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{
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"elements": [
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"updated_at": "2021-11-28T01:34:27.184000Z",
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{
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"created_at": "2022-09-04T14:40:57.090572Z",
"structure_string": "V30 Cu34 O95\n1.0\n-6.479402 11.222653 -0.000000\n-6.479402 -11.222653 0.000000\n0.000000 7.481769 12.104188\nV Cu O\n30 34 95\ndirect\n0.084043 0.799003 0.803451 V\n0.684014 0.198761 0.003246 V\n0.285469 0.597134 0.200983 V\n0.884175 0.998923 0.403344 V\n0.480867 0.404688 0.609324 V\n0.314498 0.519133 0.609324 V\n0.911508 0.915957 0.803451 V\n0.511501 0.315986 0.003246 V\n0.110682 0.714531 0.200983 V\n0.711405 0.115825 0.403344 V\n0.001077 0.288595 0.403344 V\n0.595312 0.685502 0.609324 V\n0.200997 0.088492 0.803451 V\n0.801239 0.488499 0.003246 V\n0.402866 0.889318 0.200983 V\n0.915825 0.201077 0.196656 V\n0.514531 0.602866 0.399017 V\n0.115986 0.001239 0.596754 V\n0.715957 0.400997 0.796549 V\n0.319133 0.795312 0.990676 V\n0.689318 0.485469 0.399017 V\n0.288499 0.884014 0.596754 V\n0.888492 0.284043 0.796549 V\n0.485502 0.680867 0.990676 V\n0.088595 0.084175 0.196656 V\n0.998761 0.711501 0.596754 V\n0.599003 0.111508 0.796549 V\n0.204688 0.514498 0.990676 V\n0.798923 0.911405 0.196656 V\n0.397134 0.310682 0.399017 V\n0.999878 0.000122 0.000367 Cu\n0.599501 0.400499 0.201497 Cu\n0.200499 0.799501 0.398503 Cu\n0.800122 0.199878 0.599633 Cu\n0.502583 0.179394 0.656872 Cu\n0.104160 0.579019 0.857011 Cu\n0.701401 0.977812 0.057254 Cu\n0.303435 0.379150 0.257753 Cu\n0.901894 0.778135 0.457297 Cu\n0.219157 0.298599 0.057254 Cu\n0.817962 0.696565 0.257753 Cu\n0.418944 0.098106 0.457297 Cu\n0.019939 0.497417 0.656872 Cu\n0.617848 0.895840 0.857011 Cu\n0.420981 0.382152 0.857011 Cu\n0.022188 0.780843 0.057254 Cu\n0.620850 0.182038 0.257753 Cu\n0.221865 0.581056 0.457297 Cu\n0.820606 0.980061 0.656872 Cu\n0.898106 0.421865 0.142703 Cu\n0.496565 0.820850 0.342247 Cu\n0.098599 0.222188 0.542746 Cu\n0.695840 0.620981 0.742989 Cu\n0.297417 0.020606 0.943128 Cu\n0.182152 0.304160 0.742989 Cu\n0.780061 0.702583 0.943128 Cu\n0.381056 0.101894 0.142703 Cu\n0.982038 0.503435 0.342247 Cu\n0.580843 0.901401 0.542746 Cu\n0.979394 0.219939 0.943128 Cu\n0.578135 0.618944 0.142703 Cu\n0.179150 0.017962 0.342247 Cu\n0.777812 0.419157 0.542746 Cu\n0.379019 0.817848 0.742989 Cu\n0.900000 0.100000 0.300000 O\n0.500281 0.499719 0.499157 O\n0.100023 0.899977 0.699932 O\n0.699977 0.300023 0.900068 O\n0.299719 0.700281 0.100843 O\n0.821229 0.269648 0.483148 O\n0.423238 0.670676 0.678079 O\n0.021364 0.069504 0.882893 O\n0.621110 0.469469 0.083755 O\n0.220394 0.868922 0.284937 O\n0.569359 0.576762 0.678079 O\n0.165247 0.978636 0.882893 O\n0.764605 0.378890 0.083755 O\n0.363591 0.779606 0.284937 O\n0.965270 0.178771 0.483148 O\n0.930496 0.834753 0.882893 O\n0.530531 0.235395 0.083755 O\n0.131078 0.636409 0.284937 O\n0.730352 0.034730 0.483148 O\n0.329324 0.430641 0.678079 O\n0.178890 0.730530 0.516245 O\n0.778636 0.130496 0.717107 O\n0.376762 0.529324 0.921921 O\n0.978771 0.930352 0.116852 O\n0.579606 0.331078 0.315063 O\n0.436409 0.420394 0.315063 O\n0.035395 0.821110 0.516245 O\n0.634753 0.221364 0.717107 O\n0.230641 0.623238 0.921921 O\n0.834730 0.021229 0.116852 