 0.860200 0.138209 C\n0.842029 0.506595 0.874847 C\n0.157971 0.493405 0.125153 C\n0.129854 0.381565 0.690072 C\n0.870146 0.618435 0.309928 C\n0.342029 0.993405 0.125153 C\n0.867485 0.503267 0.360426 S\n0.132515 0.003267 0.139574 S\n0.367485 0.996733 0.639574 S\n0.132515 0.496733 0.639574 S\n0.117523 0.354769 0.461410 S\n0.367485 0.503267 0.139574 S\n0.382477 0.854769 0.461410 S\n0.117523 0.145231 0.961410 S\n0.382477 0.645231 0.961410 S\n0.632515 0.496733 0.860426 S\n0.617523 0.354769 0.038590 S\n0.882477 0.645231 0.538590 S\n0.867485 0.996733 0.860426 S\n0.632515 0.003267 0.360426 S\n0.617523 0.145231 0.538590 S\n0.882477 0.854769 0.038590 S\n0.288009 0.085503 0.427064 Cl\n0.288009 0.414497 0.927064 Cl\n0.211991 0.585503 0.427064 Cl\n0.211991 0.914497 0.927064 Cl\n0.788009 0.414497 0.572936 Cl\n0.711991 0.914497 0.572936 Cl\n0.788009 0.085503 0.072936 Cl\n0.711991 0.585503 0.072936 Cl\n",
"nsites": 156,
"nelements": 5,
"elements": [
"H",
"Ru",
"C",
"S",
"Cl"
],
"chemical_system": "C-Cl-H-Ru-S",
"density": 1.5146018120257718,
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"volume": 1844.119990128384,
"volume_molar": 7.118942409540344,
"formula_full": "H96 Ru4 C32 S16 Cl8",
"formula_reduced": "H24RuC8(S2Cl)2",
"formula_anonymous": "AB2C4D8E24",
"energy": -785.4518634899999,
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"energy_uncorrected": -772.49186349,
"band_gap": 2.3671,
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"updated_at": "2021-11-28T01:36:08.107000Z",
"spacegroup": 61
},
{
"id": "mp-683972",
"created_at": "2022-09-04T14:39:45.905905Z",
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"elements": [
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"density": 3.497512814554639,
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"formula_full": "Cs30 Ag24 C48 I6 N48",
"formula_reduced": "Cs5Ag4C8IN8",
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"energy": -984.17142558,
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"updated_at": "2021-11-28T01:34:28.435000Z",
"spacegroup": 220
},
{
"id": "mp-729048",
"created_at": "2022-09-04T14:39:39.917241Z",
"structure_string": "Co4 H64 Ru4 N40 Cl4 O40\n1.0\n17.965474 0.000000 0.000000\n0.000000 6.193677 0.000000\n0.000000 1.201827 14.669861\nCo H Ru N Cl O\n4 64 4 40 4 40\ndirect\n0.502384 0.354784 0.231297 Co\n0.002384 0.645216 0.268703 Co\n0.497616 0.645216 0.768703 Co\n0.997616 0.354784 0.731297 Co\n0.708728 0.579962 0.616915 H\n0.208728 0.420038 0.883085 H\n0.291272 0.420038 0.383085 H\n0.791272 0.579962 0.116915 H\n0.552645 0.122828 0.104869 H\n0.052645 0.877172 0.395131 H\n0.447355 0.877172 0.895131 H\n0.947355 0.122828 0.604869 H\n0.564213 0.382578 0.075035 H\n0.064213 0.617422 0.424965 H\n0.435787 0.617422 0.924965 H\n0.935787 0.382578 0.575035 H\n0.480884 0.270395 0.067998 H\n0.980884 0.729605 0.432002 H\n0.519116 0.729605 0.932002 H\n0.019116 0.270395 0.567998 H\n0.370007 0.232344 0.275974 H\n0.870007 0.767656 0.224026 H\n0.629993 0.767656 0.724026 H\n0.129993 0.232344 0.775974 H\n0.375040 0.345695 0.170232 H\n0.875040 0.654305 0.329768 H\n0.624960 0.654305 0.829768 H\n0.124960 0.345695 0.670232 H\n0.400092 0.089744 0.192432 H\n0.900092 0.910256 0.307568 H\n0.599908 0.910256 0.807568 H\n0.099908 0.089744 0.692432 H\n0.642171 0.361994 0.228246 H\n0.142171 0.638006 0.271754 H\n0.357829 0.638006 0.771754 H\n0.857829 0.361994 0.728246 H\n0.607576 0.601585 0.195749 H\n0.107576 0.398415 0.304251 H\n0.392424 0.398415 0.804251 H\n0.892424 0.601585 0.695749 H\n0.614930 0.526552 0.305607 H\n0.114930 0.473448 0.194393 H\n0.385070 0.473448 0.694393 H\n0.885070 0.526552 0.805607 H\n0.510914 0.946968 0.255912 H\n0.010914 0.053032 0.244088 H\n0.489086 0.053032 0.744088 H\n0.989086 0.946968 0.755912 H\n0.524478 0.051954 0.353173 H\n0.024478 0.948046 0.146827 H\n0.475522 0.948046 0.646827 H\n0.975522 0.051954 0.853173 H\n0.592897 0.048970 0.276746 H\n0.092897 0.951030 0.223254 H\n0.407103 0.951030 0.723254 H\n0.907103 0.048970 0.776746 H\n0.424998 0.370417 0.374473 H\n0.924998 0.629583 0.125527 H\n0.575002 0.629583 0.625527 H\n0.075002 0.370417 0.874473 H\n0.514041 0.397300 0.402223 H\n0.014041 0.602700 0.097777 H\n0.485959 0.602700 0.597777 H\n0.985959 0.397300 0.902223 H\n0.466934 0.604979 0.352710 H\n0.966934 0.395021 0.147290 H\n0.533066 0.395021 0.647290 H\n0.033066 0.604979 0.852710 H\n0.726928 0.938426 0.528528 Ru\n0.226928 0.061574 0.971472 Ru\n0.273072 0.061574 0.471472 Ru\n0.773072 0.938426 0.028528 Ru\n0.763883 0.140175 0.448810 N\n0.263883 0.859825 0.051190 N\n0.236117 0.859825 0.551190 N\n0.736117 0.140175 0.948810 N\n0.682385 0.766848 0.421586 N\n0.182385 0.233152 0.078414 N\n0.317615 0.233152 0.578414 N\n0.817615 0.766848 0.921586 N\n0.624511 0.106273 0.533804 N\n0.124511 0.893727 0.966196 N\n0.375489 0.893727 0.466196 N\n0.875489 0.106273 0.033804 N\n0.769980 0.078722 0.646674 N\n0.269980 0.921278 0.853326 N\n0.230020 0.921278 0.353326 N\n0.730020 0.078722 0.146674 N\n0.826388 0.752173 0.523359 N\n0.326388 0.247827 0.976641 N\n0.173612 0.247827 0.476641 N\n0.673612 0.752173 0.023359 N\n0.528250 0.271975 0.107174 N\n0.028250 0.728025 0.392826 N\n0.471750 0.728025 0.892826 N\n0.971750 0.271975 0.607174 N\n0.401313 0.240030 0.216608 N\n0.901313 0.759970 0.283392 N\n0.598687 0.759970 0.783392 N\n0.098687 0.240030 0.716608 N\n0.602344 0.472221 0.243103 N\n0.102344 0.527779 0.256897 N\n0.397656 0.527779 0.756897 N\n0.897656 0.472221 0.743103 N\n0.536762 0.072526 0.285234 N\n0.036762 0.927474 0.214766 N\n0.463238 0.927474 0.714766 N\n0.963238 0.072526 0.785234 N\n0.474884 0.440879 0.353197 N\n0.974884 0.559121 0.146803 N\n0.525116 0.559121 0.646803 N\n0.025116 0.440879 0.853197 N\n0.464698 0.685865 0.163745 Cl\n0.964698 0.314135 0.336255 Cl\n0.535302 0.314135 0.836255 Cl\n0.035302 0.685865 0.663745 Cl\n0.724754 0.711643 0.360697 O\n0.224754 0.288357 0.139303 O\n0.275246 0.288357 0.639303 O\n0.775246 0.711643 0.860697 O\n0.614395 0.723574 0.420243 O\n0.114395 0.276426 0.079757 O\n0.385605 0.276426 0.579757 O\n0.885605 0.723574 0.920243 O\n0.605199 0.228160 0.465824 O\n0.105199 0.771840 0.034176 O\n0.394801 0.771840 0.534176 O\n0.894801 0.228160 0.965824 O\n0.583429 0.080458 0.602087 O\n0.083429 0.919542 0.897913 O\n0.416571 0.919542 0.397913 O\n0.916571 0.080458 0.102087 O\n0.737477 0.228057 0.681534 O\n0.237477 0.771943 0.818466 O\n0.262523 0.771943 0.318466 O\n0.762523 0.228057 0.181534 O\n0.830201 0.004767 0.679986 O\n0.330201 0.995233 0.820014 O\n0.169799 0.995233 0.320014 O\n0.669799 0.004767 0.179986 O\n0.827360 0.556333 0.552283 O\n0.327360 0.443667 0.947717 O\n0.172640 0.443667 0.447717 O\n0.672640 0.556333 0.052283 O\n0.884083 0.839937 0.489725 O\n0.384083 0.160063 0.010275 O\n0.115917 0.160063 0.510275 O\n0.615917 0.839937 0.989725 O\n0.787174 0.266174 0.392721 O\n0.287174 0.733826 0.107279 O\n0.212826 0.733826 0.607279 O\n0.712826 0.266174 0.892721 O\n0.681073 0.716409 0.615810 O\n0.181073 0.283591 0.884190 O\n0.318927 0.283591 0.384190 O\n0.818927 0.716409 0.115810 O\n",
