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"structure_string": "Li4 V6 O12\n1.0\n4.946865 -0.005135 0.669460\n-0.786809 6.492611 -0.799222\n0.010054 -0.080643 6.588251\nLi V O\n4 6 12\ndirect\n-0.000002 0.669886 0.669888 Li\n0.500001 0.169887 0.169885 Li\n0.000001 0.330096 0.330096 Li\n0.500000 0.830098 0.830097 Li\n0.250007 0.750004 0.250006 V\n0.250002 0.092857 0.592856 V\n0.749999 0.907146 0.407146 V\n0.749992 0.250010 0.750007 V\n0.749998 0.592859 0.092861 V\n0.250002 0.407144 0.907142 V\n0.127322 0.031549 0.313417 O\n0.627321 0.531555 0.813417 O\n0.872678 0.968463 0.686581 O\n0.372679 0.468457 0.186580 O\n0.372679 0.813415 0.531552 O\n0.384853 0.132891 0.867110 O\n0.115140 0.367106 0.632894 O\n0.615147 0.867111 0.132894 O\n0.884859 0.632898 0.367108 O\n0.127321 0.686577 0.968460 O\n0.872679 0.313420 0.031550 O\n0.627321 0.186584 0.468459 O\n",
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"structure_string": "Mo2 P2 Cl18\n1.0\n6.828360 -0.031588 0.037365\n-0.911728 8.851546 0.080320\n-0.971558 -1.808959 9.107577\nMo P Cl\n2 2 18\ndirect\n0.883178 0.369110 0.323794 Mo\n0.116821 0.630890 0.676205 Mo\n0.546852 0.185311 0.777607 P\n0.453147 0.814689 0.222393 P\n0.238693 0.946313 0.230479 Cl\n0.761306 0.053687 0.769520 Cl\n0.560979 0.803473 0.422213 Cl\n0.439021 0.196527 0.577787 Cl\n0.550779 0.284407 0.236793 Cl\n0.449220 0.715593 0.763207 Cl\n0.874720 0.588554 0.214179 Cl\n0.125280 0.411446 0.785820 Cl\n0.988314 0.764333 0.879651 Cl\n0.651566 0.390733 0.886894 Cl\n0.915643 0.160758 0.444788 Cl\n0.084356 0.839242 0.555212 Cl\n0.779246 0.515376 0.552022 Cl\n0.220753 0.484624 0.447978 Cl\n0.335764 0.093435 0.876415 Cl\n0.664236 0.906565 0.123585 Cl\n0.011686 0.235667 0.120348 Cl\n0.348434 0.609267 0.113106 Cl\n",
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{
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"structure_string": "Nb6 Cl16\n1.0\n3.396725 -5.883299 0.000000\n3.396725 5.883299 0.000000\n0.000000 0.000000 12.281528\nNb Cl\n6 16\ndirect\n0.527892 0.055786 0.246310 Nb\n0.944213 0.472106 0.246310 Nb\n0.527892 0.472107 0.246310 Nb\n0.472106 0.944213 0.753691 Nb\n0.472107 0.527892 0.753691 Nb\n0.055786 0.527892 0.753691 Nb\n0.167869 0.832129 0.618668 Cl\n0.832129 0.664258 0.381332 Cl\n0.832129 0.167869 0.381332 Cl\n0.335741 0.167870 0.381332 Cl\n0.835831 0.671663 0.864347 Cl\n0.328336 0.164168 0.864347 Cl\n0.835831 0.164167 0.864347 Cl\n0.671663 0.835831 0.135653 Cl\n0.164167 0.835831 0.135653 Cl\n0.664258 0.832129 0.618668 Cl\n0.666666 0.333332 0.642839 Cl\n0.333332 0.666666 0.357161 Cl\n0.333332 0.666666 0.904666 Cl\n0.666666 0.333332 0.095334 Cl\n0.164168 0.328336 0.135653 Cl\n0.167870 0.335741 0.618668 Cl\n",
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"structure_string": "Pd14 Se8\n1.0\n5.380415 0.000000 0.000000\n0.000000 7.059075 0.000000\n0.000000 0.000000 10.380220\nPd Se\n14 8\ndirect\n0.663292 0.870816 0.632993 Pd\n0.647874 0.687119 0.917691 Pd\n0.647874 0.312881 0.082309 Pd\n0.352127 0.187119 0.582309 Pd\n0.993581 0.586540 0.726341 Pd\n0.993581 0.413461 0.273659 Pd\n0.006420 0.086539 0.773659 Pd\n0.352127 0.812882 0.417691 Pd\n0.675947 0.500000 0.500000 Pd\n0.324054 0.000000 0.000000 Pd\n0.336709 0.629185 0.132993 Pd\n0.336709 0.370815 0.867007 Pd\n0.663292 0.129185 0.367007 Pd\n0.006420 0.913461 0.226341 Pd\n0.315989 0.175545 0.219837 Se\n0.998366 0.000000 0.500000 Se\n0.001635 0.500000 0.000000 Se\n0.172258 0.500000 0.500000 Se\n0.827743 0.000000 0.000000 Se\n0.684011 0.675546 0.280163 Se\n0.684011 0.324455 0.719837 Se\n0.315989 0.824455 0.780163 Se\n",
