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{
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{
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"structure_string": "K4 H24 C8 S8 N4 O16\n1.0\n8.648657 0.000000 0.000000\n0.000000 7.782792 0.000000\n0.000000 3.642790 11.600943\nK H C S N O\n4 24 8 8 4 16\ndirect\n0.024475 0.570885 0.211449 K\n0.524475 0.429115 0.288551 K\n0.975525 0.429115 0.788551 K\n0.475525 0.570885 0.711449 K\n0.216692 0.998108 0.828207 H\n0.716692 0.001892 0.671793 H\n0.783308 0.001892 0.171793 H\n0.283308 0.998108 0.328207 H\n0.158067 0.937418 0.977904 H\n0.658067 0.062582 0.522096 H\n0.841933 0.062582 0.022096 H\n0.341933 0.937418 0.477904 H\n0.217028 0.765660 0.913070 H\n0.717028 0.234340 0.586930 H\n0.782972 0.234340 0.086930 H\n0.282972 0.765660 0.413070 H\n0.023046 0.737063 0.473276 H\n0.523046 0.262937 0.026724 H\n0.976954 0.262937 0.526724 H\n0.476954 0.737063 0.973276 H\n0.599300 0.856112 0.045168 H\n0.099300 0.143888 0.454832 H\n0.400700 0.143888 0.954832 H\n0.900700 0.856112 0.545168 H\n0.600685 0.915707 0.889653 H\n0.100685 0.084293 0.610347 H\n0.399315 0.084293 0.110347 H\n0.899315 0.915707 0.389653 H\n0.911891 0.806088 0.470379 C\n0.839575 0.103739 0.100694 C\n0.660425 0.103739 0.600694 C\n0.160425 0.896261 0.899306 C\n0.588109 0.806088 0.970379 C\n0.088109 0.193912 0.529621 C\n0.411891 0.193912 0.029621 C\n0.339575 0.896261 0.399306 C\n0.735097 0.642125 0.980253 S\n0.235097 0.357875 0.519747 S\n0.264903 0.357875 0.019747 S\n0.764903 0.642125 0.480253 S\n0.532282 0.877031 0.355726 S\n0.032282 0.122969 0.144274 S\n0.467718 0.122969 0.644274 S\n0.967718 0.877031 0.855726 S\n0.100246 0.262875 0.027823 N\n0.399754 0.262875 0.527823 N\n0.899754 0.737125 0.972177 N\n0.600246 0.737125 0.472177 N\n0.226819 0.482362 0.402330 O\n0.395389 0.944538 0.669462 O\n0.104611 0.944538 0.169462 O\n0.604611 0.055462 0.330538 O\n0.705811 0.560328 0.887899 O\n0.205811 0.439672 0.612101 O\n0.294189 0.439672 0.112101 O\n0.794189 0.560328 0.387899 O\n0.726819 0.517638 0.097670 O\n0.895389 0.055462 0.830538 O\n0.273181 0.482362 0.902330 O\n0.773181 0.517638 0.597670 O\n0.029870 0.195943 0.242351 O\n0.970130 0.804057 0.757649 O\n0.470130 0.195943 0.742351 O\n0.529870 0.804057 0.257649 O\n",
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{
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"structure_string": "Dy10 Ti5 O25\n1.0\n7.159015 0.000000 0.000000\n-3.547563 6.360117 0.000000\n-3.437500 -2.223233 12.019740\nDy Ti O\n10 5 25\ndirect\n0.990721 0.026078 0.979705 Dy\n0.465866 0.485427 0.992229 Dy\n0.499172 0.254770 0.236522 Dy\n0.486955 0.996738 0.990470 Dy\n0.994445 0.521966 0.527053 Dy\n0.518619 0.014028 0.521930 Dy\n0.494025 0.722449 0.750847 Dy\n0.473268 0.497157 0.481656 Dy\n0.593021 0.763728 0.249937 Dy\n0.005975 0.510203 0.013410 Dy\n0.026487 0.210493 0.241510 Ti\n0.990626 0.248083 0.738856 Ti\n0.017289 0.986835 0.498874 Ti\n0.010346 0.767938 0.758103 Ti\n0.507170 0.266394 0.755840 Ti\n0.353520 0.172272 0.053213 O\n0.900481 0.218410 0.084462 O\n0.368529 0.681038 0.567754 O\n0.324549 0.456511 0.285029 O\n0.374225 0.706971 0.080510 O\n0.655706 0.834192 0.431410 O\n0.698528 0.102894 0.228718 O\n0.925349 0.182921 0.586694 O\n0.905217 0.964028 0.781239 O\n0.912786 0.753684 0.592163 O\n0.674110 0.553693 0.177786 O\n0.314718 0.367502 0.781730 O\n0.077408 0.213110 0.403372 O\n0.328177 0.957940 0.792715 O\n0.090705 0.816860 0.431716 O\n0.098774 0.025203 0.199781 O\n0.323169 0.165836 0.590569 O\n0.675772 0.538806 0.723404 O\n0.641250 0.338012 0.917769 O\n0.667930 0.141809 0.709749 O\n0.619900 0.306879 0.434065 O\n0.066525 0.771708 0.917563 O\n0.083790 0.332810 0.915143 O\n0.076133 0.544933 0.716662 O\n0.622765 0.798689 0.932840 O\n",
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{
