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{
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{
"id": "mp-1182704",
"created_at": "2022-09-04T14:44:14.878232Z",
"structure_string": "Ca12 Zn24 P24 O120\n1.0\n16.696070 0.000000 0.000000\n0.000000 22.805522 0.000000\n0.000000 0.000000 6.716860\nCa Zn P O\n12 24 24 120\ndirect\n0.737932 0.544988 0.256324 Ca\n0.262068 0.455012 0.756324 Ca\n0.737932 0.955012 0.756324 Ca\n0.262068 0.044988 0.256324 Ca\n0.754267 0.620779 0.752060 Ca\n0.245733 0.379221 0.252060 Ca\n0.754267 0.879221 0.252060 Ca\n0.245733 0.120779 0.752060 Ca\n0.757635 0.288641 0.766842 Ca\n0.242365 0.711359 0.266842 Ca\n0.757635 0.211359 0.266842 Ca\n0.242365 0.788641 0.766842 Ca\n0.541157 0.419729 0.199590 Zn\n0.458843 0.580271 0.699590 Zn\n0.541157 0.080271 0.699590 Zn\n0.458843 0.919729 0.199590 Zn\n0.972266 0.417014 0.321922 Zn\n0.027734 0.582986 0.821922 Zn\n0.972266 0.082986 0.821922 Zn\n0.027734 0.917014 0.321922 Zn\n0.463617 0.585739 0.201197 Zn\n0.536383 0.414261 0.701197 Zn\n0.463617 0.914261 0.701197 Zn\n0.536383 0.085739 0.201197 Zn\n0.031218 0.584356 0.319963 Zn\n0.968782 0.415644 0.819963 Zn\n0.031218 0.915644 0.819963 Zn\n0.968782 0.084356 0.319963 Zn\n0.474214 0.248766 0.191933 Zn\n0.525786 0.751234 0.691933 Zn\n0.474214 0.251234 0.691933 Zn\n0.525786 0.748766 0.191933 Zn\n0.956982 0.745816 0.813534 Zn\n0.043018 0.254184 0.313534 Zn\n0.956982 0.754184 0.313534 Zn\n0.043018 0.245816 0.813534 Zn\n0.599505 0.525196 0.942427 P\n0.400495 0.474804 0.442427 P\n0.599505 0.974804 0.442427 P\n0.400495 0.025196 0.942427 P\n0.897559 0.520579 0.564488 P\n0.102441 0.479421 0.064488 P\n0.897559 0.979421 0.064488 P\n0.102441 0.020579 0.564488 P\n0.595543 0.644740 0.452434 P\n0.404457 0.355260 0.952434 P\n0.595543 0.855260 0.952434 P\n0.404457 0.144740 0.452434 P\n0.891902 0.643370 0.071912 P\n0.108098 0.356629 0.571912 P\n0.891902 0.856630 0.571912 P\n0.108098 0.143371 0.071912 P\n0.609151 0.312265 0.447311 P\n0.390849 0.687735 0.947311 P\n0.609151 0.187735 0.947311 P\n0.390849 0.812265 0.447311 P\n0.906704 0.308900 0.068267 P\n0.093296 0.691100 0.568267 P\n0.906704 0.191100 0.568267 P\n0.093296 0.808900 0.068267 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O\n0.406797 0.317562 0.143670 O\n0.593203 0.817562 0.143670 O\n0.406797 0.182438 0.643670 O\n0.589042 0.679769 0.257615 O\n0.410958 0.320231 0.757615 O\n0.589042 0.820231 0.757615 O\n0.410958 0.179769 0.257615 O\n0.522149 0.599944 0.456287 O\n0.477851 0.400056 0.956287 O\n0.522149 0.900056 0.956287 O\n0.477851 0.099944 0.456287 O\n0.674421 0.609349 0.458496 O\n0.325579 0.390651 0.958496 O\n0.674421 0.890651 0.958496 O\n0.325579 0.109349 0.458496 O\n0.895249 0.683756 0.253531 O\n0.104751 0.316244 0.753531 O\n0.895249 0.816244 0.753531 O\n0.104751 0.183756 0.253531 O\n0.888885 0.676867 0.868110 O\n0.111115 0.323133 0.368110 O\n0.888885 0.823133 0.368110 O\n0.111115 0.176867 0.868110 O\n0.968955 0.602599 0.072164 O\n0.031045 0.397401 0.572164 O\n0.968955 0.897401 0.572164 O\n0.031045 0.102599 0.072164 O\n0.816329 0.604812 0.072223 O\n0.183671 0.395188 0.572223 O\n0.816329 0.895188 0.572223 O\n0.183671 0.104812 0.072223 O\n0.605874 0.346656 0.647606 O\n0.394126 0.653344 0.147606 O\n0.605874 0.153344 0.147606 O\n0.394126 0.846656 0.647606 O\n0.606899 0.351531 0.261425 O\n0.393101 0.648469 0.761425 O\n0.606899 0.148469 0.761425 O\n0.393101 0.851531 