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{
"id": "mp-758571",
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"structure_string": "Al22 Tl2 O34\n1.0\n2.826678 -4.897237 0.000000\n2.826678 4.897237 0.000000\n0.000000 0.000000 23.082507\nAl Tl O\n22 2 34\ndirect\n0.334642 0.167215 0.605386 Al\n0.334642 0.167215 0.894614 Al\n0.667616 0.333800 0.324801 Al\n0.666629 0.333273 0.475287 Al\n0.667616 0.333800 0.175199 Al\n0.000147 0.000147 0.500000 Al\n0.000147 0.000147 0.000000 Al\n0.666629 0.333273 0.024713 Al\n0.832630 0.167199 0.894618 Al\n0.832630 0.167199 0.605382 Al\n0.832755 0.665468 0.894846 Al\n0.832755 0.665468 0.605154 Al\n0.167215 0.334642 0.105386 Al\n0.167215 0.334642 0.394614 Al\n0.167199 0.832630 0.105382 Al\n0.333800 0.667616 0.824801 Al\n0.333800 0.667616 0.675199 Al\n0.333273 0.666629 0.524713 Al\n0.333273 0.666629 0.975287 Al\n0.167199 0.832630 0.394618 Al\n0.665468 0.832755 0.394846 Al\n0.665468 0.832755 0.105154 Al\n0.678887 0.357787 0.750000 Tl\n0.357787 0.678887 0.250000 Tl\n0.314137 0.157052 0.450982 O\n0.314137 0.157052 0.049018 O\n0.501790 0.003566 0.643633 O\n0.501790 0.003566 0.856367 O\n0.665662 0.332798 0.250000 O\n0.842896 0.157006 0.048987 O\n0.666709 0.333360 0.554810 O\n0.999831 0.999889 0.360434 O\n0.999831 0.999889 0.139566 O\n0.999889 0.999831 0.860434 O\n0.999889 0.999831 0.639566 O\n0.666709 0.333360 0.945190 O\n0.501605 0.498873 0.643557 O\n0.842896 0.157006 0.451013 O\n0.501605 0.498873 0.856443 O\n0.157052 0.314137 0.950982 O\n0.157052 0.314137 0.549018 O\n0.997272 0.498868 0.643553 O\n0.997272 0.498868 0.856447 O\n0.003566 0.501790 0.356367 O\n0.003566 0.501790 0.143633 O\n0.842941 0.685846 0.451011 O\n0.842941 0.685846 0.048989 O\n0.498873 0.501605 0.143557 O\n0.332798 0.665662 0.750000 O\n0.333360 0.666709 0.054810 O\n0.498873 0.501605 0.356443 O\n0.157006 0.842896 0.548987 O\n0.157006 0.842896 0.951013 O\n0.333360 0.666709 0.445190 O\n0.498868 0.997272 0.356447 O\n0.498868 0.997272 0.143553 O\n0.685846 0.842941 0.951011 O\n0.685846 0.842941 0.548989 O\n",
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"formula_full": "Al22 Tl2 O34",
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"updated_at": "2021-11-28T01:35:13.960000Z",
"spacegroup": 40
},
{
"id": "mp-17017",
"created_at": "2022-09-04T14:39:27.711130Z",
"structure_string": "Al36 Co12 Cu3\n1.0\n4.016126 7.618923 0.000000\n-4.016126 7.618923 0.000000\n0.000000 3.866277 11.757396\nAl Co Cu\n36 12 3\ndirect\n0.964623 0.393312 0.163200 Al\n0.393312 0.964623 0.163200 Al\n0.972820 0.397897 0.385667 Al\n0.397897 0.972820 0.385667 Al\n0.150108 0.591905 0.389171 Al\n0.591905 0.150108 0.389171 Al\n0.260196 0.722260 0.173260 Al\n0.722260 0.260196 0.173260 Al\n0.163013 0.576264 0.020990 Al\n0.576264 0.163013 0.020990 Al\n0.252602 0.747398 0.500000 Al\n0.747398 0.252602 0.500000 Al\n0.035377 0.606688 0.836800 Al\n0.606688 0.035377 0.836800 Al\n0.027180 0.602103 0.614333 Al\n0.520479 0.520479 0.331654 Al\n0.238627 0.238627 0.538306 Al\n0.056561 0.056561 0.324627 Al\n0.235615 0.235615 0.966780 Al\n0.479521 0.479521 0.668346 Al\n0.761373 0.761373 0.461694 