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{
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"structure_string": "Tl8 Cu2 Te2 O12\n1.0\n5.750879 0.055614 1.706718\n0.552734 8.103026 3.394754\n-0.004599 0.031457 9.249604\nTl Cu Te O\n8 2 2 12\ndirect\n0.919960 0.110293 0.797741 Tl\n0.080039 0.889707 0.202259 Tl\n0.873882 0.254073 0.345412 Tl\n0.126118 0.745928 0.654588 Tl\n0.273080 0.390073 0.465863 Tl\n0.726919 0.609927 0.534136 Tl\n0.509285 0.923939 0.763050 Tl\n0.490714 0.076062 0.236950 Tl\n0.776065 0.444511 0.944281 Cu\n0.223935 0.555489 0.055718 Cu\n0.658711 0.668342 0.135487 Te\n0.341288 0.331658 0.864512 Te\n0.631126 0.256300 0.953457 O\n0.270321 0.108234 0.920510 O\n0.729678 0.891766 0.079489 O\n0.536944 0.347283 0.652413 O\n0.463055 0.652717 0.347586 O\n0.837126 0.665973 0.920070 O\n0.162873 0.334028 0.079929 O\n0.937794 0.574612 0.228585 O\n0.062205 0.425388 0.771414 O\n0.402553 0.560158 0.833286 O\n0.597446 0.439842 0.166714 O\n0.368874 0.743700 0.046543 O\n",
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{
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{
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"structure_string": "Tl2 H12 N6 O24\n1.0\n5.995813 3.461684 3.454446\n-5.995813 3.461684 3.454446\n-0.000000 -6.923369 3.454446\nTl H N O\n2 12 6 24\ndirect\n0.754858 0.754858 0.754859 Tl\n0.245143 0.245143 0.245143 Tl\n0.638800 0.325737 0.373989 H\n0.373988 0.638800 0.325738 H\n0.325737 0.373988 0.638801 H\n0.361201 0.674264 0.626014 H\n0.626013 0.361201 0.674265 H\n0.674264 0.626013 0.361202 H\n0.155830 0.590519 0.302974 H\n0.302973 0.155830 0.590520 H\n0.409482 0.697027 0.844172 H\n0.844171 0.409482 0.697028 H\n0.697027 0.844171 0.409482 H\n0.590519 0.302973 0.155831 H\n0.337738 0.894398 0.132446 N\n0.894398 0.132445 0.337739 N\n0.132445 0.337738 0.894399 N\n0.662262 0.105602 0.867556 N\n0.867556 0.662263 0.105603 N\n0.105602 0.867555 0.662263 N\n0.700211 0.651577 0.063551 O\n0.352448 0.271803 0.557765 O\n0.442237 0.647552 0.728199 O\n0.728198 0.442237 0.647553 O\n0.647552 0.728198 0.442238 O\n0.936451 0.299790 0.348424 O\n0.348424 0.936451 0.299791 O\n0.299790 0.348424 0.936452 O\n0.063550 0.700211 0.651578 O\n0.651577 0.063550 0.700212 O\n0.005634 0.035142 0.292749 O\n0.632048 0.250775 0.944374 O\n0.035142 0.292748 0.005634 O\n0.994367 0.964859 0.707254 O\n0.707252 0.994367 0.964860 O\n0.964859 0.707252 0.994368 O\n0.749226 0.055628 0.367953 O\n0.367953 0.749226 0.055629 O\n0.055628 0.367953 0.749226 O\n0.250775 0.944373 0.632049 O\n0.271803 0.557764 0.352449 O\n0.944373 0.632048 0.250776 O\n0.292748 0.005634 0.035142 O\n0.557764 0.352448 0.271804 O\n",
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{
