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{
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{
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"structure_string": "Ni4 Se4 O12\n1.0\n5.013924 0.000000 0.000000\n0.000000 5.949574 0.000000\n0.000000 0.000000 7.626827\nNi Se O\n4 4 12\ndirect\n0.000000 0.499999 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.499999 0.500000 Ni\n0.981498 0.019676 0.250000 Se\n0.481498 0.480326 0.750000 Se\n0.518501 0.519675 0.250000 Se\n0.018501 0.980325 0.750000 Se\n0.324861 0.073389 0.250000 O\n0.824861 0.426610 0.750000 O\n0.675138 0.926609 0.750000 O\n0.175138 0.573389 0.250000 O\n0.858877 0.183046 0.424964 O\n0.358877 0.316953 0.575036 O\n0.641122 0.683045 0.075036 O\n0.141123 0.816955 0.924965 O\n0.141123 0.816955 0.575036 O\n0.641122 0.683045 0.424964 O\n0.358877 0.316953 0.924965 O\n0.858877 0.183046 0.075036 O\n",
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{
"id": "mp-706654",
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"structure_string": "H16 S48 N16\n1.0\n8.537202 0.000000 0.000000\n0.000000 13.139007 0.000000\n0.000000 0.000000 14.622239\nH S N\n16 48 16\ndirect\n0.629947 0.062570 0.169681 H\n0.129947 0.437430 0.830319 H\n0.370053 0.562570 0.330319 H\n0.870053 0.937430 0.669681 H\n0.370053 0.937430 0.830319 H\n0.870053 0.562570 0.169681 H\n0.629947 0.437430 0.669681 H\n0.129947 0.062570 0.330319 H\n0.792797 0.230493 0.007104 H\n0.292797 0.269507 0.992896 H\n0.207203 0.730493 0.492896 H\n0.707203 0.769507 0.507104 H\n0.207203 0.769507 0.992896 H\n0.707203 0.730493 0.007104 H\n0.792797 0.269507 0.507104 H\n0.292797 0.230493 0.492896 H\n0.591256 0.349984 0.990744 S\n0.091256 0.150016 0.009256 S\n0.408744 0.849984 0.509256 S\n0.908744 0.650016 0.490744 S\n0.408744 0.650016 0.009256 S\n0.908744 0.849984 0.990744 S\n0.591256 0.150016 0.490744 S\n0.091256 0.349984 0.509256 S\n0.395815 0.145368 0.202595 S\n0.895815 0.354632 0.797405 S\n0.604185 0.645368 0.297405 S\n0.104185 0.854632 0.702595 S\n0.604185 0.854632 0.797405 S\n0.104185 0.645368 0.202595 S\n0.395815 0.354632 0.702595 S\n0.895815 0.145368 0.297405 S\n0.595584 0.433841 0.110551 S\n0.095584 0.066159 0.889449 S\n0.404416 0.933841 0.389449 S\n0.904416 0.566159 0.610551 S\n0.404416 0.566159 0.889449 S\n0.904416 0.933841 0.110551 S\n0.595584 0.066159 0.610551 S\n0.095584 0.433841 0.389449 S\n0.400864 0.399409 0.189356 S\n0.900864 0.100591 0.810644 S\n0.599136 0.899409 0.310644 S\n0.099136 0.600591 0.689356 S\n0.599136 0.600591 0.810644 S\n0.099136 0.899409 0.189356 S\n0.400864 0.100591 0.689356 S\n0.900864 0.399409 0.310644 S\n0.460361 0.275836 0.270807 S\n0.960361 0.224164 0.729193 S\n0.539639 0.775836 0.229193 S\n0.039639 0.724164 0.770807 S\n0.539639 0.724164 0.729193 S\n0.039639 0.775836 0.270807 S\n0.460361 0.224164 0.770807 S\n0.960361 0.275836 0.229193 S\n0.568223 0.128006 0.024700 S\n0.068223 0.371994 0.975300 S\n0.431777 0.628006 0.475300 S\n0.931777 0.871994 0.524700 S\n0.431777 0.871994 0.975300 S\n0.931777 0.628006 0.024700 S\n0.568223 0.371994 0.524700 S\n0.068223 0.128006 0.475300 S\n0.544711 0.103653 0.137048 N\n0.044711 0.396347 0.862952 N\n0.455289 0.603653 0.362952 N\n0.955289 0.896347 0.637048 N\n0.455289 0.896347 0.862952 N\n0.955289 0.603653 0.137048 N\n0.544711 0.396347 0.637048 N\n0.044711 0.103653 0.362952 N\n0.672686 0.234822 0.008084 N\n0.172686 0.265178 0.991916 N\n0.327314 0.734822 0.491916 N\n0.827314 0.765178 0.508084 N\n0.327314 0.765178 0.991916 N\n0.827314 0.734822 0.008084 N\n0.672686 0.265178 0.508084 N\n0.172686 0.234822 0.491916 N\n",