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"elements": [
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],
"chemical_system": "Cl-Co-H-N-O-Ru",
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"formula_full": "Co4 H64 Ru4 N40 Cl4 O40",
"formula_reduced": "CoH16RuN10ClO10",
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"energy": -928.82883466,
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"updated_at": "2021-11-28T01:34:33.109000Z",
"spacegroup": 14
},
{
"id": "mp-1247619",
"created_at": "2022-09-04T14:40:05.675607Z",
"structure_string": "Ca32 Mn24 Al8 O92\n1.0\n10.782240 -0.007032 -0.031843\n-0.009700 15.094284 0.016490\n-0.031176 0.011651 10.678460\nCa Mn Al O\n32 24 8 92\ndirect\n0.020902 0.122781 0.496873 Ca\n0.018440 0.120924 0.996877 Ca\n0.022352 0.624480 0.495418 Ca\n0.025414 0.623606 0.996399 Ca\n0.513599 0.131083 0.502292 Ca\n0.525706 0.124875 0.979167 Ca\n0.524071 0.624127 0.499314 Ca\n0.516225 0.621931 0.994730 Ca\n0.486361 0.375373 0.998220 Ca\n0.477237 0.380510 0.510208 Ca\n0.484071 0.871975 0.990921 Ca\n0.479525 0.871291 0.512087 Ca\n0.975325 0.380705 0.003922 Ca\n0.981449 0.374692 0.501109 Ca\n0.979024 0.876382 0.008279 Ca\n0.975512 0.876564 0.503639 Ca\n0.233401 0.382761 0.252601 Ca\n0.228659 0.373513 0.736105 Ca\n0.228121 0.878146 0.245621 Ca\n0.234687 0.876595 0.751222 Ca\n0.735968 0.380310 0.246556 Ca\n0.728082 0.375940 0.747837 Ca\n0.738355 0.868022 0.244411 Ca\n0.723550 0.874750 0.744908 Ca\n0.244055 0.122744 0.260431 Ca\n0.272450 0.123180 0.734252 Ca\n0.272197 0.625092 0.251664 Ca\n0.268589 0.622224 0.757641 Ca\n0.773037 0.122060 0.256518 Ca\n0.767752 0.123474 0.755560 Ca\n0.774233 0.623728 0.255263 Ca\n0.773673 0.624741 0.754459 Ca\n-0.000104 0.001435 0.250857 Mn\n0.997629 0.999092 0.751943 Mn\n0.002432 0.499097 0.247508 Mn\n0.003284 0.498930 0.750855 Mn\n0.499222 0.501253 0.250789 Mn\n0.498623 0.499937 0.752541 Mn\n0.254682 0.007162 0.003045 Mn\n0.251232 0.499995 0.499862 Mn\n0.749143 0.998540 0.995990 Mn\n0.742463 0.000854 0.501512 Mn\n0.748856 0.501077 0.000639 Mn\n0.752066 0.499467 0.500796 Mn\n0.250601 0.749428 0.003998 Mn\n0.250761 0.751734 0.499273 Mn\n0.752793 0.247764 0.001371 Mn\n0.751896 0.249068 0.502436 Mn\n0.750041 0.748777 0.999151 Mn\n0.750604 0.749696 0.500304 Mn\n0.999039 0.248977 0.743863 Mn\n0.001813 0.749546 0.250103 Mn\n0.001612 0.750764 0.750490 Mn\n0.500629 0.248797 0.743625 Mn\n0.501105 0.749231 0.252171 Mn\n0.498612 0.749597 0.750732 Mn\n0.514664 0.981721 0.234015 Al\n0.497016 0.999501 0.744830 Al\n0.233528 0.995766 0.514452 Al\n0.250494 0.495969 0.003859 Al\n0.254949 0.245641 0.962253 Al\n0.247131 0.247017 0.489651 Al\n0.987303 0.249615 0.270167 Al\n0.520754 0.262110 0.268164 Al\n0.105134 0.263751 0.601807 O\n0.105853 0.770827 0.104260 O\n0.104661 0.773064 0.602645 O\n0.576952 0.251962 0.111560 O\n0.602630 0.270302 0.598469 O\n0.606785 0.772483 0.105158 O\n0.604934 0.766943 0.603896 O\n0.394209 0.217065 0.349131 O\n0.398586 0.233663 0.886414 O\n0.396864 0.727693 0.397693 O\n0.397036 0.732992 0.898728 O\n0.894581 0.230355 0.406139 O\n0.898392 0.231391 0.902693 O\n0.896371 0.730886 0.396579 O\n0.896312 0.727643 0.896085 O\n0.141484 0.240525 0.346858 O\n0.140158 0.228496 0.847106 O\n0.147398 0.730269 0.352584 O\n0.148745 0.732636 0.853506 O\n0.653716 0.230646 0.355511 O\n0.648051 0.230258 0.854435 O\n0.647798 0.727490 0.353605 O\n0.645031 0.729664 0.853624 O\n0.359743 0.263611 0.632062 O\n0.355755 0.772770 0.148298 O\n0.353120 0.770173 0.646865 O\n0.863535 0.269246 0.144909 O\n0.850478 0.270812 0.650480 O\n0.857118 0.768001 0.143890 O\n0.855241 0.772410 0.646601 O\n0.357115 0.484514 0.145845 O\n0.354735 0.479563 0.646452 O\n0.364424 0.004913 0.171698 O\n0.359408 0.986508 0.633479 O\n0.855334 0.481720 0.144952 O\n0.855785 0.479108 0.647329 O\n0.854297 0.980430 0.146185 O\n0.851239 0.977180 0.645664 O\n0.140105 0.013078 0.362964 O\n0.146353 0.027851 0.859713 O\n0.148179 0.518309 0.352557 O\n0.147558 0.510569 0.857380 O\n0.607391 0.033231 0.353109 O\n0.643401 0.016144 0.853749 O\n0.647268 0.519888 0.353723 O\n0.645104 0.520612 0.854761 O\n0.391872 0.021145 0.894766 O\n0.395992 0.522018 0.397496 O\n0.392403 0.509194 0.897100 O\n0.886298 0.022996 0.392711 O\n0.895144 0.019708 0.897157 O\n0.898176 0.517148 0.395928 O\n0.896248 0.517943 0.897965 O\n0.106127 0.485206 0.104662 O\n0.105369 0.478444 0.603502 O\n0.108659 0.984706 0.107992 O\n0.100938 0.981825 0.613558 O\n0.605668 0.478030 0.106297 O\n0.605780 0.482286 0.604618 O\n0.605998 0.981615 0.097927 O\n0.604175 0.981224 0.603706 O\n0.012583 0.372664 0.272977 O\n0.011121 0.373371 0.788309 O\n0.006400 0.875148 0.287436 O\n0.013032 0.875981 0.794398 O\n0.501568 0.377629 0.288126 O\n0.510054 0.374517 0.783844 O\n0.509830 0.872384 0.293238 O\n0.504062 0.875084 0.778862 O\n0.496580 0.124784 0.717930 O\n0.491344 0.625802 0.209251 O\n0.486339 0.624450 0.715016 O\n0.998497 0.129664 0.215867 O\n0.983628 0.124074 0.709230 O\n0.992165 0.625123 0.211947 O\n0.993702 0.625004 0.712027 O\n0.240041 0.146556 0.050523 O\n0.253341 0.120666 0.511127 O\n0.245512 0.626019 0.032926 O\n0.238765 0.625286 0.540896 O\n0.741148 0.123924 0.040061 O\n0.735164 0.124823 0.542207 O\n0.736769 0.624740 0.040244 O\n0.744623 0.625014 0.539789 O\n0.260677 0.373183 0.466325 O\n0.251313 0.357257 0.010198 O\n0.263822 0.879107 0.460884 O\n0.264509 0.882267 0.970950 O\n0.761458 0.374764 0.460700 O\n0.750855 0.373997 0.966739 O\n0.754804 0.876374 0.458474 O\n0.761404 0.873919 0.959099 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 4.097885543787144,
"density_atomic": 0.0897633193875844,
"volume": 1737.9036455460794,
"volume_molar": 6.708910500510024,
"formula_full": "Ca32 Mn24 Al8 O92",
"formula_reduced": "Ca8Mn6Al2O23",
"formula_anonymous": "A2B6C8D23",
"energy": -1186.94329162,
"energy_per_atom": -7.608610843717949,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1083.70729162,