Al\n0.943439 0.943439 0.675373 Al\n0.764385 0.764385 0.033220 Al\n0.075313 0.075313 0.912388 Al\n0.299590 0.299590 0.730687 Al\n0.924687 0.924687 0.087612 Al\n0.700410 0.700410 0.269313 Al\n0.668099 0.668099 0.780507 Al\n0.331901 0.331901 0.219493 Al\n0.423736 0.836987 0.979010 Al\n0.836987 0.423736 0.979010 Al\n0.277740 0.739804 0.826740 Al\n0.739804 0.277740 0.826740 Al\n0.408095 0.849892 0.610829 Al\n0.849892 0.408095 0.610829 Al\n0.602103 0.027180 0.614333 Al\n0.038812 0.597049 0.219350 Co\n0.597049 0.038812 0.219350 Co\n0.961188 0.402951 0.780650 Co\n0.402951 0.961188 0.780650 Co\n0.913219 0.913219 0.890013 Co\n0.907670 0.907670 0.496113 Co\n0.600828 0.600828 0.482706 Co\n0.396607 0.396607 0.869365 Co\n0.086781 0.086781 0.109987 Co\n0.092330 0.092330 0.503887 Co\n0.399172 0.399172 0.517294 Co\n0.603393 0.603393 0.130635 Co\n0.910173 0.910173 0.287263 Cu\n0.089827 0.089827 0.712737 Cu\n0.500000 0.500000 0.000000 Cu\n",
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"elements": [
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"Co",
"Cu"
],
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"density": 4.313762648159755,
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"volume": 719.518650500899,
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"formula_full": "Al36 Co12 Cu3",
"formula_reduced": "Al12Co4Cu",
"formula_anonymous": "AB4C12",
"energy": -253.58838671,
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},
{
"id": "mp-1214901",
"created_at": "2022-09-04T14:43:33.964819Z",
"structure_string": "Al12 Fe7\n1.0\n4.794948 0.000000 0.000000\n0.792117 6.340358 0.000000\n2.288788 0.047361 8.402686\nAl Fe\n12 7\ndirect\n0.413817 0.453099 0.300680 Al\n0.586183 0.546901 0.699320 Al\n0.041357 0.125737 0.709427 Al\n0.958643 0.874263 0.290573 Al\n0.598390 0.187261 0.523151 Al\n0.401610 0.812739 0.476849 Al\n0.310171 0.663052 0.032532 Al\n0.689829 0.336948 0.967468 Al\n0.009945 0.293666 0.172626 Al\n0.990055 0.706334 0.827374 Al\n0.491578 0.007951 0.165481 Al\n0.508422 0.992049 0.834519 Al\n0.226842 0.352497 0.880030 Fe\n0.773158 0.647503 0.119970 Fe\n0.139508 0.156162 0.417375 Fe\n0.860492 0.843838 0.582625 Fe\n0.000000 0.000000 0.000000 Fe\n0.165465 0.480895 0.585961 Fe\n0.834535 0.519105 0.414039 Fe\n",
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"elements": [
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"density": 4.6457206359114975,
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"volume": 255.45582898666956,
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"formula_full": "Al12 Fe7",
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"formula_anonymous": "A7B12",
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},
{
"id": "mp-1215158",
"created_at": "2022-09-04T14:39:13.815076Z",
