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{
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{
"id": "mp-1268194",
"created_at": "2022-09-04T14:47:26.529954Z",
"structure_string": "Ca8 Ti1 Mn7 O20\n1.0\n7.697034 -0.034625 0.013171\n-0.034625 7.697034 0.013171\n0.011682 0.011682 7.822419\nCa Ti Mn O\n8 1 7 20\ndirect\n0.247804 0.247804 0.248977 Ca\n0.246729 0.246729 0.715457 Ca\n0.232780 0.744165 0.271171 Ca\n0.264248 0.711297 0.735562 Ca\n0.744165 0.232780 0.271171 Ca\n0.711297 0.264248 0.735562 Ca\n0.756222 0.756222 0.306029 Ca\n0.727429 0.727429 0.746834 Ca\n0.989410 0.989410 0.033968 Ti\n0.992879 0.992879 0.533987 Mn\n0.001680 0.498209 0.007171 Mn\n0.997176 0.489234 0.514080 Mn\n0.498209 0.001680 0.007171 Mn\n0.489234 0.997176 0.514080 Mn\n0.495346 0.495346 0.994893 Mn\n0.487847 0.487847 0.484032 Mn\n0.981776 0.981776 0.803583 O\n0.981373 0.741181 0.115230 O\n0.058142 0.484522 0.763922 O\n0.741181 0.981373 0.115230 O\n0.484522 0.058142 0.763922 O\n0.461129 0.461129 0.739397 O\n0.233825 0.986722 0.092386 O\n0.241319 0.992297 0.494308 O\n0.250899 0.506979 0.072181 O\n0.242218 0.492159 0.443486 O\n0.740695 0.991487 0.507187 O\n0.752113 0.494828 0.948359 O\n0.742266 0.491619 0.481378 O\n0.986722 0.233825 0.092386 O\n0.992297 0.241319 0.494308 O\n0.991487 0.740695 0.507187 O\n0.506979 0.250899 0.072181 O\n0.492159 0.242218 0.443486 O\n0.494828 0.752113 0.948359 O\n0.491619 0.742266 0.481378 O\n",
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{
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"structure_string": "La2 Co18 Si8\n1.0\n-3.886842 3.886842 5.762540\n3.886842 -3.886842 5.762540\n3.886842 3.886842 -5.762540\nLa Co Si\n2 18 8\ndirect\n0.750000 0.750000 0.000000 La\n0.250000 0.250000 0.000000 La\n0.930831 0.800211 0.731042 Co\n0.808816 0.308816 0.757765 Co\n0.308816 0.551051 0.500000 Co\n0.191184 0.691184 0.242235 Co\n0.691184 0.448949 0.500000 Co\n0.948949 0.191184 0.500000 Co\n0.069169 0.199789 0.268958 Co\n0.300211 0.430831 0.731042 Co\n0.051051 0.808816 0.500000 Co\n0.569169 0.300211 0.869380 Co\n0.448949 0.948949 0.757765 Co\n0.800211 0.069169 0.869380 Co\n0.430831 0.699789 0.130620 Co\n0.699789 0.569169 0.268958 Co\n0.199789 0.930831 0.130620 Co\n0.000000 0.500000 0.500000 Co\n0.551051 0.051051 0.242235 Co\n0.500000 0.000000 0.500000 Co\n0.289947 0.789947 0.837800 Si\n0.789947 0.952147 0.500000 Si\n0.952147 0.452147 0.162200 Si\n0.452147 0.289947 0.500000 Si\n0.047853 0.547853 0.837800 Si\n0.210053 0.047853 0.500000 Si\n0.710053 0.210053 0.162200 Si\n0.547853 0.710053 0.500000 Si\n",
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"elements": [
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],
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"density": 7.454553049523581,
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"volume": 348.2312311013375,
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"formula_full": "La2 Co18 Si8",
"formula_reduced": "LaCo9Si4",
"formula_anonymous": "AB4C9",
"energy": -194.10551802,
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"spacegroup": 140
},
{
"id": "mp-699179",
"created_at": "2022-09-04T14:47:26.149912Z",