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"structure_string": "Sm12 Ni4\n1.0\n6.368646 -0.000000 0.000000\n0.000000 6.918319 0.000000\n-0.000000 0.000000 9.763288\nSm Ni\n12 4\ndirect\n0.325887 0.178564 0.565543 Sm\n0.174114 0.678564 0.934457 Sm\n0.674114 0.821436 0.065543 Sm\n0.825887 0.321436 0.434457 Sm\n0.674114 0.821436 0.434457 Sm\n0.825887 0.321436 0.065543 Sm\n0.325887 0.178564 0.934457 Sm\n0.174114 0.678564 0.565543 Sm\n0.855783 0.032021 0.750000 Sm\n0.644218 0.532021 0.750000 Sm\n0.144217 0.967979 0.250000 Sm\n0.355783 0.467979 0.250000 Sm\n0.066041 0.387328 0.750000 Ni\n0.433959 0.887328 0.750000 Ni\n0.933959 0.612672 0.250000 Ni\n0.566042 0.112672 0.250000 Ni\n",
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{
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"created_at": "2022-09-04T14:37:27.655589Z",
"updated_at": "2022-09-04T14:37:27.655621Z",
"structure_string": "Er10 Co4 Te4\n1.0\n3.898650 0.000000 0.000000\n-1.949325 7.420036 0.000000\n0.000000 0.000000 14.868651\nEr Co Te\n10 4 4\ndirect\n0.392717 0.785431 0.250000 Er\n0.259683 0.519364 0.867490 Er\n0.740319 0.480637 0.132510 Er\n0.962590 0.925178 0.627137 Er\n0.037411 0.074822 0.372863 Er\n0.740319 0.480637 0.367490 Er\n0.962590 0.925178 0.872863 Er\n0.037411 0.074822 0.127137 Er\n0.259683 0.519364 0.632510 Er\n0.607285 0.214569 0.750000 Er\n0.585000 0.169999 0.250000 Co\n0.415002 0.830001 0.750000 Co\n0.180269 0.360538 0.250000 Co\n0.819732 0.639462 0.750000 Co\n0.618980 0.237960 0.537841 Te\n0.381021 0.762041 0.037841 Te\n0.381021 0.762041 0.462159 Te\n0.618980 0.237960 0.962159 Te\n",
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{
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"structure_string": "Na6 Sc4 B6 O18\n1.0\n7.388136 0.016974 3.856449\n2.344671 7.006237 3.856449\n0.023522 0.016974 8.334038\nNa Sc B O\n6 4 6 18\ndirect\n0.917895 0.582106 0.250000 Na\n0.082106 0.417894 0.750000 Na\n0.582106 0.249999 0.917895 Na\n0.750000 0.082105 0.417894 Na\n0.250000 0.917894 0.582106 Na\n0.417894 0.750000 0.082106 Na\n0.827436 0.827435 0.827436 Sc\n0.172565 0.172565 0.172565 Sc\n0.672565 0.672564 0.672565 Sc\n0.327435 0.327435 0.327436 Sc\n0.090666 0.750000 0.409334 B\n0.250000 0.590666 0.909335 B\n0.750000 0.409334 0.090666 B\n0.909335 0.249999 0.590666 B\n0.590666 0.909334 0.250000 B\n0.409334 0.090665 0.750000 B\n0.314995 0.156768 0.904457 O\n0.429570 0.070430 0.250000 O\n0.070430 0.250000 0.429570 O\n0.404456 0.656768 0.814996 O\n0.570430 0.929570 0.750001 O\n0.685005 0.843232 0.095544 O\n0.185005 0.595544 0.343232 O\n0.343232 0.185004 0.595544 O\n0.156768 0.904456 0.314996 O\n0.595544 0.343232 0.185005 O\n0.750000 0.570429 0.929571 O\n0.656768 0.814995 0.404456 O\n0.904457 0.314995 0.156768 O\n0.843232 0.095543 0.685005 O\n0.814996 0.404456 0.656769 O\n0.095544 0.685004 0.843232 O\n0.250000 0.429570 0.070430 O\n0.929570 0.750000 0.570430 O\n",