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{
"id": "mp-1192091",
"created_at": "2022-09-04T14:47:03.097247Z",
"structure_string": "Cd6 B4 O12\n1.0\n6.222324 0.000000 0.000000\n0.845833 6.206479 0.000000\n1.229151 1.624828 7.276237\nCd B O\n6 4 12\ndirect\n0.270751 0.935390 0.440908 Cd\n0.729249 0.064610 0.559092 Cd\n0.625875 0.239472 0.998446 Cd\n0.374125 0.760528 0.001554 Cd\n0.867198 0.556990 0.294086 Cd\n0.132802 0.443010 0.705914 Cd\n0.620195 0.565407 0.638712 B\n0.379805 0.434593 0.361288 B\n0.088052 0.167445 0.126815 B\n0.911948 0.832555 0.873185 B\n0.608509 0.755249 0.496991 O\n0.391491 0.244751 0.503009 O\n0.463548 0.529998 0.793596 O\n0.536452 0.470002 0.206404 O\n0.307438 0.073732 0.118660 O\n0.692562 0.926268 0.881340 O\n0.793317 0.404358 0.615427 O\n0.206683 0.595642 0.384573 O\n0.989475 0.255374 0.972568 O\n0.010525 0.744626 0.027432 O\n0.977018 0.171407 0.302125 O\n0.022982 0.828593 0.697875 O\n",
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{
"id": "mp-762644",
"created_at": "2022-09-04T14:48:04.137746Z",
"structure_string": "Li6 Fe6 Si6 O24\n1.0\n-2.706584 4.687930 0.000001\n-0.000001 0.000007 24.234837\n5.413166 -0.000002 0.000000\nLi Fe Si O\n6 6 6 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.166666 0.000000 Li\n0.000000 0.666667 0.000000 Li\n0.000000 0.333334 0.000000 Li\n0.000000 0.833334 0.000000 Li\n0.499999 0.916667 0.999999 Fe\n0.499999 0.583333 0.499999 Fe\n0.000001 0.250000 0.499999 Fe\n0.500001 0.416667 0.000002 Fe\n0.500000 0.083333 0.500001 Fe\n0.999999 0.750000 0.500000 Fe\n0.500000 0.166666 0.000000 Si\n0.500000 0.666668 0.000000 Si\n0.500000 0.333334 0.500000 Si\n0.500000 0.833332 0.500000 Si\n0.000000 0.000001 0.500000 Si\n0.000000 0.499999 0.500000 Si\n0.788212 0.203887 0.185069 O\n0.788220 0.703898 0.185091 O\n0.814909 0.462769 0.211779 O\n0.814931 0.962780 0.211788 O\n0.396871 0.129436 0.185093 O\n0.396860 0.629447 0.185070 O\n0.396871 0.370564 0.211779 O\n0.396860 0.870553 0.211789 O\n0.814908 0.037231 0.603128 O\n0.814931 0.537220 0.603140 O\n0.788211 0.296113 0.603141 O\n0.788219 0.796103 0.603127 O\n0.211789 0.296113 0.396859 O\n0.211781 0.796103 0.396873 O\n0.185092 0.037231 0.396872 O\n0.185069 0.537220 0.396860 O\n0.603129 0.370564 0.788222 O\n0.603141 0.870553 0.788211 O\n0.603128 0.129436 0.814907 O\n0.603141 0.629447 0.814931 O\n0.185092 0.462769 0.788221 O\n0.185069 0.962780 0.788212 O\n0.211788 0.203887 0.814931 O\n0.211780 0.703898 0.814909 O\n",