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{
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"created_at": "2022-09-04T14:38:33.204609Z",
"updated_at": "2022-09-04T14:38:33.204640Z",
"structure_string": "K2 P4 Au2 S14\n1.0\n3.932615 4.603190 -0.038080\n-3.932614 4.603190 0.038078\n-0.618569 -0.000002 14.994323\nK P Au S\n2 4 2 14\ndirect\n0.245422 0.245422 0.750000 K\n0.754578 0.754578 0.250000 K\n0.647965 0.684449 0.638136 P\n0.684449 0.647966 0.861864 P\n0.352034 0.315551 0.361864 P\n0.315551 0.352035 0.138136 P\n0.000001 0.499999 0.500000 Au\n0.499999 0.000000 0.000000 Au\n0.155979 0.230759 0.029744 S\n0.230759 0.155979 0.470256 S\n0.844021 0.769242 0.970256 S\n0.769242 0.844022 0.529744 S\n0.643567 0.206740 0.115131 S\n0.206740 0.643568 0.384869 S\n0.730500 0.323781 0.845120 S\n0.793260 0.356432 0.615131 S\n0.269500 0.676219 0.154880 S\n0.815211 0.815212 0.750000 S\n0.676220 0.269500 0.345120 S\n0.323781 0.730500 0.654880 S\n0.356432 0.793261 0.884869 S\n0.184788 0.184789 0.250000 S\n",
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"structure_string": "K2 Hf2 P2 C2 O14\n1.0\n0.000000 5.295937 -0.395681\n6.594829 0.000000 0.000000\n0.000000 0.600395 -9.496324\nK Hf P C O\n2 2 2 2 14\ndirect\n0.918017 0.628084 0.140667 K\n0.081984 0.128084 0.859332 K\n0.266047 0.230466 0.336675 Hf\n0.733955 0.730466 0.663324 Hf\n0.295892 0.733106 0.435285 P\n0.704109 0.233106 0.564714 P\n0.475859 0.244584 0.076359 C\n0.524142 0.744584 0.923640 C\n0.394436 0.753214 0.814069 O\n0.736625 0.420881 0.656051 O\n0.743877 0.044471 0.653377 O\n0.099486 0.737281 0.570502 O\n0.436693 0.230704 0.518054 O\n0.563309 0.730704 0.481945 O\n0.605565 0.253214 0.185930 O\n0.256124 0.544471 0.346622 O\n0.263376 0.920881 0.343948 O\n0.777854 0.742609 0.880341 O\n0.222147 0.242609 0.119659 O\n0.430542 0.736750 0.050008 O\n0.900516 0.237281 0.429497 O\n0.569458 0.236750 -0.050008 O\n",
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"structure_string": "Rb4 Mn2 P4 S12\n1.0\n0.000000 6.153465 0.003002\n12.285669 0.000000 0.000000\n0.000000 -5.101223 -7.404974\nRb Mn P S\n4 2 4 12\ndirect\n0.203539 0.324671 0.473897 Rb\n0.796460 0.675329 0.526103 Rb\n0.796460 0.824671 0.026103 Rb\n0.203539 0.175329 0.973897 Rb\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.841468 0.459042 0.871606 P\n0.841468 0.040958 0.371606 P\n0.158532 0.959042 0.628394 P\n0.158532 0.540958 0.128394 P\n0.722264 0.169425 0.452759 S\n0.971211 0.576549 0.249111 S\n0.541970 0.569800 0.744118 S\n0.458030 0.430200 0.255882 S\n0.722264 0.330575 0.952759 S\n0.028788 0.076549 0.250889 S\n0.971211 0.923451 0.749110 S\n0.458030 0.069800 0.755882 S\n0.277735 0.669425 0.047241 S\n0.541970 0.930200 0.244118 S\n0.028788 0.423451 0.750889 S\n0.277735 0.830575 0.547240 S\n",
