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{
"id": "mp-1102616",
"created_at": "2022-09-04T14:43:56.466714Z",
"structure_string": "Co8 Ge4\n1.0\n0.000000 -3.822602 0.000000\n-5.062096 0.000000 0.000000\n0.000000 0.000000 -7.216460\nCo Ge\n8 4\ndirect\n0.750000 0.174459 0.561159 Co\n0.750000 0.674459 0.938841 Co\n0.250000 0.825541 0.438841 Co\n0.250000 0.325541 0.061159 Co\n0.750000 0.537917 0.281163 Co\n0.750000 0.037917 0.218837 Co\n0.250000 0.462083 0.718837 Co\n0.250000 0.962083 0.781163 Co\n0.750000 0.206610 0.890812 Ge\n0.750000 0.706610 0.609188 Ge\n0.250000 0.793390 0.109188 Ge\n0.250000 0.293390 0.390812 Ge\n",
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{
"id": "mp-1213587",
"created_at": "2022-09-04T14:43:54.124542Z",
"structure_string": "K4 Ba2 Na4 Ti8 Mn1 Si16 W8 O58\n1.0\n7.142158 7.824797 0.000000\n-7.142158 7.824797 0.000000\n0.000000 6.048685 13.214019\nK Ba Na Ti Mn Si W O\n4 2 4 8 1 16 8 58\ndirect\n0.410209 0.410209 0.182328 K\n0.589791 0.589791 0.817672 K\n0.912590 0.912590 0.692761 K\n0.087410 0.087410 0.307239 K\n0.603983 0.603983 0.329762 Ba\n0.396017 0.396017 0.670238 Ba\n0.478017 0.971086 0.385294 Na\n0.521983 0.028914 0.614706 Na\n0.028914 0.521983 0.614706 Na\n0.971086 0.478017 0.385294 Na\n0.727215 0.272785 0.500000 Ti\n0.272785 0.727215 0.500000 Ti\n0.765420 0.234580 0.000000 Ti\n0.234580 0.765420 0.000000 Ti\n0.737764 0.264235 0.257179 Ti\n0.262236 0.735765 0.742821 Ti\n0.735765 0.262236 0.742821 Ti\n0.264235 0.737764 0.257179 Ti\n0.000000 0.000000 0.000000 Mn\n0.263107 0.043296 0.061115 Si\n0.736893 0.956704 0.938885 Si\n0.956704 0.736893 0.938885 Si\n0.043296 0.263107 0.061115 Si\n0.520051 0.735113 0.063378 Si\n0.479949 0.264887 0.936622 Si\n0.264887 0.479949 0.936622 Si\n0.735113 0.520051 0.063378 Si\n0.764624 0.985605 0.440281 Si\n0.235375 0.014395 0.559719 Si\n0.014395 0.235376 0.559719 Si\n0.985605 0.764625 0.440281 Si\n0.458072 0.243322 0.439552 Si\n0.541928 0.756678 0.560448 Si\n0.756678 0.541928 0.560448 Si\n0.243322 0.458072 0.439552 Si\n0.751611 0.966907 0.214968 W\n0.248389 0.033093 0.785032 W\n0.033093 0.248389 0.785032 W\n0.966907 0.751611 0.214968 W\n0.495518 0.050749 0.164541 W\n0.504482 0.949251 0.835459 W\n0.949251 0.504482 0.835459 W\n0.050749 0.495518 0.164541 W\n0.613450 0.866057 0.028872 O\n0.386550 0.133943 0.971128 O\n0.133943 0.386550 0.971128 O\n0.866057 0.613450 0.028872 O\n0.320017 0.767163 0.353619 O\n0.679983 0.232837 0.646381 O\n0.232837 0.679983 0.646381 O\n0.767163 0.320017 0.353619 O\n0.151028 0.151028 0.099831 O\n0.848972 0.848972 0.900169 O\n0.612141 0.612141 0.030714 O\n0.387859 0.387859 0.969286 O\n0.639336 0.639336 0.605925 O\n0.360664 0.360664 0.394075 O\n0.445157 0.684498 0.184047 O\n0.554843 0.315502 0.815953 O\n0.315502 0.554843 0.815953 O\n0.684498 0.445157 0.184047 O\n0.789682 0.039906 0.997855 O\n0.210318 0.960094 0.002145 O\n0.960094 0.210318 0.002145 O\n0.039906 0.789682 0.997855 O\n0.633671 0.887483 0.482540 O\n0.366329 0.112517 0.517460 O\n0.112517 0.366329 