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{
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{
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{
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{
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"structure_string": "Sm8 Mg4 S16\n1.0\n7.498769 -0.116516 0.677750\n-0.190363 8.712741 1.311240\n0.247720 0.319282 11.821956\nSm Mg S\n8 4 16\ndirect\n0.136499 0.706779 0.657857 Sm\n0.863501 0.293221 0.342143 Sm\n0.248490 0.870830 0.997296 Sm\n0.751510 0.129170 0.002704 Sm\n0.368420 0.552544 0.334200 Sm\n0.631580 0.447456 0.665800 Sm\n0.361200 0.027275 0.346946 Sm\n0.638800 0.972725 0.653054 Sm\n0.139230 0.207057 0.687371 Mg\n0.860770 0.792943 0.312629 Mg\n0.246015 0.392074 0.992717 Mg\n0.753985 0.607926 0.007283 Mg\n0.100978 0.641440 0.886415 S\n0.899022 0.358560 0.113585 S\n0.113887 0.164322 0.894828 S\n0.886113 0.835678 0.105172 S\n0.151314 0.770188 0.393881 S\n0.848686 0.229812 0.606119 S\n0.201450 0.280627 0.376182 S\n0.798550 0.719373 0.623818 S\n0.296767 0.993688 0.608000 S\n0.703233 0.006312 0.392000 S\n0.301159 0.456476 0.603728 S\n0.698841 0.543524 0.396272 S\n0.399946 0.080033 0.119499 S\n0.600054 0.919967 0.880501 S\n0.403012 0.590719 0.105326 S\n0.596988 0.409281 0.894674 S\n",
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{
"id": "mp-1045577",
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"structure_string": "Zn2 Sn2 P8 O24\n1.0\n4.372475 6.214767 0.000000\n-4.372475 6.214767 0.000000\n0.000000 5.534051 9.496827\nZn Sn P O\n2 2 8 24\ndirect\n0.992827 0.007173 0.250000 Zn\n0.007173 0.992827 0.750000 Zn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.703548 0.684333 0.316967 P\n0.315667 0.296452 0.183033 P\n0.296452 0.315667 0.683033 P\n0.684333 0.703548 0.816967 P\n0.755263 0.271583 0.513542 P\n0.728417 0.244737 0.986458 P\n0.244737 0.728417 0.486458 P\n0.271583 0.755263 0.013542 P\n0.467116 0.710717 0.376194 O\n0.289283 0.532884 0.123806 O\n0.532884 0.289283 0.623806 O\n0.710717 0.467116 0.876194 O\n0.776949 0.498491 0.437776 O\n0.501509 0.223051 0.062224 O\n0.223051 0.501509 0.562224 O\n0.498491 0.776949 0.937776 O\n0.773611 0.646790 0.180394 O\n0.353210 0.226389 0.319606 O\n0.226389 0.353210 0.819606 O\n0.646790 0.773611 0.680394 O\n0.756409 0.858045 0.320285 O\n0.141955 0.243591 0.179715 O\n0.243591 0.141955 0.679715 O\n0.858045 0.756409 0.820285 O\n0.762365 0.185576 0.408837 O\n0.814424 0.237635 0.091163 O\n0.237635 0.814424 0.591163 O\n0.185576 0.762365 0.908837 O\n0.896683 0.174715 0.594689 O\n0.825285 0.103317 0.905311 O\n0.103317 0.825285 0.405311 O\n0.174715 0.896683 0.094689 O\n",
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{
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"structure_string": "Na6 Bi2 O8\n1.0\n6.803177 0.000000 0.000000\n0.000000 5.758444 0.000000\n0.000000 2.037390 5.600768\nNa Bi O\n6 2 8\ndirect\n0.617573 0.250000 0.000000 Na\n0.605233 0.750000 0.500000 Na\n0.871218 0.250000 0.500000 Na\n0.128782 0.750000 0.500000 Na\n0.382427 0.750000 0.000000 Na\n0.394767 0.250000 0.500000 Na\n0.135932 0.250000 0.000000 Bi\n0.864068 0.750000 0.000000 Bi\n0.345674 0.032314 0.236875 O\n0.345674 0.467686 0.763125 O\n0.654326 0.967686 0.763125 O\n0.654326 0.532314 0.236875 O\n0.101407 0.499859 0.208667 O\n0.101407 0.000141 0.791333 O\n0.898593 0.999859 0.208667 O\n0.898593 0.500141 0.791333 O\n",
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{
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"chemical_system": "Cl-K-Y",
"density": 2.236739468166251,
"density_atomic": 0.03215411085180511,
"volume": 1244.0088977846647,
"volume_molar": 18.728991722879258,
"formula_full": "K12 Y4 Cl24",
"formula_reduced": "K3YCl6",
"formula_anonymous": "AB3C6",
"energy": -183.10044172,
"energy_per_atom": -4.5775110429999994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.36444172,
"band_gap": 5.0477,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0036064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.873000Z",
"spacegroup": 14
}
]
}