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{
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{
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"structure_string": "Cu2 Pb10 Se8 Cl8 O24\n1.0\n2.760511 12.610175 0.000000\n-2.760511 12.610175 0.000000\n0.000000 2.667716 14.138276\nCu Pb Se Cl O\n2 10 8 8 24\ndirect\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.948272 0.830038 0.176286 Pb\n0.169962 0.051728 0.323714 Pb\n0.051728 0.169962 0.823714 Pb\n0.830038 0.948272 0.676286 Pb\n0.745718 0.716416 0.369171 Pb\n0.283584 0.254282 0.130829 Pb\n0.254282 0.283584 0.630829 Pb\n0.716416 0.745718 0.869171 Pb\n0.564757 0.435243 0.250000 Pb\n0.435243 0.564757 0.750000 Pb\n0.340007 0.334708 0.322979 Se\n0.665292 0.659993 0.177021 Se\n0.659993 0.665292 0.677021 Se\n0.334708 0.340007 0.822979 Se\n0.965781 0.944207 0.417472 Se\n0.055793 0.034219 0.082528 Se\n0.034219 0.055793 0.582528 Se\n0.944207 0.965781 0.917472 Se\n0.197088 0.219728 0.458463 Cl\n0.780272 0.802912 0.041537 Cl\n0.802912 0.780272 0.541537 Cl\n0.219728 0.197088 0.958463 Cl\n0.418698 0.355441 0.538072 Cl\n0.644559 0.581302 0.961928 Cl\n0.581302 0.644559 0.461928 Cl\n0.355441 0.418698 0.038072 Cl\n0.553249 0.075828 0.260973 O\n0.924172 0.446751 0.239027 O\n0.446751 0.924172 0.739027 O\n0.075828 0.553249 0.760973 O\n0.882179 0.990510 0.312107 O\n0.009490 0.117821 0.187893 O\n0.117821 0.009490 0.687893 O\n0.990510 0.882179 0.812107 O\n0.066656 0.545344 0.274635 O\n0.454656 0.933344 0.225365 O\n0.933344 0.454656 0.725365 O\n0.545344 0.066656 0.774635 O\n0.262290 0.734847 0.392943 O\n0.265153 0.737710 0.107057 O\n0.737710 0.265153 0.607057 O\n0.734847 0.262290 0.892943 O\n0.797553 0.215531 0.413887 O\n0.784469 0.202447 0.086113 O\n0.202447 0.784469 0.586113 O\n0.215531 0.797553 0.913887 O\n0.343574 0.458601 0.260655 O\n0.541399 0.656426 0.239345 O\n0.656426 0.541399 0.739345 O\n0.458601 0.343574 0.760655 O\n",
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{
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"structure_string": "Ti4 P8 H8 O32\n1.0\n6.403876 0.000000 0.000000\n0.000000 5.252378 0.000000\n0.000000 0.053581 18.732962\nTi P H O\n4 8 8 32\ndirect\n0.747941 0.761860 0.668849 Ti\n0.752059 0.761860 0.168849 Ti\n0.252059 0.238140 0.331151 Ti\n0.247941 0.238140 0.831151 Ti\n0.835259 0.247656 0.561357 P\n0.664741 0.247656 0.061357 P\n0.164741 0.752344 0.438643 P\n0.335259 0.752344 0.938643 P\n0.252535 0.733326 0.714509 P\n0.247465 0.733326 0.214509 P\n0.747465 0.266674 0.285491 P\n0.752535 0.266674 0.785491 P\n0.844677 0.609926 0.444052 H\n0.655323 0.609926 0.944052 H\n0.155323 0.390074 0.555948 H\n0.344677 0.390074 0.055948 H\n0.821552 0.177060 0.444117 H\n0.678448 0.177060 0.944117 H\n0.178448 0.822940 0.555883 H\n0.321552 0.822940 0.055883 H\n0.446369 0.761577 0.666442 O\n0.053631 0.761577 0.166442 O\n0.553631 0.238423 0.333558 O\n0.946369 0.238423 0.833558 O\n0.245270 0.470300 0.251819 O\n0.254730 0.470300 0.751819 O\n0.754730 0.529700 0.748181 O\n0.745270 0.529700 0.248181 O\n0.440849 0.755580 0.166098 O\n0.059151 0.755580 