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{
"id": "mp-1265318",
"created_at": "2022-09-04T14:45:00.275803Z",
"structure_string": "Y8 Be12 Fe6 Si12 O60\n1.0\n7.749874 0.000000 0.000000\n-0.023249 10.145172 0.000000\n-0.011417 -0.145875 14.061022\nY Be Fe Si O\n8 12 6 12 60\ndirect\n0.395823 0.168942 0.662274 Y\n0.396644 0.168172 0.002097 Y\n0.893069 0.333948 0.670405 Y\n0.892637 0.330894 0.333678 Y\n0.601518 0.833148 0.670557 Y\n0.600024 0.829109 0.337403 Y\n0.104560 0.666234 0.334496 Y\n0.104938 0.670788 0.993647 Y\n0.094603 0.154209 0.852601 Be\n0.094785 0.157744 0.513604 Be\n0.082659 0.156542 0.182529 Be\n0.591831 0.349702 0.817832 Be\n0.585646 0.339174 0.481096 Be\n0.592006 0.342523 0.151553 Be\n0.901230 0.848870 0.815236 Be\n0.913957 0.842391 0.488165 Be\n0.914477 0.840447 0.148999 Be\n0.408549 0.654019 0.849406 Be\n0.410244 0.657957 0.517826 Be\n0.411655 0.655607 0.183080 Be\n0.000508 0.000936 0.998014 Fe\n0.996356 0.997947 0.667452 Fe\n0.003121 0.002579 0.334166 Fe\n0.505545 0.500229 0.002357 Fe\n0.492276 0.502164 0.663828 Fe\n0.499307 0.493107 0.333518 Fe\n0.230593 0.405137 0.831633 Si\n0.233821 0.416268 0.492167 Si\n0.218590 0.421251 0.160660 Si\n0.728569 0.095038 0.841905 Si\n0.733423 0.085403 0.506091 Si\n0.723340 0.077278 0.166311 Si\n0.762867 0.594883 0.837469 Si\n0.778267 0.577269 0.507866 Si\n0.776585 0.583627 0.171916 Si\n0.264236 0.912357 0.822797 Si\n0.286774 0.913927 0.493832 Si\n0.268004 0.918578 0.167589 Si\n0.399435 0.366453 0.759924 O\n0.402056 0.366372 0.428185 O\n0.390162 0.364933 0.100433 O\n0.907210 0.130086 0.901261 O\n0.904690 0.131721 0.575032 O\n0.881748 0.136034 0.236392 O\n0.592580 0.622025 0.907161 O\n0.610091 0.635184 0.569820 O\n0.603594 0.641029 0.234963 O\n0.087865 0.875729 0.758683 O\n0.106994 0.860499 0.437046 O\n0.114987 0.861500 0.093982 O\n0.559624 0.351666 0.930213 O\n0.572793 0.341861 0.596355 O\n0.614483 0.360721 0.263056 O\n0.092876 0.149370 0.734663 O\n0.050807 0.158035 0.405458 O\n0.105015 0.133793 0.069712 O\n0.444757 0.653979 0.737835 O\n0.411998 0.654519 0.402327 O\n0.396372 0.635616 0.071001 O\n0.787245 0.974219 0.767151 O\n0.796558 0.962583 0.433050 O\n0.821990 0.969454 0.096600 O\n0.404176 0.968604 0.746516 O\n0.422100 0.953867 0.413423 O\n0.415161 0.981962 0.098736 O\n0.924626 0.560085 0.904024 O\n0.902452 0.500534 0.578291 O\n0.909789 0.535176 0.255504 O\n0.202732 0.274716 0.895260 O\n0.175264 0.291171 0.559922 O\n0.125860 0.302945 0.217681 O\n0.075683 0.436288 0.759274 O\n0.092345 0.468461 0.414840 O\n0.096808 0.499323 0.087403 O\n0.292384 0.531079 0.898193 O\n0.306526 0.533866 0.564392 O\n0.300108 0.531658 0.239199 O\n0.573998 0.061767 0.912539 O\n0.587613 0.042341 0.583056 O\n0.595220 0.993154 0.235296 O\n0.704431 0.468622 0.766180 O\n0.698632 0.468656 0.429926 O\n0.691984 0.468906 0.101294 O\n0.205253 0.027990 0.901433 O\n0.210380 0.036253 0.562687 O\n0.183140 0.032699 0.236843 O\n0.308635 0.781654 0.883579 O\n0.365060 0.799872 0.562280 O\n0.328197 0.789667 0.230050 O\n0.791066 0.727247 0.775386 O\n0.847801 0.702533 0.444126 O\n0.856406 0.701836 0.108972 O\n0.676731 0.217838 0.770360 O\n0.696374 0.216676 0.444095 O\n0.632526 0.197999 0.111701 O\n0.940204 0.852108 0.927428 O\n0.883766 0.865579 0.598040 O\n0.927599 0.841091 0.265714 O\n",
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"density_atomic": 0.08864518115655445,
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"formula_full": "Y8 Be12 Fe6 Si12 O60",
