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{
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"structure_string": "Mg4 Ti4 Si16 O40\n1.0\n7.337546 0.000000 0.000000\n0.000000 7.337546 0.000000\n0.000000 0.000000 15.020545\nMg Ti Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.570295 Ti\n0.000000 0.500000 0.929705 Ti\n0.000000 0.500000 0.429705 Ti\n0.500000 0.000000 0.070295 Ti\n0.159319 0.240338 0.645957 Si\n0.840681 0.759662 0.645957 Si\n0.240338 0.159319 0.854043 Si\n0.740338 0.340681 0.645957 Si\n0.259662 0.659319 0.645957 Si\n0.340681 0.740338 0.854043 Si\n0.659319 0.259662 0.854043 Si\n0.759662 0.840681 0.854043 Si\n0.340681 0.259662 0.354043 Si\n0.659319 0.740338 0.354043 Si\n0.259662 0.340681 0.145957 Si\n0.759662 0.159319 0.354043 Si\n0.240338 0.840681 0.354043 Si\n0.159319 0.759662 0.145957 Si\n0.840681 0.240338 0.145957 Si\n0.740338 0.659319 0.145957 Si\n0.229599 0.088209 0.575344 O\n0.770401 0.911791 0.575344 O\n0.088209 0.229599 0.924656 O\n0.588209 0.270401 0.575344 O\n0.411791 0.729599 0.575344 O\n0.270401 0.588209 0.924656 O\n0.729599 0.411791 0.924656 O\n0.911791 0.770401 0.924656 O\n0.270401 0.411791 0.424656 O\n0.729599 0.588209 0.424656 O\n0.411791 0.270401 0.075344 O\n0.911791 0.229599 0.424656 O\n0.088209 0.770401 0.424656 O\n0.229599 0.911791 0.075344 O\n0.770401 0.088209 0.075344 O\n0.250204 0.060497 0.373642 O\n0.588209 0.729599 0.075344 O\n0.750204 0.560497 0.626358 O\n0.439503 0.249796 0.873642 O\n0.939503 0.250204 0.626358 O\n0.060497 0.749796 0.626358 O\n0.250204 0.939503 0.873642 O\n0.749796 0.060497 0.873642 O\n0.560497 0.750204 0.873642 O\n0.690454 0.690454 0.250000 O\n0.809546 0.190454 0.250000 O\n0.190454 0.809546 0.250000 O\n0.309546 0.309546 0.250000 O\n0.809546 0.809546 0.750000 O\n0.690454 0.309546 0.750000 O\n0.309546 0.690454 0.750000 O\n0.190454 0.190454 0.750000 O\n0.939503 0.749796 0.126358 O\n0.750204 0.439503 0.126358 O\n0.249796 0.560497 0.126358 O\n0.439503 0.750204 0.373642 O\n0.560497 0.249796 0.373642 O\n0.060497 0.250204 0.126358 O\n0.749796 0.939503 0.373642 O\n0.249796 0.439503 0.626358 O\n",
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},
{
"id": "mp-1205457",
"created_at": "2022-09-04T14:44:24.388183Z",
"structure_string": "Rb4 H12 Se8 O24\n1.0\n6.214691 0.000000 0.000000\n0.000000 20.861323 0.000000\n0.000000 0.000000 6.237743\nRb H Se O\n4 12 8 24\ndirect\n0.970278 0.614050 0.742702 Rb\n0.029722 0.385950 0.742702 Rb\n0.470278 0.885950 0.257298 Rb\n0.529722 0.114050 0.257298 Rb\n0.938894 0.953762 0.980676 H\n0.061106 0.046238 0.980676 H\n0.438894 0.546238 0.019324 H\n0.561106 0.453762 0.019324 H\n0.282986 0.736598 0.523094 H\n0.717014 0.263402 0.523094 H\n0.782986 0.763402 0.476906 H\n0.217014 0.236598 0.476906 H\n0.651674 0.875571 0.724951 H\n0.348326 0.124429 0.724951 H\n0.151674 0.624429 0.275049 H\n0.848326 0.375571 0.275049 H\n0.027667 