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{
"id": "mp-849567",
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"structure_string": "Li10 Mn12 B12 O36\n1.0\n8.251868 0.000000 0.000000\n-4.118337 7.831500 0.000000\n-4.120466 -2.775981 11.696998\nLi Mn B O\n10 12 12 36\ndirect\n0.823134 0.103751 0.802402 Li\n0.893616 0.918075 0.193033 Li\n0.912260 0.609858 0.626130 Li\n0.659929 0.358321 0.378467 Li\n0.161223 0.863789 0.880570 Li\n0.072502 0.346359 0.050865 Li\n0.568662 0.849622 0.555544 Li\n0.149315 0.158031 0.443106 Li\n0.394764 0.409018 0.693309 Li\n0.410659 0.113617 0.130868 Li\n0.392453 0.752310 0.751889 Mn\n0.532026 0.531758 0.155110 Mn\n0.764117 0.767683 0.410457 Mn\n0.584075 0.215394 0.593278 Mn\n0.820118 0.481745 0.839490 Mn\n0.638837 0.007895 0.997816 Mn\n0.286098 0.274594 0.906752 Mn\n0.035412 0.020343 0.658126 Mn\n0.333401 0.960976 0.344380 Mn\n0.071625 0.710604 0.094770 Mn\n0.148124 0.511127 0.498482 Mn\n0.902983 0.267819 0.250937 Mn\n0.206305 0.869835 0.540412 B\n0.044169 0.377727 0.710007 B\n0.286406 0.629532 0.966575 B\n0.256285 0.243896 0.248504 B\n0.005303 0.004512 0.002348 B\n0.503096 0.495326 0.505313 B\n0.752561 0.753529 0.743645 B\n0.461603 0.122577 0.794180 B\n0.528779 0.875031 0.197595 B\n0.718324 0.385531 0.048345 B\n0.794927 0.124202 0.456810 B\n0.940527 0.621024 0.285387 B\n0.321786 0.793150 0.576380 O\n0.381183 0.534444 0.999697 O\n0.352127 0.765982 0.914739 O\n0.101897 0.519468 0.659930 O\n0.039244 0.143837 0.946806 O\n0.853332 0.942877 0.039817 O\n0.875102 0.316631 0.734636 O\n0.028472 0.808101 0.555496 O\n0.110894 0.574783 0.985247 O\n0.756460 0.562537 0.296531 O\n0.633361 0.430338 0.520096 O\n0.387457 0.180046 0.274672 O\n0.891046 0.696775 0.765824 O\n0.571446 0.039448 0.824540 O\n0.633599 0.786526 0.227371 O\n0.789425 0.534573 0.004435 O\n0.270289 0.011075 0.489031 O\n0.523124 0.265365 0.743902 O\n0.287123 0.375355 0.189776 O\n0.546241 0.649505 0.470683 O\n0.792212 0.906520 0.703428 O\n0.331737 0.402801 0.527773 O\n0.579567 0.657393 0.759956 O\n0.092936 0.168817 0.280293 O\n0.288390 0.064243 0.814072 O\n0.347689 0.816059 0.208751 O\n0.130704 0.933912 0.021889 O\n0.908568 0.043778 0.481952 O\n0.820283 0.295863 0.073592 O\n0.157698 0.296710 0.736231 O\n0.049689 0.545389 0.326501 O\n0.608622 0.026367 0.159749 O\n0.005846 0.759401 0.229975 O\n0.851822 0.269141 0.410045 O\n0.622227 0.054760 0.478845 O\n0.542544 0.330374 0.066521 O\n",
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"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -560.91586207,
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"spacegroup": 1
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{
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"structure_string": "Ba4 Y2 Fe1 Cu5 O14\n1.0\n11.965390 3.886488 0.000000\n-11.965390 3.886488 0.000000\n0.000000 0.000144 3.854651\nBa Y Fe Cu O\n4 2 1 5 14\ndirect\n0.658572 0.844977 0.499507 Ba\n0.155023 0.341428 0.500493 Ba\n0.341428 0.155023 0.500493 Ba\n0.844977 0.658572 0.499507 Ba\n0.500000 0.000000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.500000 0.000000 Fe\n0.821002 0.178998 0.000000 Cu\n0.320826 0.679174 0.000000 Cu\n0.679174 0.320826 0.000000 Cu\n0.178998 0.821002 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.921235 0.078765 0.000000 O\n0.421857 0.578143 0.000000 O\n0.578143 0.421857 0.000000 O\n0.078765 0.921235 0.000000 O\n0.810249 0.189751 0.500000 O\n0.309841 0.690159 0.500000 O\n0.560137 0.940313 0.999085 O\n0.059687 0.439863 0.000915 O\n0.690159 0.309841 0.500000 O\n0.189751 0.810249 0.500000 O\n0.439863 0.059687 0.000915 O\n0.940313 0.560137 0.999085 O\n0.750994 0.750994 0.938791 O\n0.249006 0.249006 0.061209 O\n",
