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{
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{
"id": "mp-568011",
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"structure_string": "K6 P10 Ru2 Se20\n1.0\n7.424637 0.000000 0.000000\n0.000000 11.377415 0.000000\n0.000000 0.682451 12.665353\nK P Ru Se\n6 10 2 20\ndirect\n0.250000 0.987091 0.607814 K\n0.750000 0.012909 0.392186 K\n0.250000 0.098153 0.068871 K\n0.250000 0.472700 0.612225 K\n0.750000 0.901847 0.931129 K\n0.750000 0.527300 0.387775 K\n0.750000 0.276088 0.591356 P\n0.520116 0.476128 0.916324 P\n0.479884 0.523872 0.083676 P\n0.250000 0.864045 0.273896 P\n0.250000 0.723912 0.408644 P\n0.750000 0.135955 0.726104 P\n0.250000 0.722668 0.942309 P\n0.979884 0.476128 0.916324 P\n0.020116 0.523872 0.083676 P\n0.750000 0.277332 0.057691 P\n0.250000 0.649907 0.114982 Ru\n0.750000 0.350093 0.885018 Ru\n0.250000 0.906073 0.881268 Se\n0.750000 0.962273 0.666931 Se\n0.250000 0.379011 0.879061 Se\n0.995481 0.257774 0.500378 Se\n0.475865 0.813359 0.168718 Se\n0.490135 0.659119 0.838423 Se\n0.009865 0.659119 0.838423 Se\n0.504519 0.257774 0.500378 Se\n0.250000 0.037727 0.333069 Se\n0.509865 0.340881 0.161577 Se\n0.750000 0.620989 0.120939 Se\n0.524135 0.186641 0.831282 Se\n0.250000 0.561731 0.312205 Se\n0.975865 0.186641 0.831282 Se\n0.495481 0.742226 0.499622 Se\n0.990135 0.340881 0.161577 Se\n0.750000 0.093927 0.118732 Se\n0.024135 0.813359 0.168718 Se\n0.004519 0.742226 0.499622 Se\n0.750000 0.438269 0.687795 Se\n",
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},
{
"id": "mp-1186501",
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"structure_string": "Pm3 Ga1\n1.0\n4.832256 0.000000 0.000000\n0.000000 4.832256 0.000000\n0.000000 0.000000 4.832256\nPm Ga\n3 1\ndirect\n0.000000 0.500000 0.500000 Pm\n0.500000 0.000000 0.500000 Pm\n0.500000 0.500000 0.000000 Pm\n0.000000 0.000000 0.000000 Ga\n",
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"formula_full": "Pm3 Ga1",
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"updated_at": "2021-11-28T01:37:29.155000Z",
"spacegroup": 221
},
{
"id": "mp-1213045",
"created_at": "2022-09-04T14:46:23.244913Z",
"structure_string": "Dy14 Ru4 C22\n1.0\n3.447552 0.000000 0.000000\n-1.723776 8.292630 0.000000\n0.000000 0.000000 19.972300\nDy Ru C\n14 4 22\ndirect\n0.897674 0.795349 0.250000 Dy\n0.102326 0.204651 0.750000 Dy\n0.278202 0.556403 0.655169 Dy\n0.721798 0.443597 0.344831 Dy\n0.721798 0.443597 0.155169 Dy\n0.278202 0.556403 0.844831 Dy\n0.338798 0.677596 0.019330 Dy\n0.661202 0.322404 0.980670 Dy\n0.661202 0.322404 0.519330 Dy\n0.338798 0.677596 0.480670 Dy\n0.522627 0.045254 0.127119 Dy\n0.477373 0.954746 0.872881 Dy\n0.477373 0.954746 0.627119 Dy\n0.522627 0.045254 0.372881 Dy\n0.081286 0.162571 0.250000 Ru\n0.918714 0.837429 0.750000 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.278731 0.557463 0.250000 C\n0.721269 0.442537 0.750000 C\n0.504529 0.009057 0.250000 C\n0.495471 0.990943 0.750000 C\n0.073596 0.147193 0.579168 C\n0.926404 0.852807 0.420832 C\n0.926404 0.852807 0.079168 C\n0.073596 0.147193 0.920832 C\n0.132544 0.265088 0.622600 C\n0.867456 0.734912 0.377400 C\n0.867456 0.734912 0.122600 C\n0.132544 0.265088 0.877400 C\n0.205840 0.411680 0.063239 C\n0.794160 0.588320 0.936761 C\n0.794160 0.588320 0.563239 C\n0.205840 0.411680 0.436761 C\n0.198354 0.396708 0.250000 C\n0.801646 0.603292 0.750000 C\n0.127094 0.254187 0.083986 C\n0.872906 0.745813 0.916014 C\n0.872906 0.745813 0.583986 C\n0.127094 0.254187 0.416014 C\n",
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"elements": [
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"C"
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"density": 8.56020597904244,