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"structure_string": "Mg6 W12 O24\n1.0\n3.247333 5.438361 0.000000\n-3.247333 5.438361 0.000000\n0.000000 0.328554 15.517468\nMg W O\n6 12 24\ndirect\n0.337240 0.337240 0.047127 Mg\n0.662759 0.662759 0.331117 Mg\n0.828466 0.828466 0.163180 Mg\n0.333860 0.333860 0.663502 Mg\n0.499050 0.499050 0.498260 Mg\n0.176165 0.176165 0.835598 Mg\n0.823243 0.336156 0.168847 W\n0.037453 0.037453 0.364043 W\n0.002446 0.002446 0.008177 W\n0.336156 0.823243 0.168847 W\n0.502165 0.992402 0.495769 W\n0.676384 0.676384 0.745129 W\n0.992402 0.502165 0.495769 W\n0.175275 0.671531 0.834370 W\n0.289741 0.289741 0.298513 W\n0.671531 0.175275 0.834370 W\n0.993720 0.993720 0.592394 W\n0.667642 0.667642 0.936350 W\n0.683766 0.154998 0.087309 O\n0.988069 0.988069 0.240232 O\n0.154998 0.683766 0.087309 O\n0.159167 0.159167 0.090945 O\n0.349742 0.807377 0.420072 O\n0.507854 0.507854 0.251147 O\n0.661857 0.661857 0.568278 O\n0.521880 0.975872 0.244768 O\n0.807377 0.349742 0.420072 O\n0.664916 0.664916 0.089747 O\n0.812840 0.812840 0.414158 O\n0.975872 0.521880 0.244768 O\n0.036847 0.490167 0.751498 O\n0.179022 0.179022 0.582101 O\n0.179919 0.633544 0.579828 O\n0.490167 0.036847 0.751498 O\n0.334023 0.334023 0.910142 O\n0.340444 0.340444 0.423131 O\n0.490589 0.490589 0.748384 O\n0.633544 0.179919 0.579828 O\n0.851255 0.851255 0.919043 O\n0.850284 0.311957 0.921593 O\n0.014622 0.014622 0.771313 O\n0.311957 0.850284 0.921593 O\n",
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{
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"structure_string": "Li24 Ge8 O28\n1.0\n5.371178 0.000000 0.000000\n0.000000 8.182421 0.000000\n0.000000 7.429600 14.378723\nLi Ge O\n24 8 28\ndirect\n0.281116 0.399537 0.805058 Li\n0.781116 0.600463 0.694942 Li\n0.718884 0.600463 0.194942 Li\n0.218884 0.399537 0.305058 Li\n0.129802 0.653652 0.884283 Li\n0.629802 0.346348 0.615717 Li\n0.870198 0.346348 0.115717 Li\n0.370198 0.653652 0.384283 Li\n0.168149 0.126826 0.243391 Li\n0.668149 0.873174 0.256609 Li\n0.853020 0.739194 0.984439 Li\n0.353020 0.260806 0.515561 Li\n0.146980 0.260806 0.015561 Li\n0.646980 0.739194 0.484439 Li\n0.305852 0.991353 0.957051 Li\n0.805852 0.008647 0.542949 Li\n0.694148 0.008647 0.042949 Li\n0.194148 0.991353 0.457051 Li\n0.486748 0.821457 0.879007 Li\n0.986748 0.178543 0.620993 Li\n0.513252 0.178543 0.120993 Li\n0.013252 0.821457 0.379007 Li\n0.831851 0.873174 0.756609 Li\n0.331851 0.126826 0.743391 Li\n0.649154 0.439361 0.913052 Ge\n0.149154 0.560639 0.586948 Ge\n0.350846 0.560639 0.086948 Ge\n0.850846 0.439361 0.413052 Ge\n0.827563 0.155919 0.830699 Ge\n0.327563 0.844081 0.669301 Ge\n0.172437 0.844081 0.169301 Ge\n0.672437 0.155919 0.330699 Ge\n0.227921 0.870510 0.767191 O\n0.730049 0.662022 0.380201 O\n0.269951 0.337978 0.619799 O\n0.769951 0.662022 0.880201 O\n0.176956 0.442430 0.410892 O\n0.676956 0.557570 0.089108 O\n0.727921 0.129490 0.732809 O\n0.323044 0.442430 0.910892 O\n0.788016 0.382036 0.315679 O\n0.288016 0.617964 0.184321 O\n0.211984 0.617964 0.684321 O\n0.711984 0.382036 0.815679 O\n0.772079 0.129490 0.232809 O\n0.272079 0.870510 0.267191 O\n0.221786 0.732051 0.982699 O\n0.721786 0.267949 0.517301 O\n0.778214 0.267949 0.017301 O\n0.278214 0.732051 0.482699 O\n0.676240 0.979895 0.928360 O\n0.176240 0.020105 0.571640 O\n0.323760 0.020105 0.071640 O\n0.823044 0.557570 0.589108 O\n0.152516 0.159729 0.840104 O\n0.652516 0.840271 0.659896 O\n0.847484 0.840271 0.159896 O\n0.347484 0.159729 0.340104 O\n0.230049 0.337978 0.119799 O\n0.823760 0.979895 0.428360 O\n",
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{
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"volume_molar": 9.618441782393887,
"formula_full": "K4 Ho4 S8 O40",
"formula_reduced": "KHo(SO5)2",
"formula_anonymous": "ABC2D10",
"energy": -359.62719103,
"energy_per_atom": -6.421914125535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.14719103,
"band_gap": 0.206,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9967861,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.743000Z",
"spacegroup": 14
}
]
}