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{
"id": "mp-557814",
"created_at": "2022-09-04T14:42:03.922568Z",
"structure_string": "Si48 O96\n1.0\n13.191978 0.000000 0.000000\n0.000000 13.191978 0.000000\n0.000000 0.000000 13.191978\nSi O\n48 96\ndirect\n0.631609 0.380684 0.889177 Si\n0.119316 0.868391 0.610823 Si\n0.110823 0.631609 0.380684 Si\n0.380684 0.110823 0.631609 Si\n0.868391 0.610823 0.880684 Si\n0.631609 0.380684 0.110823 Si\n0.610823 0.880684 0.868391 Si\n0.119316 0.868391 0.389177 Si\n0.389177 0.880684 0.131609 Si\n0.619316 0.110823 0.368391 Si\n0.119316 0.131609 0.610823 Si\n0.880684 0.868391 0.610823 Si\n0.868391 0.610823 0.119316 Si\n0.380684 0.889177 0.368391 Si\n0.610823 0.880684 0.131609 Si\n0.880684 0.131609 0.389177 Si\n0.389177 0.880684 0.868391 Si\n0.131609 0.389177 0.880684 Si\n0.610823 0.119316 0.131609 Si\n0.631609 0.619316 0.110823 Si\n0.380684 0.110823 0.368391 Si\n0.631609 0.619316 0.889177 Si\n0.368391 0.380684 0.889177 Si\n0.119316 0.131609 0.389177 Si\n0.619316 0.889177 0.368391 Si\n0.389177 0.119316 0.868391 Si\n0.131609 0.389177 0.119316 Si\n0.368391 0.380684 0.110823 Si\n0.368391 0.619316 0.110823 Si\n0.610823 0.119316 0.868391 Si\n0.368391 0.619316 0.889177 Si\n0.868391 0.389177 0.119316 Si\n0.880684 0.868391 0.389177 Si\n0.889177 0.631609 0.380684 Si\n0.110823 0.368391 0.619316 Si\n0.380684 0.889177 0.631609 Si\n0.131609 0.610823 0.119316 Si\n0.389177 0.119316 0.131609 Si\n0.619316 0.110823 0.631609 Si\n0.868391 0.389177 0.880684 Si\n0.889177 0.368391 0.380684 Si\n0.110823 0.631609 0.619316 Si\n0.131609 0.610823 0.880684 Si\n0.880684 0.131609 0.610823 Si\n0.889177 0.368391 0.619316 Si\n0.619316 0.889177 0.631609 Si\n0.110823 0.368391 0.380684 Si\n0.889177 0.631609 0.619316 Si\n0.103705 0.666461 0.000000 O\n0.500000 0.100244 0.912089 O\n0.399756 0.000000 0.587911 O\n0.622007 0.250000 0.122007 O\n0.250000 0.385747 0.885747 O\n0.250000 0.877993 0.377993 O\n0.114253 0.750000 0.385747 O\n0.399756 0.000000 0.412089 O\n0.622007 0.750000 0.122007 O\n0.833539 0.396295 0.500000 O\n0.750000 0.614253 0.885747 O\n0.250000 0.614253 0.114253 O\n0.877993 0.622007 0.250000 O\n0.622007 0.250000 0.877993 O\n0.587911 0.399756 0.000000 O\n0.103705 0.333539 0.000000 O\n0.500000 0.166461 0.603705 O\n0.250000 0.877993 0.622007 O\n0.500000 0.100244 0.087911 O\n0.750000 0.877993 0.377993 O\n0.600244 0.000000 0.412089 O\n0.000000 0.412089 0.600244 O\n0.750000 0.122007 0.622007 O\n0.250000 0.122007 0.377993 O\n0.885747 0.750000 0.614253 O\n0.912089 0.500000 0.100244 O\n0.622007 0.750000 0.877993 O\n0.250000 0.122007 0.622007 O\n0.500000 0.833539 0.603705 O\n0.122007 0.377993 0.750000 O\n0.877993 0.377993 0.250000 O\n0.377993 0.250000 0.877993 O\n0.122007 0.377993 0.250000 O\n0.087911 0.500000 0.100244 O\n0.000000 0.103705 0.333539 O\n0.899756 0.912089 0.500000 O\n0.614253 0.885747 0.750000 O\n0.333539 0.000000 0.896295 O\n0.122007 0.622007 0.750000 O\n0.114253 0.250000 0.614253 O\n0.000000 0.412089 0.399756 O\n0.666461 0.000000 0.896295 O\n0.600244 0.000000 0.587911 O\n0.750000 0.385747 0.885747 O\n0.500000 0.833539 0.396295 O\n0.896295 0.333539 0.000000 O\n0.377993 0.750000 0.877993 O\n0.377993 0.250000 0.122007 O\n0.750000 0.122007 0.377993 O\n0.166461 0.603705 0.500000 O\n0.885747 0.250000 0.385747 O\n0.122007 0.622007 0.250000 O\n0.500000 0.899756 0.912089 O\n0.000000 0.896295 0.333539 O\n0.385747 0.114253 0.750000 O\n0.666461 0.000000 0.103705 O\n0.385747 0.114253 0.250000 O\n0.087911 0.500000 0.899756 O\n0.500000 0.166461 0.396295 O\n0.587911 0.600244 0.000000 O\n0.603705 0.500000 0.166461 O\n0.100244 0.087911 0.500000 O\n0.114253 0.250000 0.385747 O\n0.377993 0.750000 0.122007 O\n0.833539 0.603705 0.500000 O\n0.885747 0.750000 0.385747 O\n0.250000 0.614253 0.885747 O\n0.000000 0.587911 0.600244 O\n0.912089 0.500000 0.899756 O\n0.166461 0.396295 0.500000 O\n0.000000 0.896295 0.666461 O\n0.396295 0.500000 0.833539 O\n0.614253 0.114253 0.750000 O\n0.614253 0.885747 0.250000 O\n0.614253 0.114253 0.250000 O\n0.877993 0.377993 0.750000 O\n0.500000 0.899756 0.087911 O\n0.877993 0.622007 0.750000 O\n0.899756 0.087911 0.500000 O\n0.750000 0.877993 0.622007 O\n0.385747 0.885747 0.750000 O\n0.385747 0.885747 0.250000 O\n0.100244 0.912089 0.500000 O\n0.412089 0.399756 0.000000 O\n0.114253 0.750000 0.614253 O\n0.000000 0.103705 0.666461 O\n0.750000 0.385747 0.114253 O\n0.412089 0.600244 0.000000 O\n0.750000 0.614253 0.114253 O\n0.333539 0.000000 0.103705 O\n0.000000 0.587911 0.399756 O\n0.250000 0.385747 0.114253 O\n0.603705 0.500000 0.833539 O\n0.396295 0.500000 0.166461 O\n0.885747 0.250000 0.614253 O\n0.896295 0.666461 0.000000 O\n",
