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"structure_string": "Mn24 Zn12 Si4 As8 O80\n1.0\n0.000000 8.546223 -0.000000\n0.000000 0.000000 11.501489\n15.096000 -4.273112 0.000000\nMn Zn Si As O\n24 12 4 8 80\ndirect\n0.098126 0.000000 0.196252 Mn\n0.901874 0.000000 0.803748 Mn\n0.401874 0.500000 0.803748 Mn\n0.598126 0.500000 0.196252 Mn\n0.410040 0.133826 0.309470 Mn\n0.589960 0.866174 0.690530 Mn\n0.089960 0.633826 0.690530 Mn\n0.600571 0.366174 0.690530 Mn\n0.910040 0.366174 0.309470 Mn\n0.399429 0.633826 0.309470 Mn\n0.899429 0.866174 0.309470 Mn\n0.100571 0.133826 0.690530 Mn\n0.198411 0.000000 0.396823 Mn\n0.801589 0.000000 0.603177 Mn\n0.301589 0.500000 0.603177 Mn\n0.698411 0.500000 0.396823 Mn\n0.312730 0.124233 0.096187 Mn\n0.687270 0.875767 0.903813 Mn\n0.187270 0.624233 0.903813 Mn\n0.716542 0.375767 0.903813 Mn\n0.812730 0.375767 0.096187 Mn\n0.283458 0.624233 0.096187 Mn\n0.783458 0.875767 0.096187 Mn\n0.216542 0.124233 0.903813 Mn\n0.402674 0.379017 0.000000 Zn\n0.597326 0.620983 1.000000 Zn\n0.097326 0.879017 1.000000 Zn\n0.902674 0.120983 0.000000 Zn\n0.434177 0.115383 0.592034 Zn\n0.565823 0.884617 0.407966 Zn\n0.065823 0.615383 0.407966 Zn\n0.342142 0.384617 0.407966 Zn\n0.934177 0.384617 0.592034 Zn\n0.657858 0.615383 0.592034 Zn\n0.157858 0.884617 0.592034 Zn\n0.842142 0.115383 0.407966 Zn\n0.636694 0.250000 0.500000 Si\n0.363306 0.750000 0.500000 Si\n0.863306 0.750000 0.500000 Si\n0.136694 0.250000 0.500000 Si\n0.212742 0.364926 0.198047 As\n0.787258 0.635074 0.801953 As\n0.287258 0.864926 0.801953 As\n0.514695 0.135074 0.801953 As\n0.712742 0.135074 0.198047 As\n0.485305 0.864926 0.198047 As\n0.985305 0.635074 0.198047 As\n0.014695 0.364926 0.801953 As\n0.743982 0.128318 0.505476 O\n0.256018 0.871682 0.494524 O\n0.756018 0.628318 0.494524 O\n0.738507 0.371682 0.494524 O\n0.243982 0.371682 0.505476 O\n0.261493 0.628318 0.505476 O\n0.761493 0.871682 0.505476 O\n0.238507 0.128318 0.494524 O\n0.347396 0.247247 0.204689 O\n0.652604 0.752753 0.795311 O\n0.152604 0.747247 0.795311 O\n0.642707 0.252753 0.795311 O\n0.847396 0.252753 0.204689 O\n0.357293 0.747247 0.204689 O\n0.857293 0.752753 0.204689 O\n0.142707 0.247247 0.795311 O\n0.051586 0.364022 0.108068 O\n0.948414 0.635978 0.891932 O\n0.448414 0.864022 0.891932 O\n0.443517 0.135978 0.891932 O\n0.551586 0.135978 0.108068 O\n0.556483 0.864022 0.108068 O\n0.056483 0.635978 0.108068 O\n0.943517 0.364022 0.891932 O\n0.177524 0.106872 0.298976 O\n0.822476 0.893128 0.701024 O\n0.322476 0.606872 0.701024 O\n0.378548 0.393128 0.701024 O\n0.677524 0.393128 0.298976 O\n0.621452 0.606872 0.298976 O\n0.121452 0.893128 0.298976 O\n0.878548 0.106872 0.701024 O\n0.422411 0.014677 0.395715 O\n0.577589 0.985323 0.604285 O\n0.077589 0.514677 0.604285 O\n0.526697 0.485323 0.604285 O\n0.922411 0.485323 0.395715 O\n0.473303 0.514677 0.395715 O\n0.973303 0.985323 0.395715 O\n0.026697 0.014677 0.604285 O\n0.359910 0.130148 0.703320 O\n0.640090 0.869852 0.296680 O\n0.140090 0.630148 0.296680 O\n0.156590 0.369852 0.296680 O\n0.859910 0.369852 0.703320 O\n0.843410 0.630148 0.703320 O\n0.343410 0.869852 0.703320 O\n0.656590 0.130148 0.296680 O\n0.095920 0.113598 0.106544 O\n0.904080 0.886402 0.893456 