O\n0.069648 0.165270 0.116852 O\n0.668922 0.563591 0.315063 O\n0.269469 0.964605 0.516245 O\n0.869504 0.365247 0.717107 O\n0.470676 0.769359 0.921921 O\n0.987528 0.338921 0.303346 O\n0.589096 0.737969 0.501677 O\n0.187503 0.138914 0.703268 O\n0.787473 0.538805 0.903426 O\n0.385512 0.937454 0.103952 O\n0.647196 0.410904 0.501677 O\n0.248143 0.812497 0.703268 O\n0.847906 0.212527 0.903426 O\n0.447990 0.614488 0.103952 O\n0.048047 0.012472 0.303346 O\n0.861086 0.751857 0.703268 O\n0.461195 0.152094 0.903426 O\n0.062546 0.552010 0.103952 O\n0.661079 0.951953 0.303346 O\n0.262031 0.352804 0.501677 O\n0.012527 0.661195 0.696574 O\n0.612497 0.061086 0.896732 O\n0.210904 0.462031 0.098323 O\n0.812472 0.861079 0.296654 O\n0.414488 0.262546 0.496048 O\n0.352010 0.585512 0.496048 O\n0.952094 0.987473 0.696574 O\n0.551857 0.387503 0.896732 O\n0.152804 0.789096 0.098323 O\n0.751953 0.187528 0.296654 O\n0.138921 0.248047 0.296654 O\n0.737454 0.647990 0.496048 O\n0.338805 0.047906 0.696574 O\n0.938914 0.448143 0.896732 O\n0.537969 0.847196 0.098323 O\n0.271020 0.530738 0.289763 O\n0.871127 0.931362 0.490117 O\n0.470518 0.331897 0.690751 O\n0.070600 0.730990 0.890034 O\n0.671157 0.130923 0.089670 O\n0.170629 0.529482 0.690751 O\n0.770356 0.929400 0.890034 O\n0.370097 0.328843 0.089670 O\n0.969955 0.728980 0.289763 O\n0.570118 0.128873 0.490117 O\n0.068638 0.429882 0.490117 O\n0.668103 0.829371 0.690751 O\n0.269010 0.229644 0.890034 O\n0.869077 0.629903 0.089670 O\n0.469262 0.030045 0.289763 O\n0.729400 0.469010 0.709966 O\n0.329482 0.868103 0.909249 O\n0.928873 0.268638 0.109883 O\n0.528980 0.669262 0.310237 O\n0.128843 0.069077 0.510330 O\n0.830045 0.471020 0.310237 O\n0.429903 0.871157 0.510330 O\n0.029644 0.270600 0.709966 O\n0.629371 0.670518 0.909249 O\n0.229882 0.071127 0.109883 O\n0.930923 0.570097 0.510330 O\n0.530990 0.970356 0.709966 O\n0.131897 0.370629 0.909249 O\n0.731362 0.770118 0.109883 O\n0.330738 0.169955 0.310237 O\n",
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"formula_full": "V30 Cu34 O95",
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"spacegroup": 148
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{
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{
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{
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"nelements": 4,
"elements": [
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"density": 3.4934723783635606,
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"updated_at": "2021-11-28T01:39:24.324000Z",
"spacegroup": 31
},
{
"id": "mp-704268",
"created_at": "2022-09-04T14:46:29.404024Z",
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"updated_at": "2021-11-28T01:37:29.524000Z",
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},
{
"id": "mp-1204026",
"created_at": "2022-09-04T14:41:09.443677Z",
"structure_string": "Si48 O96\n1.0\n-7.776239 7.776239 7.776239\n7.776239 -7.776239 7.776239\n7.776239 7.776239 -7.776239\nSi O\n48 96\ndirect\n0.436216 0.265840 0.875108 Si\n0.609268 0.234160 0.670376 Si\n0.890732 0.561108 0.624892 Si\n0.063784 0.938892 0.829624 Si\n0.875108 0.436216 0.265840 Si\n0.670376 0.609268 0.234160 Si\n0.624892 0.890732 0.561108 Si\n0.829624 0.063784 0.938892 Si\n0.265840 0.875108 0.436216 Si\n0.234160 0.670376 0.609268 Si\n0.561108 0.624892 0.890732 Si\n0.938892 0.829624 0.063784 Si\n0.563784 0.734160 