0.517460 O\n0.887483 0.633671 0.482540 O\n0.731291 0.082646 0.510517 O\n0.268709 0.917354 0.489483 O\n0.917354 0.268709 0.489483 O\n0.082646 0.731291 0.510517 O\n0.581350 0.229426 0.004693 O\n0.418650 0.770574 0.995307 O\n0.770574 0.418650 0.995307 O\n0.229426 0.581350 0.004693 O\n0.527340 0.288581 0.509488 O\n0.472660 0.711419 0.490512 O\n0.711419 0.472660 0.490512 O\n0.288581 0.527340 0.509488 O\n0.697775 0.169572 0.150585 O\n0.302225 0.830428 0.849415 O\n0.830428 0.302225 0.849415 O\n0.169572 0.697775 0.150585 O\n0.554100 0.204688 0.341622 O\n0.445900 0.795312 0.658378 O\n0.795312 0.445900 0.658378 O\n0.204688 0.554100 0.341622 O\n0.791791 0.062819 0.319239 O\n0.208209 0.937181 0.680761 O\n0.937181 0.208209 0.680761 O\n0.062819 0.791791 0.319239 O\n0.313908 0.951834 0.157111 O\n0.686092 0.048166 0.842889 O\n0.048166 0.686092 0.842889 O\n0.951834 0.313908 0.157111 O\n0.953821 0.953821 0.157426 O\n0.046179 0.046179 0.842574 O\n0.896587 0.896587 0.457812 O\n0.103413 0.103413 0.542188 O\n",
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"elements": [
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"density": 4.282378351402225,
"density_atomic": 0.06838390832933738,
"volume": 1476.9556532742072,
"volume_molar": 8.806371129004981,
"formula_full": "K4 Ba2 Na4 Ti8 Mn1 Si16 W8 O58",
"formula_reduced": "K4Ba2Na4Ti8MnSi16(W4O29)2",
"formula_anonymous": "AB2C4D4E8F8G16H58",
"energy": -819.63846226,
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"updated_at": "2021-11-28T01:36:21.480000Z",
"spacegroup": 12
},
{
"id": "mp-1274754",
"created_at": "2022-09-04T14:43:56.462857Z",
"structure_string": "Sr4 Cr2 Os2 O12\n1.0\n-3.965894 -3.965881 0.000001\n0.000015 3.965866 -3.965859\n3.964970 -3.964953 -7.930814\nSr Cr Os O\n4 2 2 12\ndirect\n0.876030 0.752033 0.372026 Sr\n0.373914 0.747860 0.878221 Sr\n0.623974 0.247973 0.127973 Sr\n0.126081 0.252130 0.621797 Sr\n0.001453 0.002928 0.995602 Cr\n0.498537 0.997054 0.504458 Cr\n0.749989 0.499983 0.749999 Os\n0.250008 0.500017 0.249966 Os\n0.623126 0.749100 0.125030 O\n0.121848 0.748039 0.625841 O\n0.876887 0.250893 0.374969 O\n0.378209 0.251995 0.874144 O\n0.374018 0.250906 0.374969 O\n0.873761 0.252004 0.874145 O\n0.125961 0.749111 0.125026 O\n0.626214 0.748029 0.625834 O\n0.374021 0.748015 0.375028 O\n0.873754 0.747514 0.874210 O\n0.125974 0.251953 0.124983 O\n0.626240 0.252463 0.625777 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cr-O-Os-Sr",
"density": 6.835761628831613,
"density_atomic": 0.08017317475931915,
"volume": 249.4599978114905,
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"formula_full": "Sr4 Cr2 Os2 O12",
"formula_reduced": "Sr2CrOsO6",
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"updated_at": "2021-11-28T01:36:20.446000Z",
"spacegroup": 166
},
{
"id": "mp-755837",
"created_at": "2022-09-04T14:43:56.505477Z",
