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{
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{
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{
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"structure_string": "Sc7 V9 O24\n1.0\n-4.873860 4.825411 4.819805\n4.885135 -4.888578 4.893615\n4.884482 4.899271 -4.882444\nSc V O\n7 9 24\ndirect\n0.749091 0.285419 0.534810 Sc\n0.540493 0.749406 0.287922 Sc\n0.249274 0.712824 0.462580 Sc\n0.250057 0.214621 0.964048 Sc\n0.212295 0.965424 0.251696 Sc\n0.289080 0.535340 0.749739 Sc\n0.034196 0.750927 0.787895 Sc\n0.503744 0.002592 0.997199 V\n0.961954 0.248101 0.211273 V\n0.782954 0.033836 0.751763 V\n0.715709 0.465875 0.246613 V\n0.749968 0.788793 0.037342 V\n0.501843 0.500468 0.500336 V\n0.998545 0.998905 0.501072 V\n0.467553 0.252436 0.718325 V\n0.994789 0.497553 0.999815 V\n0.733324 0.223845 0.263887 O\n0.771727 0.038437 0.494551 O\n0.959502 0.504833 0.231051 O\n0.282565 0.011509 0.048824 O\n0.462069 0.235311 0.458136 O\n0.785873 0.729272 0.270903 O\n0.456019 0.464126 0.231102 O\n0.040701 0.276096 0.012168 O\n0.994825 0.039970 0.263355 O\n0.501579 0.767557 0.038266 O\n0.770500 0.544946 0.527210 O\n0.722867 0.255398 0.769907 O\n0.225786 0.449059 0.459329 O\n0.271091 0.736500 0.225228 O\n0.514690 0.244778 0.966341 O\n0.983242 0.955443 0.730201 O\n0.551179 0.534086 0.774771 O\n0.949370 0.722799 0.991575 O\n0.221134 0.266878 0.729897 O\n0.538811 0.769568 0.547357 O\n0.035977 0.490745 0.771225 O\n0.720789 0.989936 0.946733 O\n0.237892 0.970286 0.514891 O\n0.266948 0.776105 0.730665 O\n",
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{
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"structure_string": "Zr14 Cu51\n1.0\n5.633702 -9.757859 0.000000\n5.633702 9.757859 0.000000\n0.000000 0.000000 8.337365\nZr Cu\n14 51\ndirect\n0.333333 0.666667 0.688649 Zr\n0.333333 0.666667 0.311351 Zr\n0.447481 0.396351 0.000000 Zr\n0.948870 0.552519 0.000000 Zr\n0.603649 0.051130 0.000000 Zr\n0.218471 0.944133 0.000000 Zr\n0.725661 0.781529 0.000000 Zr\n0.055867 0.274339 0.000000 Zr\n0.802912 0.993361 0.500000 Zr\n0.190449 0.197088 0.500000 Zr\n0.006639 0.809551 0.500000 Zr\n0.860418 0.337797 0.500000 Zr\n0.477379 0.139582 0.500000 Zr\n0.662203 0.522621 0.500000 Zr\n0.390959 0.485042 0.500000 Cu\n0.094083 0.609041 0.500000 Cu\n0.514958 0.905917 0.500000 Cu\n0.273571 0.847694 0.500000 Cu\n0.574123 0.726429 0.500000 Cu\n0.152306 0.425877 0.500000 Cu\n0.528819 0.591083 0.753951 Cu\n0.062264 0.471181 0.753951 Cu\n0.408917 0.937736 0.753951 Cu\n0.144795 0.738922 0.768029 Cu\n0.594127 0.855205 0.768029 Cu\n0.261078 0.405873 0.768029 Cu\n0.144795 0.738922 0.231971 Cu\n0.594127 0.855205 0.231971 Cu\n0.261078 0.405873 0.231971 Cu\n0.528819 0.591083 0.246049 Cu\n0.062264 0.471181 0.246049 Cu\n0.408917 0.937736 0.246049 Cu\n0.000000 0.000000 0.000000 Cu\n0.666667 0.333333 0.000000 Cu\n0.436810 0.333754 0.671042 Cu\n0.896944 0.563190 0.671042 Cu\n0.666246 0.103056 0.671042 Cu\n0.228633 0.000944 0.670558 Cu\n0.772311 