0.124892 Si\n0.390732 0.765840 0.329624 Si\n0.109268 0.438892 0.375108 Si\n0.936216 0.061108 0.170376 Si\n0.124892 0.563784 0.734160 Si\n0.329624 0.390732 0.765840 Si\n0.375108 0.109268 0.438892 Si\n0.170376 0.936216 0.061108 Si\n0.734160 0.124892 0.563784 Si\n0.765840 0.329624 0.390732 Si\n0.438892 0.375108 0.109268 Si\n0.061108 0.170376 0.936216 Si\n0.063784 0.624892 0.234160 Si\n0.609268 0.875108 0.938892 Si\n0.890732 0.829624 0.265840 Si\n0.436216 0.670376 0.561108 Si\n0.234160 0.063784 0.624892 Si\n0.938892 0.609268 0.875108 Si\n0.265840 0.890732 0.829624 Si\n0.561108 0.436216 0.670376 Si\n0.624892 0.234160 0.063784 Si\n0.875108 0.938892 0.609268 Si\n0.829624 0.265840 0.890732 Si\n0.670376 0.561108 0.436216 Si\n0.936216 0.375108 0.765840 Si\n0.390732 0.124892 0.061108 Si\n0.109268 0.170376 0.734160 Si\n0.563784 0.329624 0.438892 Si\n0.765840 0.936216 0.375108 Si\n0.061108 0.390732 0.124892 Si\n0.734160 0.109268 0.170376 Si\n0.438892 0.563784 0.329624 Si\n0.375108 0.765840 0.936216 Si\n0.124892 0.061108 0.390732 Si\n0.170376 0.734160 0.109268 Si\n0.329624 0.438892 0.563784 Si\n0.376306 0.311807 0.958312 O\n0.646506 0.188193 0.564499 O\n0.853494 0.417993 0.541688 O\n0.123694 0.082007 0.935501 O\n0.958312 0.376306 0.311807 O\n0.564499 0.646506 0.188193 O\n0.541688 0.853494 0.417993 O\n0.935501 0.123694 0.082007 O\n0.311807 0.958312 0.376306 O\n0.188193 0.564499 0.646506 O\n0.417993 0.541688 0.853494 O\n0.082007 0.935501 0.123694 O\n0.623694 0.688193 0.041688 O\n0.353494 0.811807 0.435501 O\n0.146506 0.582007 0.458312 O\n0.876306 0.917993 0.064499 O\n0.041688 0.623694 0.688193 O\n0.435501 0.353494 0.811807 O\n0.458312 0.146506 0.582007 O\n0.064499 0.876306 0.917993 O\n0.688193 0.041688 0.623694 O\n0.811807 0.435501 0.353494 O\n0.582007 0.458312 0.146506 O\n0.917993 0.064499 0.876306 O\n0.123694 0.541688 0.188193 O\n0.646506 0.958312 0.082007 O\n0.853494 0.935501 0.311807 O\n0.376306 0.564499 0.417993 O\n0.188193 0.123694 0.541688 O\n0.082007 0.646506 0.958312 O\n0.311807 0.853494 0.935501 O\n0.417993 0.376306 0.564499 O\n0.541688 0.188193 0.123694 O\n0.958312 0.082007 0.646506 O\n0.935501 0.311807 0.853494 O\n0.564499 0.417993 0.376306 O\n0.876306 0.458312 0.811807 O\n0.353494 0.041688 0.917993 O\n0.146506 0.064499 0.688193 O\n0.623694 0.435501 0.582007 O\n0.811807 0.876306 0.458312 O\n0.917993 0.353494 0.041688 O\n0.688193 0.146506 0.064499 O\n0.582007 0.623694 0.435501 O\n0.458312 0.811807 0.876306 O\n0.041688 0.917993 0.353494 O\n0.064499 0.688193 0.146506 O\n0.435501 0.582007 0.623694 O\n0.363514 0.136486 0.750000 O\n0.613514 0.363514 0.727028 O\n0.886486 0.613514 0.750000 O\n0.136486 0.886486 0.772972 O\n0.750000 0.363514 0.136486 O\n0.727028 0.613514 0.363514 O\n0.750000 0.886486 0.613514 O\n0.772972 0.136486 0.886486 O\n0.136486 0.750000 0.363514 O\n0.363514 0.727028 0.613514 O\n0.613514 0.750000 0.886486 O\n0.886486 0.772972 0.136486 O\n0.636486 0.863514 0.250000 O\n0.386486 0.636486 0.272972 O\n0.113514 0.386486 0.250000 O\n0.863514 0.113514 0.227028 O\n0.250000 0.636486 0.863514 O\n0.272972 0.386486 0.636486 O\n0.250000 0.113514 0.386486 O\n0.227028 0.863514 0.113514 O\n0.863514 0.250000 0.636486 O\n0.636486 0.272972 0.386486 O\n0.386486 0.250000 0.113514 O\n0.113514 0.227028 0.863514 O\n0.548473 0.250000 0.951527 O\n0.701527 0.250000 0.798473 O\n0.798473 0.596946 0.548473 O\n0.951527 0.903054 0.701527 O\n0.951527 