O\n0.404080 0.613598 0.893456 O\n0.489376 0.386402 0.893456 O\n0.595920 0.386402 0.106544 O\n0.510624 0.613598 0.106544 O\n0.010624 0.886402 0.106544 O\n0.989376 0.113598 0.893456 O\n0.273926 0.236705 1.000000 O\n0.726074 0.763295 0.000000 O\n0.226074 0.736705 0.000000 O\n0.773926 0.263295 1.000000 O\n0.257811 0.012402 0.000000 O\n0.742189 0.987598 1.000000 O\n0.242189 0.512402 1.000000 O\n0.757811 0.487598 0.000000 O\n0.486357 0.251730 0.409919 O\n0.513643 0.748270 0.590081 O\n0.013643 0.751730 0.590081 O\n0.576438 0.248270 0.590081 O\n0.986357 0.248270 0.409919 O\n0.423562 0.751730 0.409919 O\n0.923562 0.748270 0.409919 O\n0.076438 0.251730 0.590081 O\n0.636732 0.010826 0.804470 O\n0.363268 0.989174 0.195530 O\n0.863268 0.510826 0.195530 O\n0.332262 0.489174 0.195530 O\n0.136732 0.489174 0.804470 O\n0.667738 0.510826 0.804470 O\n0.167738 0.989174 0.804470 O\n0.832262 0.010826 0.195530 O\n",
"nsites": 128,
"nelements": 5,
"elements": [
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"Zn",
"Si",
"As",
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],
"chemical_system": "As-Mn-O-Si-Zn",
"density": 4.582707591655222,
"density_atomic": 0.08626205365135918,
"volume": 1483.8505992140053,
"volume_molar": 6.981216543185224,
"formula_full": "Mn24 Zn12 Si4 As8 O80",
"formula_reduced": "Mn6Zn3Si(AsO10)2",
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"energy": -933.91596464,
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"total_magnetization": 87.9999989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.183000Z",
"spacegroup": 64
},
{
"id": "mp-604327",
"created_at": "2022-09-04T14:46:35.693508Z",
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0.942784 0.534532 H\n0.904485 0.720141 0.073961 H\n0.439111 0.008717 0.041496 H\n0.789669 0.242877 0.387372 H\n0.404485 0.779859 0.926039 H\n0.306716 0.021159 0.250894 H\n0.776908 0.823637 0.151052 H\n0.710331 0.757123 0.887372 H\n0.006665 0.537548 0.239637 H\n0.597039 0.237813 0.491961 H\n0.278389 0.538596 0.858182 H\n0.097039 0.262187 0.508039 H\n0.067830 0.785663 0.157692 H\n0.760730 0.559282 0.654060 H\n0.930041 0.557216 0.465468 H\n0.223092 0.323637 0.348948 H\n0.686210 0.605595 0.188186 H\n0.226425 0.111095 0.066405 H\n0.673476 0.674996 0.678687 H\n0.271149 0.659037 0.314352 H\n0.993335 0.037548 0.260363 H\n0.289669 0.257123 0.612628 H\n0.193284 0.978841 0.750894 H\n0.569959 0.442784 0.965468 H\n0.939663 0.557472 0.032943 H\n0.778389 0.961404 0.141818 H\n0.432170 0.214337 0.657692 H\n0.434421 0.631775 0.347289 H\n0.493335 0.462452 0.739637 H\n0.434658 0.840438 0.779113 H\n0.771149 0.840963 0.685648 H\n0.728851 0.159037 0.185648 H\n0.934421 0.868225 0.652711 H\n0.210331 0.742877 0.112628 H\n0.402961 0.737813 0.008039 H\n0.065342 0.159562 0.279113 H\n0.813790 0.394405 0.688186 H\n0.721611 0.038596 0.641818 H\n0.506665 0.962452 0.760363 H\n0.560889 0.508717 0.458504 H\n0.313790 0.105595 0.311814 H\n0.932170 0.285663 0.342308 H\n0.326524 0.174996 0.821313 H\n0.939111 0.491283 0.958504 H\n0.739270 0.440718 0.154060 H\n0.560337 0.442528 0.532943 H\n0.806716 0.478841 0.749106 H\n0.239270 0.059282 0.845940 H\n0.273575 0.888905 0.566405 H\n0.145229 0.381383 0.436939 C\n0.376305 0.374353 0.675682 