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{
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"structure_string": "Na6 Li2 Mn2 B2 P2 O14\n1.0\n0.000000 5.122899 0.112130\n6.513906 0.000000 0.000000\n0.000000 -0.576811 -9.972217\nNa Li Mn B P O\n6 2 2 2 2 14\ndirect\n0.244885 0.750000 0.052991 Na\n0.799288 0.001021 0.226073 Na\n0.799288 0.498980 0.226073 Na\n0.200712 0.501021 0.773928 Na\n0.200712 0.998980 0.773928 Na\n0.755116 0.250000 0.947009 Na\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.327299 0.250000 0.311775 Mn\n0.672701 0.750000 0.688225 Mn\n0.274748 0.250000 0.060536 B\n0.725253 0.750000 0.939465 B\n0.644555 0.250000 0.581816 P\n0.355446 0.750000 0.418184 P\n0.940964 0.750000 0.863146 O\n0.743782 0.750000 0.076175 O\n0.059036 0.250000 0.136854 O\n0.515605 0.250000 0.137552 O\n0.225402 0.942637 0.347700 O\n0.225402 0.557364 0.347700 O\n0.736305 0.250000 0.434584 O\n0.655739 0.750000 0.417289 O\n0.344261 0.250000 0.582712 O\n0.263696 0.750000 0.565416 O\n0.774598 0.442636 0.652300 O\n0.774598 0.057364 0.652300 O\n0.484395 0.750000 0.862448 O\n0.256219 0.250000 0.923825 O\n",
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{
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{
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"structure_string": "Dy4 Cu4 S8\n1.0\n3.957004 0.000000 0.000000\n-0.000000 6.265495 0.000000\n0.000000 0.000000 13.398867\nDy Cu S\n4 4 8\ndirect\n0.250000 -0.000393 0.633586 Dy\n0.749999 0.499607 0.866414 Dy\n0.749999 0.000393 0.366414 Dy\n0.250000 0.500392 0.133586 Dy\n0.250000 0.376555 0.453698 Cu\n0.749999 0.623444 0.546302 Cu\n0.250000 0.123444 0.953699 Cu\n0.749999 0.876555 0.046302 Cu\n0.749999 0.245158 0.540370 S\n0.749999 0.761255 0.705895 S\n0.250000 0.754841 0.459630 S\n0.749999 0.254841 0.040370 S\n0.250000 0.238745 0.294105 S\n0.250000 0.745158 0.959630 S\n0.250000 0.261255 0.794105 S\n0.749999 0.738744 0.205895 S\n",
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{
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"structure_string": "K4 Al4 F16\n1.0\n0.000000 6.445126 -0.012406\n7.290311 0.000000 0.000000\n0.000000 -2.135504 -7.065242\nK Al F\n4 4 16\ndirect\n0.534994 0.250000 0.134575 K\n0.549936 0.250000 0.636553 K\n0.465008 0.750000 0.865425 K\n0.450065 0.750000 0.363447 K\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.714125 0.034724 0.422965 F\n0.002870 0.965918 0.250714 F\n0.997131 0.465918 0.749286 F\n0.997131 0.034082 0.749286 F\n0.285877 0.965276 0.577036 F\n0.285877 0.534724 0.577036 F\n0.054120 0.250000 0.045535 F\n0.002870 0.534082 0.250714 F\n0.715872 0.460175 0.934724 F\n0.945881 0.750000 0.954465 F\n0.284130 0.539825 0.065276 F\n0.714125 0.465276 0.422965 F\n0.715872 0.039825 0.934724 F\n0.047096 0.250000 0.479175 F\n0.284130 0.960175 0.065276 F\n0.952906 0.750000 0.520825 F\n",
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{
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"created_at": "2022-09-04T14:36:16.787406Z",
