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{
"id": "jvasp-52221",
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"structure_string": "Li8 Ag4 F12\n1.0\n5.324380 0.000000 0.000000\n-0.000000 5.444318 0.000000\n0.000000 0.000000 9.112792\nLi Ag F\n8 4 12\ndirect\n0.965506 0.000216 0.838945 Li\n0.965506 0.499785 0.838945 Li\n0.465506 0.500216 0.661055 Li\n0.465506 0.999785 0.661055 Li\n0.534494 0.000216 0.338945 Li\n0.534494 0.499785 0.338945 Li\n0.034494 0.500216 0.161055 Li\n0.034494 0.999785 0.161055 Li\n0.004279 0.250000 0.498477 Ag\n0.504279 0.750000 0.001523 Ag\n0.495721 0.250000 0.998477 Ag\n0.995721 0.750000 0.501523 Ag\n0.335482 0.750000 0.218791 F\n-0.000395 0.750000 0.000125 F\n0.664518 0.250000 0.781209 F\n0.664523 0.750000 0.781490 F\n0.164523 0.250000 0.718509 F\n0.164518 0.750000 0.718791 F\n0.499606 0.250000 0.499875 F\n0.500395 0.750000 0.500125 F\n0.835482 0.250000 0.281209 F\n0.835477 0.750000 0.281490 F\n0.335477 0.250000 0.218510 F\n0.000395 0.250000 -0.000125 F\n",
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{
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"structure_string": "Rb8 C4 O12\n1.0\n0.000000 5.899613 0.162286\n10.220514 0.000000 0.000000\n0.000000 -0.964407 -7.065241\nRb C O\n8 4 12\ndirect\n0.265146 0.265166 0.030433 Rb\n0.734853 0.765166 0.469566 Rb\n0.734853 0.734834 0.969566 Rb\n0.265146 0.234834 0.530433 Rb\n0.240624 0.918050 0.208327 Rb\n0.759375 0.418051 0.291672 Rb\n0.759375 0.081949 0.791672 Rb\n0.240624 0.581949 0.708327 Rb\n0.754498 0.417373 0.749097 C\n0.754498 0.082627 0.249097 C\n0.245501 0.582627 0.250902 C\n0.245501 0.917373 0.750902 C\n0.735140 0.538003 0.688930 O\n0.068362 0.848487 0.779839 O\n0.931637 0.348487 0.720160 O\n0.931637 0.151513 0.220160 O\n0.068362 0.651512 0.279839 O\n0.402662 0.865907 0.665228 O\n0.402663 0.634093 0.165228 O\n0.597336 0.134093 0.334771 O\n0.597336 0.365907 0.834771 O\n0.264859 0.461997 0.311070 O\n0.735140 0.961996 0.188930 O\n0.264859 0.038003 0.811070 O\n",
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{
"id": "jvasp-103841",
"created_at": "2022-09-04T14:36:58.217911Z",
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"structure_string": "H6 C10 S4 N2 O2\n1.0\n5.216730 -0.214504 1.491098\n1.043441 6.316443 1.130537\n-0.031054 -0.092352 9.068561\nH C S N O\n6 10 4 2 2\ndirect\n0.071065 0.814245 0.533363 H\n0.571065 0.314246 0.033363 H\n0.251227 0.000612 0.711081 H\n0.751226 0.500612 0.211081 H\n0.780708 0.316986 0.493486 H\n0.280708 0.816986 0.993487 H\n0.246433 0.671352 0.211338 C\n0.746433 0.171353 0.711337 C\n0.903164 0.393404 0.847667 C\n0.403164 0.893403 0.347667 C\n0.071073 0.567698 0.015005 C\n0.847223 0.484866 0.091113 C\n0.347224 0.984866 0.591113 C\n0.748940 0.384878 0.995154 C\n0.248940 0.884877 0.495154 C\n0.571073 0.067698 0.515004 C\n0.675289 0.016199 0.323485 S\n0.175290 0.516199 0.823485 S\n0.687153 0.977073 0.852575 S\n0.187153 0.477073 0.352575 S\n0.705094 0.193411 0.568538 N\n0.205094 0.693410 0.068538 N\n0.363910 0.843861 0.214945 O\n0.863911 0.343861 0.714945 O\n",
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{
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"created_at": "2022-09-04T14:36:52.527552Z",