"formula_reduced": "Y4Be6Fe3(SiO5)6",
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"energy": -794.32958376,
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"updated_at": "2021-11-28T01:36:44.990000Z",
"spacegroup": 1
},
{
"id": "mp-1175660",
"created_at": "2022-09-04T14:45:00.296645Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.816369 0.000000 0.000000\n-1.476735 -6.397680 0.000000\n-1.370366 0.198911 -7.630763\nLi Mn Co O\n9 2 5 16\ndirect\n0.130153 0.134061 0.382026 Li\n0.621091 0.619397 0.873303 Li\n0.367198 0.862105 0.613372 Li\n0.874944 0.379350 0.129332 Li\n0.632802 0.137895 0.386628 Li\n0.125056 0.620650 0.870668 Li\n0.869847 0.865939 0.617974 Li\n0.378909 0.380603 0.126697 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.249954 0.731431 0.260962 Co\n0.750046 0.268569 0.739038 Co\n0.000000 0.500000 0.500000 Co\n0.744351 0.740498 0.263574 Co\n0.255649 0.259502 0.736426 Co\n0.805652 0.057279 0.163178 O\n0.290866 0.551419 0.678588 O\n0.054885 0.794707 0.438192 O\n0.553385 0.290669 0.935400 O\n0.303235 0.046992 0.167992 O\n0.817727 0.545772 0.683259 O\n0.566132 0.819761 0.421169 O\n0.060422 0.287680 0.929230 O\n0.433868 0.180239 0.578831 O\n0.939578 0.712320 0.070770 O\n0.696765 0.953008 0.832008 O\n0.182273 0.454228 0.316741 O\n0.945115 0.205293 0.561808 O\n0.446615 0.709331 0.064600 O\n0.194348 0.942721 0.836822 O\n0.709134 0.448581 0.321412 O\n",
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"volume": 283.95036416770665,
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"formula_full": "Li9 Mn2 Co5 O16",
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"updated_at": "2021-11-28T01:36:48.169000Z",
"spacegroup": 2
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{
"id": "mp-1378984",
"created_at": "2022-09-04T14:45:00.301006Z",
"structure_string": "Ca4 Y2 Sn2 O10\n1.0\n-5.972164 0.000000 0.000000\n-0.067476 -6.040643 0.000000\n2.807704 2.921089 7.723352\nCa Y Sn O\n4 2 2 10\ndirect\n0.371979 0.818711 0.747285 Ca\n0.127014 0.551280 0.245583 Ca\n0.637781 0.089103 0.238990 Ca\n0.863203 0.318268 0.752786 Ca\n0.722950 0.639072 0.456022 Y\n0.279809 0.192140 0.534188 Y\n0.506346 0.518543 0.998768 Sn\n0.989730 0.966396 0.970143 Sn\n0.588191 0.324680 0.504027 O\n0.388034 0.819453 0.486363 O\n0.223464 0.458336 0.760957 O\n0.789782 0.736599 0.244972 O\n0.979349 0.917316 0.703855 O\n0.989984 0.349095 0.384895 O\n0.306221 0.813058 0.065500 O\n0.724130 0.679430 0.892898 O\n0.582272 0.196010 0.848727 O\n0.436513 0.386805 0.167633 O\n",
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"density": 4.383624152053136,
"density_atomic": 0.06460286542090293,
"volume": 278.6254120885466,
"volume_molar": 9.321785838390184,
"formula_full": "Ca4 Y2 Sn2 O10",
"formula_reduced": "Ca2YSnO5",
"formula_anonymous": "ABC2D5",
"energy": -131.95471933,
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{
"id": "mp-864963",
"created_at": "2022-09-04T14:45:00.375901Z",
"structure_string": "Dy2 Cu1 Ir1\n1.0\n0.000000 3.435965 3.435965\n3.435965 0.000000 3.435965\n3.435965 3.435965 0.000000\nDy Cu Ir\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Dy\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ir\n",
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"formula_full": "Dy2 Cu1 Ir1",
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"spacegroup": 225
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{
"id": "mp-19983",