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"structure_string": "Li4 Cr3 Sn3 Sb2 O16\n1.0\n6.147617 -0.021813 0.033715\n-3.092700 5.356767 -0.000010\n0.052603 0.030356 10.106848\nLi Cr Sn Sb O\n4 3 3 2 16\ndirect\n0.345584 0.672807 0.891477 Li\n0.977576 0.988798 0.991164 Li\n0.980697 0.990357 0.499888 Li\n0.669474 0.334747 0.397357 Li\n0.661427 0.830725 0.215451 Cr\n0.832331 0.661927 0.717082 Cr\n0.832330 0.170427 0.717081 Cr\n0.167884 0.336105 0.215753 Sn\n0.335745 0.167884 0.716401 Sn\n0.167887 0.831807 0.215754 Sn\n0.345146 0.672584 0.506042 Sb\n0.679874 0.339950 0.988910 Sb\n0.305526 0.152771 0.093724 O\n0.840804 0.699023 0.103228 O\n0.678238 0.339128 0.611259 O\n0.526649 0.032377 0.833351 O\n0.526651 0.494299 0.833352 O\n0.693463 0.846740 0.613711 O\n0.497365 0.522269 0.325840 O\n0.017976 0.509003 0.331686 O\n0.143951 0.303076 0.602296 O\n0.987662 0.993845 0.813044 O\n0.987045 0.993538 0.318450 O\n0.344356 0.672185 0.103779 O\n0.972258 0.486142 0.820392 O\n0.143949 0.840895 0.602296 O\n0.497363 0.975119 0.325843 O\n0.840798 0.141799 0.103229 O\n",
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"structure_string": "K6 Co2\n1.0\n4.009236 -6.944201 0.000000\n4.009236 6.944201 0.000000\n-0.000000 -0.000000 5.963837\nK Co\n6 2\ndirect\n0.180763 0.819238 0.750000 K\n0.638475 0.819238 0.750000 K\n0.180763 0.361526 0.750000 K\n0.819238 0.180763 0.250000 K\n0.361526 0.180763 0.250000 K\n0.819238 0.638475 0.250000 K\n0.333333 0.666667 0.250000 Co\n0.666667 0.333333 0.750000 Co\n",
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{
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"created_at": "2022-09-04T14:38:02.721382Z",
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"structure_string": "K2 Nd1 Cu1 Br6\n1.0\n6.731057 -0.000000 3.886178\n2.243686 6.346101 3.886178\n-0.000000 -0.000000 7.772355\nK Nd Cu Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Cu\n0.759887 0.240114 0.240114 Br\n0.240114 0.240114 0.759887 Br\n0.240114 0.759886 0.759887 Br\n0.240114 0.759886 0.240114 Br\n0.759887 0.240114 0.759887 Br\n0.759887 0.759886 0.240114 Br\n",
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"structure_string": "Ba3 Ga2 Ge4 O14\n1.0\n4.342493 -7.521418 0.000000\n4.342493 7.521418 -0.000000\n0.000000 0.000000 5.082448\nBa Ga Ge O\n3 2 4 14\ndirect\n-0.000000 0.571717 0.000000 Ba\n0.571717 -0.000000 0.000000 Ba\n0.428282 0.428282 0.000000 Ba\n0.666667 0.333333 0.500896 Ga\n0.333333 0.666667 0.499105 Ga\n0.756145 0.756145 0.500000 Ge\n-0.000000 0.243855 0.500000 Ge\n0.243855 -0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.835571 0.282728 0.347963 O\n0.903948 0.794407 0.770037 O\n0.447157 0.164428 0.347963 O\n0.666667 0.333333 0.851330 O\n0.552843 0.717271 0.652037 O\n0.282728 0.835571 0.652037 O\n0.333333 0.666667 0.148671 O\n0.096051 0.890459 0.229963 O\n0.109541 0.205592 0.229963 O\n0.205592 0.109541 0.770037 O\n0.717271 0.552843 0.347963 O\n0.164428 0.447157 0.652037 O\n0.890459 0.096051 0.770037 O\n0.794407 0.903948 0.229963 O\n",