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"structure_string": "H8 W2 N2 Cl12\n1.0\n0.000000 6.229761 0.000000\n-6.013017 3.114881 -0.038922\n-2.383704 -0.000000 11.922336\nH W N Cl\n8 2 2 12\ndirect\n0.013406 0.982593 0.820579 H\n0.884275 0.857370 0.754354 H\n0.004000 0.982593 0.320579 H\n0.258355 0.857370 0.254354 H\n0.741645 0.142629 0.745646 H\n0.996000 0.017407 0.679422 H\n0.115725 0.142630 0.245646 H\n0.986594 0.017407 0.179422 H\n0.000000 0.500000 0.500000 W\n0.500000 0.500000 0.000000 W\n0.090593 -0.000000 0.250000 N\n0.909407 -0.000001 0.750000 N\n0.312589 0.164894 0.603288 Cl\n0.477482 0.835105 0.896713 Cl\n0.687411 0.835105 0.396712 Cl\n0.208257 0.700209 0.534361 Cl\n0.802695 0.576268 0.663872 Cl\n0.378965 0.423731 0.836128 Cl\n0.091533 0.700209 0.034360 Cl\n0.908467 0.299791 0.965640 Cl\n0.621035 0.576268 0.163872 Cl\n0.197305 0.423732 0.336128 Cl\n0.791743 0.299792 0.465640 Cl\n0.522518 0.164895 0.103288 Cl\n",
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{
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"structure_string": "V6 O3 F15\n1.0\n-4.539945 0.000014 0.000164\n-0.000025 -8.351762 -0.000225\n0.000449 4.176046 7.233274\nV O F\n6 3 15\ndirect\n0.011542 0.321604 0.993366 V\n0.483873 0.006656 0.678409 V\n0.483875 0.671756 0.993343 V\n0.011542 0.006640 0.328254 V\n0.011547 0.671755 0.678405 V\n0.483876 0.321589 0.328244 V\n0.247700 0.125932 0.874060 O\n0.247703 0.748131 0.874070 O\n0.247702 0.125935 0.251878 O\n0.747694 0.562870 0.781424 F\n0.247723 0.100950 0.550478 F\n0.247716 0.449523 0.899057 F\n0.747694 0.218583 0.781458 F\n0.747710 0.883419 0.116594 F\n0.747738 0.543338 0.086641 F\n0.247715 0.781951 0.563912 F\n0.247723 0.436091 0.218053 F\n0.747702 0.233170 0.116586 F\n0.747740 0.913361 0.456697 F\n0.747689 0.218555 0.437131 F\n0.747746 0.543308 0.456675 F\n0.747695 0.883417 0.766829 F\n0.247730 0.781947 0.218039 F\n0.247730 0.449524 0.550474 F\n",
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{
"id": "jvasp-4864",
"created_at": "2022-09-04T14:37:04.161022Z",
"updated_at": "2022-09-04T14:37:04.161038Z",
"structure_string": "Ba4 B4 O4 F12\n1.0\n5.129331 -0.000000 0.000000\n0.000000 6.863170 0.000000\n0.000000 0.000000 9.248921\nBa B O F\n4 4 4 12\ndirect\n0.250000 0.327883 0.691187 Ba\n0.750000 0.672117 0.308813 Ba\n0.750000 0.827883 0.808813 Ba\n0.250000 0.172117 0.191187 Ba\n0.250000 0.824745 0.578244 B\n0.750000 0.175255 0.421756 B\n0.750000 0.324745 0.921755 B\n0.250000 0.675255 0.078244 B\n0.250000 0.936306 0.697799 O\n0.250000 0.563694 0.197799 O\n0.750000 0.436306 0.802200 O\n0.750000 0.063694 0.302200 O\n0.975300 0.316256 0.429983 F\n0.250000 0.585627 0.935554 F\n0.750000 0.414373 0.064446 F\n0.750000 0.085627 0.564446 F\n0.250000 0.914373 0.435554 F\n0.524700 0.316256 0.429983 F\n0.975300 0.183744 0.929983 F\n0.475300 0.816255 0.070017 F\n0.024700 0.683744 0.570017 F\n0.024700 0.816255 0.070017 F\n0.524700 0.183744 0.929983 F\n0.475300 0.683744 0.570017 F\n",
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{
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"created_at": "2022-09-04T14:37:03.367848Z",
"updated_at": "2022-09-04T14:37:03.367869Z",