"structure_string": "Li7 Mn17 O32\n1.0\n8.304038 6.040932 0.000000\n-8.304038 6.040932 0.000000\n0.000000 5.643710 6.052627\nLi Mn O\n7 17 32\ndirect\n0.937735 0.562653 0.501723 Li\n0.810834 0.189166 0.000000 Li\n0.684830 0.807839 0.003581 Li\n0.564222 0.435778 0.500000 Li\n0.437347 0.062265 0.498277 Li\n0.192161 0.315170 0.996419 Li\n0.061511 0.938489 0.500000 Li\n0.869699 0.868662 0.255159 Mn\n0.000529 0.754838 0.995353 Mn\n0.001957 0.253592 0.495723 Mn\n0.626516 0.126474 0.748453 Mn\n0.746408 0.998043 0.504277 Mn\n0.873526 0.373484 0.251547 Mn\n0.751919 0.501039 0.998869 Mn\n0.381587 0.377801 0.247041 Mn\n0.498961 0.248081 0.001131 Mn\n0.622199 0.618413 0.752959 Mn\n0.497078 0.744253 0.502231 Mn\n0.255747 0.502922 0.497769 Mn\n0.123779 0.626198 0.746778 Mn\n0.373802 0.876221 0.253222 Mn\n0.310762 0.689238 0.000000 Mn\n0.245162 0.999471 0.004647 Mn\n0.131338 0.130301 0.744841 Mn\n0.886184 0.870523 0.010434 O\n0.746102 0.009961 0.733926 O\n0.871439 0.359274 0.495419 O\n0.990039 0.253898 0.266074 O\n0.640726 0.128561 0.504581 O\n0.783983 0.523135 0.212807 O\n0.873294 0.388634 0.010557 O\n0.006551 0.745318 0.767017 O\n0.493773 0.261456 0.235333 O\n0.610476 0.598012 0.006268 O\n0.738544 0.506227 0.764667 O\n0.401988 0.389524 0.993732 O\n0.837770 0.850989 0.519463 O\n0.503490 0.736900 0.736473 O\n0.612688 0.626495 0.522805 O\n0.725610 0.961850 0.291039 O\n0.265646 0.526593 0.715784 O\n0.381549 0.861033 0.490930 O\n0.473407 0.734354 0.284216 O\n0.138967 0.618451 0.509070 O\n0.611366 0.126706 0.989443 O\n0.254682 0.993449 0.232983 O\n0.374216 0.891306 0.006060 O\n0.476865 0.216017 0.787193 O\n0.016670 0.777571 0.214562 O\n0.129477 0.113816 0.989566 O\n0.222429 0.983330 0.785438 O\n0.373505 0.387312 0.477195 O\n0.038150 0.274390 0.708961 O\n0.149011 0.162230 0.480537 O\n0.263100 0.496510 0.263527 O\n0.108694 0.625784 0.993940 O\n",
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"elements": [
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],
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"density": 4.086787608061159,
"density_atomic": 0.09221909279060755,
"volume": 607.249521822487,
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"formula_full": "Li7 Mn17 O32",
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"spacegroup": 5
},
{
"id": "mp-1027918",
"created_at": "2022-09-04T14:47:27.982875Z",
"structure_string": "Mg14 Zr1 Sn1\n1.0\n6.353021 0.000000 -0.000000\n-3.176510 5.501877 -0.000000\n-0.000000 -0.000000 10.433394\nMg Zr Sn\n14 1 1\ndirect\n0.172451 0.836225 0.125000 Mg\n0.164370 0.832184 0.625000 Mg\n0.663775 0.327549 0.125000 Mg\n0.667816 0.335630 0.625000 Mg\n0.663775 0.836225 0.125000 Mg\n0.667816 0.832184 0.625000 Mg\n0.328880 0.171120 0.371383 Mg\n0.328880 0.171120 0.878617 Mg\n0.328880 0.657761 0.371383 Mg\n0.328880 0.657761 0.878617 Mg\n0.842239 0.171120 0.371383 Mg\n0.842239 0.171120 0.878617 Mg\n0.833333 0.666667 0.367650 Mg\n0.833333 0.666667 0.882350 Mg\n0.166667 0.333333 0.125000 Zr\n0.166667 0.333333 0.625000 Sn\n",
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"formula_full": "Mg14 Zr1 Sn1",
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"spacegroup": 187
},
{
"id": "mp-1216365",
"created_at": "2022-09-04T14:47:27.412037Z",