0.548473 0.250000 O\n0.798473 0.701527 0.250000 O\n0.548473 0.798473 0.596946 O\n0.701527 0.951527 0.903054 O\n0.250000 0.951527 0.548473 O\n0.250000 0.798473 0.701527 O\n0.596946 0.548473 0.798473 O\n0.903054 0.701527 0.951527 O\n0.451527 0.750000 0.048473 O\n0.298473 0.750000 0.201527 O\n0.201527 0.403054 0.451527 O\n0.048473 0.096946 0.298473 O\n0.048473 0.451527 0.750000 O\n0.201527 0.298473 0.750000 O\n0.451527 0.201527 0.403054 O\n0.298473 0.048473 0.096946 O\n0.750000 0.048473 0.451527 O\n0.750000 0.201527 0.298473 O\n0.403054 0.451527 0.201527 O\n0.096946 0.298473 0.048473 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.546141580647245,
"density_atomic": 0.07655855023115239,
"volume": 1880.9133606268977,
"volume_molar": 7.866059038235986,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:35:21.470000Z",
"spacegroup": 230
},
{
"id": "mp-1247702",
"created_at": "2022-09-04T14:42:24.670405Z",
"structure_string": "Ca32 Ti4 Mn28 O84\n1.0\n11.017753 -0.046146 -0.137966\n-0.062255 15.422239 -0.001338\n-0.134624 0.001084 10.994601\nCa Ti Mn O\n32 4 28 84\ndirect\n0.991130 0.109442 0.518178 Ca\n0.987970 0.116832 0.011895 Ca\n0.006111 0.623851 0.513745 Ca\n0.018282 0.622193 0.991996 Ca\n0.543681 0.125543 0.474981 Ca\n0.549975 0.126679 0.986542 Ca\n0.529906 0.630361 0.512462 Ca\n0.533757 0.621343 0.974009 Ca\n0.510356 0.386351 0.985988 Ca\n0.496280 0.380123 0.510984 Ca\n0.519559 0.860111 0.980913 Ca\n0.489673 0.865107 0.506321 Ca\n0.964972 0.387586 0.005399 Ca\n0.959274 0.388908 0.504216 Ca\n0.955141 0.876207 0.996470 Ca\n0.966017 0.870109 0.514873 Ca\n0.238880 0.392164 0.246720 Ca\n0.237488 0.404908 0.773355 Ca\n0.236543 0.882850 0.276410 Ca\n0.223478 0.873257 0.729377 Ca\n0.748637 0.379251 0.246670 Ca\n0.733896 0.384607 0.754594 Ca\n0.746638 0.864493 0.249476 Ca\n0.732341 0.866348 0.745588 Ca\n0.228157 0.121534 0.242744 Ca\n0.221019 0.113673 0.729662 Ca\n0.238527 0.624676 0.265518 Ca\n0.264844 0.630145 0.738984 Ca\n0.776456 0.118093 0.252021 Ca\n0.780592 0.124049 0.751417 Ca\n0.779814 0.622294 0.258054 Ca\n0.773931 0.623776 0.756327 Ca\n0.989947 0.992524 0.260961 Ti\n0.235013 0.989020 0.018795 Ti\n0.269311 0.231745 0.945916 Ti\n0.992595 0.254351 0.271550 Ti\n0.991705 0.994579 0.754634 Mn\n0.002081 0.501546 0.252829 Mn\n0.997474 0.499879 0.755970 Mn\n0.504277 0.990184 0.228801 Mn\n0.505379 0.995375 0.732676 Mn\n0.507322 0.490341 0.243625 Mn\n0.496247 0.500536 0.749424 Mn\n0.237818 0.004147 0.508503 Mn\n0.253961 0.516068 0.013067 Mn\n0.237105 0.494556 0.510244 Mn\n0.744569 0.999662 0.993121 Mn\n0.741595 0.996781 0.496671 Mn\n0.752129 0.503500 0.002453 Mn\n0.743997 0.502606 0.502267 Mn\n0.266469 0.245767 0.449214 Mn\n0.263550 0.753541 0.980353 Mn\n0.248195 0.749763 0.499015 Mn\n0.757709 0.250222 0.004041 Mn\n0.749785 0.250748 0.504178 Mn\n0.754044 0.745168 0.000570 Mn\n0.752377 0.746235 0.503877 Mn\n0.993173 0.258484 0.762839 Mn\n0.997496 0.749007 0.263357 Mn\n0.999033 0.750713 0.751713 Mn\n0.516839 0.252684 0.250211 Mn\n0.511662 0.247475 0.752554 Mn\n0.510918 0.751799 0.260831 Mn\n0.502843 0.746671 0.748348 Mn\n0.100477 0.770468 0.608630 O\n0.590248 0.260786 0.094454 O\n0.569917 0.250640 0.586224 O\n0.598305 0.758620 0.111412 O\n0.605459 0.762798 0.600285 O\n0.400936 0.187870 0.344024 O\n0.394316 0.179366 0.861796 O\n0.400199 0.703647 0.370603 O\n0.409769 0.730612 0.899642 O\n0.928103 0.236352 0.418802 O\n0.909659 