C\n0.135260 0.208447 0.859270 C\n0.751606 0.492134 0.505270 C\n0.864740 0.708447 0.640730 C\n0.123695 0.625647 0.175682 C\n0.645229 0.118617 0.563061 C\n0.623695 0.874353 0.824318 C\n0.248394 0.992134 0.994730 C\n0.876305 0.125647 0.324318 C\n0.748394 0.507866 0.005270 C\n0.364740 0.791553 0.359270 C\n0.354771 0.618617 0.936939 C\n0.854771 0.881383 0.063061 C\n0.635260 0.291553 0.140730 C\n0.251606 0.007866 0.494730 C\n0.833654 0.994345 0.012496 S\n0.265261 0.484605 0.664553 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N\n0.473402 0.383355 0.724771 N\n0.973402 0.116645 0.275229 N\n0.350154 0.683224 0.344863 N\n0.123611 0.719539 0.140424 N\n0.323463 0.943183 0.536169 N\n0.828690 0.889785 0.129623 N\n0.671310 0.110215 0.629623 N\n0.171310 0.389785 0.370377 N\n0.328690 0.610215 0.870377 N\n0.748323 0.356156 0.150264 N\n0.676537 0.443183 0.963831 N\n0.099453 0.283977 0.458789 N\n0.888889 0.503399 0.003044 N\n0.376389 0.280461 0.640424 N\n0.176537 0.056817 0.036169 N\n0.026598 0.616645 0.224771 N\n0.649846 0.183224 0.155137 N\n0.823463 0.556817 0.463831 N\n0.111111 0.003399 0.496956 N\n0.850154 0.816776 0.655137 N\n0.400547 0.716023 0.958789 N\n0.479329 0.448038 0.374996 O\n0.249418 0.940705 0.784970 O\n0.250582 0.059295 0.284970 O\n0.979329 0.051962 0.625004 O\n0.639291 0.302322 0.413926 O\n0.684811 0.398844 0.309532 O\n0.860709 0.697678 0.913926 O\n0.184811 0.101156 0.690468 O\n0.815189 0.601156 0.809532 O\n0.139291 0.197678 0.586074 O\n0.520671 0.948038 0.125004 O\n0.020671 0.551962 0.874996 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"elements": [
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],
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"energy": -933.69488404,
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"updated_at": "2021-11-28T01:37:29.848000Z",
"spacegroup": 19
},
{
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"id": "mp-1173284",
"created_at": "2022-09-04T14:39:20.176042Z",
"structure_string": "Sr24 Fe12 Mo12 O72\n1.0\n4.883240 -0.003274 -2.815004\n-1.622503 4.598003 -2.810554\n0.303503 0.492886 68.176647\nSr Fe Mo O\n24 12 12 72\ndirect\n0.244050 0.743147 0.957323 Sr\n0.248708 0.748924 0.874758 Sr\n0.748540 0.249228 0.958189 Sr\n0.242696 0.742632 0.790614 Sr\n0.748450 0.248164 0.874741 Sr\n0.250482 0.748594 0.708231 Sr\n0.740633 0.242447 0.790271 Sr\n0.258011 0.761599 0.626690 Sr\n0.751986 0.249657 0.708445 Sr\n0.254513 0.753881 0.542205 Sr\n0.755262 0.256959 0.626204 Sr\n0.250686 0.750065 0.458473 Sr\n0.755456 0.254879 0.542338 Sr\n0.250425 0.750077 0.375019 Sr\n0.750886 0.250191 0.458472 Sr\n0.250786 0.749405 0.291661 Sr\n0.750701 0.250162 0.375042 Sr\n0.249461 0.750132 0.208365 Sr\n0.750725 0.249511 0.291670 Sr\n0.249232 0.749657 0.124908 Sr\n0.749482 0.250180 0.208365 Sr\n0.249417 0.749359 0.041550 Sr\n0.749573 0.249934 0.124960 Sr\n0.746922 0.246791 0.041112 Sr\n0.001602 0.001996 0.916946 Fe\n0.997270 0.997986 0.832837 Fe\n0.000129 0.000573 0.666840 Fe\n0.003686 0.003974 0.583787 Fe\n0.999524 0.999390 0.750034 Fe\n0.000574 0.000120 0.416739 Fe\n0.000615 0.999272 0.333315 Fe\n0.002632 0.001969 0.500365 Fe\n0.995542 0.996316 0.165998 Fe\n0.001268 0.000982 0.250221 Fe\n0.505368 0.505448 0.084230 