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"created_at": "2022-09-04T14:38:33.447237Z",
"updated_at": "2022-09-04T14:38:33.447262Z",
"structure_string": "Hg4 Os4 O14\n1.0\n6.360329 0.000000 3.672138\n2.120109 5.996575 3.672138\n-0.000000 -0.000000 7.344274\nHg Os O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n0.500000 -0.000000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.063781 0.686218 0.063782 O\n0.686219 0.063781 0.686219 O\n0.686219 0.063781 0.063781 O\n0.625000 0.625000 0.625000 O\n0.936219 0.313781 0.313781 O\n0.313782 0.936218 0.313782 O\n0.313781 0.313781 0.936218 O\n0.936219 0.936218 0.313782 O\n0.936219 0.313781 0.936219 O\n0.063781 0.686218 0.686219 O\n0.313782 0.936218 0.936219 O\n0.375000 0.375000 0.375000 O\n0.686219 0.686218 0.063782 O\n0.063781 0.063781 0.686218 O\n",
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"created_at": "2022-09-04T14:38:34.071449Z",
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"structure_string": "Cu1 Sn1 H12 N2 O6\n1.0\n5.567287 -0.100710 -0.305605\n-2.121123 6.433978 -0.231771\n0.036843 -0.005768 4.839188\nCu Sn H N O\n1 1 12 2 6\ndirect\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Sn\n0.666274 0.592465 0.717191 H\n0.333726 0.407535 0.282810 H\n0.703855 0.381889 0.555941 H\n0.522671 0.353729 0.821901 H\n0.477330 0.646271 0.178101 H\n0.296146 0.618111 0.444061 H\n0.704503 0.942217 0.573449 H\n0.645197 0.118990 0.236136 H\n0.354803 0.881010 0.763866 H\n0.007999 0.245732 0.603441 H\n0.992002 0.754268 0.396561 H\n0.295497 0.057783 0.426553 H\n0.688770 0.448067 0.746137 N\n0.311231 0.551934 0.253865 N\n0.665347 0.875616 0.753101 O\n0.898310 0.716840 0.210335 O\n0.101690 0.283160 0.789667 O\n0.823914 0.129215 0.294373 O\n0.176087 0.870785 0.705629 O\n0.334654 0.124384 0.246900 O\n",
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"created_at": "2022-09-04T14:38:31.785185Z",
"updated_at": "2022-09-04T14:38:31.785201Z",
"structure_string": "Ta2 Te2 Br18\n1.0\n0.000000 6.599807 0.018754\n11.386083 0.000000 0.000000\n0.000000 -2.261818 -9.668311\nTa Te Br\n2 2 18\ndirect\n0.636830 0.250000 0.136263 Ta\n0.363170 0.750000 0.863737 Ta\n0.758791 0.250000 0.540005 Te\n0.241209 0.750000 0.459996 Te\n0.965504 0.418761 0.676599 Br\n0.034496 0.918760 0.323401 Br\n0.243143 0.590105 0.990634 Br\n0.756857 0.090105 0.009367 Br\n0.756857 0.409895 0.009367 Br\n0.243143 0.909895 0.990634 Br\n0.001922 0.250000 0.314399 Br\n-0.001922 0.750000 0.685601 Br\n0.543507 0.750000 0.339272 Br\n0.965504 0.081239 0.676599 Br\n0.277071 0.250000 -0.000115 Br\n0.722929 0.750000 0.000115 Br\n0.466454 0.905666 0.693591 Br\n0.533546 0.405666 0.306410 Br\n0.533546 0.094334 0.306410 Br\n0.466454 0.594334 0.693591 Br\n0.456494 0.250000 0.660728 Br\n0.034496 0.581239 0.323401 Br\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ta",
"Te",
"Br"
],
"chemical_system": "Br-Ta-Te",
"density": 4.700794278920228,
"density_atomic": 0.030300883307975573,
"volume": 726.051441352184,
"volume_molar": 19.87447263101699,
"formula_full": "Ta2 Te2 Br18",
"formula_reduced": "TaTeBr9",
"formula_anonymous": "ABC9",
"energy_above_hull": 0.6941894465151507,
"spacegroup": 11
}
]
}