0.239212 0.922374 O\n0.894241 0.729671 0.407902 O\n0.899825 0.733036 0.902615 O\n0.162402 0.255243 0.285407 O\n0.171783 0.252586 0.810404 O\n0.157836 0.748416 0.337918 O\n0.145348 0.737502 0.851688 O\n0.658717 0.223422 0.344180 O\n0.660551 0.227190 0.857108 O\n0.656526 0.725670 0.354031 O\n0.650418 0.727739 0.856252 O\n0.353245 0.763248 0.641484 O\n0.859732 0.268892 0.155522 O\n0.854137 0.277059 0.655848 O\n0.867273 0.771170 0.142694 O\n0.852928 0.771288 0.648594 O\n0.356218 0.512778 0.166980 O\n0.352854 0.487977 0.644049 O\n0.352195 0.022817 0.143448 O\n0.345434 0.006277 0.653032 O\n0.858288 0.483583 0.146464 O\n0.856030 0.479915 0.646917 O\n0.854815 0.979662 0.146007 O\n0.842654 0.979584 0.642207 O\n0.150929 0.008975 0.353053 O\n0.171111 0.011604 0.866911 O\n0.150103 0.507517 0.355398 O\n0.150569 0.525544 0.864495 O\n0.636566 0.022053 0.341600 O\n0.636434 0.030421 0.846755 O\n0.621344 0.528015 0.362907 O\n0.643290 0.516736 0.857420 O\n0.392771 0.510597 0.905457 O\n0.891013 0.012652 0.391900 O\n0.892654 0.013060 0.896655 O\n0.893726 0.519915 0.390373 O\n0.893539 0.517424 0.899325 O\n0.112124 0.476363 0.107672 O\n0.099158 0.473301 0.619803 O\n0.102368 0.969741 0.108386 O\n0.093061 0.982494 0.616789 O\n0.610976 0.488176 0.106445 O\n0.601846 0.484965 0.613375 O\n0.595353 0.989680 0.080065 O\n0.590039 0.991578 0.577419 O\n0.995743 0.378781 0.287072 O\n0.015471 0.379548 0.801442 O\n0.003278 0.872760 0.290610 O\n0.009700 0.873140 0.794135 O\n0.475182 0.374540 0.291932 O\n0.490374 0.374603 0.775603 O\n0.460532 0.871923 0.282479 O\n0.511511 0.870845 0.772601 O\n0.485507 0.623493 0.719750 O\n0.998557 0.124909 0.225022 O\n0.998645 0.131459 0.726844 O\n0.006508 0.626910 0.214290 O\n0.989458 0.624603 0.719993 O\n0.201912 0.146714 0.037556 O\n0.212298 0.132904 0.523043 O\n0.228028 0.650896 0.060489 O\n0.227112 0.621306 0.525104 O\n0.756335 0.125452 0.040551 O\n0.754677 0.123552 0.534063 O\n0.745251 0.624432 0.042091 O\n0.745559 0.624780 0.544184 O\n0.281104 0.373180 0.470484 O\n0.305337 0.334718 0.016492 O\n0.278460 0.883657 0.478366 O\n0.295702 0.878217 0.995684 O\n0.743702 0.377123 0.461686 O\n0.749033 0.376344 0.970898 O\n0.747927 0.872753 0.459511 O\n0.743048 0.872605 0.963951 O\n",
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"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.8726549264837264,
"density_atomic": 0.07923475431762426,
"volume": 1867.867216533796,
"volume_molar": 7.600377904699944,
"formula_full": "Ca32 Ti4 Mn28 O84",
"formula_reduced": "Ca8TiMn7O21",
"formula_anonymous": "AB7C8D21",
"energy": -1161.82834999,
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"updated_at": "2021-11-28T01:35:44.867000Z",
"spacegroup": 1
},
{
"id": "mp-1247624",
"created_at": "2022-09-04T14:39:43.871013Z",
"structure_string": "Ca32 Ti12 Mn20 O80\n1.0\n11.194283 -0.078617 -0.184843\n-0.106328 15.446599 -0.001056\n-0.179291 0.008617 11.332815\nCa Ti Mn O\n32 12 20 80\ndirect\n0.975002 0.124021 0.538463 Ca\n0.974974 0.121934 0.034031 Ca\n0.978983 0.620517 0.539958 Ca\n0.978845 0.621716 0.016280 Ca\n0.545470 0.123427 0.479937 Ca\n0.541936 0.122443 0.982148 Ca\n0.545942 0.626040 0.477508 Ca\n0.552605 0.621318 0.977458 Ca\n0.527732 0.374189 0.986408 Ca\n0.511491 0.371107 0.486843 Ca\n0.527589 0.867101 0.978096 Ca\n0.518901 0.872560 0.477075 Ca\n0.954758 0.382793 0.015443 Ca\n0.954423 0.387468 0.516124 Ca\n0.954774 0.879802 0.011822 