"band_gap": 0.2418,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.0000194,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.098000Z",
"spacegroup": 1
},
{
"id": "mp-1268193",
"created_at": "2022-09-04T14:39:58.480001Z",
"structure_string": "Ca32 Mn28 Cr4 O92\n1.0\n10.875728 -0.007852 -0.035187\n-0.010819 15.253001 -0.005013\n-0.034436 -0.003570 10.736434\nCa Mn Cr O\n32 28 4 92\ndirect\n0.018754 0.116298 0.505432 Ca\n0.015745 0.118392 0.992453 Ca\n0.021321 0.626683 0.496124 Ca\n0.020934 0.627022 0.995549 Ca\n0.525819 0.129088 0.505624 Ca\n0.534079 0.121224 0.974608 Ca\n0.525938 0.625128 0.497975 Ca\n0.522676 0.625239 0.994539 Ca\n0.491165 0.382949 0.996986 Ca\n0.478466 0.383837 0.508048 Ca\n0.483064 0.870970 0.995432 Ca\n0.481346 0.866014 0.515211 Ca\n0.967860 0.383686 0.000102 Ca\n0.976830 0.379624 0.506046 Ca\n0.975436 0.873350 0.005083 Ca\n0.972378 0.874074 0.506846 Ca\n0.227914 0.388741 0.254043 Ca\n0.226461 0.377891 0.732928 Ca\n0.224659 0.873235 0.244182 Ca\n0.228694 0.873848 0.749051 Ca\n0.730854 0.383575 0.244641 Ca\n0.726861 0.378667 0.748289 Ca\n0.732173 0.866838 0.246634 Ca\n0.727813 0.873447 0.745423 Ca\n0.240266 0.119459 0.260941 Ca\n0.269666 0.116296 0.734472 Ca\n0.273286 0.627666 0.257038 Ca\n0.271510 0.625294 0.755028 Ca\n0.777378 0.117091 0.254380 Ca\n0.774270 0.123276 0.754796 Ca\n0.773106 0.625286 0.256022 Ca\n0.772554 0.626302 0.753797 Ca\n0.997599 0.997936 0.753364 Mn\n0.999346 0.502109 0.250511 Mn\n0.000750 0.500627 0.750191 Mn\n0.507814 0.987550 0.242815 Mn\n0.500101 0.998948 0.749195 Mn\n0.499112 0.503658 0.251137 Mn\n0.499873 0.501510 0.749925 Mn\n0.240836 0.993161 0.504062 Mn\n0.249210 0.503972 0.004307 Mn\n0.250392 0.503014 0.500735 Mn\n0.750595 0.998623 0.998070 Mn\n0.746375 0.000267 0.501645 Mn\n0.748800 0.502896 0.000553 Mn\n0.751280 0.500397 0.500123 Mn\n0.249577 0.250857 0.492869 Mn\n0.251044 0.751414 0.000426 Mn\n0.250539 0.749923 0.500108 Mn\n0.751727 0.248806 0.998833 Mn\n0.749613 0.250784 0.504442 Mn\n0.749749 0.749675 0.999995 Mn\n0.750633 0.749276 0.500084 Mn\n0.995745 0.251122 0.745104 Mn\n0.000643 0.749228 0.250369 Mn\n0.000871 0.750317 0.750020 Mn\n0.518248 0.255429 0.260106 Mn\n0.502676 0.250897 0.743371 Mn\n0.499312 0.748549 0.251718 Mn\n0.499972 0.748231 0.751068 Mn\n0.996897 0.996148 0.249267 Cr\n0.250015 0.000112 0.002935 Cr\n0.258650 0.244679 0.964684 Cr\n0.985998 0.250560 0.268354 Cr\n0.100122 0.266730 0.597100 O\n0.105731 0.771502 0.103580 O\n0.105677 0.773109 0.603503 O\n0.591239 0.260006 0.101923 O\n0.599007 0.269498 0.594984 O\n0.606367 0.772909 0.106962 O\n0.607362 0.765987 0.606841 O\n0.397367 0.209655 0.361147 O\n0.405753 0.232065 0.896889 O\n0.396233 0.726319 0.397885 O\n0.395854 0.729318 0.897878 O\n0.899494 0.224913 0.403853 O\n0.901198 0.233961 0.903952 O\n0.895724 0.730238 0.395173 O\n0.894960 0.729425 0.895515 O\n0.148731 0.243924 0.325856 O\n0.149009 0.226060 0.843191 O\n0.146339 0.730540 0.352925 O\n0.146804 0.729964 0.854072 O\n0.656989 0.223969 0.351333 O\n0.649933 0.229341 0.852343 O\n0.646187 0.728128 0.354190 O\n0.644586 0.728674 0.855842 O\n0.353577 0.266209 0.640730 O\n0.355722 0.772739 0.147342 O\n0.354400 0.770146 0.647132 O\n0.866811 0.273954 0.146601 O\n0.849900 0.273509 0.649732 O\n0.856832 0.769870 0.144663 O\n0.856381 0.771306 0.645641 O\n0.356129 0.482701 0.146063 O\n0.355503 0.481380 0.645489 O\n0.353358 0.997962 0.166489 O\n0.355216 0.980430 0.641561 O\n0.855851 0.481207 0.145222 O\n0.856896 0.478415 0.646263 O\n0.848947 0.979522 0.149887 O\n0.850928 0.978396 0.646834 O\n0.140747 0.011188 0.357068 O\n0.143022 0.024692 0.857189 O\n0.147516 0.520928 0.352356 O\n0.150178 0.515092 0.854044 O\n0.626285 0.029880 0.356370 O\n0.648390 0.019633 0.849981 O\n0.646223 0.519077 0.353688 O\n0.644927 0.521304 0.855351 O\n0.396065 0.021782 0.895017 O\n0.395673 0.522816 0.397079 O\n0.395265 0.514213 0.900424 O\n0.889593 0.020964 0.393179 O\n0.894556 0.017555 0.899282 O\n0.897206 0.520056 0.396025 O\n0.896593 0.518455 0.897557 O\n0.104112 0.479561 0.104628 O\n0.106583 0.479220 0.604616 O\n0.101534 0.980965 0.108965 O\n0.097234 0.980795 0.611692 O\n0.607049 0.481112 0.107430 O\n0.607270 0.481747 0.605841 O\n0.601733 0.986283 0.094316 O\n0.598513 0.981584 0.598776 O\n0.011808 0.377200 0.285951 O\n0.014739 0.374632 0.788900 O\n0.006751 0.873511 0.290023 O\n0.011403 0.874492 0.792905 O\n0.497653 0.377192 0.284788 O\n0.508263 0.375288 0.783207 O\n0.509146 0.871877 0.299921 O\n0.510074 0.874239 0.784312 O\n0.490212 0.124949 0.715000 O\n0.490041 0.627061 0.208510 O\n0.488044 0.624703 0.713269 O\n0.996775 0.126111 0.213421 O\n0.985765 0.125477 0.713738 O\n0.990191 0.625529 0.209739 O\n0.991384 0.624987 0.711733 O\n0.236526 0.146247 0.054556 O\n0.246203 0.121130 0.515292 O\n0.237783 0.625523 0.041260 O\n0.236941 0.626215 0.540920 O\n0.744082 0.124789 0.040015 O\n0.740677 0.125384 0.542428 O\n0.739852 0.625924 0.040698 O\n0.744432 0.624747 0.538233 O\n0.265321 0.375910 0.463085 O\n0.255769 0.357677 0.007277 O\n0.269545 0.874749 0.456310 O\n0.265939 0.875384 0.964600 O\n0.759750 0.374349 0.459005 O\n0.750636 0.375518 0.965750 O\n0.755056 0.875678 0.460585 O\n0.757806 0.874318 0.960883 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 4.196230390489083,
"density_atomic": 0.08759023282701099,
"volume": 1781.0204969782073,
"volume_molar": 6.875356493107641,
"formula_full": "Ca32 Mn28 Cr4 O92",
"formula_reduced": "Ca8Mn7CrO23",
"formula_anonymous": "AB7C8D23",
"energy": -1207.02044449,
"energy_per_atom": -7.7373105416025645,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1089.11644449,
"band_gap": 0.0,
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"total_magnetization": 100.0000011,
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"updated_at": "2021-11-28T01:34:41.301000Z",
"spacegroup": 1
},
{
"id": "mp-1198893",
"created_at": "2022-09-04T14:41:08.322875Z",