"structure_string": "Al12 Ga1 S4 O66\n1.0\n0.000000 7.778432 7.778432\n7.778432 0.000000 7.778432\n7.778432 7.778432 0.000000\nAl Ga S O\n12 1 4 66\ndirect\n0.703208 0.703208 0.427479 Al\n0.703208 0.703208 0.166106 Al\n0.427479 0.166106 0.703208 Al\n0.427479 0.703208 0.703208 Al\n0.166106 0.427479 0.703208 Al\n0.166106 0.703208 0.703208 Al\n0.703208 0.427479 0.166106 Al\n0.703208 0.166106 0.427479 Al\n0.703208 0.427479 0.703208 Al\n0.166106 0.703208 0.427479 Al\n0.427479 0.703208 0.166106 Al\n0.703208 0.166106 0.703208 Al\n0.500000 0.500000 0.500000 Ga\n0.135446 0.135446 0.135446 S\n0.135446 0.135446 0.593663 S\n0.135446 0.593663 0.135446 S\n0.593663 0.135446 0.135446 S\n0.189094 0.189094 0.189094 O\n0.189094 0.189094 0.432718 O\n0.189094 0.432718 0.189094 O\n0.432718 0.189094 0.189094 O\n0.818567 0.818567 0.280488 O\n0.818567 0.818567 0.082378 O\n0.280488 0.082378 0.818567 O\n0.280488 0.818567 0.818567 O\n0.082378 0.280488 0.818567 O\n0.082378 0.818567 0.818567 O\n0.818567 0.280488 0.082378 O\n0.818567 0.082378 0.280488 O\n0.818567 0.280488 0.818567 O\n0.082378 0.818567 0.280488 O\n0.280488 0.818567 0.082378 O\n0.818567 0.082378 0.818567 O\n0.042524 0.042524 0.262894 O\n0.042524 0.042524 0.652058 O\n0.262894 0.652058 0.042524 O\n0.262894 0.042524 0.042524 O\n0.652058 0.262894 0.042524 O\n0.652058 0.042524 0.042524 O\n0.042524 0.262894 0.652058 O\n0.042524 0.652058 0.262894 O\n0.042524 0.262894 0.042524 O\n0.652058 0.042524 0.262894 O\n0.262894 0.042524 0.652058 O\n0.042524 0.652058 0.042524 O\n0.577287 0.577287 0.577287 O\n0.577287 0.577287 0.268138 O\n0.577287 0.268138 0.577287 O\n0.268138 0.577287 0.577287 O\n0.523412 0.976588 0.976588 O\n0.976588 0.523412 0.523412 O\n0.976588 0.523412 0.976588 O\n0.523412 0.976588 0.523412 O\n0.976588 0.976588 0.523412 O\n0.523412 0.523412 0.976588 O\n0.391280 0.391280 0.391280 O\n0.391280 0.391280 0.826161 O\n0.391280 0.826161 0.391280 O\n0.826161 0.391280 0.391280 O\n0.311374 0.311374 0.803192 O\n0.311374 0.311374 0.574059 O\n0.803192 0.574059 0.311374 O\n0.803192 0.311374 0.311374 O\n0.574059 0.803192 0.311374 O\n0.574059 0.311374 0.311374 O\n0.311374 0.803192 0.574059 O\n0.311374 0.574059 0.803192 O\n0.311374 0.803192 0.311374 O\n0.574059 0.311374 0.803192 O\n0.803192 0.311374 0.574059 O\n0.311374 0.574059 0.311374 O\n0.575088 0.575088 0.815957 O\n0.575088 0.575088 0.033867 O\n0.815957 0.033867 0.575088 O\n0.815957 0.575088 0.575088 O\n0.033867 0.815957 0.575088 O\n0.033867 0.575088 0.575088 O\n0.575088 0.815957 0.033867 O\n0.575088 0.033867 0.815957 O\n0.575088 0.815957 0.575088 O\n0.033867 0.575088 0.815957 O\n0.815957 0.575088 0.033867 O\n0.575088 0.033867 0.575088 O\n",
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"formula_full": "Al12 Ga1 S4 O66",
"formula_reduced": "Al12Ga(S2O33)2",
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"energy": -444.98209858,
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"spacegroup": 216
},
{
"id": "mp-1229336",
"created_at": "2022-09-04T14:45:13.569782Z",