0.261425 O\n0.534668 0.268900 0.441253 O\n0.465332 0.731100 0.941253 O\n0.534668 0.231100 0.941253 O\n0.465332 0.768900 0.441253 O\n0.686966 0.275825 0.454993 O\n0.313034 0.724175 0.954993 O\n0.686966 0.224175 0.954993 O\n0.313034 0.775825 0.454993 O\n0.902916 0.345325 0.872169 O\n0.097084 0.654675 0.372169 O\n0.902916 0.154675 0.372169 O\n0.097084 0.845325 0.872169 O\n0.914119 0.345574 0.258473 O\n0.085881 0.654426 0.758473 O\n0.914119 0.154426 0.758473 O\n0.085881 0.845574 0.258473 O\n0.829437 0.271875 0.070407 O\n0.170563 0.728125 0.570407 O\n0.829437 0.228125 0.570407 O\n0.170563 0.771875 0.070407 O\n0.982459 0.266730 0.059834 O\n0.017541 0.733270 0.559834 O\n0.982459 0.233270 0.559834 O\n0.017541 0.766730 0.059834 O\n0.730601 0.436593 0.502257 O\n0.269399 0.563407 0.002257 O\n0.730601 0.063407 0.002257 O\n0.269399 0.936593 0.502257 O\n0.783070 0.438681 0.067156 O\n0.216930 0.561319 0.567156 O\n0.783070 0.061319 0.567156 O\n0.216930 0.938681 0.067156 O\n0.719430 0.727542 0.965475 O\n0.280570 0.272458 0.465475 O\n0.719430 0.772458 0.465475 O\n0.280570 0.227542 0.965475 O\n0.763743 0.732529 0.521783 O\n0.236257 0.267471 0.021784 O\n0.763743 0.767471 0.021784 O\n0.236257 0.232529 0.521783 O\n0.743346 0.397601 0.000722 O\n0.256654 0.602399 0.500722 O\n0.743346 0.102399 0.500722 O\n0.256654 0.897601 0.000722 O\n0.779979 0.399006 0.550383 O\n0.220021 0.600994 0.050383 O\n0.779979 0.100994 0.050383 O\n0.220021 0.899006 0.550383 O\n",
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"elements": [
"Ca",
"Zn",
"P",
"O"
],
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"density_atomic": 0.0703804330173444,
"volume": 2557.529021676255,
"volume_molar": 8.556555425733055,
"formula_full": "Ca12 Zn24 P24 O120",
"formula_reduced": "CaZn2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -1147.26666052,
"energy_per_atom": -6.373703669555555,
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"updated_at": "2021-11-28T01:36:36.487000Z",
"spacegroup": 29
},
{
"id": "mp-887315",
"created_at": "2022-09-04T14:43:09.278089Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n6.834954 7.056282 0.000000\n-6.834954 7.056282 0.000000\n0.000000 0.827776 9.851649\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.955700 0.519093 0.747857 Li\n0.264652 0.359439 0.700070 Li\n0.934790 0.772780 0.613459 Li\n0.451248 0.849386 0.522843 Li\n0.150614 0.548752 0.477157 Li\n0.227220 0.065210 0.386541 Li\n0.640561 0.735348 0.299930 Li\n0.480907 0.044300 0.252143 Li\n0.767992 0.952408 0.105121 Li\n0.526428 0.167865 0.979002 Li\n0.832135 0.473572 0.020998 Li\n0.047592 0.232008 0.894879 Li\n0.032708 0.759276 0.221211 Mn\n0.468498 0.531502 0.000000 Mn\n0.255316 0.744684 0.000000 Mn\n0.240724 0.967292 0.778789 Mn\n0.742190 0.023302 0.720155 V\n0.750693 0.249307 0.500000 V\n0.534597 0.465403 0.500000 V\n0.976698 0.257810 0.279845 V\n0.329426 0.644506 0.697773 P\n0.046562 0.167558 0.602567 P\n0.446721 0.144315 0.577342 P\n0.855685 0.553279 0.422658 P\n0.832442 0.953438 0.397433 P\n0.355494 0.670574 0.302227 P\n0.655838 0.323882 0.201932 P\n0.175482 0.049351 0.104221 P\n0.156562 0.451671 0.072677 P\n0.548329 0.843438 0.927323 P\n0.950649 0.824518 0.895779 P\n0.676118 0.344162 0.798068 P\n0.379673 0.093330 0.717331 O\n0.093965 0.274722 0.694344 O\n0.672278 0.377839 0.637083 O\n0.885518 0.164415 0.628047 O\n0.307920 0.798750 0.660267 O\n0.109283 0.024275 0.636752 