0.666098 O\n0.559151 0.244420 0.833902 O\n0.940849 0.244420 0.333902 O\n0.254512 0.945054 0.771687 O\n0.245488 0.945054 0.271687 O\n0.745488 0.054946 0.228313 O\n0.754512 0.054946 0.728313 O\n0.247371 0.013202 0.418667 O\n0.252629 0.013202 0.918667 O\n0.752629 0.986798 0.581333 O\n0.747371 0.986798 0.081333 O\n0.244484 0.526652 0.899306 O\n0.255516 0.526652 0.399306 O\n0.755516 0.473348 0.100694 O\n0.744484 0.473348 0.600694 O\n0.418908 0.230264 0.069481 O\n0.081092 0.230264 0.569481 O\n0.581092 0.769736 0.930519 O\n0.918908 0.769736 0.430519 O\n0.283498 0.691689 0.020685 O\n0.216502 0.691689 0.520685 O\n0.716502 0.308311 0.979315 O\n0.783498 0.308311 0.479315 O\n",
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{
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"structure_string": "Na8 Tm4 P4 W4 O32\n1.0\n-3.430518 6.080167 9.121363\n3.430518 -6.080167 9.121363\n3.430518 6.080167 -9.121363\nNa Tm P W O\n8 4 4 4 32\ndirect\n0.284401 0.336411 0.926671 Na\n0.909740 0.357730 0.573329 Na\n0.590260 0.163589 0.447990 Na\n0.215599 0.142270 0.052010 Na\n0.715599 0.663589 0.073329 Na\n0.090260 0.642270 0.426671 Na\n0.409740 0.836411 0.552010 Na\n0.784401 0.857730 0.947990 Na\n0.322382 0.750000 0.072382 Tm\n0.177618 0.250000 0.427618 Tm\n0.677618 0.250000 0.927618 Tm\n0.822382 0.750000 0.572382 Tm\n0.930824 0.250000 0.180824 P\n0.569176 0.750000 0.319176 P\n0.069176 0.750000 0.819176 P\n0.430824 0.250000 0.680824 P\n0.926363 0.176363 0.750000 W\n0.573637 0.323637 0.250000 W\n0.073637 0.823637 0.250000 W\n0.426363 0.676363 0.750000 W\n0.939513 0.194899 0.269920 O\n0.424979 0.669594 0.230080 O\n0.075021 0.305101 0.244615 O\n0.560487 0.830406 0.255385 O\n0.060487 0.805101 0.730080 O\n0.575021 0.330406 0.769920 O\n0.924979 0.694899 0.755385 O\n0.439513 0.169594 0.744615 O\n0.842807 0.066200 0.924478 O\n0.641723 0.918329 0.575522 O\n0.858277 0.433800 0.276606 O\n0.657193 0.581671 0.223394 O\n0.157193 0.933800 0.075522 O\n0.358277 0.081671 0.424478 O\n0.141723 0.566200 0.723394 O\n0.342807 0.418329 0.776606 O\n0.843581 0.333714 0.939298 O\n0.894415 0.904282 0.560702 O\n0.605585 0.166286 0.009867 O\n0.656419 0.595718 0.490133 O\n0.156419 0.666286 0.060702 O\n0.105585 0.095718 0.439298 O\n0.394415 0.833714 0.990133 O\n0.343581 0.404282 0.509867 O\n0.861940 0.187055 0.585052 O\n0.102003 0.276889 0.914948 O\n0.397997 0.312945 0.174886 O\n0.638060 0.223111 0.325114 O\n0.138060 0.812945 0.414948 O\n0.897997 0.723111 0.085052 O\n0.602003 0.687055 0.825114 O\n0.361940 0.776889 0.674886 O\n",
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"density_atomic": 0.07035605645518359,
"volume": 739.0977070058455,
"volume_molar": 8.559520051889308,
"formula_full": "Nd4 Ta12 O36",
"formula_reduced": "NdTa3O9",
"formula_anonymous": "AB3C9",
"energy": -521.38319448,
"energy_per_atom": -10.026599893846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -496.65119448,
"band_gap": 2.3868,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006345,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.195000Z",
"spacegroup": 2
}
]
}