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"structure_string": "B32 C8 O8 F48\n1.0\n11.658511 0.000000 0.000000\n0.000000 11.070039 0.000000\n0.000000 10.973484 11.276556\nB C O F\n32 8 8 48\ndirect\n0.104773 0.504917 0.243668 B\n0.706009 0.481385 0.184809 B\n0.793991 0.481385 0.684809 B\n0.260619 0.948927 0.346944 B\n0.585352 0.814009 0.832003 B\n0.652838 0.000260 0.761706 B\n0.829711 0.542763 0.826710 B\n0.847162 0.000260 0.261706 B\n0.914648 0.814009 0.332003 B\n0.895227 0.495083 0.756332 B\n0.604773 0.495083 0.256332 B\n0.739381 0.051073 0.653056 B\n0.485778 0.345187 0.850054 B\n0.950552 0.151378 0.196905 B\n0.347162 0.999740 0.238294 B\n0.760619 0.051073 0.153056 B\n0.985778 0.654813 0.649946 B\n0.014222 0.345187 0.350054 B\n0.170289 0.457237 0.173290 B\n0.152838 0.999740 0.738294 B\n0.549448 0.151378 0.696905 B\n0.049448 0.848622 0.803095 B\n0.239381 0.948927 0.846944 B\n0.450552 0.848622 0.303095 B\n0.085352 0.185991 0.667997 B\n0.293991 0.518615 0.815191 B\n0.206009 0.518615 0.315191 B\n0.395227 0.504917 0.743668 B\n0.670289 0.542763 0.326710 B\n0.414648 0.185991 0.167997 B\n0.514222 0.654813 0.149946 B\n0.329711 0.457237 0.673290 B\n0.278706 0.010669 0.152829 C\n0.539995 0.332981 0.342844 C\n0.721294 0.989331 0.847171 C\n0.460005 0.667019 0.657156 C\n0.778706 0.989331 0.347171 C\n0.960005 0.332981 0.842844 C\n0.039995 0.667019 0.157156 C\n0.221294 0.010669 0.652829 C\n0.725944 0.981938 0.412101 O\n0.274056 0.018062 0.587899 O\n0.509778 0.790973 0.590698 O\n0.225944 0.018062 0.087899 O\n0.490222 0.209027 0.409302 O\n0.990222 0.790973 0.090698 O\n0.009778 0.209027 0.909302 O\n0.774056 0.981938 0.912101 O\n0.167172 0.556185 0.055538 F\n0.051762 0.186978 0.436175 F\n0.146732 0.925410 0.351043 F\n0.098113 0.631482 0.645431 F\n0.353268 0.925410 0.851043 F\n0.646732 0.074590 0.148957 F\n0.196996 0.928867 0.934904 F\n0.448238 0.186978 0.936175 F\n0.022305 0.185668 0.116141 F\n0.303004 0.928867 0.434904 F\n0.908276 0.677240 0.449360 F\n0.020355 0.203664 0.728616 F\n0.803004 0.071133 0.065096 F\n0.332828 0.556185 0.555538 F\n0.522305 0.814332 0.383859 F\n0.832828 0.443815 0.944462 F\n0.284400 0.650943 0.802720 F\n0.231167 0.314732 0.234194 F\n0.715600 0.349057 0.197280 F\n0.477695 0.185668 0.616141 F\n0.533218 0.243524 0.722508 F\n0.731167 0.685268 0.265806 F\n0.466782 0.756476 0.277492 F\n0.479645 0.203664 0.228616 F\n0.781556 0.605731 0.111112 F\n0.768833 0.685268 0.765806 F\n0.215600 0.650943 0.302720 F\n0.784400 0.349057 0.697280 F\n0.218444 0.394269 0.888888 F\n0.401887 0.631482 0.145431 F\n0.551762 0.813022 0.063825 F\n0.979645 0.796336 0.271384 F\n0.281556 0.394269 0.388888 F\n0.408276 0.322760 0.050640 F\n0.718444 0.605731 0.611112 F\n0.033218 0.756476 0.777492 F\n0.966782 0.243524 0.222508 F\n0.520355 0.796336 0.771384 F\n0.667172 0.443815 0.444462 F\n0.977695 0.814332 0.883859 F\n0.268833 0.314732 0.734194 F\n0.696996 0.071133 0.565096 F\n0.091724 0.322760 0.550640 F\n0.591724 0.677240 0.949360 F\n0.948238 0.813022 0.563825 F\n0.598113 0.368518 0.854569 F\n0.901887 0.368518 0.354569 F\n0.853268 0.074590 0.648957 F\n",
"nsites": 96,
"nelements": 4,
"elements": [
"B",
"C",
"O",
"F"
],
"chemical_system": "B-C-F-O",
"density": 1.6908914697418191,
"density_atomic": 0.06596332126745569,
"volume": 1455.3542507472785,
"volume_molar": 9.129529326733799,
"formula_full": "B32 C8 O8 F48",
"formula_reduced": "B4COF6",
"formula_anonymous": "ABC4D6",
"energy": -628.37401629,
"energy_per_atom": -6.5455626696875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -600.70201629,
"band_gap": 4.9195,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.225000Z",
"spacegroup": 14
}
]
}