"structure_string": "Cu4 H64 C24 S16 N24 O24\n1.0\n11.617736 0.000000 0.000000\n-1.344497 12.679804 0.000000\n-2.878838 -6.605640 12.420748\nCu H C S N O\n4 64 24 16 24 24\ndirect\n0.729099 0.284794 0.774316 Cu\n0.270901 0.715206 0.225684 Cu\n0.793387 0.217180 0.229944 Cu\n0.206613 0.782820 0.770056 Cu\n0.590652 0.153954 0.586148 H\n0.409348 0.846046 0.413852 H\n0.658005 0.279273 0.587319 H\n0.341995 0.720727 0.412681 H\n0.902607 0.283891 0.686019 H\n0.097393 0.716109 0.313981 H\n0.838139 0.142283 0.644898 H\n0.161861 0.857717 0.355102 H\n0.690192 0.353234 0.367923 H\n0.309808 0.646766 0.632077 H\n0.631077 0.206740 0.325966 H\n0.368923 0.793260 0.674034 H\n0.874312 0.262705 0.426997 H\n0.125688 0.737295 0.573003 H\n0.954802 0.360532 0.398143 H\n0.045198 0.639468 0.601857 H\n0.274210 0.504739 0.867504 H\n0.725790 0.495261 0.132496 H\n0.364017 0.414823 0.905361 H\n0.635983 0.585177 0.094639 H\n0.435591 0.552129 0.914266 H\n0.564409 0.447871 0.085734 H\n0.372294 0.322604 0.537717 H\n0.627706 0.677396 0.462283 H\n0.463186 0.227954 0.469561 H\n0.536814 0.772046 0.530439 H\n0.352258 0.170578 0.515983 H\n0.647742 0.829422 0.484017 H\n0.100494 0.125037 0.790016 H\n0.899506 0.874963 0.209984 H\n0.024328 0.104364 0.661037 H\n0.975672 0.895636 0.338963 H\n0.133726 0.239265 0.751734 H\n0.866274 0.760735 0.248266 H\n0.169577 0.381327 0.167626 H\n0.830423 0.618673 0.832374 H\n0.071676 0.462745 0.126730 H\n0.928324 0.537255 0.873270 H\n0.010582 0.322466 0.119095 H\n0.989418 0.677534 0.880905 H\n0.340453 0.141723 0.859198 H\n0.659547 0.858277 0.140802 H\n0.500174 0.200690 0.905393 H\n0.499826 0.799310 0.094607 H\n0.439947 0.055248 0.887526 H\n0.560053 0.944752 0.112474 H\n0.422829 0.373333 0.241040 H\n0.577171 0.626667 0.758960 H\n0.391950 0.252971 0.271713 H\n0.608050 0.747029 0.728287 H\n0.505102 0.384390 0.364945 H\n0.494898 0.615610 0.635055 H\n0.125471 0.148905 0.458153 H\n0.874529 0.851095 0.541847 H\n0.156769 0.308067 0.503058 H\n0.843231 0.691933 0.496942 H\n0.030462 0.238712 0.525130 H\n0.969538 0.761288 0.474870 H\n0.237357 0.977210 0.135004 H\n0.762643 0.022790 0.864996 H\n0.075909 0.941171 0.082474 H\n0.924091 0.058829 0.917526 H\n0.161561 0.079835 0.104801 H\n0.838439 0.920165 0.895199 H\n0.359605 0.474933 0.869452 C\n0.640395 0.525067 0.130548 C\n0.491863 0.354009 0.731803 C\n0.508137 0.645991 0.268197 C\n0.417805 0.250066 0.533445 C\n0.582195 0.749934 0.466555 C\n0.062677 0.170671 0.745674 C\n0.937323 0.829329 0.254326 C\n0.974601 0.284601 0.892768 C\n0.025399 0.715399 0.107232 C\n0.086101 0.373707 0.110893 C\n0.913899 0.626293 0.889107 C\n0.425782 0.145910 0.911516 C\n0.574218 0.854090 0.088484 C\n0.543246 0.216633 0.124845 C\n0.456754 0.783367 0.875155 C\n0.462619 0.322965 0.279558 C\n0.537381 0.677035 0.720442 C\n0.086132 0.226686 0.469462 C\n0.913868 0.773314 0.530538 C\n0.027567 0.142860 0.270936 C\n0.972433 0.857140 0.729064 C\n0.155548 0.013273 0.133449 C\n0.844452 0.986727 0.866551 C\n0.354612 0.397319 0.729517 S\n0.645388 0.602681 0.270483 S\n0.598063 0.392960 0.848107 S\n0.401937 0.607040 0.151893 S\n0.862396 0.346771 0.938099 S\n0.137604 0.653229 0.061901 S\n0.109298 0.296051 0.979747 S\n0.890702 0.703949 0.020253 S\n0.406604 0.212957 0.044992 S\n0.593396 0.787043 0.955008 S\n0.651517 0.154649 0.071380 S\n0.348483 0.845351 0.928620 S\n0.930769 0.120600 0.155071 S\n0.069231 0.879400 0.844929 S\n0.155090 0.082497 0.272325 S\n0.844910 0.917503 0.727675 S\n0.508406 0.288919 0.635177 N\n0.491594 0.711081 0.364823 N\n0.616026 0.246333 0.629126 N\n0.383974 0.753667 0.370874 N\n0.868295 0.226717 0.712646 N\n0.131705 0.773283 0.287354 N\n0.966432 0.223166 0.787468 N\n0.033568 0.776834 0.212532 N\n0.557923 0.011994 0.691452 N\n0.442077 0.988006 0.308548 N\n0.555568 0.271410 0.231044 N\n0.444432 0.728590 0.768956 N\n0.658671 0.267057 0.300337 N\n0.341329 0.732943 0.699663 N\n0.916652 0.271341 0.372604 N\n0.083348 0.728659 0.627396 N\n0.009064 0.206575 0.367035 N\n0.990936 0.793425 0.632965 N\n0.932004 0.505102 0.303056 N\n0.067996 0.494898 0.696944 N\n0.724636 0.512482 0.558518 N\n0.275364 0.487518 0.441482 N\n0.785267 0.072598 0.444079 N\n0.214733 0.927402 0.555921 N\n0.843059 0.417490 0.241527 O\n0.156941 0.582510 0.758473 O\n0.002141 0.505982 0.383046 O\n0.997859 0.494018 0.616954 O\n0.948677 0.592113 0.282333 O\n0.051323 0.407887 0.717667 O\n0.648469 0.096048 0.759554 O\n0.351531 0.903952 0.240446 O\n0.501122 0.015808 0.608669 O\n0.498878 0.984192 0.391331 O\n0.528022 0.925048 0.708741 O\n0.471978 0.074952 0.291259 O\n0.657567 0.427467 0.558932 O\n0.342433 0.572533 0.441068 O\n0.767832 0.610654 0.642170 O\n0.232168 0.389346 0.357830 O\n0.746551 0.497897 0.469784 O\n0.253449 0.502103 0.530216 O\n0.787970 0.185324 0.488319 O\n0.212030 0.814676 0.511681 O\n0.794933 0.021203 0.503211 O\n0.205067 0.978797 0.496789 O\n0.775099 0.015737 0.345190 O\n0.224901 0.984263 0.654810 O\n",
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"nelements": 6,
"elements": [
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"H",
"C",
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"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-S",
"density": 1.6700023174454215,
"density_atomic": 0.08525950441334111,
"volume": 1829.7080316548224,
"volume_molar": 7.0633072540563315,
"formula_full": "Cu4 H64 C24 S16 N24 O24",
"formula_reduced": "CuH16C6S4(NO)6",
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"updated_at": "2021-11-28T01:35:08.750000Z",
"spacegroup": 2
},
{
"id": "mp-646967",
"created_at": "2022-09-04T14:41:19.060141Z",
"structure_string": "Ca18 Mg18 P24 O96\n1.0\n5.059407 11.574639 0.000000\n-5.059407 11.574639 0.000000\n0.000000 3.007661 17.078139\nCa Mg P O\n18 18 24 96\ndirect\n0.889081 0.794332 0.435325 Ca\n0.956409 0.179356 0.410816 Ca\n0.535737 0.838881 0.566612 Ca\n0.179356 0.956409 0.910816 Ca\n0.110919 0.205668 0.564675 Ca\n0.491566 0.330040 0.608821 Ca\n0.330040 0.491566 0.108821 Ca\n0.161119 0.464263 0.933388 Ca\n0.669960 0.508434 0.891179 Ca\n0.838881 0.535737 0.066612 Ca\n0.820644 0.043591 0.089184 Ca\n0.464263 0.161119 0.433388 Ca\n0.205668 0.110919 0.064675 Ca\n0.102071 0.897929 0.750000 Ca\n0.043591 0.820644 0.589184 Ca\n0.897929 0.102071 0.250000 Ca\n0.508434 0.669960 0.391179 Ca\n0.794332 0.889081 0.935325 Ca\n0.369360 0.104416 0.870019 Mg\n0.041952 0.743392 0.235164 Mg\n0.743392 0.041952 0.735164 Mg\n0.630640 0.895584 0.129981 Mg\n0.958048 0.256608 0.764836 Mg\n0.149116 0.382885 0.724903 Mg\n0.895584 0.630640 0.629981 Mg\n0.509724 0.328837 0.949018 Mg\n0.328837 0.509724 0.449018 Mg\n0.382885 0.149116 0.224903 Mg\n0.104416 0.369360 0.370019 Mg\n0.426380 0.573620 0.250000 Mg\n0.850884 0.617115 0.275097 Mg\n0.490276 0.671163 0.050982 Mg\n0.671163 0.490276 0.550982 Mg\n0.256608 0.958048 0.264836 Mg\n0.573620 0.426380 0.750000 Mg\n0.617115 0.850884 0.775097 Mg\n0.048341 0.278152 0.224092 P\n0.721848 0.951659 0.275908 P\n0.717904 0.558279 0.713529 P\n0.304157 0.064876 0.399580 P\n0.951659 0.721848 0.775908 P\n0.282096 0.441721 0.286471 P\n0.647799 0.355290 0.095778 P\n0.164730 0.888615 0.120778 P\n0.835270 0.111385 0.879222 P\n0.355290 0.647799 0.595778 P\n0.441721 0.282096 0.786471 P\n0.644710 0.352201 0.404222 