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"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "O-Si",
"density": 2.0860349747839497,
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"volume": 2295.777288002131,
"volume_molar": 9.60103748747215,
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"updated_at": "2021-11-28T01:35:38.171000Z",
"spacegroup": 223
},
{
"id": "mp-1076821",
"created_at": "2022-09-04T14:46:18.030879Z",
"structure_string": "K4 Na28 V28 Cr4 O80\n1.0\n-0.002383 0.040713 10.891907\n11.189665 -0.002907 -0.002439\n-5.597559 14.591590 -5.388176\nK Na V Cr O\n4 28 28 4 80\ndirect\n0.305723 0.063707 0.111859 K\n0.804670 0.064217 0.112404 K\n0.056741 0.795411 0.113045 K\n0.555572 0.797000 0.114007 K\n0.304082 0.067543 0.607411 Na\n0.301138 0.566059 0.104476 Na\n0.303785 0.567520 0.607552 Na\n0.804294 0.067694 0.607551 Na\n0.803185 0.564833 0.104360 Na\n0.804250 0.567429 0.607678 Na\n0.197545 0.434032 0.393890 Na\n0.196087 0.433403 0.893005 Na\n0.197526 0.933151 0.395120 Na\n0.198371 0.933098 0.893611 Na\n0.697720 0.434010 0.394057 Na\n0.699457 0.434435 0.894152 Na\n0.697550 0.933157 0.395186 Na\n0.697085 0.933422 0.892807 Na\n0.053656 0.290673 0.105084 Na\n0.054223 0.289883 0.607592 Na\n0.054281 0.790092 0.607708 Na\n0.553116 0.290171 0.104634 Na\n0.554412 0.289607 0.607375 Na\n0.554076 0.790157 0.607456 Na\n0.447652 0.211981 0.395141 Na\n0.448153 0.210602 0.893619 Na\n0.447501 0.709686 0.393693 Na\n0.445561 0.710626 0.892939 Na\n0.947616 0.212102 0.395233 Na\n0.949125 0.211842 0.893474 Na\n0.947660 0.709837 0.393880 Na\n0.950457 0.709251 0.893672 Na\n0.006715 0.999844 0.500534 V\n0.006424 0.500618 0.500394 V\n0.506516 0.999652 0.500178 V\n0.502036 0.497297 0.996704 V\n0.506149 0.500239 0.499840 V\n0.253790 0.250315 0.997321 V\n0.256721 0.250644 0.500588 V\n0.256344 0.749737 0.500131 V\n0.755857 0.249389 0.996572 V\n0.756857 0.250737 0.500784 V\n0.750397 0.745040 0.990979 V\n0.756274 0.749670 0.500100 V\n0.110903 0.095850 0.254178 V\n0.104111 0.089649 0.750251 V\n0.104171 0.586245 0.250201 V\n0.103316 0.587314 0.749272 V\n0.611136 0.096035 0.254447 V\n0.603672 0.090190 0.750169 V\n0.604249 0.586164 0.250389 V\n0.602220 0.586135 0.748090 V\n0.353904 0.413502 0.250387 V\n0.354320 0.409561 0.750290 V\n0.361203 0.909395 0.254835 V\n0.354079 0.911552 0.749709 V\n0.853690 0.413753 0.250274 V\n0.854682 0.410218 0.750809 V\n0.861512 0.909422 0.255022 V\n0.853471 0.911683 0.749613 V\n0.001426 0.998829 0.995134 Cr\n0.005889 0.498398 0.997711 Cr\n0.500532 0.997663 0.995143 Cr\n0.245543 0.752160 0.993585 Cr\n0.119015 0.112593 0.489595 O\n0.126186 0.128372 0.986649 O\n0.119017 0.612382 0.489013 O\n0.130673 0.616266 0.982708 O\n0.619039 0.112597 0.489668 O\n0.627169 0.132598 0.987675 O\n0.619041 0.612415 0.488994 O\n0.629874 0.621425 0.985505 O\n0.139765 0.372580 0.008026 O\n0.143704 0.372341 0.511818 O\n0.130982 0.872439 0.003194 O\n0.144352 0.871709 0.511899 O\n0.633962 0.379800 0.006943 O\n0.643726 0.372309 0.511884 O\n0.634520 0.866242 0.000217 O\n0.644272 0.871688 0.511801 O\n0.368887 0.126932 0.489311 O\n0.368966 0.125168 0.985925 O\n0.369010 0.626695 0.489038 O\n0.381259 0.605360 0.986651 O\n0.868958 0.127048 0.489510 O\n0.868007 0.126898 0.986006 O\n0.869084 0.626728 0.489142 O\n0.867761 0.621137 0.985628 O\n0.381043 0.373028 0.007891 O\n0.394196 0.390023 0.511754 O\n0.378771 0.870184 0.001839 O\n0.393700 0.889578 0.511954 O\n0.877626 0.375115 0.007749 O\n0.894261 0.390061 0.511784 O\n0.874485 0.870070 0.000967 O\n0.893717 0.889580 0.511968 O\n0.072580 0.095026 0.140143 O\n0.082845 0.099808 0.641872 O\n0.081467 0.583143 0.138527 O\n0.082385 0.599570 0.641217 O\n0.574699 0.094238 0.140395 O\n0.582879 0.100006 0.641956 O\n0.583340 0.583513 0.139046 O\n0.582292 0.599408 0.640860 O\n0.442376 0.400289 0.357882 O\n0.442672 0.397703 0.857434 O\n0.447217 0.894488 0.361614 O\n0.443960 0.902966 0.857476 O\n0.942126 0.400141 0.357515 O\n0.940997 0.399341 0.858513 O\n0.947491 0.894628 0.361805 O\n0.939541 0.902943 0.857869 O\n0.331167 0.302523 0.139162 O\n0.332736 0.291698 0.641489 O\n0.325052 0.796428 0.142142 O\n0.332656 0.791603 0.641534 O\n0.829103 0.303934 0.137880 O\n0.832889 0.291838 0.642033 O\n0.825165 0.797406 0.141976 O\n0.832603 0.791670 0.641591 O\n0.196879 0.216761 0.361061 O\n0.191067 0.209303 0.857868 O\n0.192215 0.707474 0.357741 O\n0.190825 0.706500 0.856034 O\n0.696999 0.217028 0.361349 O\n0.690393 0.209760 0.858838 O\n0.692376 0.707535 0.357881 O\n0.690399 0.705054 0.855822 O\n0.449951 0.058597 0.263390 O\n0.432860 0.060725 0.749541 O\n0.433040 0.563197 0.251586 O\n0.432511 0.559183 0.749829 O\n0.949902 0.058713 0.263486 O\n0.932895 0.060688 0.749854 O\n0.933183 0.563314 0.251935 O\n0.932581 0.559165 0.749755 O\n0.183178 0.437830 0.252170 O\n0.183054 0.438744 0.749789 O\n0.199690 0.955959 0.263577 O\n0.183284 0.940644 0.750354 O\n0.683500 0.437933 0.252583 O\n0.682739 0.438995 0.749579 O\n0.700218 0.956371 0.264021 O\n0.682612 0.941329 0.750014 O\n",
