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{
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{
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{
"id": "mp-1226658",
"created_at": "2022-09-04T14:47:19.857382Z",
"structure_string": "K19 Ti3 Sb29 O88\n1.0\n-0.009740 -0.011794 -10.304557\n0.004635 -10.416023 -0.011893\n-20.049102 0.005559 -2.823107\nK Ti Sb O\n19 3 29 88\ndirect\n0.205558 0.717862 0.339851 K\n0.292499 0.218299 0.159556 K\n0.794802 0.283831 0.661797 K\n0.714918 0.778438 0.845674 K\n0.640845 0.898407 0.017618 K\n0.866590 0.411362 0.480944 K\n0.368539 0.093073 0.981575 K\n0.133119 0.589302 0.519383 K\n0.001450 0.963141 0.252706 K\n0.496991 0.461900 0.249213 K\n0.993234 0.037457 0.748183 K\n0.508127 0.537182 0.750597 K\n0.801397 0.701792 0.140515 K\n0.700529 0.213880 0.352171 K\n0.199140 0.289134 0.852557 K\n0.297249 0.785049 0.649725 K\n0.394799 0.873285 0.471585 K\n0.078662 0.393444 0.024850 K\n0.605985 0.126827 0.528812 K\n0.702169 0.332658 0.076243 Ti\n0.800520 0.834147 0.422980 Ti\n0.198988 0.165795 0.576939 Ti\n0.459727 0.560300 0.067993 Sb\n0.044059 0.065472 0.433524 Sb\n0.544167 0.434256 0.933508 Sb\n0.956117 0.934229 0.566434 Sb\n0.942642 0.046388 0.068835 Sb\n0.557357 0.543909 0.430421 Sb\n0.055319 0.959199 0.928986 Sb\n0.442278 0.456567 0.569590 Sb\n0.148680 0.559227 0.185427 Sb\n0.352314 0.060709 0.315175 Sb\n0.852121 0.441715 0.816965 Sb\n0.648623 0.939339 0.684859 Sb\n0.171108 0.792336 0.077261 Sb\n0.325263 0.290410 0.426126 Sb\n0.823760 0.210377 0.925130 Sb\n0.674953 0.709614 0.573979 Sb\n0.646365 0.073132 0.190179 Sb\n0.854060 0.573631 0.308813 Sb\n0.356065 0.928644 0.809124 Sb\n0.144937 0.426812 0.691083 Sb\n0.923439 0.298706 0.192614 Sb\n0.578716 0.799643 0.307112 Sb\n0.074398 0.698232 0.809374 Sb\n0.421477 0.200122 0.692040 Sb\n0.395739 0.848890 0.169804 Sb\n0.105041 0.348486 0.330726 Sb\n0.605513 0.153149 0.829520 Sb\n0.895025 0.651460 0.670082 Sb\n0.297595 0.672079 0.925946 Sb\n0.419193 0.898715 0.344484 O\n0.081498 0.399081 0.154522 O\n0.580755 0.100688 0.655287 O\n0.916391 0.603118 0.847090 O\n0.488683 0.664258 0.368199 O\n0.013395 0.163511 0.131434 O\n0.511905 0.335219 0.630872 O\n0.990738 0.842868 0.864782 O\n0.021927 0.896535 0.113580 O\n0.474924 0.395556 0.386909 O\n0.975188 0.106582 0.885897 O\n0.524814 0.604792 0.612969 O\n0.499985 0.729915 0.103223 O\n0.996120 0.231441 0.395966 O\n0.495418 0.270427 0.895147 O\n0.003280 0.768403 0.604109 O\n0.328543 0.502905 0.143254 O\n0.172907 0.003361 0.357378 O\n0.669737 0.496063 0.856822 O\n0.827499 0.997014 0.642390 O\n0.891612 0.717708 0.369795 O\n0.609841 0.217373 0.128979 O\n0.108102 0.282202 0.630084 O\n0.411018 0.787977 0.872565 O\n0.398984 0.580617 0.497351 O\n0.102547 0.078417 0.002211 O\n0.600656 0.419976 0.502397 O\n0.901411 0.923068 0.996827 O\n0.722873 0.490694 0.378252 O\n0.777458 0.991485 0.120267 O\n0.276572 0.510007 0.621575 O\n0.224564 0.007785 0.879619 O\n0.224808 0.745114 0.176787 O\n0.275531 0.244752 0.323852 O\n0.774636 0.256231 0.822820 O\n0.724643 0.755466 0.676339 O\n0.310278 0.914971 0.088578 O\n0.188629 0.416054 0.411335 O\n0.688447 0.084363 0.910654 O\n0.810994 0.583942 0.589063 O\n0.996417 0.646348 0.240264 O\n0.504215 0.146816 0.259102 O\n0.003841 0.354559 0.760120 O\n0.494815 0.854260 0.739851 O\n0.893867 0.981873 0.397607 O\n0.609191 0.481413 0.103556 O\n0.106295 0.017784 0.602277 O\n0.390237 