Fe\n0.491669 0.491329 0.998556 Fe\n0.494023 0.494530 0.915693 Mo\n0.497738 0.498845 0.832999 Mo\n0.496606 0.495989 0.749485 Mo\n0.502678 0.502872 0.667223 Mo\n0.504745 0.505484 0.584039 Mo\n0.502073 0.501293 0.500265 Mo\n0.500601 0.500352 0.416767 Mo\n0.501367 0.499964 0.333441 Mo\n0.499495 0.499324 0.249934 Mo\n0.994734 0.994885 0.082464 Mo\n0.502949 0.503813 0.167240 Mo\n0.002614 0.002252 0.000373 Mo\n0.250246 0.249550 0.957986 O\n0.215112 0.717240 0.916003 O\n0.287514 0.225473 0.916377 O\n0.246404 0.248556 0.874574 O\n0.748566 0.748050 0.958043 O\n0.711022 0.773084 0.916645 O\n0.217937 0.703011 0.832912 O\n0.776813 0.275411 0.916005 O\n0.284091 0.209048 0.833139 O\n0.247872 0.252757 0.791451 O\n0.747910 0.750276 0.874883 O\n0.713493 0.789198 0.833011 O\n0.214404 0.715116 0.750056 O\n0.776103 0.293884 0.832926 O\n0.280419 0.212475 0.749205 O\n0.250239 0.244894 0.709079 O\n0.747368 0.748930 0.790773 O\n0.710775 0.778909 0.749686 O\n0.211457 0.712131 0.666506 O\n0.781024 0.279648 0.749196 O\n0.292996 0.221171 0.667727 O\n0.261459 0.261786 0.626283 O\n0.740639 0.739085 0.707719 O\n0.714510 0.787065 0.667197 O\n0.228623 0.712889 0.584327 O\n0.794471 0.294098 0.667865 O\n0.289683 0.215137 0.583989 O\n0.253969 0.252749 0.542073 O\n0.752032 0.758489 0.625521 O\n0.722201 0.794860 0.584158 O\n0.212763 0.716002 0.500236 O\n0.782945 0.299227 0.584121 O\n0.295981 0.223526 0.500221 O\n0.250062 0.250441 0.458386 O\n0.754969 0.752234 0.542236 O\n0.708338 0.779884 0.500404 O\n0.223081 0.706143 0.416776 O\n0.790966 0.286464 0.500281 O\n0.285372 0.211366 0.416737 O\n0.249959 0.248980 0.374889 O\n0.751043 0.751357 0.458626 O\n0.715167 0.789008 0.416705 O\n0.211957 0.714293 0.333378 O\n0.777787 0.294291 0.416697 O\n0.294523 0.221475 0.333291 O\n0.250001 0.247781 0.291523 O\n0.752062 0.750358 0.375192 O\n0.706406 0.777541 0.333401 O\n0.221799 0.705358 0.249922 O\n0.789632 0.284927 0.333378 O\n0.283927 0.210452 0.249903 O\n0.248272 0.249136 0.208093 O\n0.750174 0.749505 0.291765 O\n0.714831 0.788191 0.249939 O\n0.212637 0.715400 0.166989 O\n0.778512 0.294832 0.250175 O\n0.294690 0.222242 0.166600 O\n0.248694 0.249092 0.124815 O\n0.749715 0.751659 0.208441 O\n0.703938 0.777661 0.166611 O\n0.203746 0.721102 0.083176 O\n0.790347 0.289134 0.166966 O\n0.286846 0.209952 0.082877 O\n0.250231 0.249670 0.041607 O\n0.749481 0.749822 0.124956 O\n0.707835 0.784888 0.082903 O\n0.213766 0.713553 0.000030 O\n0.794468 0.277295 0.083196 O\n0.277638 0.198360 0.999250 O\n0.746859 0.746922 0.041139 O\n0.714893 0.793687 0.999358 O\n0.787751 0.287284 0.000101 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
"Sr",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mo-O-Sr",
"density": 5.4616504431089306,
"density_atomic": 0.07775216043841923,
"volume": 1543.3654746486643,
"volume_molar": 7.7453034437153905,
"formula_full": "Sr24 Fe12 Mo12 O72",
"formula_reduced": "Sr2FeMoO6",
"formula_anonymous": "ABC2D6",
"energy": -932.56988153,
"energy_per_atom": -7.771415679416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -817.60988153,
"band_gap": 0.5493000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.0029515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.177000Z",
"spacegroup": 1
}
]
}