"structure_string": "Al12 Ge1 Se4 O70\n1.0\n8.557980 8.994962 0.000000\n-8.557980 8.994962 0.000000\n0.000000 8.677004 9.149463\nAl Ge Se O\n12 1 4 70\ndirect\n0.737543 0.068473 0.125570 Al\n0.931527 0.262457 0.874430 Al\n0.204591 0.806240 0.870644 Al\n0.193760 0.795409 0.129356 Al\n0.673564 0.813290 0.393155 Al\n0.186710 0.326436 0.606845 Al\n0.727505 0.811378 0.127720 Al\n0.188622 0.272495 0.872280 Al\n0.964537 0.829013 0.867075 Al\n0.170987 0.035463 0.132925 Al\n0.178114 0.056364 0.660560 Al\n0.943636 0.821886 0.339440 Al\n0.002798 0.997202 0.000000 Ge\n0.601817 0.877365 0.737465 Se\n0.122635 0.398183 0.262535 Se\n0.619835 0.341339 0.276577 Se\n0.658661 0.380165 0.723423 Se\n0.707219 0.458929 0.432465 O\n0.541071 0.292781 0.567535 O\n0.864010 0.127621 0.591536 O\n0.872379 0.135990 0.408464 O\n0.743085 0.845788 0.692663 O\n0.154212 0.256915 0.307337 O\n0.568093 0.467529 0.264280 O\n0.532471 0.431907 0.735720 O\n0.613206 0.766667 0.311769 O\n0.233333 0.386794 0.688231 O\n0.075928 0.945874 0.669962 O\n0.054126 0.924072 0.330038 O\n0.531977 0.197803 0.111327 O\n0.802197 0.468023 0.888673 O\n0.301947 0.688515 0.909013 O\n0.311485 0.698053 0.090987 O\n0.813880 0.739017 0.349239 O\n0.260983 0.186120 0.650761 O\n0.850975 0.732718 0.072400 O\n0.267282 0.149025 0.927600 O\n0.820976 0.904176 0.920420 O\n0.095824 0.179024 0.079580 O\n0.090517 0.187223 0.643108 O\n0.812777 0.909483 0.356892 O\n0.829055 0.952600 0.097182 O\n0.047400 0.170945 0.902818 O\n0.063904 0.946699 0.878206 O\n0.053301 0.936096 0.121794 O\n0.591828 0.698674 0.592577 O\n0.301326 0.408172 0.407423 O\n0.639596 0.732200 0.089156 O\n0.267800 0.360404 0.910844 O\n0.827318 0.738363 0.890872 O\n0.261637 0.172682 0.109128 O\n0.274070 0.208119 0.459552 O\n0.791881 0.725930 0.540448 O\n0.521597 0.980083 0.546196 O\n0.019917 0.478403 0.453804 O\n0.543070 0.003817 0.000647 O\n0.996183 0.456930 0.999353 O\n0.514385 0.799681 0.709844 O\n0.200319 0.485615 0.290156 O\n0.522820 0.837642 0.910353 O\n0.162358 0.477180 0.089647 O\n0.755032 0.503579 0.973404 O\n0.496421 0.244968 0.026596 O\n0.535072 0.224963 0.302185 O\n0.775037 0.464928 0.697815 O\n0.780966 0.173456 0.937729 O\n0.826544 0.219034 0.062271 O\n0.276787 0.886658 0.923459 O\n0.113342 0.723213 0.076541 O\n0.407749 0.592251 0.500000 O\n0.163396 0.836604 0.500000 O\n0.616919 0.953103 0.310227 O\n0.046897 0.383081 0.689773 O\n0.558220 0.954729 0.102740 O\n0.045271 0.441780 0.897260 O\n0.090234 0.744259 0.852318 O\n0.255741 0.909766 0.147682 O\n0.277914 0.941615 0.681420 O\n0.058385 0.722086 0.318580 O\n0.906402 0.093598 0.500000 O\n0.585185 0.414815 0.500000 O\n0.280607 0.809272 0.491024 O\n0.190727 0.719393 0.508976 O\n0.611044 0.034880 0.626644 O\n0.965120 0.388956 0.373356 O\n0.753274 0.328845 0.270992 O\n0.671155 0.246726 0.729008 O\n",
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},
{
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"structure_string": "Al12 Mo1\n1.0\n-3.791944 3.791944 3.791944\n3.791944 -3.791944 3.791944\n3.791944 3.791944 -3.791944\nAl Mo\n12 1\ndirect\n0.691657 0.877826 0.186168 Al\n0.813832 0.308343 0.122174 Al\n0.505489 0.813832 0.691657 Al\n0.813832 0.691657 0.505489 Al\n0.494511 0.186168 0.308343 Al\n0.186168 0.691657 0.877826 Al\n0.877826 0.186168 0.691657 Al\n0.122174 0.813832 0.308343 Al\n0.186168 0.308343 0.494511 Al\n0.691657 0.505489 0.813832 Al\n0.308343 0.494511 0.186168 Al\n0.308343 0.122174 0.813832 Al\n0.000000 0.000000 0.000000 Mo\n",
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"updated_at": "2021-11-28T01:37:43.083000Z",
"spacegroup": 204
}
]
}