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"volume": 570.9935399691733,
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"formula_full": "Dy14 Ru4 C22",
"formula_reduced": "Dy7Ru2C11",
"formula_anonymous": "A2B7C11",
"energy": -315.59522467,
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"spacegroup": 63
},
{
"id": "mp-772560",
"created_at": "2022-09-04T14:46:23.249630Z",
"structure_string": "Li9 V12 Cr7 O48\n1.0\n5.033895 0.000000 0.000000\n0.014986 10.216159 0.000000\n0.153953 0.028925 17.135306\nLi V Cr O\n9 12 7 48\ndirect\n0.097355 0.250509 0.250339 Li\n0.250233 0.418330 0.969571 Li\n0.252508 0.581602 0.471891 Li\n0.253714 0.918778 0.472338 Li\n0.243941 0.254108 0.803390 Li\n0.753103 0.751150 0.192748 Li\n0.752034 0.919170 0.028556 Li\n0.750216 0.251281 0.700732 Li\n0.901163 0.750478 0.748847 Li\n0.224033 0.749003 0.943965 V\n0.224962 0.028669 0.654986 V\n0.223644 0.471885 0.654665 V\n0.286677 0.526618 0.154243 V\n0.285541 0.973729 0.157471 V\n0.287233 0.250698 0.443848 V\n0.714705 0.750165 0.558298 V\n0.715839 0.472988 0.842590 V\n0.716053 0.025654 0.846127 V\n0.772572 0.529190 0.343056 V\n0.774227 0.970660 0.343724 V\n0.775637 0.248906 0.056112 V\n0.237471 0.753478 0.297753 Cr\n0.244478 0.068865 0.974659 Cr\n0.404333 0.749262 0.750725 Cr\n0.597132 0.248926 0.248559 Cr\n0.763024 0.067276 0.527115 Cr\n0.760597 0.432826 0.527926 Cr\n0.760133 0.568474 0.023100 Cr\n0.065539 0.236010 0.996088 O\n0.059981 0.616635 0.366200 O\n0.060709 0.882816 0.368653 O\n0.099222 0.627669 0.213224 O\n0.084208 0.874334 0.217333 O\n0.082168 0.118503 0.465644 O\n0.080325 0.382016 0.465753 O\n0.092445 0.009704 0.073817 O\n0.073561 0.495928 0.076806 O\n0.167007 0.747395 0.843498 O\n0.171918 0.620848 0.704251 O\n0.176126 0.878304 0.706019 O\n0.369238 0.122812 0.207750 O\n0.366019 0.381434 0.204012 O\n0.365478 0.251061 0.344825 O\n0.436926 0.496878 0.573707 O\n0.436560 0.002934 0.574744 O\n0.400350 0.891468 0.966316 O\n0.440587 0.623054 0.966114 O\n0.399320 0.125691 0.712277 O\n0.408138 0.375515 0.709539 O\n0.414087 0.110875 0.880744 O\n0.451793 0.383441 0.871443 O\n0.452878 0.750162 0.497919 O\n0.581653 0.249603 0.507793 O\n0.579740 0.609711 0.120463 O\n0.554157 0.888341 0.130041 O\n0.559801 0.626686 0.291285 O\n0.553899 0.874611 0.293622 O\n0.561107 0.123150 0.033674 O\n0.601805 0.392592 0.034088 O\n0.602686 0.014597 0.429852 O\n0.602384 0.485528 0.428860 O\n0.628738 0.751576 0.657550 O\n0.628459 0.623728 0.792762 O\n0.632882 0.881172 0.796737 O\n0.829005 0.118740 0.292664 O\n0.824940 0.379964 0.290908 O\n0.831211 0.247466 0.157088 O\n0.913547 0.511173 0.929274 O\n0.928587 0.994238 0.925736 O\n0.909779 0.607457 0.538035 O\n0.910047 0.893289 0.537456 O\n0.895105 0.121986 0.787577 O\n0.915809 0.381487 0.785062 O\n0.922210 0.113465 0.620530 O\n0.921606 0.384754 0.619262 O\n0.933705 0.736523 0.005667 O\n",
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"elements": [
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"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 3.4026216162145406,
"density_atomic": 0.08624420671679721,
"volume": 881.2186104228841,
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"formula_full": "Li9 V12 Cr7 O48",
"formula_reduced": "Li9V12Cr7O48",
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"energy": -603.97793641,
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"spacegroup": 1
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{
"id": "mp-1196419",
"created_at": "2022-09-04T14:46:23.259781Z",