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"elements": [
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"Na",
"V",
"Cr",
"O"
],
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"density": 3.4638479856378184,
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"volume": 1780.6540210362093,
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"formula_full": "K4 Na28 V28 Cr4 O80",
"formula_reduced": "KNa7V7CrO20",
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"energy": -1057.76387923,
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{
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{
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{
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"nsites": 144,
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"elements": [
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"Ti",
"P",
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"F"
],
"chemical_system": "F-Na-O-P-Ti",
"density": 2.8167451899612064,
"density_atomic": 0.07874301216837658,
"volume": 1828.7337001038782,
"volume_molar": 7.647841496236931,
"formula_full": "Na40 Ti8 P16 O72 F8",
"formula_reduced": "Na5TiP2O9F",
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"energy": -980.10132831,
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"updated_at": "2021-11-28T01:37:27.330000Z",
"spacegroup": 61
},
{
"id": "mp-1247665",
"created_at": "2022-09-04T14:48:22.262510Z",
"structure_string": "Sr12 Ca20 Mn32 O80\n1.0\n11.206355 -0.027349 -0.110679\n-0.035626 15.571196 -0.048932\n-0.108614 -0.032129 11.194855\nSr Ca Mn O\n12 20 32 80\ndirect\n0.004632 0.115358 0.499645 Sr\n0.002909 0.116033 0.001002 Sr\n0.004060 0.618177 0.501353 Sr\n0.511694 0.375468 0.994787 Sr\n0.513130 0.375792 0.495026 Sr\n0.511801 0.875217 0.992640 Sr\n0.234512 0.386097 0.259563 Sr\n0.235722 0.385707 0.757927 Sr\n0.235223 0.883263 0.264112 Sr\n0.233844 0.117685 0.251983 Sr\n0.232353 0.119111 0.753113 Sr\n0.230714 0.621267 0.247207 Sr\n0.001594 0.610982 0.004509 Ca\n0.544377 0.129497 0.484446 Ca\n0.545451 0.129306 0.984590 Ca\n0.544037 0.629650 0.487476 Ca\n0.546365 0.629625 0.985564 Ca\n0.513666 0.873326 0.496997 Ca\n0.957179 0.384231 0.001349 Ca\n0.958365 0.385256 0.499511 Ca\n0.958516 0.883899 0.001721 Ca\n0.957518 0.883559 0.499395 Ca\n0.222286 0.889741 0.766431 Ca\n0.764502 0.375677 0.257408 Ca\n0.761822 0.375795 0.755764 Ca\n0.763075 0.876582 0.256420 Ca\n0.754143 0.873742 0.754067 Ca\n0.231387 0.619211 0.748134 Ca\n0.779119 0.120576 0.251381 Ca\n0.778670 0.120594 0.753919 Ca\n0.778165 0.620246 0.251060 Ca\n0.781702 0.619886 0.755885 Ca\n0.994277 0.995141 0.251514 Mn\n0.991776 0.994126 0.751283 Mn\n0.993333 0.497032 0.250067 Mn\n0.995642 0.496587 0.753050 Mn\n0.511348 0.990030 0.235787 Mn\n0.506076 0.988585 0.734343 Mn\n0.507552 0.494068 0.233374 Mn\n0.508173 0.495800 0.737775 Mn\n0.244315 0.997156 0.016784 Mn\n0.246781 0.995680 0.522320 Mn\n0.240176 0.501885 0.013991 Mn\n0.244227 0.501549 0.521789 Mn\n0.746869 0.001921 0.997201 Mn\n0.743348 0.001301 0.497640 Mn\n0.747135 0.503032 0.998525 Mn\n0.746140 0.503965 0.499054 Mn\n0.265534 0.246518 0.970225 Mn\n0.267281 0.245956 0.470914 Mn\n0.264969 0.743297 0.956268 Mn\n0.268043 0.745428 0.474367 Mn\n0.755316 0.248066 0.003138 Mn\n0.755206 0.247440 0.504121 Mn\n0.759834 0.747228 0.002188 Mn\n0.753007 0.748741 0.505151 Mn\n0.990554 0.252336 0.261455 Mn\n0.989785 0.252560 0.760904 Mn\n0.988644 0.751736 0.260384 Mn\n0.994330 0.751242 0.761356 Mn\n0.519270 0.251511 0.255871 Mn\n0.518451 0.251418 0.755335 Mn\n0.520150 0.750473 0.259771 Mn\n0.516180 0.746150 0.752409 Mn\n0.593431 0.250832 0.102536 O\n0.593128 0.250364 0.601750 O\n0.588547 0.752312 0.105090 O\n0.590508 0.755522 0.595759 O\n0.404647 0.204269 0.361923 O\n0.404358 0.204652 0.863001 O\n0.403645 0.701990 0.361790 O\n0.402388 0.689124 0.856827 O\n0.893913 0.239605 0.408297 O\n0.894346 0.239917 0.907809 O\n0.891180 0.740287 0.407885 O\n0.907252 0.734018 0.915666 O\n0.146156 0.248306 0.334466 O\n0.144598 0.248842 0.834411 O\n0.141820 0.746392 0.340431 O\n0.161831 0.751354 0.802612 O\n0.656976 0.224977 0.357465 O\n0.656898 0.224948 0.857969 O\n0.655338 0.721180 0.355320 O\n0.660167 0.726503 0.857986 O\n0.860794 0.273144 0.143706 O\n0.860602 0.273467 0.644029 O\n0.857524 0.774529 0.146260 O\n0.859603 0.773197 