P\n0.816024 0.572700 0.475203 P\n0.278152 0.048341 0.724092 P\n0.111385 0.835270 0.379222 P\n0.427300 0.183976 0.024797 P\n0.352201 0.644710 0.904222 P\n0.572700 0.816024 0.975203 P\n0.558279 0.717904 0.213529 P\n0.064876 0.304157 0.899580 P\n0.888615 0.164730 0.620778 P\n0.695843 0.935124 0.600420 P\n0.935124 0.695843 0.100420 P\n0.183976 0.427300 0.524797 P\n0.228858 0.795733 0.629036 O\n0.831209 0.023726 0.827637 O\n0.110479 0.956527 0.341686 O\n0.650477 0.062921 0.639341 O\n0.978664 0.223175 0.273003 O\n0.820368 0.863679 0.079621 O\n0.428400 0.733314 0.257132 O\n0.157183 0.331548 0.844102 O\n0.956527 0.110479 0.841686 O\n0.620071 0.625304 0.142787 O\n0.062921 0.650477 0.139341 O\n0.771142 0.204267 0.370964 O\n0.217993 0.146553 0.217626 O\n0.618132 0.982715 0.525715 O\n0.493509 0.872502 0.186371 O\n0.877963 0.426311 0.519878 O\n0.122037 0.573689 0.480122 O\n0.863679 0.820368 0.579621 O\n0.661456 0.826801 0.020529 O\n0.351015 0.331248 0.223764 O\n0.874826 0.025770 0.959605 O\n0.689058 0.270090 0.882681 O\n0.125174 0.974230 0.040395 O\n0.337562 0.348198 0.030010 O\n0.982217 0.602747 0.733936 O\n0.551323 0.470786 0.339130 O\n0.889521 0.043473 0.658314 O\n0.597273 0.291379 0.058439 O\n0.223175 0.978664 0.773003 O\n0.381868 0.017285 0.474285 O\n0.733314 0.428400 0.757132 O\n0.326093 0.002766 0.639156 O\n0.338544 0.173199 0.979471 O\n0.043473 0.889521 0.158314 O\n0.173199 0.338544 0.479471 O\n0.127498 0.506491 0.313629 O\n0.571600 0.266686 0.742868 O\n0.651802 0.662438 0.469990 O\n0.310942 0.729910 0.117319 O\n0.017285 0.381868 0.974285 O\n0.374696 0.379929 0.357213 O\n0.872502 0.493509 0.686371 O\n0.782007 0.853447 0.782374 O\n0.448677 0.529214 0.660870 O\n0.708621 0.402727 0.441561 O\n0.937079 0.349523 0.860659 O\n0.402727 0.708621 0.941561 O\n0.974230 0.125174 0.540395 O\n0.426311 0.877963 0.019878 O\n0.379929 0.374696 0.857213 O\n0.662438 0.651802 0.969990 O\n0.349523 0.937079 0.360659 O\n0.976274 0.168791 0.672363 O\n0.021336 0.776825 0.726997 O\n0.625304 0.620071 0.642787 O\n0.017783 0.397253 0.266064 O\n0.673907 0.997234 0.360844 O\n0.168791 0.976274 0.172363 O\n0.648985 0.668752 0.776236 O\n0.602747 0.982217 0.233936 O\n0.331248 0.351015 0.723764 O\n0.776825 0.021336 0.226997 O\n0.397253 0.017783 0.766064 O\n0.453667 0.652231 0.531840 O\n0.204267 0.771142 0.870964 O\n0.652231 0.453667 0.031840 O\n0.447907 0.107575 0.107375 O\n0.023726 0.831209 0.327637 O\n0.266686 0.571600 0.242868 O\n0.668452 0.842817 0.655898 O\n0.291379 0.597273 0.558439 O\n0.997234 0.673907 0.860844 O\n0.506491 0.127498 0.813629 O\n0.982715 0.618132 0.025715 O\n0.529214 0.448677 0.160870 O\n0.136321 0.179632 0.420379 O\n0.552093 0.892425 0.892625 O\n0.146553 0.217993 0.717626 O\n0.853447 0.782007 0.282374 O\n0.470786 0.551324 0.839130 O\n0.331548 0.157183 0.344102 O\n0.842817 0.668452 0.155898 O\n0.546333 0.347769 0.468160 O\n0.573689 0.122037 0.980122 O\n0.892425 0.552093 0.392625 O\n0.795733 0.228858 0.129036 O\n0.668752 0.648985 0.276236 O\n0.025770 0.874826 0.459605 O\n0.107575 0.447907 0.607375 O\n0.348198 0.337562 0.530010 O\n0.270090 0.689058 0.382681 O\n0.826801 0.661456 0.520529 O\n0.729910 0.310942 0.617319 O\n0.002766 0.326093 0.139156 O\n0.179632 0.136321 0.920379 O\n0.347769 0.546333 0.968160 O\n",
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"elements": [
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"P",
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],
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"formula_full": "Ca18 Mg18 P24 O96",
"formula_reduced": "Ca3Mg3(PO4)4",
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"energy": -1166.31619738,
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"updated_at": "2021-11-28T01:35:10.135000Z",
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},
{
"id": "mp-1247705",
"created_at": "2022-09-04T14:41:57.501126Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O92\n1.0\n10.789623 -0.005755 -0.032050\n-0.007864 15.141298 0.017808\n-0.031245 0.012627 10.740419\nSr Ca Mn Al O\n4 28 24 8 92\ndirect\n0.011984 0.121912 0.499204 Sr\n0.493356 0.373394 0.998610 Sr\n0.242787 0.378245 0.251080 Sr\n0.247064 0.120629 0.260224 Sr\n0.017269 0.120125 0.995296 Ca\n0.021613 0.624593 0.495181 Ca\n0.024098 0.624389 0.996928 Ca\n0.514406 0.131119 0.504205 Ca\n0.527070 0.123958 0.977775 Ca\n0.523289 0.624185 0.498983 Ca\n0.515677 0.622155 0.995990 Ca\n0.478330 0.380677 0.512084 Ca\n0.483582 0.871911 0.991402 Ca\n0.480312 0.870827 0.512114 Ca\n0.976972 0.382222 0.003234 Ca\n0.981201 0.375046 0.500505 Ca\n0.979412 0.875814 0.008003 Ca\n0.976373 0.875759 0.502734 Ca\n0.228200 0.374785 0.732878 Ca\n0.226976 0.875964 0.246817 Ca\n0.234004 0.875056 0.750618 Ca\n0.742837 0.382450 0.249836 Ca\n0.728904 0.376013 0.747832 Ca\n0.741866 0.867762 0.246157 Ca\n0.724884 0.874907 0.744511 Ca\n0.273737 0.121562 0.735797 Ca\n0.272415 0.625625 0.251083 Ca\n0.269046 0.623202 0.756787 Ca\n0.767963 0.122258 0.253187 Ca\n0.766111 0.123927 0.755786 Ca\n0.773319 0.623778 0.254390 Ca\n0.772196 0.624511 0.754827 Ca\n0.997822 0.999828 0.249400 Mn\n0.998186 0.998013 0.754289 Mn\n0.003698 0.499919 0.247415 Mn\n0.002824 0.499820 0.750424 Mn\n0.501851 0.503897 0.250648 Mn\n0.498358 0.501337 0.751071 Mn\n0.255022 0.005029 0.000869 Mn\n0.250691 0.501070 0.500617 Mn\n0.750267 0.997498 0.994666 Mn\n0.741486 0.999660 0.501635 Mn\n0.750710 0.502569 0.000989 Mn\n0.751690 0.500439 0.501924 Mn\n0.250586 0.749747 0.003560 Mn\n0.251166 0.751477 0.499507 Mn\n0.756076 0.247229 0.000706 Mn\n0.750020 0.249907 0.503310 Mn\n0.749904 0.749224 0.998761 Mn\n0.750376 0.749497 0.500805 Mn\n0.999048 0.250058 0.744787 Mn\n0.001522 0.748976 0.249847 Mn\n0.001158 0.750536 0.750283 Mn\n0.500255 0.248303 0.742397 Mn\n0.502042 0.749714 0.252650 Mn\n0.499233 0.749867 0.751191 Mn\n0.515887 0.979485 0.231932 Al\n0.497280 0.998325 0.745105 Al\n0.233918 0.994112 0.517117 Al\n0.250562 0.499398 0.001730 Al\n0.254274 0.245447 0.957572 Al\n0.248462 0.247006 0.493146 Al\n0.985191 0.250431 0.269959 Al\n0.522189 0.263487 0.273002 Al\n0.105273 0.265051 0.604811 O\n0.106141 0.770972 0.104638 O\n0.104827 0.772902 0.602861 O\n0.574517 0.241980 0.119657 O\n0.602053 0.268491 0.598768 O\n0.607464 0.773036 0.105557 O\n0.605257 0.767048 0.604544 O\n0.392392 0.227230 0.359488 O\n0.397982 0.232153 0.884328 O\n0.396759 0.727768 0.397420 O\n0.397125 0.732898 0.898560 O\n0.887964 0.235900 0.401141 O\n0.899353 0.233247 0.903393 O\n0.896098 0.731058 0.396260 O\n0.895941 0.727661 0.895366 O\n0.135738 