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{
"id": "jvasp-110378",
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"structure_string": "Rb2 Na1 Sc1 I6\n1.0\n7.246852 0.000000 4.183972\n2.415617 6.832397 4.183972\n0.000000 0.000000 8.367944\nRb Na Sc I\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 Sc\n0.757926 0.242074 0.242073 I\n0.242074 0.242074 0.757926 I\n0.242074 0.757927 0.757926 I\n0.242074 0.757927 0.242073 I\n0.757926 0.242074 0.757926 I\n0.757926 0.757927 0.242073 I\n",
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{
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"structure_string": "Tl2 Pb2 I6\n1.0\n4.638790 0.000000 0.000000\n-2.319395 7.505669 0.000000\n0.000000 -0.000000 11.895470\nTl Pb I\n2 2 6\ndirect\n0.247727 0.495456 0.750000 Tl\n0.752271 0.504544 0.250000 Tl\n0.000000 0.000000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.079917 0.159833 0.250000 I\n0.920082 0.840167 0.750000 I\n0.644368 0.288737 0.557896 I\n0.355631 0.711263 0.442104 I\n0.644368 0.288737 0.942104 I\n0.355631 0.711263 0.057896 I\n",
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{
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"created_at": "2022-09-04T14:36:11.572612Z",
"updated_at": "2022-09-04T14:36:11.572640Z",
"structure_string": "K2 Ce2 Ge2 Se8\n1.0\n6.570765 0.000000 -2.134624\n0.000000 7.066268 0.000000\n-0.033853 0.000000 8.929054\nK Ce Ge Se\n2 2 2 8\ndirect\n0.248512 0.718208 0.938551 K\n0.751489 0.218208 0.061450 K\n0.732195 0.213034 0.555228 Ce\n0.267806 0.713035 0.444772 Ce\n0.716829 0.746383 0.315710 Ge\n0.283172 0.246383 0.684290 Ge\n0.917849 0.750958 0.144522 Se\n0.082152 0.250957 0.855478 Se\n0.492755 0.968883 0.719784 Se\n0.927575 0.805867 0.581424 Se\n0.072426 0.305867 0.418576 Se\n0.463459 0.991959 0.265963 Se\n0.536542 0.491959 0.734037 Se\n0.507246 0.468883 0.280216 Se\n",
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"structure_string": "Li4 H16 S4 N4 O16\n1.0\n5.344794 0.000000 0.000000\n0.000000 8.566465 0.000000\n0.000000 0.000000 9.042341\nLi H S N O\n4 16 4 4 16\ndirect\n0.256059 0.808554 0.416062 Li\n0.256059 0.308553 0.083938 Li\n0.756058 0.191447 0.583938 Li\n0.756058 0.691447 0.916062 Li\n0.435809 0.046383 0.776488 H\n0.435809 0.546383 0.723512 H\n0.702009 0.506667 0.163327 H\n0.141846 0.593164 0.678115 H\n0.702009 0.006667 0.336673 H\n0.641846 0.406836 0.321885 H\n0.202009 0.993334 0.663327 H\n0.202009 0.493334 0.836672 H\n0.229050 0.404089 0.669227 H\n0.141846 0.093164 0.821885 H\n0.229050 0.904089 0.830773 H\n0.729049 0.095911 0.169227 H\n0.935809 0.453617 0.276488 H\n0.935809 0.953618 0.223512 H\n0.729049 0.595911 0.330773 H\n0.641846 0.906837 0.178115 H\n0.251083 0.203754 0.420577 S\n0.751082 0.796247 0.579422 S\n0.751082 0.296247 0.920577 S\n0.251083 0.703754 0.079422 S\n0.253047 0.507656 0.727687 N\n0.753046 0.492344 0.272313 N\n0.253047 0.007656 0.772313 N\n0.753046 -0.007656 0.227687 N\n0.647708 0.739965 0.722055 O\n0.147708 0.260035 0.277945 O\n0.011505 0.235316 0.940739 O\n0.091195 0.763182 0.955731 O\n0.754887 0.468681 0.923559 O\n0.754887 0.968681 0.576441 O\n0.147708 0.760036 0.222055 O\n0.011505 0.735317 0.559261 O\n0.254888 0.531320 0.076441 O\n0.091195 0.263182 0.544269 O\n0.591194 0.736819 0.455731 O\n0.511504 0.764684 0.059261 O\n0.254888 0.031320 0.423559 O\n0.647708 0.239965 0.777945 O\n0.591194 0.236819 0.044269 O\n0.511504 0.264684 0.440739 O\n",
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{
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"updated_at": "2022-09-04T14:38:19.036209Z",
"structure_string": "Ca6 Sn2 S10\n1.0\n7.618995 0.000000 0.000000\n-0.000000 -7.618995 -0.000000\n-3.809497 3.809497 -7.131599\nCa Sn S\n6 2 10\ndirect\n0.749999 0.749999 0.500000 Ca\n0.250000 0.250000 0.500000 Ca\n0.337975 0.162025 0.000000 Ca\n0.662025 0.837974 0.000000 Ca\n0.162025 0.662025 0.000000 Ca\n0.837974 0.337975 0.000000 Ca\n0.250000 0.749999 0.500000 Sn\n0.749999 0.250000 0.500000 Sn\n0.024079 0.190096 0.714175 S\n0.690095 0.524079 0.714175 S\n0.809904 0.309904 0.285825 S\n0.475920 0.975920 0.285825 S\n0.500000 0.500000 0.000000 S\n0.309904 0.475920 0.285825 S\n0.000000 0.000000 0.000000 S\n0.524079 0.024079 0.714175 S\n0.975920 0.809904 0.285825 S\n0.190096 0.690095 0.714175 S\n",
