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{
"id": "jvasp-32135",
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"structure_string": "Lu1 Mg16 Al12\n1.0\n7.454441 -4.303823 3.043262\n0.000000 8.607646 3.043262\n-7.454441 -4.303823 3.043262\nLu Mg Al\n1 16 12\ndirect\n0.000000 0.000000 0.000000 Lu\n0.395580 0.395581 0.714471 Mg\n0.285529 0.681108 0.681108 Mg\n0.646573 0.646574 0.646573 Mg\n-0.000000 0.318892 0.604420 Mg\n0.318892 -0.000000 0.604421 Mg\n0.395580 0.714473 0.395580 Mg\n0.714471 0.395581 0.395580 Mg\n0.681108 0.285529 0.681108 Mg\n0.604421 -0.000000 0.318892 Mg\n-0.000000 0.604420 0.318891 Mg\n0.681108 0.681108 0.285529 Mg\n0.604420 0.318892 -0.000000 Mg\n0.318891 0.604420 -0.000000 Mg\n0.999998 0.353424 0.999998 Mg\n0.353424 0.999999 0.999998 Mg\n0.999998 0.999999 0.353424 Mg\n0.632794 -0.000000 0.813427 Al\n-0.000001 0.813428 0.632795 Al\n0.813427 -0.000000 0.632794 Al\n0.180633 0.367206 0.367206 Al\n0.367206 0.180633 0.367206 Al\n0.813427 0.632795 -0.000000 Al\n0.819365 0.186572 0.186572 Al\n0.367206 0.367206 0.180633 Al\n0.632795 0.813428 -0.000001 Al\n-0.000000 0.632795 0.813427 Al\n0.186572 0.819366 0.186572 Al\n0.186572 0.186572 0.819365 Al\n",
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{
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"created_at": "2022-09-04T14:35:41.365769Z",
"updated_at": "2022-09-04T14:35:41.365787Z",
"structure_string": "Ta6 Fe16 Si7\n1.0\n6.861847 -0.000000 3.961689\n2.287282 6.469410 3.961689\n-0.000000 -0.000000 7.923377\nTa Fe Si\n6 16 7\ndirect\n0.796826 0.796826 0.203174 Ta\n0.203174 0.796826 0.796826 Ta\n0.203174 0.796826 0.203174 Ta\n0.796826 0.203174 0.796826 Ta\n0.203174 0.203174 0.796826 Ta\n0.796826 0.203174 0.203174 Ta\n0.172923 0.172923 0.481232 Fe\n0.827077 0.827077 0.827077 Fe\n0.827077 0.827077 0.518768 Fe\n0.380257 0.380257 0.380257 Fe\n0.619743 0.619743 0.140772 Fe\n0.140772 0.619743 0.619743 Fe\n0.619743 0.140772 0.619743 Fe\n0.859228 0.380257 0.380257 Fe\n0.380257 0.859228 0.380257 Fe\n0.172923 0.481232 0.172923 Fe\n0.481232 0.172923 0.172923 Fe\n0.619743 0.619743 0.619743 Fe\n0.518768 0.827077 0.827077 Fe\n0.380257 0.380257 0.859228 Fe\n0.172923 0.172923 0.172923 Fe\n0.827077 0.518768 0.827077 Fe\n0.500000 0.000000 0.500000 Si\n-0.000000 0.500000 0.000000 Si\n-0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 -0.000000 Si\n0.500000 0.500000 0.500000 Si\n",
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{
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"created_at": "2022-09-04T14:35:40.985622Z",
"updated_at": "2022-09-04T14:35:40.985645Z",