Ca\n0.954081 0.879243 0.512964 Ca\n0.242375 0.388787 0.265643 Ca\n0.244680 0.394401 0.714827 Ca\n0.244672 0.887099 0.268124 Ca\n0.241073 0.891406 0.746629 Ca\n0.739753 0.378327 0.259197 Ca\n0.749831 0.376738 0.767034 Ca\n0.734682 0.863077 0.246057 Ca\n0.730457 0.859079 0.747489 Ca\n0.227284 0.120492 0.221685 Ca\n0.228434 0.120032 0.732456 Ca\n0.232283 0.621986 0.217814 Ca\n0.219803 0.615355 0.736956 Ca\n0.758530 0.124210 0.255372 Ca\n0.753440 0.125437 0.753524 Ca\n0.774976 0.617591 0.254191 Ca\n0.768191 0.614532 0.752249 Ca\n0.988143 0.996500 0.273828 Ti\n0.981138 0.996234 0.769642 Ti\n0.001521 0.500580 0.271817 Ti\n0.245639 0.973523 0.018806 Ti\n0.235100 0.984837 0.514046 Ti\n0.246570 0.469506 0.014663 Ti\n0.264158 0.246112 0.941821 Ti\n0.262754 0.232903 0.446916 Ti\n0.265121 0.743260 0.943184 Ti\n0.994006 0.254383 0.283707 Ti\n0.994671 0.255573 0.784114 Ti\n0.005340 0.752370 0.279264 Ti\n0.993982 0.495513 0.761888 Mn\n0.500837 0.991548 0.225184 Mn\n0.496739 0.993171 0.726213 Mn\n0.500826 0.500256 0.233366 Mn\n0.494443 0.490511 0.725932 Mn\n0.228099 0.526306 0.505230 Mn\n0.742182 0.999765 0.993968 Mn\n0.743012 0.999758 0.496166 Mn\n0.750837 0.500635 0.003168 Mn\n0.740928 0.501059 0.502245 Mn\n0.274946 0.735071 0.446373 Mn\n0.744674 0.247977 0.009779 Mn\n0.744604 0.250785 0.507023 Mn\n0.753495 0.747895 0.999533 Mn\n0.752073 0.749447 0.500222 Mn\n0.993572 0.755736 0.773431 Mn\n0.499662 0.252808 0.251458 Mn\n0.500170 0.253691 0.752078 Mn\n0.507531 0.742479 0.245807 Mn\n0.493242 0.746438 0.746050 Mn\n0.567141 0.250530 0.090184 O\n0.569186 0.250868 0.591794 O\n0.599330 0.755760 0.092690 O\n0.555615 0.753609 0.582682 O\n0.385764 0.179400 0.367272 O\n0.384469 0.185713 0.872253 O\n0.397505 0.663201 0.341314 O\n0.391585 0.684880 0.882924 O\n0.921555 0.238466 0.419630 O\n0.919708 0.237394 0.919214 O\n0.934738 0.737434 0.417636 O\n0.908361 0.743974 0.927145 O\n0.172549 0.250294 0.306389 O\n0.175608 0.258367 0.801915 O\n0.175633 0.752904 0.286550 O\n0.184004 0.755851 0.803323 O\n0.654230 0.231953 0.345072 O\n0.654675 0.234681 0.845907 O\n0.664605 0.727244 0.347129 O\n0.650677 0.723830 0.838379 O\n0.876902 0.269361 0.165580 O\n0.880578 0.266995 0.662862 O\n0.887460 0.781543 0.167931 O\n0.859114 0.777376 0.644277 O\n0.357368 0.527256 0.109962 O\n0.347753 0.518253 0.643939 O\n0.355526 0.030155 0.115483 O\n0.350540 0.031412 0.617797 O\n0.871729 0.478004 0.163818 O\n0.840864 0.477927 0.647152 O\n0.866340 0.975164 0.169772 O\n0.858651 0.975558 0.667520 O\n0.198765 0.016931 0.361689 O\n0.224592 0.010098 0.868994 O\n0.171453 0.511887 0.337317 O\n0.211924 0.500721 0.865755 O\n0.627833 0.030433 0.341107 O\n0.624692 0.032962 0.841895 O\n0.645859 0.522203 0.348013 O\n0.625038 0.515639 0.838000 O\n0.904431 0.016019 0.410376 O\n0.899255 0.015651 0.908792 O\n0.913905 0.518020 0.401236 O\n0.894763 0.510335 0.902907 O\n0.113466 0.467870 0.102112 O\n0.094509 0.478223 0.620167 O\n0.112734 0.976017 0.108894 O\n0.106251 0.976534 0.612225 O\n0.604156 0.490929 0.091818 O\n0.578144 0.495708 0.584320 O\n0.598962 0.982450 0.081852 O\n0.596898 0.984674 0.583264 O\n0.019955 0.375649 0.306071 O\n0.010545 0.374910 0.808788 O\n0.031838 0.883508 0.316598 O\n0.034335 0.888716 0.815491 O\n0.448336 0.379125 0.290771 O\n0.441653 0.376405 0.794621 O\n0.453633 0.868322 0.280409 O\n0.444382 0.872835 0.787440 O\n0.010460 0.123411 0.238678 O\n0.014822 0.122056 0.745771 