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{
"id": "jvasp-50847",
"created_at": "2022-09-04T14:37:06.310637Z",
"updated_at": "2022-09-04T14:37:06.310649Z",
"structure_string": "Sb8 O8 F8\n1.0\n9.807112 -0.000000 0.000000\n0.000000 9.807112 0.000000\n0.000000 0.000000 4.303747\nSb O F\n8 8 8\ndirect\n0.023876 0.757940 0.142989 Sb\n0.242060 0.023876 0.857012 Sb\n0.257940 0.523876 0.642989 Sb\n0.476124 0.257940 0.357012 Sb\n0.523876 0.742060 0.357012 Sb\n0.742060 0.476124 0.642989 Sb\n0.757940 0.976124 0.857012 Sb\n0.976124 0.242060 0.142989 Sb\n0.869305 0.882867 0.192388 O\n0.882867 0.130695 0.807613 O\n0.617132 0.630695 0.692388 O\n0.630695 0.382868 0.307613 O\n0.369305 0.617132 0.307613 O\n0.382868 0.369305 0.692388 O\n0.117132 0.869305 0.807613 O\n0.130695 0.117132 0.192388 O\n0.060941 0.333269 0.770932 F\n0.166731 0.439059 0.270932 F\n0.333269 0.939059 0.229068 F\n0.439059 0.833269 0.729069 F\n0.560941 0.166731 0.729069 F\n0.666730 0.060941 0.229068 F\n0.833269 0.560941 0.270932 F\n0.939059 0.666730 0.770932 F\n",
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{
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"created_at": "2022-09-04T14:36:50.376393Z",
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"structure_string": "Rb2 Hg2 Pd1 Br8\n1.0\n6.684631 0.022477 1.935016\n2.861186 6.041390 1.935016\n-0.066775 -0.042418 10.236648\nRb Hg Pd Br\n2 2 1 8\ndirect\n0.399050 0.399050 0.828077 Rb\n0.600950 0.600950 0.171924 Rb\n0.133010 0.133010 0.602040 Hg\n0.866990 0.866990 0.397961 Hg\n0.000000 0.000000 0.000000 Pd\n0.353263 0.353263 0.497171 Br\n0.894303 0.379084 0.866517 Br\n0.088242 0.088242 0.303692 Br\n0.911759 0.911759 0.696309 Br\n0.646737 0.646737 0.502830 Br\n0.105696 0.620916 0.133484 Br\n0.620916 0.105696 0.133484 Br\n0.379084 0.894304 0.866517 Br\n",
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{
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"created_at": "2022-09-04T14:36:09.953907Z",
"updated_at": "2022-09-04T14:36:09.953921Z",
"structure_string": "Zr2 Te10\n1.0\n4.036679 0.000000 -0.000000\n-2.018340 7.390371 -0.000000\n0.000000 0.000000 13.855875\nZr Te\n2 10\ndirect\n0.315483 0.630965 0.750000 Zr\n0.684517 0.369034 0.250000 Zr\n0.664196 0.328392 0.750000 Te\n0.335804 0.671608 0.250000 Te\n0.929778 0.859555 0.850794 Te\n0.070222 0.140445 0.149207 Te\n0.070222 0.140445 0.350794 Te\n0.929778 0.859555 0.649207 Te\n0.209245 0.418490 0.565199 Te\n0.790755 0.581510 0.434802 Te\n0.790755 0.581510 0.065199 Te\n0.209245 0.418490 0.934802 Te\n",
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"structure_string": "K4 Cu4 C8 N8\n1.0\n7.301885 -0.011324 0.000000\n-1.584132 7.394302 0.000000\n0.000000 0.000000 7.657830\nK Cu C N\n4 4 8 8\ndirect\n0.687910 0.304960 0.928857 K\n0.812091 0.695040 0.428856 K\n0.312091 0.695040 0.071143 K\n0.187910 0.304960 0.571143 K\n0.590930 0.110848 0.378955 Cu\n0.409071 0.889152 0.621045 Cu\n0.090929 0.110848 0.121045 Cu\n0.909072 0.889152 0.878955 Cu\n0.228859 0.061541 0.922452 C\n0.771142 0.938460 0.077548 C\n0.029930 0.330405 0.199239 C\n0.470070 0.669596 0.699239 C\n0.970071 0.669596 0.800761 C\n0.529931 0.330405 0.300761 C\n0.728860 0.061541 0.577548 C\n0.271141 0.938459 0.422452 C\n0.997686 0.531224 0.749060 N\n0.502315 0.468777 0.249060 N\n0.840451 0.037643 0.681693 N\n0.659551 0.962358 0.181693 N\n0.002315 0.468777 0.250940 N\n0.159550 0.962357 0.318307 N\n0.497686 0.531224 0.750940 N\n0.340451 0.037643 0.818307 N\n",
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"formula_full": "K4 Cu4 C8 N8",
"formula_reduced": "KCu(CN)2",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 3.859612491666666,
"spacegroup": 14
}
]
}