"structure_string": "Ca2 Cu1 B2 H12 O12\n1.0\n-5.666363 -0.029947 0.002197\n-0.048046 -5.675248 0.053410\n2.687787 0.930102 7.548789\nCa Cu B H O\n2 1 2 12 12\ndirect\n0.777064 0.502947 0.760496 Ca\n0.222936 0.497054 0.239504 Ca\n0.000000 0.000000 0.000000 Cu\n0.249112 0.280522 0.590742 B\n0.750888 0.719480 0.409259 B\n0.517240 0.011753 0.386642 H\n0.957762 0.959068 0.631484 H\n0.792620 0.775178 0.170836 H\n0.308638 0.707553 0.956998 H\n0.190138 0.639247 0.619436 H\n0.556472 0.941055 0.894184 H\n0.691361 0.292449 0.043003 H\n0.207380 0.224824 0.829165 H\n0.443528 0.058946 0.105817 H\n0.042238 0.040933 0.368516 H\n0.482759 -0.011752 0.613359 H\n0.809862 0.360754 0.380564 H\n0.901839 0.789076 0.596547 O\n0.678898 0.823318 0.946191 O\n0.149456 0.691154 0.978467 O\n0.324055 0.532897 0.604462 O\n0.675945 0.467105 0.395538 O\n0.098161 0.210925 0.403454 O\n0.321102 0.176684 0.053810 O\n0.096817 0.239809 0.704561 O\n0.489946 0.158538 0.649434 O\n0.903183 0.760192 0.295439 O\n0.850544 0.308847 0.021535 O\n0.510054 0.841464 0.350567 O\n",
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"formula_full": "Ca2 Cu1 B2 H12 O12",
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{
"id": "jvasp-62220",
"created_at": "2022-09-04T14:35:46.124403Z",
"updated_at": "2022-09-04T14:35:46.124429Z",
"structure_string": "Zr6 Al16 Co7\n1.0\n-0.000000 6.031014 6.031014\n6.031014 -0.000000 6.031014\n6.031014 6.031014 -0.000000\nZr Al Co\n6 16 7\ndirect\n0.693679 0.306321 0.693679 Zr\n0.693679 0.306321 0.306321 Zr\n0.306321 0.693679 0.693679 Zr\n0.306321 0.306321 0.693679 Zr\n0.693679 0.693679 0.306321 Zr\n0.306321 0.693679 0.306321 Zr\n0.005661 0.664779 0.664779 Al\n0.664779 0.005661 0.664779 Al\n0.664779 0.664779 0.664779 Al\n0.994339 0.335220 0.335220 Al\n0.118364 0.644907 0.118364 Al\n0.335220 0.335220 0.335220 Al\n0.118364 0.118364 0.118364 Al\n0.118364 0.118364 0.644907 Al\n0.644907 0.118364 0.118364 Al\n0.881635 0.881635 0.881635 Al\n0.335220 0.335220 0.994339 Al\n0.664779 0.664779 0.005661 Al\n0.881635 0.355093 0.881635 Al\n0.881635 0.881635 0.355093 Al\n0.355093 0.881635 0.881635 Al\n0.335220 0.994339 0.335220 Al\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n",
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{
"id": "jvasp-88694",
"created_at": "2022-09-04T14:35:58.919752Z",
"updated_at": "2022-09-04T14:35:58.919778Z",
"structure_string": "Ni21 Sn2 P6\n1.0\n6.835419 0.000000 3.946432\n2.278473 6.444496 3.946432\n0.000000 0.000000 7.892862\nNi Sn P\n21 2 6\ndirect\n-0.000000 0.652068 -0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.383543 0.383543 0.383543 Ni\n0.616457 0.616457 0.150629 Ni\n0.383543 0.383543 0.849370 Ni\n-0.000000 0.347932 -0.000000 Ni\n0.347932 0.652068 -0.000000 Ni\n0.652068 -0.000000 0.347932 Ni\n0.652068 -0.000000 -0.000000 Ni\n-0.000000 -0.000000 0.347932 Ni\n0.616457 0.150630 0.616456 Ni\n0.616457 0.616457 0.616456 Ni\n0.849370 0.383543 0.383543 Ni\n0.347932 -0.000000 -0.000000 Ni\n-0.000000 0.347932 0.652068 Ni\n0.347932 -0.000000 0.652068 Ni\n-0.000000 0.652068 0.347932 Ni\n0.150629 0.616457 0.616456 Ni\n-0.000000 -0.000000 0.652068 Ni\n0.383543 0.849371 0.383543 Ni\n0.652068 0.347932 -0.000000 Ni\n0.250000 0.250000 0.250000 Sn\n0.750000 0.750000 0.749999 Sn\n0.737771 0.262229 0.262228 P\n0.737771 0.262229 0.737771 P\n0.262228 0.737772 0.737771 P\n0.262228 0.262229 0.737771 P\n0.737771 0.737772 0.262228 P\n0.262228 0.737772 0.262228 P\n",