0.645264 O\n0.359865 0.512364 0.146847 O\n0.355299 0.512475 0.662460 O\n0.361903 0.002495 0.154233 O\n0.350507 0.000698 0.667962 O\n0.850012 0.481281 0.137571 O\n0.855733 0.483031 0.644726 O\n0.852826 0.981888 0.135929 O\n0.848641 0.979837 0.637398 O\n0.153386 0.003528 0.376324 O\n0.148225 0.004590 0.873063 O\n0.154264 0.507976 0.373154 O\n0.148943 0.510131 0.864320 O\n0.627548 0.028431 0.349091 O\n0.623845 0.025243 0.849983 O\n0.621925 0.524736 0.354824 O\n0.629482 0.525618 0.855078 O\n0.880294 0.010414 0.386341 O\n0.880213 0.011989 0.885553 O\n0.881231 0.513083 0.385488 O\n0.886678 0.515066 0.891667 O\n0.096236 0.477523 0.116886 O\n0.096313 0.474984 0.619005 O\n0.100617 0.975502 0.121237 O\n0.098285 0.971626 0.621400 O\n0.604936 0.501054 0.094239 O\n0.603824 0.501635 0.596199 O\n0.603793 0.999948 0.093655 O\n0.594151 0.996450 0.586732 O\n0.993186 0.375307 0.288886 O\n0.992315 0.376424 0.791800 O\n0.993507 0.874044 0.289299 O\n0.995521 0.873021 0.793652 O\n0.475051 0.373336 0.269899 O\n0.479655 0.373413 0.769253 O\n0.483116 0.874091 0.287886 O\n0.484065 0.870448 0.774287 O\n0.997552 0.126981 0.227787 O\n0.996525 0.126895 0.725865 O\n0.994827 0.627943 0.218543 O\n0.998849 0.626371 0.726428 O\n0.235714 0.128084 0.031107 O\n0.238740 0.127406 0.533124 O\n0.214708 0.631971 0.028286 O\n0.231245 0.630277 0.541257 O\n0.755689 0.125308 0.037738 O\n0.752795 0.124260 0.540857 O\n0.755096 0.626375 0.040305 O\n0.753875 0.627770 0.542068 O\n0.286469 0.374967 0.499941 O\n0.283468 0.375539 0.993609 O\n0.297998 0.873545 0.493544 O\n0.283658 0.872310 0.985065 O\n0.741879 0.375377 0.468754 O\n0.741395 0.376165 0.965580 O\n0.735547 0.875429 0.465512 O\n0.743625 0.874561 0.964800 O\n",
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.158026440178511,
"density_atomic": 0.07372345704515895,
"volume": 1953.2453546202191,
"volume_molar": 8.168554489124359,
"formula_full": "Sr12 Ca20 Mn32 O80",
"formula_reduced": "Sr3Ca5Mn8O20",
"formula_anonymous": "A3B5C8D20",
"energy": -1110.1757420600002,
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"updated_at": "2021-11-28T01:39:37.892000Z",
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},
{
"id": "mp-1076482",
"created_at": "2022-09-04T14:48:18.854997Z",
"structure_string": "Sr12 Ca20 Mn12 Fe20 O80\n1.0\n0.013830 -0.000755 11.021052\n11.249932 -0.000365 0.014249\n-5.632362 15.507000 -5.518707\nSr Ca Mn Fe O\n12 20 12 20 80\ndirect\n0.308411 0.560561 0.610137 Sr\n0.805932 0.058593 0.608093 Sr\n0.808323 0.560522 0.610184 Sr\n0.195555 0.434025 0.386715 Sr\n0.199406 0.442441 0.893186 Sr\n0.694964 0.936455 0.385984 Sr\n0.058604 0.298303 0.608580 Sr\n0.058522 0.801016 0.610200 Sr\n0.558280 0.299305 0.610517 Sr\n0.449064 0.201123 0.890909 Sr\n0.945011 0.197729 0.385412 Sr\n0.948733 0.201537 0.892197 Sr\n0.304043 0.065296 0.107515 Ca\n0.305673 0.060657 0.603786 Ca\n0.302376 0.566835 0.109208 Ca\n0.804380 0.063380 0.106365 Ca\n0.801890 0.566934 0.106776 Ca\n0.200941 0.932381 0.391818 Ca\n0.201503 0.938603 0.897228 Ca\n0.698004 0.434809 0.393170 Ca\n0.701001 0.439117 0.896435 Ca\n0.700652 0.937472 0.895025 Ca\n0.053720 0.288965 0.107488 Ca\n0.054937 0.790872 0.106233 Ca\n0.552849 0.289480 0.105928 Ca\n0.556831 0.792791 0.106347 Ca\n0.556761 0.795500 0.605562 Ca\n0.446945 0.207125 0.392261 Ca\n0.443737 0.706460 0.391521 Ca\n0.451133 0.708435 0.896237 Ca\n0.944956 0.709166 0.392302 Ca\n0.950358 0.709329 0.896981 Ca\n0.116340 0.094261 0.752723 Mn\n0.113602 0.602740 0.752971 Mn\n0.604317 0.095564 0.246982 Mn\n0.608194 0.094723 0.750185 Mn\n0.613704 0.604645 0.754020 Mn\n0.358900 0.401381 0.247396 Mn\n0.367318 0.404405 0.752676 Mn\n0.354385 0.903979 0.249085 Mn\n0.364775 0.901784 0.751304 Mn\n0.860262 0.409712 0.755094 Mn\n0.859375 0.895103 0.245384 Mn\n0.858249 0.899242 0.751109 Mn\n0.006946 0.000573 0.002510 Fe\n0.004737 0.998987 0.498003 Fe\n0.005794 0.502205 0.004047 Fe\n0.001447 0.498580 0.495635 Fe\n0.505926 0.000156 0.001680 Fe\n0.502092 0.998905 0.498229 Fe\n0.507291 0.502236 0.003581 Fe\n0.502896 0.500458 0.497434 Fe\n0.256204 0.252473 0.003287 Fe\n0.254015 0.247255 0.497016 Fe\n0.256667 0.752870 0.002727 Fe\n0.254008 0.750082 0.498708 Fe\n0.756477 0.252415 0.004196 Fe\n0.751603 0.249222 0.497623 Fe\n0.755740 0.750695 0.000477 Fe\n0.751271 0.746570 0.495268 Fe\n0.108832 0.083318 0.246460 Fe\n0.103456 0.590010 0.247290 Fe\n0.604738 0.587458 0.248018 Fe\n0.851005 0.411653 0.247827 Fe\n0.126812 0.117284 0.489226 O\n0.127490 0.119751 0.992452 O\n0.119293 0.623494 0.486657 O\n0.123668 0.626582 0.993104 O\n0.619566 0.122383 0.488903 O\n0.628463 0.121768 0.994796 O\n0.620718 0.618817 0.484295 O\n0.624771 0.620401 0.988477 