"structure_string": "Li5 Mn3 Ni2 O10\n1.0\n5.045258 0.186634 0.029036\n-1.030288 5.045569 -0.085901\n-1.703401 -2.624058 7.224285\nLi Mn Ni O\n5 3 2 10\ndirect\n0.197543 0.934560 0.424977 Li\n0.392032 0.280429 0.764680 Li\n0.499999 0.499996 0.500000 Li\n0.607966 0.719562 0.235320 Li\n0.802455 0.065432 0.575023 Li\n0.000017 0.500054 0.000003 Mn\n0.690863 0.898168 0.894507 Mn\n0.309136 0.101828 0.105495 Mn\n0.098490 0.687735 0.682442 Ni\n0.901512 0.312265 0.317554 Ni\n0.038341 0.110653 0.871546 O\n0.362753 0.739003 0.955919 O\n0.143310 0.306048 0.552693 O\n0.235940 0.459472 0.217858 O\n0.475149 0.906568 0.673905 O\n0.524849 0.093425 0.326095 O\n0.764056 0.540523 0.782140 O\n0.856688 0.693945 0.447307 O\n0.637246 0.260990 0.044081 O\n0.961657 0.889344 0.128455 O\n",
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"elements": [
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"volume": 184.51007404811187,
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"formula_full": "Li5 Mn3 Ni2 O10",
"formula_reduced": "Li5Mn3(NiO5)2",
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{
"id": "mp-19366",
"created_at": "2022-09-04T14:43:56.527905Z",
"structure_string": "Lu1 Fe2 O4\n1.0\n8.515023 -1.735404 0.000000\n8.515023 1.735404 0.000000\n8.161338 0.000000 2.984928\nLu Fe O\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Lu\n0.785656 0.785656 0.785656 Fe\n0.214344 0.214344 0.214344 Fe\n0.707003 0.707003 0.707003 O\n0.292997 0.292997 0.292997 O\n0.871642 0.871642 0.871642 O\n0.128358 0.128358 0.128358 O\n",
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"volume": 88.21659180780694,
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"formula_full": "Lu1 Fe2 O4",
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{
"id": "mp-757435",
"created_at": "2022-09-04T14:43:55.364590Z",
"structure_string": "Ti11 Fe17 O42\n1.0\n7.539109 0.000000 0.000000\n-2.859866 8.714099 0.000000\n-0.618662 -2.218967 11.399707\nTi Fe O\n11 17 42\ndirect\n0.487192 0.264550 0.184713 Ti\n0.776116 0.836458 0.042147 Ti\n0.654505 0.023506 0.246236 Ti\n0.942141 0.596576 0.106378 Ti\n0.916353 0.117920 0.468545 Ti\n0.370250 0.453871 0.385571 Ti\n0.794931 0.310533 0.670972 Ti\n0.086538 0.875359 0.525270 Ti\n0.344172 0.980998 0.758268 Ti\n0.059324 0.406765 0.902354 Ti\n0.515958 0.734870 0.815782 Ti\n0.165663 0.027491 0.242284 Fe\n0.450686 0.600346 0.101934 Fe\n0.987267 0.259848 0.183296 Fe\n0.270000 0.836103 0.045121 Fe\n0.204146 0.692071 0.326645 Fe\n0.690078 0.684754 0.328996 Fe\n0.874600 0.453917 0.386157 Fe\n0.408265 0.114772 0.472250 Fe\n0.628467 0.548067 0.609291 Fe\n0.126566 0.549369 0.613539 Fe\n0.304318 0.311268 0.670429 Fe\n0.583098 0.878707 0.527440 Fe\n0.557114 0.403360 0.902936 Fe\n0.738513 0.172733 0.958096 Fe\n0.010948 0.736068 0.811775 Fe\n0.845558 0.977625 0.756769 Fe\n0.228301 0.166196 0.958289 Fe\n0.027558 0.244670 0.007458 O\n0.277360 0.053542 0.081525 O\n0.435729 0.362959 0.063950 O\n0.894375 0.000748 0.164499 O\n0.186083 0.582821 0.020153 O\n0.682032 0.186516 0.134353 O\n0.460253 0.095413 0.298006 O\n0.743932 0.669153 0.151914 O\n0.247615 0.275771 0.263464 O\n0.523143 0.851515 0.119534 O\n0.987622 0.494915 