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"structure_string": "In8 As8\n1.0\n7.548247 0.000000 -0.000000\n0.000000 7.548247 -0.000000\n-0.000000 0.000000 7.548247\nIn As\n8 8\ndirect\n0.340946 0.159054 0.840946 In\n0.159054 0.840946 0.340946 In\n0.840946 0.340946 0.159054 In\n0.659055 0.659055 0.659055 In\n0.659055 0.840946 0.159054 In\n0.840946 0.159054 0.659055 In\n0.159054 0.659055 0.840946 In\n0.340946 0.340946 0.340946 In\n0.138041 0.361959 0.638041 As\n0.361959 0.638041 0.138041 As\n0.638041 0.138041 0.361959 As\n0.861959 0.861959 0.861959 As\n0.861959 0.638041 0.361959 As\n0.638041 0.361959 0.861959 As\n0.361959 0.861959 0.638041 As\n0.138041 0.138041 0.138041 As\n",
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"structure_string": "P4 Pd24\n1.0\n5.725170 -0.023249 0.000000\n-2.867537 7.807206 0.000000\n0.000000 0.000000 9.634771\nP Pd\n4 24\ndirect\n0.123031 0.749121 0.759918 P\n0.876969 0.750880 0.259918 P\n0.876969 0.250879 0.240082 P\n0.123031 0.249121 0.740082 P\n0.957443 0.934593 0.865069 Pd\n0.042557 0.565407 0.365069 Pd\n0.380169 0.248065 0.921208 Pd\n0.619831 0.251935 0.421209 Pd\n0.619831 0.751936 0.078791 Pd\n0.380169 0.748065 0.578791 Pd\n0.134296 0.748567 0.078695 Pd\n0.865704 0.751434 0.578695 Pd\n0.865704 0.251434 0.921304 Pd\n0.134296 0.248566 0.421304 Pd\n0.289145 0.064622 0.633881 Pd\n0.710855 0.935378 0.366119 Pd\n0.957443 0.434593 0.634930 Pd\n0.289144 0.564623 0.866118 Pd\n0.227094 0.933225 0.365890 Pd\n0.772906 0.566776 0.865890 Pd\n0.772906 0.066776 0.634110 Pd\n0.227094 0.433224 0.134110 Pd\n0.471775 0.432711 0.632820 Pd\n0.528225 0.067289 0.132820 Pd\n0.528224 0.567290 0.367179 Pd\n0.471775 0.932711 0.867179 Pd\n0.710855 0.435378 0.133881 Pd\n0.042557 0.065407 0.134930 Pd\n",
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"structure_string": "Pr2 Mo12 O24\n1.0\n7.959046 -0.039296 -2.261337\n-4.551207 6.529508 -2.261337\n0.020633 0.039296 8.274033\nPr Mo O\n2 12 24\ndirect\n0.793755 0.793755 -0.000001 Pr\n0.206245 0.206245 -0.000000 Pr\n0.815533 0.664440 0.479972 Mo\n0.335560 0.815533 0.151093 Mo\n0.184467 0.335560 0.520027 Mo\n0.523534 0.676175 0.523221 Mo\n0.676175 0.152953 0.152641 Mo\n0.664440 0.184467 0.848906 Mo\n0.152953 0.000312 0.476778 Mo\n0.476466 0.323825 0.476778 Mo\n0.323825 0.847047 0.847358 Mo\n0.999688 0.476466 0.152640 Mo\n0.847047 0.999688 0.523221 Mo\n0.000312 0.523535 0.847359 Mo\n0.164468 0.208058 0.702729 O\n0.505328 0.461739 0.297270 O\n0.208057 0.505328 0.043589 O\n0.836432 0.461006 0.297438 O\n0.163568 0.538994 0.702561 O\n0.538993 0.836432 0.375425 O\n0.159874 0.123490 0.283364 O\n0.123490 0.840126 0.963615 O\n0.461739 0.164469 0.956411 O\n0.461006 0.163568 0.624574 O\n0.791943 0.494672 0.956410 O\n0.502549 0.874859 0.711502 O\n0.835531 0.791942 0.297270 O\n0.538261 0.835531 0.043588 O\n0.163355 0.791047 0.288497 O\n0.791047 0.502550 0.627690 O\n0.874858 0.163355 0.372308 O\n0.876510 0.159874 0.036384 O\n0.836645 0.208953 0.711502 O\n0.208953 0.497451 0.372308 O\n0.125141 0.836645 0.627691 O\n0.497451 0.125142 0.288497 O\n0.494672 0.538261 0.702729 O\n0.840125 0.876510 0.716635 O\n",
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"created_at": "2022-09-04T14:37:43.036324Z",
"updated_at": "2022-09-04T14:37:43.036347Z",