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"structure_string": "Ti1 H22 C12 O4\n1.0\n4.739351 -0.053845 1.072321\n0.348524 7.181407 1.554908\n-0.115067 -0.376335 9.645480\nTi H C O\n1 22 12 4\ndirect\n0.223274 0.286258 0.837093 Ti\n0.909471 0.358577 0.182126 H\n0.667930 0.183535 0.249230 H\n0.011826 0.074166 0.468140 H\n0.506259 0.441210 0.386507 H\n0.565870 0.989907 0.927343 H\n0.525155 0.676399 0.088682 H\n0.348268 0.749096 0.248009 H\n0.064910 0.628913 0.913304 H\n0.807887 0.884063 0.162265 H\n0.984039 0.666233 0.167837 H\n0.266237 0.425764 0.275875 H\n0.010597 0.820765 0.374215 H\n0.117250 0.623013 0.723793 H\n0.679009 0.192369 0.458812 H\n0.260567 0.009651 0.066124 H\n0.764571 0.823803 0.651587 H\n0.443522 -0.042597 0.661159 H\n0.403489 0.737976 0.512314 H\n0.470203 0.948609 0.395827 H\n0.414826 0.636879 0.806511 H\n0.860909 0.605236 0.433719 H\n0.228493 0.926032 0.906638 H\n0.688141 0.327101 0.192797 C\n0.822105 0.745917 0.377193 C\n0.483185 0.460585 0.273692 C\n0.527844 0.662323 0.203836 C\n0.798140 0.741500 0.221315 C\n0.566963 0.838571 0.466464 C\n0.636480 0.319024 0.044970 C\n0.800343 0.102571 0.529646 C\n0.824502 0.211846 0.644588 C\n0.207212 0.580251 0.821450 C\n0.337653 0.022719 0.949891 C\n0.639148 0.923929 0.588254 C\n0.068318 0.223641 0.672194 O\n0.854619 0.275816 0.950939 O\n0.394086 0.342742 0.018584 O\n0.602449 0.291879 0.707312 O\n",
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"created_at": "2022-09-04T14:38:46.603582Z",
"updated_at": "2022-09-04T14:38:46.603609Z",
"structure_string": "H32 C12\n1.0\n3.481593 0.000000 -2.007996\n0.000000 12.373780 0.000000\n0.001553 0.000000 7.705357\nH C\n32 12\ndirect\n0.745553 0.051226 0.690196 H\n0.364954 0.227572 0.219623 H\n0.635044 0.772428 0.780376 H\n0.635044 0.727572 0.280376 H\n0.364954 0.272428 0.719623 H\n0.672681 0.203881 0.479340 H\n0.327317 0.796119 0.520659 H\n0.327317 0.703881 0.020659 H\n0.672681 0.296119 0.979340 H\n0.867868 0.244141 0.327245 H\n0.132130 0.755859 0.672754 H\n0.867868 0.255859 0.827245 H\n0.846770 0.402181 0.530892 H\n0.153229 0.597819 0.469108 H\n0.153228 0.902181 0.969108 H\n0.846770 0.097819 0.030892 H\n0.132131 0.744141 0.172754 H\n0.649071 0.617216 0.570155 H\n0.254445 0.948774 0.309804 H\n0.350927 0.382784 0.429845 H\n0.745554 0.448774 0.190196 H\n0.248627 0.079362 0.580620 H\n0.751371 0.920638 0.419379 H\n0.751370 0.579362 0.919379 H\n0.248628 0.420638 0.080620 H\n0.254445 0.551226 0.809804 H\n0.548273 0.032193 0.254345 H\n0.548272 0.467807 0.754345 H\n0.451726 0.532193 0.245655 H\n0.350927 0.117216 0.929845 H\n0.649071 0.882784 0.070154 H\n0.451726 0.967807 0.745655 H\n0.374315 0.756067 0.146127 C\n0.625684 0.243933 0.853872 C\n0.584626 0.374862 0.395352 C\n0.415372 0.625138 0.604648 C\n0.415373 0.874862 0.104648 C\n0.496563 0.551639 0.781279 C\n0.503435 0.448361 0.218720 C\n0.496564 0.948361 0.281279 C\n0.503434 0.051639 0.718720 C\n0.374314 0.743933 0.646127 C\n0.584626 0.125138 0.895352 C\n0.625684 0.256067 0.353872 C\n",
"nsites": 44,
"nelements": 2,
"elements": [
"H",
"C"
],
"chemical_system": "C-H",
"density": 0.8822281397807851,
"density_atomic": 0.1325345294211025,
"volume": 331.9889555739744,
"volume_molar": 4.543827775526957,
"formula_full": "H32 C12",
"formula_reduced": "H8C3",
"formula_anonymous": "A3B8",
"energy_above_hull": 4.238830909090909,
"spacegroup": 14
}
]
}