0.885187 0.705423 Se\n0.972333 0.114813 0.705423 Se\n0.527667 0.614813 0.294577 Se\n0.472333 0.385187 0.294577 Se\n0.513432 0.747228 0.831636 Se\n0.486568 0.252772 0.831636 Se\n0.013432 0.752772 0.168364 Se\n0.986568 0.247228 0.168364 Se\n0.059195 0.923499 0.975044 O\n0.940805 0.076501 0.975044 O\n0.559195 0.576501 0.024956 O\n0.440805 0.423499 0.024956 O\n0.742878 0.731817 0.691896 O\n0.257122 0.268183 0.691896 O\n0.242878 0.768183 0.308104 O\n0.757122 0.231817 0.308104 O\n0.753185 0.911737 0.674761 O\n0.246815 0.088263 0.674761 O\n0.253185 0.588263 0.325239 O\n0.746815 0.411737 0.325239 O\n0.471395 0.827843 0.803183 O\n0.528605 0.172157 0.803183 O\n0.971395 0.672157 0.196817 O\n0.028605 0.327843 0.196817 O\n0.156405 0.933762 0.544281 O\n0.843595 0.066238 0.544281 O\n0.656405 0.566238 0.455719 O\n0.343595 0.433762 0.455719 O\n0.305602 0.711885 0.666862 O\n0.694398 0.288115 0.666862 O\n0.805602 0.788115 0.333138 O\n0.194398 0.211885 0.333138 O\n",
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{
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"structure_string": "Na4 Ca8 Zr2 Nb2 Si8 O34 F2\n1.0\n10.461503 0.000000 0.000000\n0.000000 7.431617 0.000000\n0.000000 3.812119 10.401903\nNa Ca Zr Nb Si O F\n4 8 2 2 8 34 2\ndirect\n0.421779 0.957499 0.361835 Na\n0.921779 0.042501 0.638165 Na\n0.568638 0.300573 0.125964 Na\n0.068638 0.699427 0.874036 Na\n0.221383 0.299528 0.158547 Ca\n0.721383 0.700472 0.841453 Ca\n0.190487 0.802354 0.149899 Ca\n0.690487 0.197646 0.850101 Ca\n0.426968 0.433273 0.367312 Ca\n0.926968 0.566727 0.632688 Ca\n0.805775 0.955677 0.349365 Ca\n0.305775 0.044323 0.650635 Ca\n0.809173 0.458648 0.349604 Zr\n0.309173 0.541352 0.650396 Zr\n0.557638 0.794529 0.116813 Nb\n0.057638 0.205471 0.883187 Nb\n0.124848 0.372016 0.430577 Si\n0.624848 0.627984 0.569423 Si\n0.878415 0.804388 0.076627 Si\n0.378415 0.195612 0.923373 Si\n0.125030 0.935472 0.434271 Si\n0.625030 0.064528 0.565729 Si\n0.874013 0.382531 0.070534 Si\n0.374013 0.617469 0.929466 Si\n0.002865 0.937683 0.015902 O\n0.502865 0.062317 0.984098 O\n0.007896 0.312185 0.017928 O\n0.507896 0.687815 0.982072 O\n0.980732 0.859863 0.470542 O\n0.480732 0.140137 0.529458 O\n0.976828 0.408278 0.466151 O\n0.476828 0.591722 0.533849 O\n0.900991 0.614291 0.034742 O\n0.400991 0.385709 0.965258 O\n0.739916 0.891884 0.014716 O\n0.239916 0.108116 0.985284 O\n0.168752 0.975819 0.287362 O\n0.668752 0.024181 0.712638 O\n0.142760 0.136054 0.471554 O\n0.642760 0.863946 0.528446 O\n0.400830 0.267938 0.249865 O\n0.900830 0.732062 0.750135 O\n0.880065 0.738380 0.233670 O\n0.380065 0.261620 0.766330 O\n0.734869 0.589172 0.473284 O\n0.234869 0.410828 0.526716 O\n0.747943 0.355811 0.995851 O\n0.247943 0.644189 0.004149 O\n0.641262 0.567473 0.230047 O\n0.141262 0.432527 0.769953 O\n0.163468 0.487236 0.283702 O\n0.663468 0.512764 0.716298 O\n0.863322 0.291565 0.228947 O\n0.363322 0.708435 0.771053 O\n0.731057 0.198950 0.460240 O\n0.231057 0.801050 0.539760 O\n0.410086 0.762982 0.212160 O\n0.910086 0.237018 0.787840 O\n0.626211 0.962125 0.227295 F\n0.126211 0.037875 0.772705 F\n",