O\n0.137134 0.383664 0.018100 O\n0.130946 0.375972 0.504710 O\n0.136359 0.881101 0.013178 O\n0.133258 0.877338 0.502554 O\n0.638603 0.383432 0.018409 O\n0.629397 0.377355 0.502286 O\n0.635404 0.879092 0.012507 O\n0.626395 0.871348 0.503697 O\n0.370632 0.115023 0.486905 O\n0.373962 0.117890 0.992201 O\n0.376590 0.624279 0.489147 O\n0.379725 0.625172 0.995764 O\n0.874703 0.120141 0.493250 O\n0.874352 0.117668 0.993519 O\n0.869639 0.615960 0.483836 O\n0.874250 0.619133 0.990439 O\n0.387744 0.386904 0.017441 O\n0.382688 0.377796 0.505199 O\n0.385421 0.883075 0.011996 O\n0.382767 0.880983 0.509575 O\n0.885623 0.386024 0.017277 O\n0.877153 0.379011 0.501735 O\n0.888126 0.883669 0.014729 O\n0.882469 0.875612 0.504057 O\n0.096326 0.102853 0.140983 O\n0.083077 0.080246 0.635202 O\n0.086706 0.608075 0.141002 O\n0.070159 0.585802 0.634034 O\n0.577456 0.095989 0.135632 O\n0.577844 0.084783 0.634362 O\n0.591806 0.607672 0.142467 O\n0.574756 0.591343 0.635073 O\n0.437646 0.407236 0.361423 O\n0.446256 0.411019 0.868407 O\n0.435798 0.905540 0.362328 O\n0.452679 0.909356 0.866467 O\n0.939897 0.402460 0.356723 O\n0.942821 0.410695 0.868323 O\n0.940511 0.909816 0.362014 O\n0.944102 0.906336 0.866619 O\n0.335169 0.289760 0.136682 O\n0.328272 0.294473 0.635072 O\n0.330600 0.793931 0.137412 O\n0.324172 0.796459 0.634312 O\n0.837619 0.285769 0.142630 O\n0.823084 0.306554 0.636879 O\n0.830288 0.786049 0.133425 O\n0.820221 0.797828 0.632971 O\n0.196642 0.200500 0.357090 O\n0.191642 0.207693 0.867640 O\n0.197053 0.707903 0.356784 O\n0.199998 0.711156 0.867635 O\n0.687601 0.201386 0.361952 O\n0.688658 0.209721 0.866404 O\n0.697354 0.704649 0.356632 O\n0.700498 0.715869 0.867510 O\n0.429021 0.067624 0.249559 O\n0.428002 0.064495 0.743012 O\n0.430041 0.565350 0.248775 O\n0.440803 0.574158 0.758731 O\n0.933633 0.054518 0.239709 O\n0.939108 0.057248 0.750221 O\n0.924831 0.570233 0.248535 O\n0.939908 0.573861 0.760251 O\n0.172659 0.430427 0.240686 O\n0.191419 0.442363 0.751159 O\n0.174510 0.922889 0.247776 O\n0.192813 0.933327 0.760124 O\n0.672087 0.426754 0.247541 O\n0.686467 0.439279 0.759288 O\n0.681965 0.933447 0.241004 O\n0.679836 0.928105 0.751878 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.240014801698223,
"density_atomic": 0.07489936450977965,
"volume": 1922.5797300482816,
"volume_molar": 8.040309553245523,
"formula_full": "Sr12 Ca20 Mn12 Fe20 O80",
"formula_reduced": "Sr3Ca5Mn3(FeO4)5",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1084.92569275,
"energy_per_atom": -7.534206199652778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -964.82969275,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 147.7697567,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:05.986000Z",
"spacegroup": 1
},
{
"id": "mp-1099877",
"created_at": "2022-09-04T14:48:17.641593Z",
"structure_string": "Sr16 Ca16 Ti16 Mn16 O80\n1.0\n-0.000669 -0.012935 11.124294\n11.352260 -0.001329 -0.000617\n-5.677668 15.601305 -5.579580\nSr Ca Ti Mn O\n16 16 16 16 80\ndirect\n0.307577 0.563352 0.614990 Sr\n0.806238 0.062247 0.611859 Sr\n0.808603 0.563360 0.614812 Sr\n0.191121 0.434400 0.382841 Sr\n0.194830 0.438750 0.889690 Sr\n0.691328 0.434189 0.382590 Sr\n0.691524 0.932696 0.382695 Sr\n0.696031 0.936669 0.889519 Sr\n0.058684 0.298133 0.613038 Sr\n0.058722 0.801880 0.614012 Sr\n0.557681 0.300001 0.614043 Sr\n0.557393 0.800075 0.613136 Sr\n0.441126 0.198322 0.382714 Sr\n0.444329 0.199761 0.886643 Sr\n0.941763 0.198287 0.382684 Sr\n0.943738 0.200744 0.888319 Sr\n0.301834 0.068395 0.110535 Ca\n0.302994 0.065043 0.608824 Ca\n0.300805 0.568374 0.113997 Ca\n0.800267 0.067835 0.110196 Ca\n0.801834 0.568668 0.114042 Ca\n0.191372 0.929450 0.385609 Ca\n0.193824 0.934422 0.892493 Ca\n0.692982 0.436087 0.892808 Ca\n0.050892 0.292420 0.110675 Ca\n0.051653 0.794408 0.112812 Ca\n0.550107 0.291961 0.109342 Ca\n0.550626 0.793548 0.110140 Ca\n0.437655 0.705452 0.385604 Ca\n0.440652 0.707357 0.891371 Ca\n0.939543 0.704777 0.385941 Ca\n0.942986 0.707048 0.892818 Ca\n0.003829 0.000600 0.004399 Ti\n0.001972 0.997602 0.497916 Ti\n0.999890 0.502590 0.002840 Ti\n0.997987 0.500142 0.497568 Ti\n0.500722 0.000415 0.003034 Ti\n0.496892 0.998330 0.498052 Ti\n0.502327 0.502653 0.002876 Ti\n0.498203 0.499601 0.497545 Ti\n0.251321 0.251356 0.003220 Ti\n0.248768 0.247341 0.497198 Ti\n0.251822 0.752077 0.003558 Ti\n0.249179 0.749897 0.498144 Ti\n0.751815 0.254327 0.004708 Ti\n0.748444 0.249554 0.498393 Ti\n0.751694 0.748892 0.002010 Ti\n0.748496 0.747417 0.496883 Ti\n0.106395 0.087652 0.245850 Mn\n0.117927 0.093614 0.753282 Mn\n0.105689 0.597349 0.246917 Mn\n0.112739 0.602255 0.754493 Mn\n0.605202 0.089081 0.243800 Mn\n0.608185 