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{
"id": "jvasp-88448",
"created_at": "2022-09-04T14:35:57.564459Z",
"updated_at": "2022-09-04T14:35:57.564481Z",
"structure_string": "Ce6 P17 Pd6\n1.0\n8.437125 -0.000000 -2.982974\n-4.218563 7.306766 -2.982974\n0.000000 0.000000 8.948924\nCe P Pd\n6 17 6\ndirect\n0.000000 0.284657 0.284657 Ce\n0.715343 -0.000000 0.715343 Ce\n0.284657 -0.000000 0.284657 Ce\n0.284658 0.284657 0.000000 Ce\n0.715344 0.715343 0.000001 Ce\n0.000000 0.715343 0.715343 Ce\n0.000000 0.578256 0.000001 P\n0.578256 0.000000 0.000000 P\n0.421745 0.421745 0.421745 P\n0.214130 0.214130 0.573643 P\n0.640487 0.426358 0.640487 P\n0.426358 0.640487 0.640487 P\n0.000000 0.359513 0.785871 P\n0.359513 -0.000000 0.785870 P\n0.785871 -0.000000 0.359514 P\n0.214130 0.573643 0.214130 P\n0.785871 0.359513 0.000001 P\n0.000000 0.785871 0.359514 P\n-0.000000 -0.000000 0.578255 P\n0.359514 0.785871 0.000001 P\n0.640488 0.640487 0.426358 P\n0.573643 0.214130 0.214130 P\n0.000000 0.000000 0.000000 P\n0.500001 0.750000 0.250001 Pd\n0.250001 0.750000 0.500001 Pd\n0.750001 0.250000 0.500001 Pd\n0.250000 0.500000 0.750000 Pd\n0.750001 0.500000 0.250001 Pd\n0.500000 0.250000 0.750000 Pd\n",
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{
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"created_at": "2022-09-04T14:36:07.348560Z",
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"structure_string": "Li2 U3 P4 O20\n1.0\n5.236978 -0.027967 -0.842375\n-2.458904 6.253312 -0.569426\n-0.010787 -0.083965 12.562914\nLi U P O\n2 3 4 20\ndirect\n0.386149 0.926642 0.185795 Li\n0.613851 0.073357 0.814205 Li\n0.882605 0.847918 0.631607 U\n0.117395 0.152080 0.368393 U\n0.000000 0.500000 -0.000000 U\n0.520602 0.421899 0.185819 P\n0.011751 0.667277 0.358059 P\n0.988249 0.332721 0.641941 P\n0.479398 0.578100 0.814181 P\n0.842996 0.175562 0.712892 O\n0.233712 0.955161 0.713818 O\n0.689311 0.560717 0.302579 O\n0.016256 0.811614 0.461188 O\n0.310689 0.439281 0.697421 O\n0.883252 0.511150 0.625666 O\n0.280364 0.623347 0.879137 O\n0.687600 0.782765 0.789190 O\n0.116748 0.488849 0.374333 O\n0.463572 0.243620 0.446391 O\n0.619067 0.436828 0.868235 O\n0.380933 0.563170 0.131764 O\n0.536428 0.756379 0.553608 O\n0.719636 0.376651 0.120862 O\n0.766288 0.044837 0.286181 O\n0.943232 0.220056 0.952665 O\n0.983743 0.188384 0.538812 O\n0.312400 0.217234 0.210809 O\n0.056768 0.779942 0.047334 O\n0.157004 0.824437 0.287108 O\n",