0.771367 0.670558 Cu\n0.999056 0.227689 0.670558 Cu\n0.228633 0.000944 0.329442 Cu\n0.772311 0.771367 0.329442 Cu\n0.999056 0.227689 0.329442 Cu\n0.436810 0.333754 0.328958 Cu\n0.896944 0.563190 0.328958 Cu\n0.666246 0.103056 0.328958 Cu\n0.000000 0.000000 0.707193 Cu\n0.666667 0.333333 0.707600 Cu\n0.666667 0.333333 0.292400 Cu\n0.000000 0.000000 0.292807 Cu\n0.826402 0.044564 0.847101 Cu\n0.218163 0.173598 0.847101 Cu\n0.955436 0.781837 0.847101 Cu\n0.836129 0.285253 0.847786 Cu\n0.449124 0.163871 0.847786 Cu\n0.714747 0.550876 0.847786 Cu\n0.836129 0.285253 0.152214 Cu\n0.449124 0.163871 0.152214 Cu\n0.714747 0.550876 0.152214 Cu\n0.826402 0.044564 0.152899 Cu\n0.218163 0.173598 0.152899 Cu\n0.955436 0.781837 0.152899 Cu\n0.449097 0.649052 0.000000 Cu\n0.199955 0.550903 0.000000 Cu\n0.350948 0.800045 0.000000 Cu\n",
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"structure_string": "H2 W4 C18 N2 O20\n1.0\n3.483949 7.496372 0.000000\n-3.483949 7.496372 0.000000\n0.000000 3.366527 15.824115\nH W C N O\n2 4 18 2 20\ndirect\n0.669807 0.330193 0.000000 H\n0.334872 0.665128 0.500000 H\n0.728222 0.148252 0.105610 W\n0.851748 0.271778 0.894390 W\n0.271611 0.847463 0.396996 W\n0.152537 0.728389 0.603004 W\n0.735188 0.932358 0.051927 C\n0.067642 0.264812 0.948073 C\n0.264388 0.065686 0.448582 C\n0.934314 0.735612 0.551418 C\n0.059452 0.947035 0.096817 C\n0.052965 0.940548 0.903183 C\n0.942890 0.051073 0.404183 C\n0.948927 0.057110 0.595817 C\n0.393561 0.355583 0.112903 C\n0.644417 0.606439 0.887097 C\n0.603120 0.644432 0.388537 C\n0.355568 0.396880 0.611463 C\n0.722685 0.371788 0.153516 C\n0.628212 0.277315 0.846484 C\n0.277521 0.629675 0.348201 C\n0.370325 0.722479 0.651799 C\n0.277952 0.980882 0.280973 C\n0.019118 0.722048 0.719027 C\n0.722185 0.022147 0.216175 N\n0.977853 0.277815 0.783825 N\n0.210779 0.467756 0.117751 O\n0.532244 0.789221 0.882249 O\n0.787732 0.534298 0.381470 O\n0.465702 0.212268 0.618530 O\n0.242966 0.832670 0.094052 O\n0.167330 0.757034 0.905948 O\n0.758088 0.166781 0.404873 O\n0.833219 0.241912 0.595127 O\n0.714715 0.946883 0.284231 O\n0.053117 0.285285 0.715769 O\n0.285172 0.057300 0.212220 O\n0.942700 0.714828 0.787780 O\n0.738263 0.811390 0.024290 O\n0.188610 0.261737 0.975710 O\n0.261688 0.188337 0.475307 O\n0.811663 0.738312 0.524693 O\n0.721188 0.491192 0.181055 O\n0.508808 0.278812 0.818945 O\n0.279379 0.510442 0.318010 O\n0.489558 0.720621 0.681990 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"H",
"W",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-W",
"density": 2.6148347172811848,
"density_atomic": 0.05565260360081619,
"volume": 826.5561181997489,
"volume_molar": 10.820950630082796,
"formula_full": "H2 W4 C18 N2 O20",
"formula_reduced": "HW2C9NO10",
"formula_anonymous": "ABC2D9E10",
"energy": -371.11386658,
"energy_per_atom": -8.06769275173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.26386658,
"band_gap": 0.1644999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.481000Z",
"spacegroup": 5
}
]
}