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"formula_full": "Ba4 Y2 Fe1 Cu5 O14",
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},
{
"id": "mp-1205606",
"created_at": "2022-09-04T14:48:25.807424Z",
"structure_string": "Sr2 Cr1 Mo1 O6\n1.0\n-3.989313 -3.989313 0.000000\n-3.989313 0.000000 -3.989313\n0.000000 -3.989313 -3.989313\nSr Cr Mo O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Mo\n0.750286 0.750286 0.249714 O\n0.249714 0.249714 0.750286 O\n0.750286 0.249714 0.750286 O\n0.249714 0.750286 0.249714 O\n0.249714 0.750286 0.750286 O\n0.750286 0.249714 0.249714 O\n",
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"density_atomic": 0.07875455241966448,
"volume": 126.9767866460894,
"volume_molar": 7.6467208243523865,
"formula_full": "Sr2 Cr1 Mo1 O6",
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"updated_at": "2021-11-28T01:39:28.275000Z",
"spacegroup": 225
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{
"id": "mp-1184476",
"created_at": "2022-09-04T14:48:25.807433Z",
"structure_string": "Gd2 In1 Hg1\n1.0\n0.000000 3.675050 3.675050\n3.675050 0.000000 3.675050\n3.675050 3.675050 0.000000\nGd In Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n",
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"density": 10.53674499001647,
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"updated_at": "2021-11-28T01:39:46.253000Z",
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},
{
"id": "mp-1247198",
"created_at": "2022-09-04T14:48:25.809566Z",
"structure_string": "Mg2 Sc1 Cr3 S8\n1.0\n6.328570 -0.008186 3.640667\n2.101831 5.969369 3.640622\n-0.011418 -0.008130 7.301114\nMg Sc Cr S\n2 1 3 8\ndirect\n0.875659 0.875675 0.875698 Mg\n0.124325 0.124306 0.124313 Mg\n0.500003 0.500033 0.499956 Sc\n0.500280 0.499897 0.999917 Cr\n0.000060 0.499973 0.499831 Cr\n0.499739 0.000193 0.500211 Cr\n0.736177 0.736197 0.736205 S\n0.253493 0.253502 0.716892 S\n0.253499 0.716860 0.253514 S\n0.716877 0.253500 0.253499 S\n0.746485 0.283109 0.746490 S\n0.283119 0.746481 0.746497 S\n0.263783 0.263788 0.263824 S\n0.746506 0.746481 0.283156 S\n",
"nsites": 14,
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"elements": [
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"density": 3.0412690333704067,
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"volume": 276.3175471830941,
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"formula_full": "Mg2 Sc1 Cr3 S8",
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"energy": -90.99524285,
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"updated_at": "2021-11-28T01:39:16.372000Z",
"spacegroup": 166
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{
"id": "mp-23955",
"created_at": "2022-09-04T14:48:25.814186Z",
"structure_string": "Cu2 H4 Se2 O10\n1.0\n5.181700 0.000000 0.000000\n-0.862418 5.620297 0.000000\n-2.186380 -1.875546 7.101687\nCu H Se O\n2 4 2 10\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.906266 0.466149 0.758063 H\n0.093734 0.533851 0.241937 H\n0.027072 0.670772 0.664256 H\n0.972928 0.329228 0.335744 H\n0.572808 0.877908 0.231562 Se\n0.427192 0.122092 0.768438 Se\n0.678714 0.822794 0.041154 O\n0.321286 0.177206 0.958846 O\n0.221169 0.813619 0.155491 O\n0.778831 0.186381 0.844509 O\n0.703229 0.161450 0.369861 O\n0.296771 0.838550 0.630139 O\n0.668655 0.665832 0.346686 O\n0.331345 0.334168 0.653314 O\n0.132787 0.393641 0.295773 O\n0.867213 0.606359 0.704227 O\n",