0.099659 0.750583 Mn\n0.605212 0.593683 0.245610 Mn\n0.613599 0.596079 0.755861 Mn\n0.355433 0.408251 0.245745 Mn\n0.366372 0.407508 0.753343 Mn\n0.352853 0.899570 0.246089 Mn\n0.359965 0.904138 0.751818 Mn\n0.855639 0.408458 0.246140 Mn\n0.860140 0.410411 0.755888 Mn\n0.859453 0.899491 0.244499 Mn\n0.866918 0.902614 0.752595 Mn\n0.127905 0.117525 0.487084 O\n0.131284 0.120620 0.989650 O\n0.122590 0.623510 0.485462 O\n0.126435 0.626094 0.988298 O\n0.625512 0.122071 0.488877 O\n0.629361 0.125524 0.991149 O\n0.624231 0.621483 0.487445 O\n0.629270 0.620692 0.986641 O\n0.143194 0.380390 0.019551 O\n0.135470 0.375544 0.507931 O\n0.145165 0.882167 0.018432 O\n0.139389 0.878893 0.507293 O\n0.644750 0.383796 0.020005 O\n0.634832 0.376658 0.506527 O\n0.642719 0.878079 0.017058 O\n0.633974 0.873372 0.504872 O\n0.373028 0.113573 0.486571 O\n0.376962 0.113308 0.988782 O\n0.377085 0.619161 0.487587 O\n0.381466 0.619466 0.988108 O\n0.878615 0.117090 0.490894 O\n0.880513 0.116819 0.991062 O\n0.876941 0.617741 0.487767 O\n0.877943 0.614659 0.986782 O\n0.392757 0.388619 0.017397 O\n0.384638 0.380954 0.507608 O\n0.394397 0.887686 0.019401 O\n0.385491 0.883604 0.510143 O\n0.891765 0.388850 0.018413 O\n0.884233 0.381344 0.506705 O\n0.895633 0.886438 0.018755 O\n0.887659 0.879466 0.506399 O\n0.089118 0.095441 0.126779 O\n0.084949 0.079386 0.625097 O\n0.085045 0.598711 0.125602 O\n0.073411 0.584461 0.624578 O\n0.586586 0.096373 0.125127 O\n0.576179 0.082990 0.623376 O\n0.585483 0.598820 0.125481 O\n0.574167 0.581279 0.625927 O\n0.445503 0.414410 0.371839 O\n0.460825 0.411326 0.878010 O\n0.447149 0.908676 0.372244 O\n0.456898 0.908902 0.877606 O\n0.946943 0.414110 0.371684 O\n0.957141 0.411458 0.878631 O\n0.953721 0.909343 0.371933 O\n0.960061 0.907346 0.878566 O\n0.338443 0.281068 0.126382 O\n0.325849 0.285770 0.624912 O\n0.334160 0.776517 0.125648 O\n0.322136 0.787737 0.624483 O\n0.837787 0.281634 0.126813 O\n0.823776 0.295896 0.626483 O\n0.838115 0.775125 0.124233 O\n0.825102 0.790107 0.623592 O\n0.196844 0.207090 0.371866 O\n0.205317 0.216132 0.878318 O\n0.206521 0.713809 0.372511 O\n0.212943 0.722188 0.878794 O\n0.697124 0.203601 0.371942 O\n0.700066 0.220394 0.877804 O\n0.707023 0.704649 0.371691 O\n0.715652 0.716207 0.878090 O\n0.417056 0.067154 0.240046 O\n0.418297 0.071754 0.742261 O\n0.418542 0.583704 0.249388 O\n0.429808 0.584153 0.759965 O\n0.917691 0.069611 0.239374 O\n0.933006 0.070784 0.750405 O\n0.918627 0.583817 0.249667 O\n0.929217 0.583761 0.760679 O\n0.166337 0.421969 0.239854 O\n0.181449 0.432307 0.751641 O\n0.166259 0.914986 0.248744 O\n0.179193 0.923959 0.760512 O\n0.665686 0.418929 0.238976 O\n0.675665 0.424830 0.759805 O\n0.671102 0.917606 0.240090 O\n0.683031 0.933803 0.752252 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.189036981163529,
"density_atomic": 0.0731216426146319,
"volume": 1969.3211866001636,
"volume_molar": 8.235784296775286,
"formula_full": "Sr16 Ca16 Ti16 Mn16 O80",
"formula_reduced": "SrCaTiMnO5",
"formula_anonymous": "ABCDE5",
"energy": -1173.5817760999998,
"energy_per_atom": -8.149873445138887,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1091.9337761,
"band_gap": 0.8357999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.734043,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.166000Z",
"spacegroup": 1
},
{
"id": "mp-1238496",
"created_at": "2022-09-04T14:48:23.005377Z",
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{
"id": "mp-1076885",
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{
"id": "mp-1099704",
"created_at": "2022-09-04T14:48:05.722489Z",
"structure_string": "La28 Sm4 Mn28 Fe4 O80\n1.0\n-0.000779 0.002265 11.407891\n11.854325 0.002326 -0.000630\n-5.923710 15.759674 -5.700065\nLa Sm Mn Fe O\n28 4 28 4 80\ndirect\n0.296010 0.062468 0.110162 La\n0.298773 0.064526 0.611133 La\n0.298750 0.564976 0.611877 La\n0.798659 0.064940 0.611709 La\n0.802608 0.565477 0.109530 La\n0.798949 0.565047 0.612118 La\n0.187042 0.433726 0.387788 La\n0.183872 0.436572 0.891145 La\n0.186127 0.934495 0.386530 La\n0.188094 0.934600 0.888864 La\n0.686791 0.435256 0.387734 La\n0.686244 0.934685 0.387585 La\n0.686704 0.936895 0.891005 La\n0.047151 0.294248 0.111232 La\n0.048859 0.297646 0.612219 La\n0.048424 0.796613 0.611407 La\n0.548867 0.294670 0.110549 La\n0.548802 0.298537 0.613602 La\n0.550057 0.796849 0.111067 La\n0.548896 0.796320 0.611682 La\n0.436996 0.202754 0.387667 La\n0.440334 0.205748 0.888896 La\n0.435832 0.702047 0.386142 La\n0.438544 0.704108 0.889546 La\n0.935250 0.202129 0.386542 La\n0.934845 0.205067 0.889777 La\n0.935933 0.702895 0.387117 La\n0.934054 0.704062 0.890259 La\n0.292336 0.566320 