O\n0.216481 0.553752 0.655168 O\n0.469453 0.602052 0.629135 O\n0.606671 0.118575 0.581210 O\n0.411214 0.299317 0.564359 O\n0.800844 0.916908 0.551758 O\n0.940188 0.596697 0.537709 O\n0.881425 0.393329 0.418790 O\n0.403303 0.059812 0.462291 O\n0.083092 0.199156 0.448242 O\n0.700683 0.588786 0.435641 O\n0.835585 0.114482 0.371953 O\n0.622161 0.327722 0.362917 O\n0.975725 0.890717 0.363248 O\n0.397948 0.530547 0.370865 O\n0.446248 0.783519 0.344832 O\n0.725278 0.906035 0.305656 O\n0.201250 0.692080 0.339733 O\n0.906670 0.620327 0.282669 O\n0.110815 0.393975 0.216823 O\n0.814584 0.318063 0.173002 O\n0.588190 0.198302 0.156614 O\n0.292401 0.083952 0.189523 O\n0.611897 0.461380 0.133240 O\n0.037466 0.116364 0.152012 O\n0.379896 0.664819 0.143463 O\n0.160798 0.886829 0.128102 O\n0.912212 0.805631 0.050161 O\n0.310941 0.415753 0.047158 O\n0.594529 0.934018 0.035379 O\n0.128950 0.613761 0.075545 O\n0.065982 0.405471 0.964621 O\n0.584247 0.689059 0.952842 O\n0.194369 0.087788 0.949839 O\n0.386239 0.871050 0.924455 O\n0.538620 0.388103 0.866760 O\n0.801698 0.411810 0.843386 O\n0.883636 0.962534 0.847988 O\n0.681937 0.185416 0.826998 O\n0.113171 0.839203 0.871898 O\n0.916048 0.707599 0.810477 O\n0.335181 0.620104 0.856537 O\n0.606025 0.889185 0.783177 O\n",
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"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.877077441585519,
"density_atomic": 0.08418593434644883,
"volume": 950.2775091950333,
"volume_molar": 7.153381151793357,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -606.22560126,
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"updated_at": "2021-11-28T01:35:54.170000Z",
"spacegroup": 5
},
{
"id": "mp-759554",
"created_at": "2022-09-04T14:48:20.619596Z",
"structure_string": "V12 O8 F20\n1.0\n4.921944 0.000000 0.000000\n0.000000 5.113297 0.000000\n0.000000 0.000000 16.815323\nV O F\n12 8 20\ndirect\n0.448527 0.059348 0.750000 V\n0.048723 0.122750 0.597539 V\n0.048723 0.122750 0.902461 V\n0.548723 0.377250 0.097539 V\n0.548723 0.377250 0.402461 V\n0.948527 0.440652 0.250000 V\n0.051473 0.559348 0.750000 V\n0.451277 0.622750 0.902461 V\n0.451277 0.622750 0.597539 V\n0.951277 0.877250 0.097539 V\n0.951277 0.877250 0.402461 V\n0.551473 0.940652 0.250000 V\n0.786141 0.160381 0.172968 O\n0.786141 0.160381 0.327032 O\n0.286141 0.339619 0.827032 O\n0.286141 0.339619 0.672968 O\n0.713859 0.660381 0.327032 O\n0.713859 0.660381 0.172968 O\n0.213859 0.839619 0.672968 O\n0.213859 0.839619 0.827032 O\n0.316712 0.050138 0.113523 F\n0.316712 0.050138 0.386477 F\n0.824853 0.170597 0.025736 F\n0.824853 0.170597 0.474264 F\n0.820430 0.222872 0.750000 F\n0.320430 0.277128 0.250000 F\n0.324853 0.329403 0.525736 F\n0.324853 0.329403 0.974264 F\n0.816712 0.449862 0.613523 F\n0.816712 0.449862 0.886477 F\n0.183288 0.550138 0.386477 F\n0.183288 0.550138 0.113523 F\n0.675147 0.670597 0.025736 F\n0.675147 0.670597 0.474264 F\n0.679570 0.722872 0.750000 F\n0.179570 0.777128 0.250000 F\n0.175147 0.829403 0.974264 F\n0.175147 0.829403 0.525736 F\n0.683288 0.949862 0.886477 F\n0.683288 0.949862 0.613523 F\n",
"nsites": 40,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.391750608287662,
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"formula_full": "V12 O8 F20",
"formula_reduced": "V3O2F5",
"formula_anonymous": "A2B3C5",
"energy": -303.08076475,