"structure_string": "Y14 Ag51\n1.0\n6.397118 -11.080133 0.000000\n6.397118 11.080133 0.000000\n0.000000 0.000000 9.390105\nY Ag\n14 51\ndirect\n0.133303 0.471105 0.500000 Y\n0.528895 0.662198 0.500000 Y\n0.337802 0.866697 0.500000 Y\n0.199198 0.193875 0.500000 Y\n0.806125 0.005323 0.500000 Y\n0.994677 0.800802 0.500000 Y\n0.779614 0.717393 0.000000 Y\n0.282607 0.062221 0.000000 Y\n0.937779 0.220386 0.000000 Y\n0.548859 0.932241 0.000000 Y\n0.067759 0.616618 0.000000 Y\n0.383382 0.451141 0.000000 Y\n0.666667 0.333333 0.306486 Y\n0.666667 0.333333 0.693514 Y\n0.159504 0.448327 0.152345 Ag\n0.551673 0.711178 0.152345 Ag\n0.288822 0.840496 0.152345 Ag\n0.170800 0.217518 0.151401 Ag\n0.782482 0.953283 0.151401 Ag\n0.046717 0.829200 0.151401 Ag\n0.170800 0.217518 0.848599 Ag\n0.782482 0.953283 0.848599 Ag\n0.046717 0.829200 0.848599 Ag\n0.159504 0.448327 0.847655 Ag\n0.551673 0.711178 0.847655 Ag\n0.288822 0.840496 0.847655 Ag\n0.726127 0.570972 0.500000 Ag\n0.429028 0.155154 0.500000 Ag\n0.844846 0.273873 0.500000 Ag\n0.607121 0.094933 0.500000 Ag\n0.905067 0.512188 0.500000 Ag\n0.487812 0.392879 0.500000 Ag\n0.333333 0.666667 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.771803 0.772167 0.332616 Ag\n0.227833 0.999636 0.332616 Ag\n0.000364 0.228197 0.332616 Ag\n0.561178 0.892859 0.333269 Ag\n0.107141 0.668319 0.333269 Ag\n0.331681 0.438822 0.333269 Ag\n0.561178 0.892859 0.666731 Ag\n0.107141 0.668319 0.666731 Ag\n0.331681 0.438822 0.666731 Ag\n0.771803 0.772167 0.667384 Ag\n0.227833 0.999636 0.667384 Ag\n0.000364 0.228197 0.667384 Ag\n0.859392 0.602644 0.239343 Ag\n0.397356 0.256748 0.239343 Ag\n0.743252 0.140608 0.239343 Ag\n0.477041 0.069291 0.232128 Ag\n0.930709 0.407751 0.232128 Ag\n0.592249 0.522959 0.232128 Ag\n0.477041 0.069291 0.767872 Ag\n0.930709 0.407751 0.767872 Ag\n0.592249 0.522959 0.767872 Ag\n0.859392 0.602644 0.760657 Ag\n0.397356 0.256748 0.760657 Ag\n0.743252 0.140608 0.760657 Ag\n0.333333 0.666667 0.303119 Ag\n0.000000 0.000000 0.302532 Ag\n0.000000 0.000000 0.697468 Ag\n0.333333 0.666667 0.696881 Ag\n0.801112 0.447932 0.000000 Ag\n0.552068 0.353180 0.000000 Ag\n0.646820 0.198888 0.000000 Ag\n",
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{
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"structure_string": "Mn4 Fe2 O8\n1.0\n5.993354 0.000064 -0.000052\n0.000064 5.996136 -0.000001\n2.996670 2.998109 4.524919\nMn Fe O\n4 2 8\ndirect\n0.374987 0.625094 0.249985 Mn\n0.374938 0.124950 0.250174 Mn\n0.874927 0.624960 0.750113 Mn\n0.374957 0.624874 0.750082 Mn\n0.997212 0.997194 0.005561 Fe\n0.752864 0.252810 0.494330 Fe\n0.625258 0.853767 0.749460 O\n0.613484 0.372840 0.254412 O\n0.136495 0.877274 0.245541 O\n0.132143 0.372836 0.254380 O\n0.124725 0.853254 0.750472 O\n0.625345 0.396719 0.749449 O\n0.124702 0.396187 0.750474 O\n0.617962 0.877241 0.245565 O\n",
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{
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{
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"structure_string": "Ti2 Cu2 S8\n1.0\n-3.511237 3.513429 4.838835\n3.511237 -3.513429 4.838835\n3.511237 3.513429 -4.838835\nTi Cu S\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.877872 0.627872 0.250000 Cu\n0.122128 0.372128 0.750000 Cu\n0.266180 0.757917 0.508263 S\n0.749654 0.757917 0.991737 S\n0.743834 0.756480 0.512646 S\n0.743834 0.231188 0.987354 S\n0.733820 0.242083 0.491737 S\n0.250346 0.242083 0.008263 S\n0.256166 0.243520 0.487354 S\n0.256166 0.768812 0.012646 S\n",
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{
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