0.242006 0.354843 O\n0.140086 0.228833 0.844802 O\n0.147378 0.730825 0.352481 O\n0.148230 0.732505 0.853346 O\n0.651365 0.229446 0.359566 O\n0.647218 0.231694 0.856535 O\n0.648155 0.727348 0.354366 O\n0.644861 0.729311 0.854153 O\n0.358681 0.261768 0.634430 O\n0.356169 0.772907 0.147818 O\n0.353667 0.769830 0.646930 O\n0.864215 0.269449 0.143149 O\n0.850956 0.270060 0.649834 O\n0.857364 0.767706 0.142970 O\n0.855619 0.772675 0.646054 O\n0.362098 0.490184 0.139723 O\n0.354538 0.482316 0.645951 O\n0.366521 0.997486 0.163779 O\n0.359745 0.984849 0.635347 O\n0.857892 0.482977 0.143180 O\n0.855398 0.479503 0.647354 O\n0.855482 0.978899 0.142765 O\n0.853034 0.977194 0.643043 O\n0.135802 0.006872 0.366690 O\n0.146185 0.026204 0.859945 O\n0.146986 0.519829 0.354111 O\n0.146772 0.511962 0.856690 O\n0.600902 0.034689 0.351877 O\n0.643958 0.015603 0.853166 O\n0.646910 0.521613 0.355773 O\n0.643829 0.519853 0.856368 O\n0.392187 0.020281 0.893445 O\n0.395069 0.521079 0.395895 O\n0.390465 0.512290 0.892986 O\n0.877109 0.018733 0.384079 O\n0.895717 0.017384 0.897389 O\n0.897070 0.517120 0.395043 O\n0.896024 0.518467 0.897297 O\n0.107196 0.487009 0.103940 O\n0.104063 0.479845 0.603630 O\n0.109640 0.984625 0.108847 O\n0.103128 0.979831 0.616899 O\n0.612685 0.483171 0.111725 O\n0.605594 0.484305 0.604173 O\n0.608182 0.981496 0.097789 O\n0.603766 0.981397 0.603789 O\n0.007795 0.373762 0.272220 O\n0.010105 0.374357 0.788259 O\n0.003878 0.873897 0.286030 O\n0.012042 0.875143 0.794919 O\n0.504883 0.379097 0.283541 O\n0.509399 0.374962 0.773802 O\n0.512328 0.872168 0.294294 O\n0.505632 0.874626 0.779788 O\n0.498265 0.123859 0.718355 O\n0.492554 0.627353 0.210437 O\n0.487743 0.625323 0.714092 O\n0.997148 0.129577 0.217333 O\n0.982155 0.123946 0.720379 O\n0.991788 0.625381 0.212148 O\n0.992184 0.625386 0.711385 O\n0.239772 0.145145 0.041921 O\n0.257401 0.118712 0.511728 O\n0.244128 0.627150 0.032520 O\n0.238580 0.625894 0.540701 O\n0.744834 0.123274 0.036718 O\n0.739669 0.124186 0.541582 O\n0.738003 0.625760 0.039366 O\n0.744881 0.625507 0.540717 O\n0.260114 0.374196 0.476932 O\n0.247755 0.356610 0.006665 O\n0.265429 0.878595 0.461761 O\n0.263483 0.881091 0.968193 O\n0.757929 0.375840 0.463348 O\n0.748729 0.374218 0.968825 O\n0.753399 0.875554 0.459877 O\n0.761405 0.873377 0.957919 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.238786357302388,
"density_atomic": 0.0889075144525645,
"volume": 1754.6323385660708,
"volume_molar": 6.773489054418497,
"formula_full": "Sr4 Ca28 Mn24 Al8 O92",
"formula_reduced": "SrCa7Mn6Al2O23",
"formula_anonymous": "AB2C6D7E23",
"energy": -1183.99537107,
"energy_per_atom": -7.589713917115384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1080.75937107,
"band_gap": 0.1736999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.0000049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.248000Z",
"spacegroup": 1
},
{
"id": "mp-1247601",
"created_at": "2022-09-04T14:41:33.830713Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O92\n1.0\n10.886129 -0.008881 -0.022707\n-0.012186 15.413778 -0.011624\n-0.022262 -0.008240 10.790663\nSr Ca Mn Cr O\n4 28 28 4 92\ndirect\n0.012767 0.119291 0.504918 Sr\n0.498431 0.381589 0.997485 Sr\n0.238199 0.384345 0.254974 Sr\n0.246032 0.117156 0.263806 Sr\n0.009632 0.116112 0.990662 Ca\n0.020045 0.626521 0.496168 Ca\n0.020065 0.626542 0.994597 Ca\n0.525171 0.129522 0.506830 Ca\n0.538687 0.120664 0.973863 Ca\n0.524884 0.625067 0.498088 Ca\n0.521029 0.625414 0.994484 Ca\n0.480306 0.385072 0.509964 Ca\n0.486573 0.867928 0.996641 Ca\n0.481996 0.864545 0.515638 Ca\n0.965501 0.385642 0.000338 Ca\n0.976217 0.378916 0.504036 Ca\n0.974507 0.872438 0.004251 Ca\n0.972763 0.873145 0.505941 Ca\n0.224957 0.380641 0.723149 Ca\n0.224842 0.871232 0.246493 Ca\n0.226903 0.869625 0.744435 Ca\n0.738338 0.387265 0.247220 Ca\n0.727615 0.380162 0.747518 Ca\n0.735325 0.865301 0.248508 Ca\n0.728827 0.872358 0.745077 Ca\n0.270250 0.113772 0.730543 Ca\n0.272766 0.627538 0.255981 Ca\n0.271515 0.625947 0.755116 Ca\n0.774891 0.118135 0.253251 Ca\n0.773486 0.123502 0.755749 Ca\n0.772065 0.625220 0.254573 Ca\n0.771208 0.626102 0.754628 Ca\n0.996836 0.995963 0.753863 Mn\n0.000442 0.502472 0.249844 Mn\n0.000360 0.501420 0.749295 Mn\n0.508986 0.983965 0.239931 Mn\n0.500436 0.997891 0.748037 Mn\n0.501255 0.505998 0.250964 Mn\n0.499563 0.503198 0.748568 Mn\n0.241177 0.990535 0.506036 Mn\n0.249147 0.506845 0.000872 Mn\n0.249881 0.504713 0.500840 Mn\n0.751201 0.997197 0.996052 Mn\n0.744468 0.999279 0.501067 Mn\n0.749966 0.504945 0.000507 Mn\n0.751145 0.501512 0.500887 Mn\n0.250023 0.250439 0.496583 Mn\n0.249859 0.749840 0.003174 Mn\n0.250341 0.749125 0.499966 Mn\n0.752524 0.249210 0.000261 Mn\n0.748836 0.250788 0.503649 Mn\n0.749864 0.749639 0.999815 Mn\n0.750496 0.748801 0.500452 Mn\n0.992948 0.252732 0.746649 Mn\n0.000550 0.748631 0.249281 Mn\n0.000447 0.749496 0.750190 Mn\n0.521625 0.258063 0.264815 Mn\n0.503275 0.250622 0.741061 Mn\n0.499549 0.748684 0.252392 Mn\n0.500220 0.748223 0.751938 Mn\n0.994550 0.995193 0.248313 Cr\n0.251310 0.991909 0.995464 Cr\n0.258054 0.242386 0.959112 Cr\n0.985101 0.251327 0.264967 Cr\n0.100939 0.268286 0.603080 O\n0.106472 0.774454 0.104630 O\n0.105554 0.772781 0.602924 O\n0.592224 0.250751 0.106606 O\n0.596979 0.267548 0.593787 O\n0.607799 0.773235 0.108890 O\n0.607957 0.766238 0.607335 O\n0.397374 0.221085 0.370000 O\n0.404281 0.232463 0.899537 O\n0.396341 0.726137 0.397534 O\n0.396770 0.731509 0.898541 O\n0.890645 0.229770 0.402529 O\n0.902287 0.235807 0.904233 O\n0.896217 0.730797 0.395015 O\n0.895347 0.729460 0.895559 O\n0.144567 0.242250 0.346132 O\n0.153705 0.227556 0.842091 O\n0.146942 0.731738 0.351566 O\n0.146955 0.731519 0.853419 O\n0.652780 0.219076 0.355820 O\n0.647201 0.229753 0.852504 O\n0.646899 0.728104 0.354559 O\n0.644517 0.729036 0.856357 O\n0.351365 0.262495 0.647360 O\n0.357677 0.775026 0.146351 O\n0.355111 0.769299 0.646294 O\n0.859610 0.275798 0.141931 O\n0.848572 0.272698 0.649760 O\n0.857565 0.769782 0.143800 O\n0.856571 0.771477 0.644879 O\n0.361179 0.487779 0.139862 O\n0.355530 0.485237 0.644423 O\n0.355693 0.990752 0.157809 O\n0.354264 0.978542 0.645239 O\n0.858059 0.483447 0.143671 O\n0.856113 0.478611 0.645317 O\n0.852475 0.978756 0.147179 O\n0.852261 0.978295 0.645468 O\n0.136554 0.004525 0.359288 O\n0.145794 0.025038 0.861160 O\n0.146390 0.522484 0.353394 O\n0.148015 0.515923 0.851747 O\n0.620555 0.030676 0.355352 O\n0.647958 0.019541 0.849880 O\n0.646342 0.521114 0.355534 