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"updated_at": "2021-11-28T01:39:35.626000Z",
"spacegroup": 62
},
{
"id": "mp-1228747",
"created_at": "2022-09-04T14:39:44.581052Z",
"structure_string": "Ba12 La4 Co8 O30\n1.0\n10.310900 6.014732 0.000000\n-10.310900 6.014732 0.000000\n0.000000 0.155598 7.133073\nBa La Co O\n12 4 8 30\ndirect\n0.000332 0.001278 0.503291 Ba\n0.001278 0.000332 0.003291 Ba\n0.334230 0.665365 0.025734 Ba\n0.665365 0.334230 0.525734 Ba\n0.521683 0.046821 0.173123 Ba\n0.046821 0.521683 0.673123 Ba\n0.819698 0.646471 0.837503 Ba\n0.353552 0.176623 0.839374 Ba\n0.819355 0.176503 0.835866 Ba\n0.176623 0.353552 0.339374 Ba\n0.646471 0.819698 0.337503 Ba\n0.176503 0.819355 0.335866 Ba\n0.951701 0.475453 0.179060 La\n0.523486 0.478014 0.169467 La\n0.475453 0.951701 0.679060 La\n0.478014 0.523486 0.669467 La\n0.662743 0.330147 0.988015 Co\n0.330147 0.662743 0.488015 Co\n0.169226 0.816225 0.838109 Co\n0.175085 0.354093 0.844737 Co\n0.649205 0.823076 0.837551 Co\n0.816225 0.169226 0.338109 Co\n0.823076 0.649205 0.337551 Co\n0.354093 0.175085 0.344737 Co\n0.415640 0.586443 0.338455 O\n0.410241 0.817841 0.347909 O\n0.164727 0.581913 0.321549 O\n0.586443 0.415640 0.838455 O\n0.581913 0.164727 0.821549 O\n0.817841 0.410241 0.847909 O\n0.928367 0.325277 0.457496 O\n0.664926 0.603851 0.470059 O\n0.392084 0.071519 0.487235 O\n0.928361 0.605473 0.461497 O\n0.676096 0.067104 0.486297 O\n0.400719 0.333714 0.472029 O\n0.067104 0.676096 0.986297 O\n0.333714 0.400719 0.972029 O\n0.605473 0.928361 0.961497 O\n0.071519 0.392084 0.987235 O\n0.325277 0.928367 0.957496 O\n0.603851 0.664926 0.970059 O\n0.103056 0.198138 0.738730 O\n0.812359 0.898299 0.743003 O\n0.097881 0.904178 0.735654 O\n0.898299 0.812359 0.243003 O\n0.198138 0.103056 0.238730 O\n0.904178 0.097881 0.235654 O\n0.758280 0.259105 0.161019 O\n0.751146 0.508792 0.166522 O\n0.501995 0.262110 0.160316 O\n0.259105 0.758280 0.661019 O\n0.262110 0.501995 0.660316 O\n0.508792 0.751146 0.666522 O\n",
"nsites": 54,
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"La",
"Co",
"O"
],
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"volume": 884.7478588765871,
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"formula_full": "Ba12 La4 Co8 O30",
"formula_reduced": "Ba6La2Co4O15",
"formula_anonymous": "A2B4C6D15",
"energy": -385.48280876,
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},
{
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"structure_string": "Li8 Fe6 P8 H4 O32\n1.0\n9.480400 0.000000 0.000000\n0.000000 8.690091 0.000000\n0.000000 4.055404 8.319312\nLi Fe P H O\n8 6 8 4 32\ndirect\n0.345846 0.418899 0.033920 Li\n0.979774 0.283008 0.311364 Li\n0.154154 0.918899 0.033920 Li\n0.520226 0.783008 0.311364 Li\n0.479774 0.216992 0.688636 Li\n0.845846 0.081101 0.966080 Li\n0.020226 0.716992 0.688636 Li\n0.654154 0.581101 0.966080 Li\n0.632605 0.393709 0.375978 Fe\n0.132605 0.106291 0.624022 Fe\n0.000000 0.500000 0.500000 Fe\n0.867395 0.893709 0.375978 Fe\n0.367395 0.606291 0.624022 Fe\n0.500000 0.000000 0.500000 Fe\n0.684756 0.190387 0.169991 P\n0.815244 0.690387 0.169991 P\n0.316044 0.434621 0.380441 P\n0.816044 0.065379 0.619559 P\n0.183956 0.934621 0.380441 P\n0.683956 0.565379 0.619559 P\n0.184756 0.309613 0.830009 P\n0.315244 0.809613 0.830009 P\n0.195814 0.139628 0.111517 H\n0.304186 0.639628 0.111517 H\n0.695814 0.360372 0.888483 H\n0.804186 0.860372 0.888483 H\n0.189240 0.292770 0.005483 