O\n0.004814 0.626930 0.227159 O\n0.999736 0.620944 0.745002 O\n0.178391 0.179357 0.035434 O\n0.178401 0.165533 0.544316 O\n0.178669 0.672400 0.028946 O\n0.183638 0.653680 0.545463 O\n0.755674 0.120341 0.047041 O\n0.755828 0.122091 0.544644 O\n0.762292 0.625287 0.044492 O\n0.756437 0.627125 0.542383 O\n0.297490 0.338043 0.510607 O\n0.299410 0.352292 0.021354 O\n0.285897 0.871925 0.496591 O\n0.295048 0.856318 0.014105 O\n0.745267 0.377886 0.464694 O\n0.746153 0.376138 0.975413 O\n0.747094 0.874184 0.455039 O\n0.745370 0.874539 0.957200 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.590317180700464,
"density_atomic": 0.0735072117602694,
"volume": 1958.9914588194447,
"volume_molar": 8.192584939339195,
"formula_full": "Ca32 Ti12 Mn20 O80",
"formula_reduced": "Ca8Ti3Mn5O20",
"formula_anonymous": "A3B5C8D20",
"energy": -1161.01385337,
"energy_per_atom": -8.062596203958334,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1072.69385337,
"band_gap": 0.4654999999999996,
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"total_magnetization": 92.0000035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.571000Z",
"spacegroup": 1
},
{
"id": "mp-722342",
"created_at": "2022-09-04T14:44:28.502621Z",
"structure_string": "Na4 Ca8 B36 H32 O80\n1.0\n12.687102 0.000000 0.000000\n0.000000 10.629173 0.000000\n0.000000 1.870827 11.459673\nNa Ca B H O\n4 8 36 32 80\ndirect\n0.351508 0.468016 0.500795 Na\n0.851508 0.031984 0.499205 Na\n0.648492 0.531984 0.499205 Na\n0.148492 0.968016 0.500795 Na\n0.371476 0.969229 0.868250 Ca\n0.871476 0.530771 0.131750 Ca\n0.628524 0.030771 0.131750 Ca\n0.128524 0.469229 0.868250 Ca\n0.398806 0.134779 0.345973 Ca\n0.898806 0.365221 0.654027 Ca\n0.601194 0.865221 0.654027 Ca\n0.101194 0.634779 0.345973 Ca\n0.413688 0.159732 0.063422 B\n0.913688 0.340268 0.936578 B\n0.586312 0.840268 0.936578 B\n0.086312 0.659732 0.063422 B\n0.068818 0.313055 0.429901 B\n0.568818 0.186945 0.570099 B\n0.931182 0.686945 0.570099 B\n0.431182 0.813055 0.429901 B\n0.281648 0.319645 0.111899 B\n0.781648 0.180355 0.888101 B\n0.718352 0.680355 0.888101 B\n0.218352 0.819645 0.111899 B\n0.478954 0.672538 0.053610 B\n0.978954 0.827462 0.946390 B\n0.521046 0.327462 0.946390 B\n0.021046 0.172538 0.053610 B\n0.261492 0.727994 0.499408 B\n0.761492 0.772006 0.500592 B\n0.738508 0.272006 0.500592 B\n0.238508 0.227994 0.499408 B\n0.119621 0.597303 0.609112 B\n0.619621 0.902697 0.390888 B\n0.880379 0.402697 0.390888 B\n0.380379 0.097303 0.609112 B\n0.669639 0.703039 0.092756 B\n0.169639 0.796961 0.907244 B\n0.330361 0.296961 0.907244 B\n0.830361 0.203039 0.092756 B\n0.770919 0.606146 0.688522 B\n0.270919 0.893854 0.311478 B\n0.229081 0.393854 0.311478 B\n0.729081 0.106146 0.688522 B\n0.210584 0.756647 0.705736 B\n0.710584 0.743353 0.294264 B\n0.789416 0.243353 0.294264 B\n0.289416 0.256647 0.705736 B\n0.885840 0.530136 0.856145 H\n0.385840 0.969864 0.143855 H\n0.114160 0.469864 0.143855 H\n0.614160 0.030136 0.856145 H\n0.310261 0.551816 0.231351 H\n0.810261 0.948184 0.768649 H\n0.689739 0.448184 0.768649 H\n0.189739 0.051816 0.231351 H\n0.542060 0.579791 0.267520 H\n0.042060 0.920209 0.732480 H\n0.457940 0.420209 0.732480 H\n0.957940 0.079791 0.267520 H\n0.861414 0.596281 0.370655 H\n0.361414 0.903719 0.629345 H\n0.138586 0.403719 0.629345 H\n0.638586 0.096281 0.370655 H\n0.328789 0.630150 0.026758 H\n0.828789 0.869850 0.973242 