"structure_string": "Ta6 Bi14 O36\n1.0\n6.703629 0.000000 0.000000\n-0.009231 7.677686 0.000000\n-1.156198 -3.826181 16.300549\nTa Bi O\n6 14 36\ndirect\n0.095042 0.815632 0.122171 Ta\n0.100402 0.311228 0.118257 Ta\n0.502573 0.497932 0.498264 Ta\n0.864585 0.697152 0.896998 Ta\n0.497110 0.001780 0.500556 Ta\n0.862203 0.199131 0.895520 Ta\n0.803582 0.899130 0.322294 Bi\n0.291024 0.162298 0.323752 Bi\n0.302065 0.648371 0.294388 Bi\n0.141747 0.110701 0.722201 Bi\n0.673266 0.356462 0.708150 Bi\n0.147704 0.611338 0.723469 Bi\n0.804898 0.392367 0.292526 Bi\n0.637170 0.568119 0.110769 Bi\n0.026441 0.745446 0.500874 Bi\n0.394136 0.950648 0.896336 Bi\n0.967366 0.258794 0.506315 Bi\n0.336035 0.454350 0.906938 Bi\n0.673703 0.839197 0.682529 Bi\n0.576719 0.057512 0.118250 Bi\n0.037331 0.573726 0.142636 O\n0.132368 0.334249 0.242475 O\n0.833046 0.669829 0.768391 O\n0.134164 0.915233 0.242909 O\n0.835624 0.095614 0.769254 O\n0.163612 0.146847 0.865771 O\n0.375007 0.758439 0.108511 O\n0.371143 0.359475 0.104068 O\n0.797033 0.286861 0.149743 O\n0.974776 0.283648 0.006228 O\n0.467354 0.764795 0.527865 O\n0.637195 0.615867 0.240705 O\n0.796225 0.530594 0.483881 O\n0.146399 0.052622 0.099891 O\n0.792304 0.938629 0.466123 O\n0.984076 0.335800 0.668772 O\n0.000548 0.676955 0.352319 O\n0.806012 0.954256 0.908139 O\n0.560384 0.135595 0.246688 O\n0.598223 0.098532 0.615327 O\n0.405709 0.886443 0.768357 O\n0.570197 0.517333 0.619707 O\n0.910555 0.434130 0.867482 O\n0.992172 0.828468 0.641099 O\n0.325075 0.392884 0.776585 O\n0.582139 0.250572 0.906195 O\n0.163805 0.722185 0.864096 O\n0.554531 0.236861 0.472333 O\n0.793944 0.859092 0.142309 O\n0.585265 0.657852 0.910321 O\n0.443241 0.898941 0.376132 O\n0.448449 0.487547 0.377964 O\n0.221472 0.057732 0.513531 O\n0.962313 0.178421 0.370234 O\n0.215717 0.457733 0.508369 O\n0.987278 0.723260 0.004633 O\n",
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{
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"structure_string": "Sr8 Si4 Cl8 O12\n1.0\n-5.647610 5.647610 4.835744\n5.647610 -5.647610 4.835744\n5.647610 5.647610 -4.835744\nSr Si Cl O\n8 4 8 12\ndirect\n0.519079 0.688667 0.667557 Sr\n0.311333 0.978890 0.830412 Sr\n0.688667 0.021110 0.169588 Sr\n0.021110 0.851522 0.332443 Sr\n0.851522 0.519079 0.830412 Sr\n0.148478 0.480921 0.169588 Sr\n0.480921 0.311333 0.332443 Sr\n0.978890 0.148478 0.667557 Sr\n0.317949 0.596543 0.914492 Si\n0.403457 0.317949 0.721406 Si\n0.596543 0.682051 0.278594 Si\n0.682051 0.403457 0.085508 Si\n0.744899 0.096393 0.841292 Cl\n0.201019 0.201019 0.000000 Cl\n0.903607 0.744899 0.648506 Cl\n0.798981 0.798981 0.000000 Cl\n0.096393 0.255101 0.351494 Cl\n0.250000 0.750000 0.500000 Cl\n0.255101 0.903607 0.158708 Cl\n0.750000 0.250000 0.500000 Cl\n0.335892 0.449686 0.785578 O\n0.890647 0.516451 0.115657 O\n0.400794 0.774991 0.884343 O\n0.664108 0.550314 0.214422 O\n0.225009 0.109353 0.625804 O\n0.109353 0.483549 0.884343 O\n0.774991 0.890647 0.374196 O\n0.483549 0.599206 0.374196 O\n0.516451 0.400794 0.625804 O\n0.550314 0.335892 0.886205 O\n0.449686 0.664108 0.113795 O\n0.599206 0.225009 0.115657 O\n",
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{
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"structure_string": "Sc2 Fe8 Si4\n1.0\n6.881883 0.000000 0.000000\n0.000000 6.881883 0.000000\n0.000000 0.000000 3.767115\nSc Fe Si\n2 8 4\ndirect\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.590388 0.147902 0.500000 Fe\n0.409612 0.852098 0.500000 Fe\n0.090388 0.352098 0.000000 Fe\n0.909612 0.647902 0.000000 Fe\n0.147902 0.590388 0.500000 Fe\n0.852098 0.409612 0.500000 Fe\n0.352098 0.090388 0.000000 Fe\n0.647902 0.909612 0.000000 Fe\n0.717338 0.717338 0.500000 Si\n0.282662 0.282662 0.500000 Si\n0.217338 0.782662 0.000000 Si\n0.782662 0.217338 0.000000 Si\n",
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{
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