0.109985 Sm\n0.797340 0.066262 0.109850 Sm\n0.689884 0.434469 0.891398 Sm\n0.046708 0.794104 0.110386 Sm\n0.001282 0.000044 0.499497 Mn\n0.001405 0.499860 0.499663 Mn\n0.501120 0.999747 0.499504 Mn\n0.503112 0.502084 0.001595 Mn\n0.501389 0.499906 0.499812 Mn\n0.252603 0.250851 0.001292 Mn\n0.250945 0.249475 0.499362 Mn\n0.251521 0.750052 0.001149 Mn\n0.251452 0.749643 0.499517 Mn\n0.752390 0.250134 0.000952 Mn\n0.751236 0.250201 0.500124 Mn\n0.750852 0.749709 0.499402 Mn\n0.103829 0.096155 0.247271 Mn\n0.108726 0.100589 0.751161 Mn\n0.109096 0.598764 0.248964 Mn\n0.107948 0.598964 0.751095 Mn\n0.608214 0.098274 0.248514 Mn\n0.608417 0.100551 0.750610 Mn\n0.604085 0.598593 0.246441 Mn\n0.608487 0.598866 0.752425 Mn\n0.357218 0.400998 0.247705 Mn\n0.359919 0.401326 0.751972 Mn\n0.354740 0.897467 0.247179 Mn\n0.358357 0.901697 0.750688 Mn\n0.856931 0.400162 0.248841 Mn\n0.856141 0.401253 0.751514 Mn\n0.858259 0.901067 0.247309 Mn\n0.857977 0.901468 0.751379 Mn\n0.003010 0.998594 0.001666 Fe\n0.002969 0.501408 0.001652 Fe\n0.504011 0.999936 0.000299 Fe\n0.754495 0.751793 0.000846 Fe\n0.109531 0.116304 0.472933 O\n0.110211 0.115272 0.976668 O\n0.109495 0.617112 0.473633 O\n0.110202 0.618921 0.979947 O\n0.609660 0.116195 0.472920 O\n0.609593 0.118899 0.975671 O\n0.609877 0.617490 0.474682 O\n0.615595 0.619494 0.974189 O\n0.135448 0.386075 0.026301 O\n0.136140 0.383213 0.525906 O\n0.132056 0.880114 0.028442 O\n0.135690 0.882750 0.524594 O\n0.636029 0.383423 0.023898 O\n0.635498 0.382923 0.525920 O\n0.639710 0.889249 0.025823 O\n0.636321 0.883492 0.525669 O\n0.359604 0.106650 0.473694 O\n0.363906 0.106504 0.975734 O\n0.360067 0.606986 0.474067 O\n0.359165 0.605477 0.973172 O\n0.860135 0.107597 0.474338 O\n0.861517 0.105964 0.977628 O\n0.860070 0.607371 0.474036 O\n0.859602 0.604590 0.974096 O\n0.384979 0.399488 0.030596 O\n0.385424 0.391585 0.524387 O\n0.387719 0.891541 0.025504 O\n0.386529 0.892456 0.526157 O\n0.885833 0.391013 0.021762 O\n0.885967 0.392817 0.525704 O\n0.888266 0.892979 0.029656 O\n0.885264 0.891632 0.524203 O\n0.104489 0.121859 0.140694 O\n0.104320 0.121411 0.641121 O\n0.106937 0.623087 0.140766 O\n0.104161 0.621311 0.641484 O\n0.612866 0.121166 0.141342 O\n0.604118 0.122389 0.640915 O\n0.612795 0.623570 0.140778 O\n0.604835 0.620127 0.642471 O\n0.462774 0.379411 0.357760 O\n0.474306 0.379899 0.859219 O\n0.460473 0.878141 0.357981 O\n0.461058 0.879400 0.859995 O\n0.962659 0.378308 0.358532 O\n0.962336 0.379533 0.860253 O\n0.962904 0.878490 0.357039 O\n0.962129 0.879238 0.860850 O\n0.356155 0.266568 0.140944 O\n0.355012 0.270288 0.641551 O\n0.358176 0.764929 0.140435 O\n0.354322 0.770064 0.641296 O\n0.853913 0.268014 0.140234 O\n0.853180 0.270628 0.641804 O\n0.861913 0.769761 0.140324 O\n0.854713 0.770367 0.641590 O\n0.211110 0.227343 0.356994 O\n0.216471 0.231577 0.860546 O\n0.214336 0.730315 0.358492 O\n0.212481 0.730597 0.860143 O\n0.712778 0.230266 0.358349 O\n0.713956 0.231964 0.859862 O\n0.709829 0.728624 0.357423 O\n0.711917 0.732373 0.860868 O\n0.422738 0.066427 0.249110 O\n0.422996 0.070056 0.750562 O\n0.415521 0.569204 0.243724 O\n0.421948 0.569351 0.750082 O\n0.915870 0.069852 0.244433 O\n0.923069 0.069819 0.750848 O\n0.924384 0.567892 0.249376 O\n0.921982 0.568802 0.750973 O\n0.172837 0.430457 0.249729 O\n0.173673 0.430954 0.751430 O\n0.166051 0.925171 0.244031 O\n0.172479 0.931639 0.750368 O\n0.671498 0.431734 0.249251 O\n0.672505 0.431392 0.756377 O\n0.673797 0.930514 0.249560 O\n0.672258 0.931994 0.750263 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 5.867988877316113,
"density_atomic": 0.06755692200792025,
"volume": 2131.5358325993257,
"volume_molar": 8.91417279090065,
"formula_full": "La28 Sm4 Mn28 Fe4 O80",
"formula_reduced": "La7SmMn7FeO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1261.3592584,
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"formation_energy": null,
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"energy_uncorrected": -1150.6712584,
"band_gap": 0.0013000000000005,
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"is_magnetic": true,
"total_magnetization": 155.6710409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.983000Z",
"spacegroup": 1
},
{
"id": "mp-1076879",
"created_at": "2022-09-04T14:48:06.722250Z",