"structure_string": "Y6 Cu2 Sn2 S14\n1.0\n4.870791 -8.436457 0.000000\n4.870791 8.436457 -0.000000\n0.000000 0.000000 6.234612\nY Cu Sn S\n6 2 2 14\ndirect\n0.848189 0.639953 0.125680 Y\n0.208235 0.848189 0.625679 Y\n0.791765 0.151810 0.125680 Y\n0.151811 0.360047 0.625679 Y\n0.639953 0.791765 0.625679 Y\n0.360047 0.208235 0.125680 Y\n0.000000 0.000000 0.011361 Cu\n0.000000 0.000000 0.511361 Cu\n0.666667 0.333333 0.689177 Sn\n0.333333 0.666667 0.189177 Sn\n0.883503 0.736622 0.547450 S\n0.146881 0.883503 0.047450 S\n0.116497 0.263378 0.047450 S\n0.853119 0.116497 0.547450 S\n0.080717 0.560506 0.371993 S\n0.560506 0.479789 0.871993 S\n0.666667 0.333333 0.303894 S\n0.479789 0.919283 0.371993 S\n0.439494 0.520211 0.371993 S\n0.919283 0.439494 0.871993 S\n0.263378 0.146881 0.547450 S\n0.333333 0.666667 0.803894 S\n0.520211 0.080717 0.871993 S\n0.736622 0.853119 0.047450 S\n",
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{
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"structure_string": "Tb16 Cd4 Rh4\n1.0\n8.299929 0.000000 4.791966\n2.766643 7.825249 4.791966\n-0.000000 0.000000 9.583932\nTb Cd Rh\n16 4 4\ndirect\n0.949896 0.350034 0.350035 Tb\n0.189384 0.810615 0.810615 Tb\n0.563987 0.936013 0.936013 Tb\n0.936013 0.563987 0.563988 Tb\n0.810615 0.189384 0.189385 Tb\n0.936012 0.936013 0.563988 Tb\n0.350034 0.350034 0.350035 Tb\n0.189384 0.810615 0.189385 Tb\n0.350034 0.350034 0.949896 Tb\n0.810615 0.810615 0.189385 Tb\n0.810615 0.189384 0.810615 Tb\n0.563987 0.563987 0.936013 Tb\n0.189384 0.189384 0.810615 Tb\n0.936013 0.563987 0.936013 Tb\n0.563987 0.936013 0.563988 Tb\n0.350034 0.949896 0.350035 Tb\n0.255114 0.581629 0.581629 Cd\n0.581628 0.581629 0.581629 Cd\n0.581628 0.581629 0.255115 Cd\n0.581628 0.255115 0.581629 Cd\n0.142492 0.572525 0.142492 Rh\n0.142492 0.142492 0.572525 Rh\n0.142492 0.142492 0.142492 Rh\n0.572525 0.142492 0.142492 Rh\n",
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"structure_string": "Si6 C2 Cl16\n1.0\n8.452984 0.018176 -0.035100\n-1.823454 8.691548 0.141890\n-3.973014 -1.788021 7.901975\nSi C Cl\n6 2 16\ndirect\n0.112358 0.429862 0.604724 Si\n0.887643 0.570139 0.395276 Si\n0.691738 0.203831 0.338527 Si\n0.308263 0.796170 0.661474 Si\n0.982824 0.283897 0.216463 Si\n0.017177 0.716104 0.783538 Si\n0.909827 0.357188 0.377745 C\n0.090174 0.642812 0.622255 C\n0.237824 0.792307 0.020818 Cl\n0.762177 0.207694 0.979183 Cl\n0.899681 0.897410 0.724667 Cl\n0.100320 0.102590 0.275334 Cl\n0.372495 0.786065 0.468345 Cl\n0.627506 0.213936 0.531656 Cl\n0.532669 0.777178 0.870413 Cl\n0.904361 0.685248 0.215059 Cl\n0.283579 0.019079 0.699000 Cl\n0.716421 -0.019078 0.301001 Cl\n0.169668 0.452145 0.193598 Cl\n0.095640 0.314753 0.784941 Cl\n0.643973 0.581929 0.385837 Cl\n0.356028 0.418072 0.614163 Cl\n0.467332 0.222823 0.129588 Cl\n0.830333 0.547856 0.806402 Cl\n",