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"structure_string": "Ti2 Cu2 Sn2\n1.0\n2.208883 -3.825898 0.000000\n2.208883 3.825898 0.000000\n0.000000 0.000000 6.038120\nTi Cu Sn\n2 2 2\ndirect\n0.000000 0.000000 0.999970 Ti\n0.000000 0.000000 0.499970 Ti\n0.333333 0.666667 0.777026 Cu\n0.666667 0.333333 0.277026 Cu\n0.333333 0.666667 0.245004 Sn\n0.666667 0.333333 0.745004 Sn\n",
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"formula_full": "Ti2 Cu2 Sn2",
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{
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{
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"structure_string": "Ca2 Ge4 Pt4\n1.0\n4.274682 0.000000 0.000000\n0.000000 4.286633 0.000000\n0.000000 0.066702 10.501881\nCa Ge Pt\n2 4 4\ndirect\n0.250000 0.250931 0.251112 Ca\n0.750000 0.749069 0.748888 Ca\n0.250000 0.239008 0.867336 Ge\n0.750000 0.760992 0.132664 Ge\n0.250000 0.748541 0.500351 Ge\n0.750000 0.251459 0.499649 Ge\n0.250000 0.246439 0.633381 Pt\n0.750000 0.753561 0.366619 Pt\n0.250000 0.738318 0.999514 Pt\n0.750000 0.261682 0.000486 Pt\n",
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"formula_full": "Ca2 Ge4 Pt4",
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{
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{
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"structure_string": "Nb12 In4 Se48\n1.0\n9.224786 0.000000 0.000000\n0.000000 9.224786 0.000000\n0.000000 0.000000 19.651513\nNb In Se\n12 4 48\ndirect\n0.500000 0.000000 0.750000 Nb\n0.000000 0.500000 0.750000 Nb\n0.500000 0.000000 0.250000 Nb\n0.000000 0.500000 0.250000 Nb\n0.000000 0.500000 0.592292 Nb\n0.500000 0.000000 0.592292 Nb\n0.500000 0.000000 0.907708 Nb\n0.000000 0.500000 0.907708 Nb\n0.000000 0.500000 0.407708 Nb\n0.500000 0.000000 0.407708 Nb\n0.500000 0.000000 0.092292 Nb\n0.000000 0.500000 0.092292 Nb\n0.500000 0.500000 0.664186 In\n0.000000 0.000000 0.835814 In\n0.500000 0.500000 0.335814 In\n0.000000 0.000000 0.164186 In\n0.931195 0.276200 0.670630 Se\n0.068805 0.723800 0.670630 Se\n0.776200 0.431195 0.829370 Se\n0.276200 0.068805 0.670630 Se\n0.723800 0.931195 0.670630 Se\n0.568805 0.776200 0.829370 Se\n0.431195 0.223800 0.829370 Se\n0.223800 0.568805 0.829370 Se\n0.068805 0.723800 0.329370 Se\n0.931195 0.276200 0.329370 Se\n0.223800 0.568805 0.170630 Se\n0.723800 0.931195 0.329370 Se\n0.276200 0.068805 0.329370 Se\n0.431195 0.223800 0.170630 Se\n0.568805 0.776200 0.170630 Se\n0.194975 0.618154 0.500000 Se\n0.776200 0.431195 0.170630 Se\n0.705974 0.118751 0.165998 Se\n0.294026 0.881249 0.165998 Se\n0.618751 0.205974 0.334002 Se\n0.381249 0.794026 0.334002 Se\n0.881249 0.705974 0.165998 Se\n0.794026 0.618751 0.334002 Se\n0.205974 0.381249 0.334002 Se\n0.881249 0.705974 0.834002 Se\n0.294026 0.881249 0.834002 Se\n0.705974 0.118751 0.834002 Se\n0.381249 0.794026 0.665998 Se\n0.618751 0.205974 0.665998 Se\n0.118751 0.294026 0.834002 Se\n0.205974 0.381249 0.665998 Se\n0.794026 0.618751 0.665998 Se\n0.214212 0.456389 0.000000 Se\n0.543611 0.214212 0.000000 Se\n0.456389 0.785788 0.000000 Se\n0.714212 0.043611 0.500000 Se\n0.285788 0.956389 0.500000 Se\n0.785788 0.543611 0.000000 Se\n0.956389 0.714212 0.500000 Se\n0.043611 0.285788 0.500000 Se\n0.881846 0.305025 0.000000 Se\n0.694975 0.881846 0.000000 Se\n0.305025 0.118154 0.000000 Se\n0.381846 0.194975 0.500000 Se\n0.618154 0.805025 0.500000 Se\n0.118154 0.694975 0.000000 Se\n0.805025 0.381846 0.500000 Se\n0.118751 0.294026 0.165998 Se\n",
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