O\n0.643717 0.520491 0.856363 O\n0.391744 0.022600 0.901110 O\n0.394994 0.522054 0.395291 O\n0.394213 0.516475 0.894008 O\n0.881835 0.018372 0.387396 O\n0.894983 0.014003 0.898872 O\n0.896266 0.520369 0.395187 O\n0.895814 0.518773 0.896566 O\n0.104290 0.481364 0.102624 O\n0.104197 0.480698 0.603101 O\n0.109459 0.984284 0.102149 O\n0.099913 0.978394 0.615989 O\n0.613517 0.486657 0.112805 O\n0.607319 0.483974 0.604656 O\n0.603451 0.986441 0.093013 O\n0.597236 0.981086 0.598723 O\n0.007592 0.378368 0.283906 O\n0.013487 0.375549 0.789170 O\n0.003279 0.873652 0.286003 O\n0.010874 0.873415 0.792995 O\n0.501343 0.379463 0.280224 O\n0.507195 0.375351 0.772341 O\n0.510493 0.871198 0.301342 O\n0.509908 0.874354 0.785043 O\n0.489693 0.123930 0.718578 O\n0.490426 0.628925 0.209299 O\n0.489673 0.625836 0.713517 O\n0.998466 0.124127 0.214795 O\n0.988177 0.125240 0.727298 O\n0.990697 0.626320 0.209246 O\n0.990081 0.625205 0.711781 O\n0.234499 0.152750 0.049373 O\n0.257289 0.116330 0.513607 O\n0.238238 0.631549 0.039331 O\n0.236532 0.627370 0.540467 O\n0.750253 0.123410 0.036220 O\n0.742278 0.124274 0.543242 O\n0.740814 0.627335 0.038700 O\n0.744610 0.625222 0.539519 O\n0.265147 0.377540 0.477368 O\n0.248453 0.346119 0.012560 O\n0.270207 0.873510 0.458113 O\n0.265106 0.878294 0.961255 O\n0.755710 0.375382 0.460976 O\n0.746432 0.376027 0.966941 O\n0.754028 0.874575 0.461901 O\n0.756656 0.873793 0.960811 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.302026894757442,
"density_atomic": 0.08615813570098935,
"volume": 1810.6241358494096,
"volume_molar": 6.989636800986222,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O92",
"formula_reduced": "SrCa7Mn7CrO23",
"formula_anonymous": "ABC7D7E23",
"energy": -1204.45113551,
"energy_per_atom": -7.72084061224359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1086.54713551,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9999983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.193000Z",
"spacegroup": 1
},
{
"id": "mp-1216219",
"created_at": "2022-09-04T14:41:31.329110Z",
"structure_string": "Zn3 Cr1 H80 S8 N8 O56\n1.0\n9.612933 0.000000 0.000000\n-4.659365 11.822484 0.000000\n-2.445614 -5.907944 12.514727\nZn Cr H S N O\n3 1 80 8 8 56\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Cr\n0.517698 0.186436 0.078614 H\n0.017761 0.686483 0.078623 H\n0.560836 0.392111 0.578517 H\n0.060979 0.892154 0.578592 H\n0.982239 0.313517 0.921377 H\n0.482302 0.813564 0.921386 H\n0.939021 0.107846 0.421408 H\n0.439164 0.607889 0.421483 H\n0.702717 0.273212 0.169513 H\n0.202912 0.773187 0.169430 H\n0.466563 0.396359 0.669547 H\n0.966580 0.896314 0.669557 H\n0.797088 0.226813 0.830570 H\n0.297283 0.726788 0.830487 H\n0.033420 0.103686 0.330443 H\n0.533437 0.603641 0.330453 H\n0.676939 0.408651 0.410390 H\n0.182016 0.909006 0.412036 H\n0.730002 0.503052 0.912030 H\n0.230034 0.003072 0.912030 H\n0.817984 0.090994 0.587964 H\n0.323061 0.591349 0.589610 H\n0.769966 0.996928 0.087970 H\n0.269998 0.496948 0.087970 H\n0.757516 0.521135 0.378551 H\n0.263257 0.021201 0.380399 H\n0.617195 0.359191 0.880413 H\n0.117229 0.859247 0.880421 H\n0.736743 0.978799 0.619601 H\n0.242484 0.478865 0.621449 H\n0.882771 0.140753 0.119579 H\n0.382805 0.640809 0.119587 H\n0.576454 0.146915 0.178100 H\n0.076474 0.646891 0.178082 H\n0.601497 0.531293 0.678127 H\n0.101577 0.031264 0.678143 H\n0.923526 0.353109 0.821918 H\n0.423546 0.853085 0.821900 H\n0.898423 0.968736 0.321857 H\n0.398503 0.468707 0.321873 H\n0.911066 0.312470 0.559399 H\n0.411824 0.813231 0.559155 H\n0.647664 0.745925 0.059037 H\n0.147698 0.245895 0.059041 H\n0.588176 0.186769 0.440845 H\n0.088934 0.687530 0.440601 H\n0.852302 0.754105 0.940959 H\n0.352336 0.254075 0.940963 H\n0.614555 0.847646 0.401525 H\n0.115535 0.345913 0.400073 H\n0.287009 0.553934 0.901581 H\n0.786930 0.053887 0.901581 H\n0.884465 0.654087 0.599927 H\n0.385445 0.152354 0.598475 H\n0.213070 0.946113 0.098419 H\n0.712991 0.446066 0.098419 H\n0.544594 0.274495 0.207627 H\n0.044037 0.774182 0.207358 H\n0.663009 0.433168 0.707306 H\n0.163077 0.933133 0.707284 H\n0.955963 0.225818 0.792642 H\n0.455406 0.725505 0.792373 H\n0.836923 0.066867 0.292716 H\n0.336991 0.566832 0.292694 H\n0.479478 0.838198 0.311462 H\n0.979656 0.336297 0.309828 H\n0.332180 0.473400 0.811454 H\n0.832082 0.973232 0.811453 H\n0.020344 0.663703 0.690172 H\n0.520522 0.161802 0.688538 H\n0.167918 0.026768 0.188547 H\n0.667820 0.526600 0.188546 H\n0.899357 0.422655 0.645859 H\n0.399875 0.923080 0.645262 H\n0.245328 0.222159 0.145222 H\n0.745284 0.722165 0.145195 H\n0.600125 0.076920 0.354738 H\n0.100643 0.577345 0.354141 H\n0.254716 0.277835 0.854805 H\n0.754672 0.777841 0.854778 H\n0.490755 0.905199 0.132322 S\n0.990707 0.405229 0.132353 S\n0.141462 0.227027 0.632325 S\n0.641698 0.727280 0.632309 S\n0.009293 0.594771 0.867647 S\n0.509245 0.094801 0.867678 S\n0.358302 0.272720 0.367691 S\n0.858538 0.772973 0.367675 S\n0.584571 0.220726 0.158573 N\n0.084702 0.720781 0.158607 N\n0.573935 0.437912 0.658633 N\n0.073974 0.937897 0.658662 N\n0.915298 0.279219 0.841393 N\n0.415429 0.779274 0.841427 N\n0.926026 0.062103 0.341338 N\n0.426065 0.562088 0.341367 N\n0.008800 0.343663 0.383750 O\n0.508274 0.846034 0.385524 O\n0.877265 0.039465 0.885507 O\n0.377280 0.539368 0.885586 O\n0.491726 0.153966 0.614476 O\n0.991200 0.656337 0.616250 O\n0.622720 0.460632 0.114414 O\n0.122735 0.960535 0.114493 O\n0.365060 0.918740 0.068384 O\n0.865191 0.418876 0.068438 O\n0.703337 0.649452 0.568080 O\n0.203100 0.149307 0.568076 O\n0.134809 0.581124 0.931562 O\n0.634940 0.081260 0.931616 O\n0.796900 0.850693 0.431924 O\n0.296663 0.350548 0.431920 O\n0.763411 0.448120 0.385389 O\n0.273450 0.951406 0.391854 O\n0.618525 0.440447 0.891763 O\n0.118540 0.940492 0.891808 O\n0.726550 0.048594 0.608146 O\n0.236589 0.551880 0.614611 O\n0.881460 0.059508 0.108192 O\n0.381475 0.559553 0.108237 O\n0.888147 0.384557 0.569114 O\n0.386454 0.884006 0.568294 O\n0.681635 0.684160 0.068381 O\n0.181612 0.184130 0.068394 O\n0.613546 0.115994 0.431706 O\n0.111853 0.615443 0.430886 O\n0.818388 0.815870 0.931606 O\n0.318365 0.315840 0.931619 O\n0.605810 0.029362 0.224416 O\n0.105755 0.529456 0.224634 O\n0.118025 0.194726 0.724358 O\n0.618795 0.695153 0.724417 O\n0.894245 0.470544 0.775366 O\n0.394190 0.970638 0.775584 O\n0.381205 0.304847 0.275583 O\n0.881975 0.805274 0.275642 O\n0.420738 0.811465 0.175329 O\n0.920794 0.311475 0.175279 O\n0.254484 0.363462 0.675430 O\n0.754560 0.863908 0.675259 O\n0.079206 0.688525 0.824721 O\n0.579262 0.188535 0.824671 O\n0.245440 0.136092 0.324741 O\n0.745516 0.636538 0.324570 O\n0.581899 0.863966 0.064054 O\n0.081961 0.364147 0.064125 O\n0.982437 0.200426 0.564249 O\n0.483001 0.700588 0.563988 O\n0.918039 0.635853 0.935875 O\n0.418101 0.136034 0.935946 O\n0.516999 0.299412 0.436012 O\n0.017563 0.799574 0.435751 O\n",