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"structure_string": "H8 C8 F8\n1.0\n4.745319 0.000000 -0.120895\n0.000000 9.068718 0.000000\n-0.002394 0.000000 4.644371\nH C F\n8 8 8\ndirect\n-0.000094 0.182793 0.135728 H\n0.692039 0.083600 0.219518 H\n0.000094 0.682793 0.364272 H\n0.307962 0.583600 0.280483 H\n0.000095 0.817207 0.864272 H\n0.307962 0.916401 0.780483 H\n-0.000093 0.317207 0.635728 H\n0.692039 0.416400 0.719518 H\n0.768460 0.313386 0.625289 C\n0.673807 0.314053 0.309915 C\n0.231542 0.813386 0.874712 C\n0.326193 0.814053 0.190086 C\n0.231541 0.686614 0.374712 C\n0.326194 0.685947 0.690086 C\n0.768459 0.186614 0.125289 C\n0.673808 0.185947 0.809915 C\n0.379744 0.171386 0.789555 F\n0.775236 0.052692 0.697654 F\n0.620258 0.671386 0.710446 F\n0.224766 0.552692 0.802347 F\n0.620257 0.828614 0.210446 F\n0.224765 0.947309 0.302347 F\n0.379743 0.328614 0.289555 F\n0.775235 0.447308 0.197654 F\n",
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{
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"structure_string": "Li2 Si2 Bi6 O14\n1.0\n4.250271 -7.361684 -0.000000\n4.250270 7.361684 -0.000000\n0.000000 0.000000 5.215674\nLi Si Bi O\n2 2 6 14\ndirect\n0.000000 0.000000 0.015102 Li\n0.000000 0.000000 0.515102 Li\n0.333333 0.666667 0.172780 Si\n0.666667 0.333333 0.672779 Si\n0.261637 0.357552 0.704139 Bi\n0.642448 0.904084 0.704139 Bi\n0.095916 0.738363 0.704139 Bi\n0.904084 0.261637 0.204139 Bi\n0.357552 0.095915 0.204139 Bi\n0.738363 0.642447 0.204139 Bi\n0.872009 0.468529 0.550809 O\n0.666667 0.333333 0.988014 O\n0.227032 0.082559 0.825685 O\n0.596519 0.127991 0.550809 O\n0.082560 0.855527 0.325686 O\n0.917440 0.144473 0.825685 O\n0.468529 0.596519 0.050809 O\n0.772967 0.917440 0.325686 O\n0.333333 0.666667 0.488014 O\n0.127991 0.531471 0.050809 O\n0.531471 0.403481 0.550809 O\n0.144473 0.227032 0.325686 O\n0.403481 0.872009 0.050809 O\n0.855527 0.772967 0.825685 O\n",
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"density_atomic": 0.07353211629769414,
"volume": 326.38799491145073,
"volume_molar": 8.189810198878835,
"formula_full": "Li2 Si2 Bi6 O14",
"formula_reduced": "LiSiBi3O7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 2.2223113333333337,
"spacegroup": 173
},
{
"id": "jvasp-58865",
"created_at": "2022-09-04T14:36:57.762296Z",
"updated_at": "2022-09-04T14:36:57.762313Z",
"structure_string": "Na12 Au4 O8\n1.0\n9.722336 0.000000 0.000000\n0.000000 9.722336 0.000000\n0.000000 0.000000 4.589428\nNa Au O\n12 4 8\ndirect\n0.658185 0.658185 0.500000 Na\n0.013175 0.348666 0.500000 Na\n0.341815 0.341815 0.500000 Na\n0.841815 0.158185 0.000000 Na\n0.486825 0.848666 0.000000 Na\n0.513176 0.151334 0.000000 Na\n0.158185 0.841815 0.000000 Na\n0.348666 0.013175 0.500000 Na\n0.848666 0.486825 0.000000 Na\n0.986825 0.651334 0.500000 Na\n0.151334 0.513176 0.000000 Na\n0.651334 0.986825 0.500000 Na\n0.667164 0.332837 0.500000 Au\n0.167164 0.167164 0.000000 Au\n0.832837 0.832837 0.000000 Au\n0.332837 0.667164 0.500000 Au\n0.016365 0.310194 0.000000 O\n0.310194 0.016365 0.000000 O\n0.689807 0.983635 0.000000 O\n0.483635 0.810194 0.500000 O\n0.516365 0.189807 0.500000 O\n0.189807 0.516365 0.500000 O\n0.983635 0.689807 0.000000 O\n0.810194 0.483635 0.500000 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Au",
"O"
],
"chemical_system": "Au-Na-O",
"density": 4.561737910886831,
"density_atomic": 0.05532372688628393,
"volume": 433.81025376925885,
"volume_molar": 10.885276713874156,
"formula_full": "Na12 Au4 O8",
"formula_reduced": "Na3AuO2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.3720752616666669,
"spacegroup": 136
}
]
}