0.514231 0.895004 O\n0.656717 0.873183 0.385049 O\n0.843753 0.371189 0.115492 O\n0.343509 0.126425 0.614241 O\n0.148001 0.615052 0.888081 O\n0.524011 0.979902 0.139569 O\n0.977103 0.481669 0.359182 O\n0.475145 0.024013 0.858951 O\n0.022540 0.518419 0.640359 O\n0.658311 0.686295 0.477274 O\n0.843644 0.189290 0.021783 O\n0.341461 0.314214 0.522639 O\n0.166056 0.814955 0.977020 O\n0.717690 0.674142 0.270737 O\n0.784397 0.172876 0.227582 O\n0.283494 0.326681 0.727556 O\n0.224162 0.815819 0.776813 O\n0.079794 0.629752 0.100519 O\n0.422741 0.129767 0.400469 O\n0.922462 0.367906 0.899710 O\n0.577924 0.870351 0.599454 O\n0.679298 0.929909 0.250223 O\n0.821317 0.428400 0.249879 O\n0.318035 0.070143 0.749136 O\n0.177713 0.571078 0.750697 O\n0.310710 0.658357 0.023005 O\n0.186396 0.162872 0.477938 O\n0.684322 0.335677 0.977854 O\n0.813813 0.837116 0.521807 O\n0.466847 0.742554 0.238176 O\n0.035551 0.242642 0.261330 O\n0.532878 0.257578 0.760772 O\n0.968297 0.757282 0.738382 O\n0.294504 0.980140 0.232428 O\n0.206821 0.479188 0.267576 O\n0.705484 0.019834 0.767396 O\n0.794709 0.521592 0.733502 O\n0.080821 0.900186 0.481349 O\n0.419851 0.398994 0.018741 O\n0.919617 0.099532 0.518486 O\n0.571149 0.601092 0.980892 O\n",
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"formula_full": "K19 Ti3 Sb29 O88",
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{
"id": "mp-1034209",
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"structure_string": "Hf1 Mg14 Sn1 O16\n1.0\n8.779494 0.000000 0.000000\n0.000000 8.779494 0.000000\n0.000000 0.000000 4.425834\nHf Mg Sn O\n1 14 1 16\ndirect\n0.500000 0.500000 -0.000000 Hf\n0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n0.000000 0.258215 0.500000 Mg\n0.000000 0.741785 0.500000 Mg\n0.500000 0.244849 0.500000 Mg\n0.500000 0.755151 0.500000 Mg\n0.258215 0.000000 0.500000 Mg\n0.244849 0.500000 0.500000 Mg\n0.741785 0.000000 0.500000 Mg\n0.755151 0.500000 0.500000 Mg\n0.248599 0.248599 -0.000000 Mg\n0.248599 0.751401 -0.000000 Mg\n0.751401 0.248599 0.000000 Mg\n0.751401 0.751401 0.000000 Mg\n0.000000 0.000000 -0.000000 Sn\n0.272727 0.000000 -0.000000 O\n0.250097 0.500000 -0.000000 O\n0.727273 0.000000 -0.000000 O\n0.749903 0.500000 -0.000000 O\n0.248586 0.248586 0.500000 O\n0.248586 0.751414 0.500000 O\n0.751414 0.248586 0.500000 O\n0.751414 0.751414 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.272727 -0.000000 O\n0.000000 0.727273 -0.000000 O\n0.500000 0.250097 -0.000000 O\n0.500000 0.749903 -0.000000 O\n",
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{
"id": "mp-1222579",
"created_at": "2022-09-04T14:47:18.449872Z",
"structure_string": "Li7 Mn1 As4\n1.0\n0.000000 0.000000 6.031185\n6.169815 0.000000 0.000000\n0.000000 6.169815 0.000000\nLi Mn As\n7 1 4\ndirect\n0.519480 0.000000 0.000000 Li\n0.980520 0.000000 0.000000 Li\n0.250000 0.500000 0.000000 Li\n0.750000 0.500000 0.000000 Li\n0.250000 0.000000 0.500000 Li\n0.750000 0.000000 0.500000 Li\n0.250000 0.500000 0.500000 Li\n0.750000 0.500000 0.500000 Mn\n0.524036 0.718386 0.281614 As\n0.524036 0.281614 0.718386 As\n0.975964 0.718386 0.718386 As\n0.975964 0.281614 0.281614 As\n",
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{