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"formula_full": "Cu2 H4 Se2 O10",
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{
"id": "mp-759773",
"created_at": "2022-09-04T14:48:25.817505Z",
"structure_string": "Li4 Fe3 Co7 O20\n1.0\n20.047671 0.000000 0.251300\n0.000000 2.984049 0.000000\n0.759879 0.000000 6.143316\nLi Fe Co O\n4 3 7 20\ndirect\n0.100000 0.500000 0.200000 Li\n0.397185 0.000000 0.795704 Li\n0.600000 0.000000 0.200000 Li\n0.802815 0.000000 0.604296 Li\n0.397210 0.000000 0.300566 Fe\n0.600000 0.000000 0.700000 Fe\n0.802790 0.000000 0.099434 Fe\n0.998235 0.000000 0.521541 Co\n0.100000 0.500000 0.700000 Co\n0.201765 0.000000 0.878459 Co\n0.292487 0.500000 0.116516 Co\n0.499352 0.500000 0.498425 Co\n0.700648 0.500000 0.901575 Co\n0.907513 0.500000 0.283484 Co\n0.007743 0.500000 0.720083 O\n0.090314 0.000000 0.481403 O\n0.109686 0.000000 0.918597 O\n0.201171 0.500000 0.099849 O\n0.192257 0.500000 0.679917 O\n0.297975 0.000000 0.306188 O\n0.291917 0.000000 0.882507 O\n0.388918 0.500000 0.072077 O\n0.405273 0.500000 0.520341 O\n0.499171 0.000000 0.299441 O\n0.498642 0.000000 0.697673 O\n0.593314 0.500000 0.477025 O\n0.606686 0.500000 0.922975 O\n0.700829 0.000000 0.100559 O\n0.701358 0.000000 0.702327 O\n0.811082 0.500000 0.327923 O\n0.794727 0.500000 0.879659 O\n0.902025 0.000000 0.093812 O\n0.908083 0.000000 0.517493 O\n0.998829 0.500000 0.300151 O\n",
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{
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"structure_string": "Ce1 Mg14 W1\n1.0\n6.476999 0.291583 0.000000\n-2.985981 5.171871 0.000000\n0.000000 0.000000 10.398872\nCe Mg W\n1 14 1\ndirect\n0.142022 0.321010 0.125000 Ce\n0.166045 0.333022 0.625000 Mg\n0.158667 0.829333 0.625000 Mg\n0.644131 0.318715 0.125000 Mg\n0.659485 0.332206 0.625000 Mg\n0.644131 0.825415 0.125000 Mg\n0.659485 0.827279 0.625000 Mg\n0.341383 0.164982 0.373053 Mg\n0.341383 0.164982 0.876947 Mg\n0.341383 0.676403 0.373053 Mg\n0.341383 0.676403 0.876947 Mg\n0.838838 0.169420 0.388502 Mg\n0.838838 0.169420 0.861498 Mg\n0.859163 0.679582 0.356809 Mg\n0.859163 0.679582 0.893191 Mg\n0.164497 0.832248 0.125000 W\n",
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{
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"structure_string": "Ba4 Gd2 Re2 O12\n1.0\n4.933825 0.000000 -3.481435\n0.000000 6.049843 0.000000\n4.942432 0.000000 6.989065\nBa Gd Re O\n4 2 2 12\ndirect\n0.001680 0.488181 0.250180 Ba\n0.998320 0.511819 0.749820 Ba\n0.498320 0.988181 0.249820 Ba\n0.501680 0.011819 0.750180 Ba\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.500000 Re\n0.500000 0.500000 0.000000 Re\n0.970564 0.000935 0.267486 O\n0.029436 0.999065 0.732514 O\n0.529436 0.500935 0.232514 O\n0.470564 0.499065 0.767486 O\n0.250700 0.716833 0.015188 O\n0.749300 0.283167 0.984812 O\n0.249300 0.216833 0.484812 O\n0.750700 0.783167 0.515188 O\n0.282877 0.251828 0.016525 O\n0.717123 0.748172 0.983475 O\n0.217123 0.751828 0.483475 O\n0.782877 0.248172 0.516525 O\n",
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{
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{
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{
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}