"structure_string": "La20 Sm12 V8 Cr24 O80\n1.0\n0.003303 -0.103045 11.125574\n11.305432 0.002916 0.003042\n-5.651373 16.010299 -5.715066\nLa Sm V Cr O\n20 12 8 24 80\ndirect\n0.314133 0.056863 0.625190 La\n0.299684 0.560384 0.618821 La\n0.815703 0.060373 0.621107 La\n0.812358 0.561245 0.619188 La\n0.187576 0.436902 0.378885 La\n0.199355 0.437191 0.879159 La\n0.189708 0.940124 0.380703 La\n0.688303 0.434710 0.380786 La\n0.687129 0.941153 0.381165 La\n0.051412 0.311449 0.121429 La\n0.068821 0.305479 0.621461 La\n0.062178 0.818907 0.623470 La\n0.547017 0.311431 0.625045 La\n0.442885 0.188755 0.379284 La\n0.449267 0.182191 0.873770 La\n0.443035 0.692447 0.381126 La\n0.431738 0.674441 0.874795 La\n0.927301 0.192469 0.378410 La\n0.956397 0.186906 0.878085 La\n0.942997 0.689431 0.380197 La\n0.296031 0.060797 0.112061 Sm\n0.291675 0.562580 0.114988 Sm\n0.790778 0.058424 0.116803 Sm\n0.801054 0.563080 0.119427 Sm\n0.196647 0.943329 0.880974 Sm\n0.713173 0.436688 0.885647 Sm\n0.700940 0.940374 0.876855 Sm\n0.044816 0.807633 0.117840 Sm\n0.548358 0.305924 0.115430 Sm\n0.540043 0.811101 0.121519 Sm\n0.557866 0.819141 0.624789 Sm\n0.951840 0.698826 0.885555 Sm\n0.114338 0.635311 0.750854 V\n0.625518 0.126753 0.751694 V\n0.610262 0.622288 0.752130 V\n0.372026 0.390214 0.245639 V\n0.365409 0.363311 0.751668 V\n0.375546 0.856947 0.752440 V\n0.860843 0.380888 0.751649 V\n0.854212 0.884121 0.248071 V\n0.002473 0.000916 0.000751 Cr\n0.001370 0.997658 0.497788 Cr\n0.000508 0.503381 0.001129 Cr\n0.999450 0.501810 0.499230 Cr\n0.506256 0.990338 0.997197 Cr\n0.500937 -0.000400 0.501489 Cr\n0.504631 0.500709 0.001417 Cr\n0.502588 0.501277 0.504165 Cr\n0.258055 0.250665 0.000992 Cr\n0.248738 0.248023 0.498446 Cr\n0.250180 0.751595 0.000893 Cr\n0.253053 0.748096 0.499023 Cr\n0.752627 0.248289 0.000524 Cr\n0.752871 0.251068 0.506259 Cr\n0.747154 0.750037 0.998669 Cr\n0.750427 0.750035 0.500215 Cr\n0.120167 0.125943 0.247875 Cr\n0.135848 0.137032 0.750717 Cr\n0.119785 0.631247 0.249220 Cr\n0.609956 0.129067 0.242577 Cr\n0.621647 0.630374 0.247241 Cr\n0.362985 0.876421 0.248613 Cr\n0.860405 0.372332 0.246487 Cr\n0.880977 0.868848 0.750125 Cr\n0.108066 0.113132 0.471227 O\n0.132965 0.095336 0.978603 O\n0.116262 0.612286 0.477042 O\n0.123937 0.602306 0.972979 O\n0.614648 0.109871 0.478739 O\n0.636499 0.092815 0.976890 O\n0.618507 0.613793 0.478907 O\n0.618319 0.591213 0.960568 O\n0.123403 0.382681 0.027429 O\n0.133023 0.383625 0.521515 O\n0.121165 0.869534 0.024528 O\n0.137840 0.882326 0.523228 O\n0.628160 0.373442 0.027696 O\n0.640851 0.387460 0.540023 O\n0.630521 0.874324 0.039308 O\n0.635640 0.882522 0.528065 O\n0.363560 0.112796 0.477586 O\n0.375668 0.099768 0.960327 O\n0.360558 0.609364 0.470799 O\n0.378347 0.628114 0.981318 O\n0.864428 0.108692 0.476839 O\n0.876751 0.123160 0.970781 O\n0.864007 0.615098 0.473919 O\n0.876569 0.625911 0.973106 O\n0.384934 0.411396 0.034180 O\n0.382965 0.391972 0.528851 O\n0.374105 0.900994 0.024652 O\n0.390087 0.885384 0.525079 O\n0.870210 0.406950 0.024953 O\n0.884323 0.394312 0.522290 O\n0.874270 0.909204 0.027418 O\n0.885957 0.888344 0.522120 O\n0.089010 0.105604 0.124129 O\n0.076091 0.093529 0.623471 O\n0.084450 0.610358 0.124499 O\n0.068715 0.606949 0.622787 O\n0.575095 0.106539 0.118907 O\n0.566194 0.102118 0.624241 O\n0.595658 0.615281 0.123806 O\n0.595567 0.629246 0.643905 O\n0.452041 0.384101 0.363797 O\n0.417299 0.395315 0.880572 O\n0.437715 0.899103 0.375644 O\n0.473643 0.878106 0.878341 O\n0.940650 0.400067 0.373931 O\n0.925656 0.394675 0.878064 O\n0.937248 0.895650 0.373027 O\n0.948807 0.900313 0.875698 O\n0.341330 0.266758 0.125777 O\n0.314377 0.266697 0.621931 O\n0.330087 0.768980 0.124606 O\n0.329526 0.769363 0.622283 O\n0.832481 0.263141 0.123478 O\n0.870189 0.274600 0.643279 O\n0.856693 0.766265 0.138517 O\n0.828179 0.774731 0.624892 O\n0.198525 0.227537 0.374297 O\n0.173893 0.228921 0.874943 O\n0.183794 0.729240 0.375410 O\n0.189128 0.737499 0.878847 O\n0.689397 0.220805 0.367209 O\n0.676722 0.232129 0.878998 O\n0.679086 0.727957 0.374916 O\n0.726630 0.734587 0.856084 O\n0.414614 0.067449 0.242601 O\n0.461576 0.023904 0.748387 O\n0.425498 0.567432 0.242451 O\n0.451244 0.530622 0.743733 O\n0.921260 0.057129 0.246306 O\n0.958464 0.049370 0.746405 O\n0.924251 0.559694 0.245802 O\n0.942471 0.556688 0.756930 O\n0.192708 0.444431 0.250752 O\n0.203887 0.470839 0.752252 O\n0.167690 0.933816 0.246734 O\n0.209478 0.950589 0.755833 O\n0.660079 0.432814 0.245219 O\n0.694400 0.462014 0.758378 O\n0.676035 0.942912 0.248483 O\n0.706462 0.950663 0.749330 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-La-O-Sm-V",
"density": 6.219138166340873,
"density_atomic": 0.07173840035034036,
"volume": 2007.2931553639917,
"volume_molar": 8.39458467235174,
"formula_full": "La20 Sm12 V8 Cr24 O80",
"formula_reduced": "La5Sm3V2Cr6O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1266.68980321,
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"updated_at": "2021-11-28T01:38:30.518000Z",
"spacegroup": 1
}
]
}