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{
"id": "mp-1093831",
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"structure_string": "Zr1 Cu1 Rh2\n1.0\n-4.638133 5.485860 7.946070\n4.638133 -5.485860 7.946070\n4.638133 5.485860 -7.946070\nZr Cu Rh\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Cu\n0.000000 0.264576 0.264576 Rh\n0.000000 0.735424 0.735424 Rh\n",
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{
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},
{
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"structure_string": "Al4 Se4 O40\n1.0\n-8.938840 0.000000 0.639909\n-1.198921 0.000000 -7.592257\n0.000000 -11.784379 0.000000\nAl Se O\n4 4 40\ndirect\n0.877207 0.498081 0.927371 Al\n0.377207 0.998081 0.572629 Al\n0.122793 0.501919 0.072629 Al\n0.622793 0.001919 0.427371 Al\n0.735562 0.361920 0.292145 Se\n0.235562 0.861920 0.207855 Se\n0.264438 0.638080 0.707855 Se\n0.764438 0.138080 0.792145 Se\n0.468460 0.511357 0.046063 O\n0.968460 0.011357 0.453937 O\n0.531540 0.488643 0.953937 O\n0.031540 0.988643 0.546063 O\n0.805426 0.821000 0.037804 O\n0.305426 0.321000 0.462196 O\n0.194574 0.179000 0.962196 O\n0.694574 0.679000 0.537804 O\n0.814686 0.652562 0.764118 O\n0.314686 0.152562 0.735882 O\n0.185314 0.347438 0.235882 O\n0.685314 0.847438 0.264118 O\n0.936373 0.439716 0.068064 O\n0.436373 0.939716 0.431936 O\n0.063627 0.560284 0.931936 O\n0.563627 0.060284 0.568064 O\n0.753471 0.789528 0.477435 O\n0.253471 0.289528 0.022565 O\n0.246529 0.210472 0.522565 O\n0.746529 0.710472 0.977435 O\n0.209527 0.710003 0.839011 O\n0.709527 0.210003 0.660989 O\n0.790473 0.289997 0.160989 O\n0.290473 0.789997 0.339011 O\n0.126020 0.566602 0.632705 O\n0.626020 0.066602 0.867295 O\n0.873980 0.433398 0.367295 O\n0.373980 0.933398 0.132705 O\n0.305141 0.836202 0.648522 O\n0.805141 0.336202 0.851478 O\n0.694859 0.163798 0.351478 O\n0.194859 0.663798 0.148522 O\n0.419907 0.508778 0.705839 O\n0.919907 0.008778 0.794161 O\n0.580093 0.491222 0.294160 O\n0.080093 0.991222 0.205840 O\n0.862792 0.593918 0.672106 O\n0.362792 0.093918 0.827894 O\n0.137208 0.406082 0.327894 O\n0.637208 0.906082 0.172106 O\n",
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"volume": 809.0313461651018,
"volume_molar": 13.533612905162581,
"formula_full": "C8 S4 N12 Cl12",
"formula_reduced": "C2S(NCl)3",
"formula_anonymous": "AB2C3D3",
"energy": -219.76329983,
"energy_per_atom": -6.104536106388888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.06329983,
"band_gap": 3.0037000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015379,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.341000Z",
"spacegroup": 14
}
]
}