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{
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"created_at": "2022-09-04T14:35:54.361437Z",
"updated_at": "2022-09-04T14:35:54.361456Z",
"structure_string": "Nb6 Si7 Ni16\n1.0\n6.896268 0.000000 3.981562\n2.298756 6.501863 3.981562\n0.000000 0.000000 7.963124\nNb Si Ni\n6 7 16\ndirect\n0.797518 0.202482 0.202482 Nb\n0.202483 0.202482 0.797517 Nb\n0.797518 0.202482 0.797517 Nb\n0.202483 0.797517 0.202482 Nb\n0.202483 0.797517 0.797517 Nb\n0.797518 0.797517 0.202482 Nb\n0.500001 0.500000 0.499999 Si\n0.500000 -0.000000 0.500000 Si\n0.000000 0.500000 -0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500001 0.500000 -0.000000 Si\n-0.000000 -0.000000 0.500000 Si\n0.500000 -0.000000 -0.000000 Si\n0.832125 0.832123 0.503628 Ni\n0.167876 0.167876 0.167876 Ni\n0.616575 0.616574 0.616573 Ni\n0.383426 0.383426 0.849721 Ni\n0.383427 0.849722 0.383425 Ni\n0.616574 0.150278 0.616573 Ni\n0.150278 0.616574 0.616573 Ni\n0.616575 0.616574 0.150277 Ni\n0.832125 0.832123 0.832123 Ni\n0.167876 0.167876 0.496371 Ni\n0.167877 0.496371 0.167876 Ni\n0.496372 0.167876 0.167876 Ni\n0.832124 0.503628 0.832123 Ni\n0.503629 0.832123 0.832123 Ni\n0.849723 0.383426 0.383425 Ni\n0.383426 0.383426 0.383425 Ni\n",
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{
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"created_at": "2022-09-04T14:36:08.141162Z",
"updated_at": "2022-09-04T14:36:08.141181Z",
"structure_string": "Er3 P6 Pd20\n1.0\n7.504834 -0.000000 4.332918\n2.501612 7.075625 4.332918\n-0.000000 -0.000000 8.665834\nEr P Pd\n3 6 20\ndirect\n0.000000 0.000000 0.000000 Er\n0.750000 0.749999 0.750000 Er\n0.250000 0.250000 0.250000 Er\n0.736357 0.736357 0.263643 P\n0.736357 0.263642 0.263643 P\n0.263642 0.736357 0.263643 P\n0.736357 0.263642 0.736358 P\n0.263642 0.263642 0.736358 P\n0.263642 0.736357 0.736358 P\n0.000000 0.000000 0.654825 Pd\n0.000000 0.654825 0.000000 Pd\n0.383362 0.849914 0.383363 Pd\n0.616637 0.616637 0.616638 Pd\n0.383362 0.383362 0.383363 Pd\n0.654825 0.000000 0.345175 Pd\n0.150086 0.616637 0.616638 Pd\n0.000000 0.345175 0.000000 Pd\n0.345175 0.654825 0.000001 Pd\n0.616637 0.150086 0.616638 Pd\n0.616637 0.616637 0.150087 Pd\n0.849914 0.383362 0.383363 Pd\n0.383362 0.383362 0.849914 Pd\n0.345175 0.000000 0.654825 Pd\n0.654825 0.000000 0.000000 Pd\n0.000000 0.654825 0.345175 Pd\n0.654825 0.345175 0.000001 Pd\n0.000000 0.000000 0.345175 Pd\n0.000000 0.345175 0.654825 Pd\n0.345175 0.000000 0.000000 Pd\n",
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"formula_full": "Er3 P6 Pd20",
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},
{
"id": "jvasp-117219",
"created_at": "2022-09-04T14:38:51.663320Z",
"updated_at": "2022-09-04T14:38:51.663341Z",