H\n0.671211 0.369850 0.973242 H\n0.171211 0.130150 0.026758 H\n0.470545 0.639627 0.784451 H\n0.970545 0.860373 0.215549 H\n0.529455 0.360373 0.215549 H\n0.029455 0.139627 0.784451 H\n0.551060 0.417627 0.646934 H\n0.051060 0.082373 0.353066 H\n0.448940 0.582373 0.353066 H\n0.948940 0.917627 0.646934 H\n0.438922 0.662466 0.651882 H\n0.938922 0.837534 0.348118 H\n0.561078 0.337534 0.348118 H\n0.061078 0.162466 0.651882 H\n0.285605 0.297982 0.391751 O\n0.785605 0.202018 0.608249 O\n0.714395 0.702018 0.608249 O\n0.214395 0.797982 0.391751 O\n0.252381 0.806164 0.598587 O\n0.752381 0.693836 0.401413 O\n0.747619 0.193836 0.401413 O\n0.247619 0.306164 0.598587 O\n0.219390 0.370521 0.188615 O\n0.719390 0.129479 0.811385 O\n0.780610 0.629479 0.811385 O\n0.280610 0.870521 0.188615 O\n0.035270 0.675405 0.543392 O\n0.535270 0.824595 0.456608 O\n0.964730 0.324595 0.456608 O\n0.464730 0.175405 0.543392 O\n0.352294 0.149712 0.717863 O\n0.852294 0.350288 0.282137 O\n0.647706 0.850288 0.282137 O\n0.147706 0.649712 0.717863 O\n0.380748 0.907309 0.354637 O\n0.880748 0.592691 0.645363 O\n0.619252 0.092691 0.645363 O\n0.119252 0.407309 0.354637 O\n0.290564 0.104773 0.530225 O\n0.790564 0.395227 0.469775 O\n0.709436 0.895227 0.469775 O\n0.209436 0.604773 0.530225 O\n0.376384 0.707610 0.485319 O\n0.876384 0.792390 0.514681 O\n0.623616 0.292390 0.514681 O\n0.123616 0.207610 0.485319 O\n0.085405 0.464474 0.649978 O\n0.585405 0.035526 0.350022 O\n0.914595 0.535526 0.350022 O\n0.414595 0.964474 0.649978 O\n0.149896 0.663120 0.957644 O\n0.649896 0.836880 0.042356 O\n0.850104 0.336880 0.042356 O\n0.350104 0.163120 0.957644 O\n0.018426 0.274539 0.964232 O\n0.518426 0.225461 0.035768 O\n0.981574 0.725461 0.035768 O\n0.481574 0.774539 0.964232 O\n0.233192 0.816085 0.800340 O\n0.733192 0.683915 0.199660 O\n0.766808 0.183915 0.199660 O\n0.266808 0.316085 0.800340 O\n0.056493 0.531022 0.117385 O\n0.556493 0.968978 0.882615 O\n0.943507 0.468978 0.882615 O\n0.443507 0.031022 0.117385 O\n0.266301 0.358904 0.992648 O\n0.766301 0.141096 0.007352 O\n0.733699 0.641096 0.007352 O\n0.233699 0.858904 0.992648 O\n0.277702 0.522594 0.307380 O\n0.777702 0.977406 0.692620 O\n0.722298 0.477406 0.692620 O\n0.222298 0.022594 0.307380 O\n0.356365 0.227289 0.149129 O\n0.856365 0.272711 0.850871 O\n0.643635 0.772711 0.850871 O\n0.143635 0.727289 0.149129 O\n0.566953 0.633137 0.119023 O\n0.066953 0.866863 0.880977 O\n0.433047 0.366863 0.880977 O\n0.933047 0.133137 0.119023 O\n0.468125 0.703682 0.714581 O\n0.968125 0.796318 0.285419 O\n0.531875 0.296318 0.285419 O\n0.031875 0.203682 0.714581 O\n0.386300 0.604063 0.081554 O\n0.886300 0.895937 0.918446 O\n0.613700 0.395937 0.918446 O\n0.113700 0.104063 0.081554 O\n0.521858 0.553942 0.350984 O\n0.021858 0.946058 0.649016 O\n0.478142 0.446058 0.649016 O\n0.978142 0.053942 0.350984 O\n",
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"elements": [
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],
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"volume": 1545.3758901629005,
"volume_molar": 5.816544461044553,
"formula_full": "Na4 Ca8 B36 H32 O80",
"formula_reduced": "NaCa2B9(H2O5)4",
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"energy": -1160.78656607,
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"total_magnetization": 4.73e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.528000Z",
"spacegroup": 14
}
]
}