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"structure_string": "Na40 La8 O32\n1.0\n15.364693 0.000000 0.000000\n0.000000 15.364693 0.000000\n0.000000 0.000000 5.571216\nNa La O\n40 8 32\ndirect\n0.760943 0.239057 0.000000 Na\n0.739057 0.260943 0.500000 Na\n0.239057 0.239057 0.000000 Na\n0.260943 0.260943 0.500000 Na\n0.106594 0.354421 0.560373 Na\n0.893406 0.354421 0.560373 Na\n0.372681 0.372681 0.000000 Na\n0.627319 0.372681 0.000000 Na\n0.854421 0.393406 0.060373 Na\n0.145579 0.393406 0.060373 Na\n0.000000 0.500000 0.112798 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.612798 Na\n0.854421 0.606594 0.060373 Na\n0.145579 0.606594 0.060373 Na\n0.372681 0.627319 0.000000 Na\n0.627319 0.627319 0.000000 Na\n0.893406 0.645579 0.560373 Na\n0.106594 0.645579 0.560373 Na\n0.760943 0.760943 0.000000 Na\n0.739057 0.739057 0.500000 Na\n0.239057 0.760943 0.000000 Na\n0.260943 0.739057 0.500000 Na\n0.393406 0.854421 0.939627 Na\n0.606594 0.854421 0.939627 Na\n0.872681 0.872681 0.500000 Na\n0.127319 0.872681 0.500000 Na\n0.354421 0.893406 0.439627 Na\n0.645579 0.893406 0.439627 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.887202 Na\n0.500000 0.000000 0.387202 Na\n0.354421 0.106594 0.439627 Na\n0.645579 0.106594 0.439627 Na\n0.872681 0.127319 0.500000 Na\n0.127319 0.127319 0.500000 Na\n0.393406 0.145579 0.939627 Na\n0.606594 0.145579 0.939627 Na\n0.500000 0.269333 0.463373 La\n0.269333 0.500000 0.536627 La\n0.730667 0.500000 0.536627 La\n0.500000 0.730667 0.463373 La\n0.000000 0.769333 0.036627 La\n0.769333 0.000000 0.963373 La\n0.230667 0.000000 0.963373 La\n0.000000 0.230667 0.036627 La\n0.873986 0.256420 0.257641 O\n0.126014 0.256420 0.257641 O\n0.756420 0.373986 0.757641 O\n0.243580 0.373986 0.757641 O\n0.000000 0.373630 0.858693 O\n0.500000 0.375487 0.749579 O\n0.873630 0.500000 0.358693 O\n0.375487 0.500000 0.250421 O\n0.624513 0.500000 0.250421 O\n0.126370 0.500000 0.358693 O\n0.500000 0.624513 0.749579 O\n0.000000 0.626370 0.858693 O\n0.243580 0.626014 0.757641 O\n0.756420 0.626014 0.757641 O\n0.873986 0.743580 0.257641 O\n0.126014 0.743580 0.257641 O\n0.373986 0.756420 0.242359 O\n0.626014 0.756420 0.242359 O\n0.743580 0.873986 0.742359 O\n0.256420 0.873986 0.742359 O\n0.500000 0.873630 0.641307 O\n0.000000 0.875487 0.750421 O\n0.875487 0.000000 0.249579 O\n0.124513 0.000000 0.249579 O\n0.373630 0.000000 0.141307 O\n0.626370 0.000000 0.141307 O\n0.000000 0.124513 0.750421 O\n0.500000 0.126370 0.641307 O\n0.743580 0.126014 0.742359 O\n0.256420 0.126014 0.742359 O\n0.373986 0.243580 0.242359 O\n0.626014 0.243580 0.242359 O\n",
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{
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"structure_string": "Zr2 Be1 Tc1\n1.0\n-4.969719 5.513148 8.205186\n4.969719 -5.513148 8.205186\n4.969719 5.513148 -8.205186\nZr Be Tc\n2 1 1\ndirect\n0.000000 0.273303 0.273303 Zr\n0.000000 0.726697 0.726697 Zr\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Tc\n",
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],
"chemical_system": "Cu-S-Si-Y",
"density": 3.788109391442907,
"density_atomic": 0.048113012840630534,
"volume": 1454.9078485662058,
"volume_molar": 12.51665693842065,
"formula_full": "Y16 Cu6 Si6 S42",
"formula_reduced": "Y8Cu3(SiS7)3",
"formula_anonymous": "A3B3C8D21",
"energy": -449.04754748,
"energy_per_atom": -6.414964964,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -427.92154748,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0825594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.410000Z",
"spacegroup": 4
}
]
}