"structure_string": "U6 Mn2 Sb10\n1.0\n4.501685 -7.797147 0.000000\n4.501685 7.797147 0.000000\n0.000000 -0.000000 6.123263\nU Mn Sb\n6 2 10\ndirect\n-0.000000 0.610018 0.250000 U\n0.610018 0.610018 0.750000 U\n0.389982 -0.000000 0.750000 U\n0.610018 -0.000000 0.250000 U\n0.389981 0.389981 0.250000 U\n-0.000000 0.389982 0.750000 U\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.752968 0.752968 0.250000 Sb\n-0.000001 0.752969 0.750000 Sb\n0.666667 0.333332 0.000000 Sb\n0.333332 0.666667 0.500000 Sb\n0.666667 0.333332 0.500000 Sb\n-0.000000 0.247031 0.250000 Sb\n0.333332 0.666667 0.000000 Sb\n0.247031 -0.000000 0.250000 Sb\n0.247031 0.247031 0.750000 Sb\n0.752969 -0.000001 0.750000 Sb\n",
"nsites": 18,
"nelements": 3,
"elements": [
"U",
"Mn",
"Sb"
],
"chemical_system": "Mn-Sb-U",
"density": 10.645090288309008,
"density_atomic": 0.04187441681554436,
"volume": 429.85673279438134,
"volume_molar": 14.38143195289707,
"formula_full": "U6 Mn2 Sb10",
"formula_reduced": "U3MnSb5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 3.952753971264368,
"spacegroup": 193
},
{
"id": "jvasp-99125",
"created_at": "2022-09-04T14:36:06.657104Z",
"updated_at": "2022-09-04T14:36:06.657130Z",
"structure_string": "Mg12 Si4 O16 F8\n1.0\n4.746240 0.000000 0.000000\n-0.000000 8.774269 0.000000\n0.000000 0.000000 10.321135\nMg Si O F\n12 4 16 8\ndirect\n0.990029 0.430238 0.632824 Mg\n0.490029 0.569762 0.867175 Mg\n0.009971 0.569762 0.367175 Mg\n0.494743 0.750000 0.593224 Mg\n0.509971 0.430238 0.132825 Mg\n0.009971 0.930238 0.367175 Mg\n0.490029 0.930238 0.867175 Mg\n0.005257 0.750000 0.093225 Mg\n0.990029 0.069762 0.632824 Mg\n0.509971 0.069762 0.132825 Mg\n0.994743 0.250000 0.906775 Mg\n0.505257 0.250000 0.406775 Mg\n0.920956 0.750000 0.780306 Si\n0.579044 0.750000 0.280306 Si\n0.079044 0.250000 0.219693 Si\n0.420956 0.250000 0.719693 Si\n0.732443 0.602621 0.208498 O\n0.232443 0.397379 0.291501 O\n0.735730 0.250000 0.220971 O\n0.767557 0.602621 0.708497 O\n0.222851 0.250000 0.073601 O\n0.232443 0.102621 0.291501 O\n0.264270 0.750000 0.779029 O\n0.267557 0.397379 0.791502 O\n0.777149 0.750000 0.926399 O\n0.767557 0.897379 0.708497 O\n0.722851 0.750000 0.426399 O\n0.277149 0.250000 0.573601 O\n0.235730 0.750000 0.279029 O\n0.267557 0.102621 0.791502 O\n0.732443 0.897379 0.208498 O\n0.764270 0.250000 0.720971 O\n0.772624 0.084685 0.466803 F\n0.272624 0.915315 0.033197 F\n0.227376 0.584685 0.533197 F\n0.727376 0.084685 0.966802 F\n0.727376 0.415315 0.966802 F\n0.772624 0.415315 0.466803 F\n0.227376 0.915315 0.533197 F\n0.272624 0.584685 0.033197 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mg",
"Si",
"O",
"F"
],
"chemical_system": "F-Mg-O-Si",
"density": 3.1369394134476374,
"density_atomic": 0.09306189522153384,
"volume": 429.8214634978151,
"volume_molar": 6.471113387132611,
"formula_full": "Mg12 Si4 O16 F8",
"formula_reduced": "Mg3Si(O2F)2",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 0.8604490314999996,
"spacegroup": 62
}
]
}