"structure_string": "Cu10 Hg2 Sb4 S13\n1.0\n8.562090 -0.036608 -3.250546\n-4.087816 7.523330 -3.250546\n0.021878 0.036608 9.158327\nCu Hg Sb S\n10 2 4 13\ndirect\n0.230980 0.500000 0.730980 Cu\n0.500000 0.230980 0.730980 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.769020 0.269020 Cu\n0.769020 0.500000 0.269020 Cu\n0.750000 0.250000 0.500000 Cu\n0.221519 0.000000 0.221519 Cu\n-0.000000 0.778481 0.778481 Cu\n0.778481 0.000000 0.778481 Cu\n-0.000000 0.221519 0.221519 Cu\n0.758764 0.758765 -0.000001 Hg\n0.241235 0.241235 -0.000000 Hg\n0.536149 0.536149 0.550886 Sb\n0.985263 0.985263 0.449112 Sb\n0.014736 0.463851 -0.000000 Sb\n0.463851 0.014737 -0.000000 Sb\n0.480965 0.227816 0.469991 S\n0.000000 0.000000 0.000000 S\n0.744149 0.476368 -0.000001 S\n0.242176 0.772184 0.253149 S\n0.989026 0.519035 0.746850 S\n0.476367 0.744149 -0.000001 S\n0.519034 0.989026 0.746850 S\n0.772183 0.242176 0.253149 S\n0.255851 0.255851 0.732218 S\n0.757824 0.010974 0.530008 S\n0.010974 0.757824 0.530008 S\n0.523632 0.523632 0.267781 S\n0.227816 0.480965 0.469991 S\n",
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"elements": [
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],
"chemical_system": "Cu-Hg-S-Sb",
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"formula_full": "Cu10 Hg2 Sb4 S13",
"formula_reduced": "Cu10Hg2Sb4S13",
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{
"id": "jvasp-122078",
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"updated_at": "2022-09-04T14:38:52.916164Z",
"structure_string": "Fe23 C6\n1.0\n6.354805 -0.000000 3.668949\n2.118268 5.991368 3.668949\n-0.000000 -0.000000 7.337897\nFe C\n23 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.663092 0.000000 -0.000000 Fe\n0.000000 0.663092 -0.000000 Fe\n0.000000 0.000000 0.663092 Fe\n0.336909 0.000000 -0.000000 Fe\n0.336909 0.000000 0.663092 Fe\n0.336909 0.663092 -0.000000 Fe\n0.000000 0.336909 0.663092 Fe\n0.000000 0.336909 -0.000000 Fe\n0.000000 0.663092 0.336909 Fe\n0.663092 0.000000 0.336908 Fe\n0.663092 0.336909 -0.000000 Fe\n0.383223 0.383223 0.383223 Fe\n0.750001 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.336909 Fe\n0.616778 0.149667 0.616777 Fe\n0.149667 0.616778 0.616778 Fe\n0.616778 0.616778 0.149667 Fe\n0.383223 0.383223 0.850333 Fe\n0.383223 0.850333 0.383223 Fe\n0.850334 0.383223 0.383223 Fe\n0.616778 0.616778 0.616777 Fe\n0.277551 0.722449 0.277551 C\n0.277551 0.277551 0.722449 C\n0.722450 0.277551 0.722449 C\n0.277551 0.722449 0.722449 C\n0.722450 0.722449 0.277551 C\n0.722450 0.277551 0.277551 C\n",
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"elements": [
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],
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"formula_full": "Fe23 C6",
"formula_reduced": "Fe23C6",
"formula_anonymous": "A6B23",
"energy_above_hull": null,
"spacegroup": 225
}
]
}