0.223476 O\n0.865023 0.214740 0.347301 O\n0.150708 0.793570 0.197199 O\n0.610373 0.430440 0.306483 O\n0.402671 0.611825 0.272995 O\n0.111432 0.045743 0.418529 O\n0.175120 0.522568 0.435929 O\n0.955919 0.712344 0.406099 O\n0.677691 0.140181 0.550668 O\n0.415346 0.348731 0.511047 O\n0.706824 0.923891 0.366042 O\n0.298211 0.088773 0.637271 O\n0.576872 0.647803 0.484804 O\n0.049261 0.285296 0.595085 O\n0.326548 0.870732 0.456015 O\n0.833055 0.467978 0.562546 O\n0.887744 0.953840 0.584982 O\n0.596923 0.377847 0.724158 O\n0.382505 0.562144 0.695588 O\n0.845826 0.199997 0.792449 O\n0.137396 0.785136 0.651256 O\n0.001729 0.498919 0.778367 O\n0.471155 0.144744 0.879341 O\n0.752334 0.729935 0.739772 O\n0.255003 0.332961 0.839788 O\n0.538030 0.904064 0.707439 O\n0.317474 0.814089 0.872344 O\n0.093964 0.993286 0.828708 O\n0.820890 0.425373 0.978490 O\n0.560405 0.640216 0.939534 O\n0.725078 0.936639 0.918655 O\n0.971715 0.764071 0.991299 O\n",
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"volume": 748.9213319679533,
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"formula_full": "Ti11 Fe17 O42",
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"formula_anonymous": "A11B17C42",
"energy": -611.65703991,
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"updated_at": "2021-11-28T01:36:10.663000Z",
"spacegroup": 1
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{
"id": "mp-540416",
"created_at": "2022-09-04T14:43:56.756082Z",
"structure_string": "Mn4 P8 O28\n1.0\n5.016018 0.000000 0.000000\n0.000000 8.490965 0.000000\n0.000000 5.754821 11.932279\nMn P O\n4 8 28\ndirect\n0.252267 0.732449 0.528540 Mn\n0.752267 0.267551 0.971460 Mn\n0.247733 0.732449 0.028540 Mn\n0.747733 0.267551 0.471460 Mn\n0.742580 0.835467 0.635098 P\n0.260414 0.314253 0.114811 P\n0.242580 0.164533 0.864902 P\n0.239586 0.314253 0.614811 P\n0.760414 0.685747 0.385189 P\n0.757420 0.835467 0.135098 P\n0.739586 0.685747 0.885189 P\n0.257420 0.164533 0.364902 P\n0.452973 0.773165 0.639010 O\n0.943612 0.710502 0.620362 O\n0.818933 0.512053 0.884680 O\n0.553449 0.310446 0.082373 O\n0.220104 0.170992 0.242558 O\n0.199557 0.976700 0.445879 O\n0.078015 0.245714 0.050976 O\n0.318933 0.487947 0.615320 O\n0.443612 0.289498 0.879638 O\n0.952973 0.226835 0.860990 O\n0.578015 0.754286 0.449024 O\n0.699557 0.023300 0.054121 O\n0.720104 0.829008 0.257442 O\n0.946551 0.310446 0.582373 O\n0.053449 0.689554 0.417627 O\n0.279896 0.170992 0.742558 O\n0.300443 0.976700 0.945879 O\n0.421985 0.245714 0.550976 O\n0.047027 0.773165 0.139010 O\n0.556388 0.710502 0.120362 O\n0.681067 0.512053 0.384680 O\n0.921985 0.754286 0.949024 O\n0.800443 0.023300 0.554121 O\n0.779896 0.829008 0.757442 O\n0.446551 0.689554 0.917627 O\n0.181067 0.487947 0.115320 O\n0.056388 0.289498 0.379638 O\n0.547027 0.226835 0.360990 O\n",
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"formula_full": "Mn4 P8 O28",
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{
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