"nsites": 156,
"nelements": 6,
"elements": [
"Zn",
"Cr",
"H",
"S",
"N",
"O"
],
"chemical_system": "Cr-H-N-O-S-Zn",
"density": 1.8603189774526925,
"density_atomic": 0.10968280988853732,
"volume": 1422.2830374106159,
"volume_molar": 5.490505546055816,
"formula_full": "Zn3 Cr1 H80 S8 N8 O56",
"formula_reduced": "Zn3CrH80S8(NO7)8",
"formula_anonymous": "AB3C8D8E56F80",
"energy": -864.01267921,
"energy_per_atom": -5.538542815448718,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -820.6536792099998,
"band_gap": 2.8637,
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"total_magnetization": 0.0001169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.160000Z",
"spacegroup": 2
},
{
"id": "mp-1247666",
"created_at": "2022-09-04T14:45:09.283012Z",
"structure_string": "Ca32 Ti12 Mn20 O92\n1.0\n10.936242 -0.004728 -0.042103\n-0.006497 15.415606 -0.012104\n-0.041316 -0.008535 10.774822\nCa Ti Mn O\n32 12 20 92\ndirect\n0.013312 0.121321 0.504212 Ca\n0.014320 0.118151 0.996724 Ca\n0.020312 0.625787 0.498973 Ca\n0.014336 0.626133 0.994081 Ca\n0.530342 0.131753 0.505862 Ca\n0.537093 0.122805 0.973692 Ca\n0.526361 0.624447 0.497851 Ca\n0.526715 0.625397 0.993490 Ca\n0.495186 0.382246 0.995264 Ca\n0.480345 0.384024 0.507108 Ca\n0.489299 0.870248 0.996805 Ca\n0.483529 0.864475 0.512825 Ca\n0.965905 0.386070 0.998512 Ca\n0.974549 0.381173 0.506064 Ca\n0.973027 0.869611 0.003300 Ca\n0.968577 0.869363 0.505961 Ca\n0.233051 0.390422 0.256693 Ca\n0.228361 0.383030 0.737174 Ca\n0.230522 0.872931 0.246128 Ca\n0.231960 0.866430 0.748378 Ca\n0.727149 0.382870 0.243904 Ca\n0.723671 0.378945 0.746553 Ca\n0.728147 0.866793 0.246055 Ca\n0.724398 0.871505 0.744464 Ca\n0.245040 0.121157 0.264057 Ca\n0.277496 0.119244 0.739087 Ca\n0.277371 0.626589 0.262142 Ca\n0.272202 0.625003 0.751610 Ca\n0.774333 0.118680 0.253824 Ca\n0.767170 0.125391 0.753215 Ca\n0.764215 0.625313 0.252965 Ca\n0.772095 0.625672 0.755333 Ca\n0.995995 0.995525 0.249305 Ti\n0.988718 0.996979 0.755985 Ti\n0.996603 0.501941 0.250446 Ti\n0.251408 0.996047 0.996552 Ti\n0.232301 0.991684 0.511968 Ti\n0.249948 0.503692 0.005749 Ti\n0.257332 0.245233 0.967213 Ti\n0.245726 0.253483 0.500665 Ti\n0.251566 0.746984 0.003531 Ti\n0.987915 0.250328 0.267505 Ti\n0.988887 0.251929 0.748827 Ti\n0.999086 0.748428 0.251759 Ti\n0.000643 0.501125 0.749297 Mn\n0.506802 0.989646 0.244527 Mn\n0.502499 0.999157 0.748572 Mn\n0.500093 0.503581 0.251613 Mn\n0.500596 0.501409 0.749289 Mn\n0.251742 0.503865 0.500559 Mn\n0.747813 0.998177 0.999297 Mn\n0.745219 0.000529 0.500225 Mn\n0.747414 0.501633 0.999414 Mn\n0.750277 0.500595 0.502071 Mn\n0.252204 0.748176 0.499941 Mn\n0.750394 0.249599 0.000648 Mn\n0.747304 0.251648 0.501632 Mn\n0.748808 0.750203 0.999734 Mn\n0.749917 0.748385 0.501931 Mn\n0.000923 0.749019 0.749985 Mn\n0.515345 0.255784 0.260953 Mn\n0.504591 0.251245 0.744850 Mn\n0.500507 0.748179 0.253019 Mn\n0.501462 0.747392 0.751027 Mn\n0.102754 0.264458 0.593347 O\n0.108041 0.771131 0.105288 O\n0.106117 0.771995 0.604243 O\n0.588082 0.260479 0.102352 O\n0.601878 0.270027 0.593990 O\n0.605773 0.771254 0.106371 O\n0.607451 0.766629 0.607101 O\n0.396825 0.211507 0.367662 O\n0.403209 0.228261 0.898611 O\n0.396574 0.725550 0.396952 O\n0.394681 0.731659 0.894913 O\n0.899902 0.229911 0.403638 O\n0.902620 0.232116 0.898083 O\n0.893963 0.732281 0.395526 O\n0.897396 0.731741 0.896205 O\n0.150807 0.240725 0.336788 O\n0.149759 0.228990 0.842525 O\n0.146053 0.732068 0.355059 O\n0.146249 0.731154 0.854957 O\n0.656267 0.223595 0.351636 O\n0.651711 0.230512 0.853846 O\n0.645931 0.728639 0.354089 O\n0.645522 0.729024 0.854899 O\n0.351553 0.265418 0.638107 O\n0.356311 0.769454 0.145289 O\n0.355384 0.769188 0.644954 O\n0.864275 0.272327 0.144196 O\n0.851987 0.272051 0.648514 O\n0.857058 0.769562 0.143562 O\n0.857147 0.772040 0.646962 O\n0.356806 0.486145 0.145930 O\n0.355365 0.481307 0.644297 O\n0.352372 0.998708 0.160539 O\n0.356372 0.983433 0.640425 O\n0.855563 0.481507 0.143624 O\n0.856653 0.477044 0.646559 O\n0.852948 0.979878 0.146281 O\n0.853268 0.979443 0.645644 O\n0.145878 0.012107 0.357281 O\n0.146408 0.025256 0.860412 O\n0.147187 0.518799 0.354972 O\n0.147377 0.514859 0.854935 O\n0.630057 0.029131 0.358181 O\n0.648416 0.020083 0.849400 O\n0.647271 0.518918 0.353034 O\n0.644962 0.520909 0.853849 O\n0.394108 0.022184 0.896273 O\n0.396915 0.522547 0.395345 O\n0.393077 0.512315 0.895487 O\n0.890908 0.021064 0.393836 O\n0.895057 0.016448 0.896660 O\n0.895674 0.516467 0.395652 O\n0.896920 0.517451 0.897392 O\n0.105266 0.482446 0.104422 O\n0.105860 0.479710 0.605541 O\n0.106049 0.983297 0.104776 O\n0.100653 0.977309 0.606313 O\n0.606348 0.481154 0.106001 O\n0.606525 0.480802 0.604971 O\n0.603185 0.985911 0.095323 O\n0.599457 0.980290 0.599256 O\n0.014353 0.374444 0.277790 O\n0.014496 0.374814 0.784989 O\n0.008285 0.875486 0.286395 O\n0.013593 0.874744 0.788603 O\n0.496278 0.377981 0.285720 O\n0.507171 0.374941 0.782528 O\n0.505791 0.872209 0.296260 O\n0.507212 0.874633 0.784103 O\n0.493641 0.125959 0.715722 O\n0.492001 0.625476 0.208188 O\n0.487942 0.623790 0.714068 O\n0.998840 0.128140 0.214279 O\n0.988789 0.123973 0.714543 O\n0.991468 0.625390 0.213637 O\n0.989103 0.624842 0.711466 O\n0.228787 0.150108 0.062519 O\n0.245392 0.119713 0.519047 O\n0.239360 0.624840 0.038604 O\n0.235496 0.626080 0.539774 O\n0.745868 0.124207 0.038800 O\n0.743493 0.126459 0.541574 O\n0.742997 0.625782 0.037399 O\n0.744242 0.623366 0.538634 O\n0.263993 0.374078 0.464455 O\n0.255442 0.361090 0.007546 O\n0.269708 0.877403 0.458320 O\n0.264154 0.879173 0.968235 O\n0.759999 0.374227 0.458471 O\n0.751356 0.375365 0.964934 O\n0.755048 0.876075 0.461410 O\n0.756306 0.874811 0.961200 O\n",
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"elements": [
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],
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"formula_full": "Ca32 Ti12 Mn20 O92",
"formula_reduced": "Ca8Ti3Mn5O23",
"formula_anonymous": "A3B5C8D23",
"energy": -1250.9667699200002,
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"updated_at": "2021-11-28T01:36:52.001000Z",
"spacegroup": 1
}
]
}