O\n0.200118 0.994154 0.194776 O\n0.838115 0.157930 0.238062 O\n0.588759 0.037415 0.275900 O\n0.626883 0.362039 0.162534 O\n0.310760 0.792770 0.005483 O\n0.299882 0.494154 0.194776 O\n0.134478 0.089242 0.406245 O\n0.661885 0.657930 0.238062 O\n0.911241 0.537415 0.275900 O\n0.671399 0.130335 0.536860 O\n0.873117 0.862039 0.162534 O\n0.424392 0.285717 0.446012 O\n0.924392 0.214283 0.553988 O\n0.171399 0.369665 0.463140 O\n0.365522 0.589242 0.406245 O\n0.634478 0.410758 0.593755 O\n0.828601 0.630335 0.536860 O\n0.075608 0.785717 0.446012 O\n0.575608 0.714283 0.553988 O\n0.126883 0.137961 0.837466 O\n0.328601 0.869665 0.463140 O\n0.088759 0.462585 0.724100 O\n0.338115 0.342070 0.761938 O\n0.865522 0.910758 0.593755 O\n0.700118 0.505846 0.805224 O\n0.689240 0.207230 0.994517 O\n0.373117 0.637961 0.837466 O\n0.411241 0.962585 0.724100 O\n0.161885 0.842070 0.761938 O\n0.799882 0.005846 0.805224 O\n0.810760 0.707230 0.994517 O\n",
"nsites": 58,
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"elements": [
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],
"chemical_system": "Fe-H-Li-O-P",
"density": 2.796837696094561,
"density_atomic": 0.08462322955275714,
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"formula_full": "Li8 Fe6 P8 H4 O32",
"formula_reduced": "Li4Fe3P4(HO8)2",
"formula_anonymous": "A2B3C4D4E16",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.54785076,
"band_gap": 3.8515,
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"total_magnetization": 24.0000215,
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"updated_at": "2021-11-28T01:35:44.517000Z",
"spacegroup": 14
},
{
"id": "mp-557535",
"created_at": "2022-09-04T14:43:18.607397Z",
"structure_string": "Ba8 Mn8 O24\n1.0\n2.886245 -4.999122 0.000000\n2.886245 4.999122 0.000000\n0.000000 0.000000 19.268932\nBa Mn O\n8 8 24\ndirect\n0.333333 0.666667 0.127197 Ba\n0.666667 0.333333 0.627197 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.372803 Ba\n0.000000 0.000000 0.750000 Ba\n0.666667 0.333333 0.872803 Ba\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.815316 Mn\n0.666667 0.333333 0.052723 Mn\n0.333333 0.666667 0.947277 Mn\n0.333333 0.666667 0.552723 Mn\n0.666667 0.333333 0.184684 Mn\n0.333333 0.666667 0.684684 Mn\n0.666667 0.333333 0.315316 Mn\n0.666667 0.333333 0.447277 Mn\n0.963924 0.481962 0.250000 O\n0.500000 0.500000 0.500000 O\n0.372553 0.186276 0.120530 O\n0.036076 0.518038 0.750000 O\n0.813724 0.627447 0.120530 O\n0.186276 0.372553 0.879470 O\n0.186276 0.813724 0.879470 O\n0.627447 0.813724 0.879470 O\n0.627447 0.813724 0.620530 O\n0.500000 0.000000 0.500000 O\n0.481962 0.963924 0.750000 O\n0.518038 0.036076 0.250000 O\n0.186276 0.813724 0.620530 O\n0.186276 0.372553 0.620530 O\n0.500000 0.000000 0.000000 O\n0.372553 0.186276 0.379470 O\n0.481962 0.518038 0.750000 O\n0.813724 0.186276 0.379470 O\n0.518038 0.481962 0.250000 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.813724 0.186276 0.120530 O\n0.813724 0.627447 0.379470 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 40,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ba-Mn-O",
"density": 5.739999491773087,
"density_atomic": 0.07193585709235643,
"volume": 556.0509267116275,
"volume_molar": 8.371542375964662,
"formula_full": "Ba8 Mn8 O24",
"formula_reduced": "BaMnO3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:36:04.453000Z",
"spacegroup": 194
}
]
}