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{
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{
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{
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"structure_string": "Mg1 Sc8 Ga15 Cu29\n1.0\n8.316558 0.000000 0.000000\n0.000000 8.471834 0.000000\n0.000000 4.156684 11.019396\nMg Sc Ga Cu\n1 8 15 29\ndirect\n0.000000 0.173167 0.485156 Mg\n0.725438 0.809909 0.373926 Sc\n0.712681 0.189148 0.634805 Sc\n0.287319 0.189148 0.634805 Sc\n0.274562 0.809909 0.373926 Sc\n0.500000 0.696546 0.999883 Sc\n0.500000 0.301434 0.000913 Sc\n0.000000 0.608725 0.775168 Sc\n0.000000 0.396745 0.214218 Sc\n0.500000 0.637081 0.262451 Ga\n0.500000 0.364968 0.740917 Ga\n0.500000 0.898749 0.739196 Ga\n0.500000 0.097481 0.260511 Ga\n0.660350 0.592984 0.816153 Ga\n0.659741 0.409572 0.181378 Ga\n0.340259 0.409572 0.181378 Ga\n0.339650 0.592984 0.816153 Ga\n0.500000 0.064194 0.874170 Ga\n0.500000 0.934673 0.124501 Ga\n0.500000 0.500897 0.500849 Ga\n0.500000 0.001276 0.499945 Ga\n0.500000 0.703939 0.596934 Ga\n0.500000 0.299838 0.403709 Ga\n0.000000 0.508941 0.500977 Ga\n0.775532 0.702316 0.154419 Cu\n0.778744 0.300785 0.845023 Cu\n0.222999 0.854502 0.845706 Cu\n0.220333 0.143001 0.156180 Cu\n0.221256 0.300785 0.845023 Cu\n0.224468 0.702316 0.154419 Cu\n0.779667 0.143001 0.156180 Cu\n0.777001 0.854502 0.845706 Cu\n0.761055 0.538519 0.622249 Cu\n0.764636 0.460928 0.378812 Cu\n0.251992 0.149362 0.372724 Cu\n0.240461 0.859288 0.618277 Cu\n0.235364 0.460928 0.378812 Cu\n0.238945 0.538519 0.622249 Cu\n0.759539 0.859288 0.618277 Cu\n0.748008 0.149362 0.372724 Cu\n0.000000 0.943403 0.124567 Cu\n0.000000 0.058199 0.877427 Cu\n0.748372 0.001144 0.999537 Cu\n0.251628 0.001144 0.999537 Cu\n0.000000 0.684626 0.297482 Cu\n0.000000 0.307379 0.696814 Cu\n0.000000 0.971352 0.698273 Cu\n0.000000 0.022135 0.312919 Cu\n0.000000 0.747347 0.001787 Cu\n0.000000 0.254223 0.998764 Cu\n0.830341 0.501698 0.997896 Cu\n0.169659 0.501698 0.997896 Cu\n0.000000 0.796372 0.518296 Cu\n",
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{
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"structure_string": "Na8 Sb4 C8 S2 O32\n1.0\n0.000000 7.224798 7.645847\n7.117492 0.000000 7.645847\n7.117492 7.224798 0.000000\nNa Sb C S O\n8 4 8 2 32\ndirect\n0.952288 0.547712 0.952288 Na\n0.953373 0.546627 0.546627 Na\n0.703373 0.296627 0.296627 Na\n0.702288 0.297712 0.702288 Na\n0.547712 0.952288 0.547712 Na\n0.546627 0.953373 0.953373 Na\n0.296627 0.703373 0.703373 Na\n0.297712 0.702288 0.297712 Na\n0.125000 0.625000 0.125000 Sb\n0.625000 0.125000 0.125000 Sb\n0.125000 0.125000 0.125000 Sb\n0.125000 0.125000 0.625000 Sb\n0.895910 0.282744 0.913220 C\n0.967256 0.354090 0.341874 C\n0.913220 0.908126 0.895910 C\n0.908126 0.913220 0.282744 C\n0.341874 0.336780 0.967256 C\n0.336780 0.341874 0.354090 C\n0.282744 0.895910 0.908126 C\n0.354090 0.967256 0.336780 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.008001 0.289723 0.927715 O\n0.555295 0.553965 0.322724 O\n0.772061 0.271597 0.033225 O\n0.978403 0.477939 0.326883 O\n0.033225 0.923117 0.772061 O\n0.961371 0.340794 0.222957 O\n0.322724 0.568015 0.555295 O\n0.553965 0.555295 0.568015 O\n0.474878 0.222957 0.340794 O\n0.923117 0.033225 0.271597 O\n0.960277 0.241999 0.475439 O\n0.568015 0.322724 0.553965 O\n0.927715 0.774561 0.008001 O\n0.774561 0.927715 0.289723 O\n0.909206 0.288629 0.775122 O\n0.222957 0.474878 0.961371 O\n0.027043 0.775122 0.288629 O\n0.340794 0.961371 0.474878 O\n0.475439 0.322285 0.960277 O\n0.322285 0.475439 0.241999 O\n0.681985 0.927276 0.696035 O\n0.289723 0.008001 0.774561 O\n0.326883 0.216775 0.978403 O\n0.775122 0.027043 0.909206 O\n0.696035 0.694705 0.681985 O\n0.927276 0.681985 0.694705 O\n0.288629 0.909206 0.027043 O\n0.216775 0.326883 0.477939 O\n0.271597 0.772061 0.923117 O\n0.477939 0.978403 0.216775 O\n0.694705 0.696035 0.927276 O\n0.241999 0.960277 0.322285 O\n",
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"id": "mp-1252733",
"created_at": "2022-09-04T14:44:19.164677Z",
"structure_string": "Na6 Ca2 Al6 Si6 S2 O32\n1.0\n7.416862 0.006610 -2.606220\n-3.700831 6.436628 -2.600180\n0.034055 0.073540 15.733721\nNa Ca Al Si S O\n6 2 6 6 2 32\ndirect\n0.019080 0.012255 0.834952 Na\n0.006130 0.010588 0.247184 Na\n0.420040 0.413819 0.201222 Na\n0.994881 0.622656 0.502045 Na\n0.612974 0.001940 0.000238 Na\n0.004753 0.618659 0.998087 Na\n0.346972 0.348032 0.691398 Ca\n0.624593 0.991455 0.500584 Ca\n0.239473 0.493096 0.870971 Al\n0.495756 0.238516 0.871839 Al\n0.493653 0.741658 0.632434 Al\n0.260675 0.756734 0.251160 Al\n0.744578 0.496614 0.632307 Al\n0.759071 0.260510 0.251097 Al\n0.235951 0.751426 0.750217 Si\n0.266306 0.510502 0.381727 Si\n0.750293 0.232974 0.748772 Si\n0.515996 0.264663 0.382441 Si\n0.505948 0.756119 0.119683 Si\n0.757611 0.507879 0.120208 Si\n0.991978 0.994044 0.481019 S\n0.990723 0.998182 0.018069 S\n0.982244 0.392138 0.846439 O\n0.997454 0.707669 0.710861 O\n0.272573 0.586803 0.786096 O\n0.814871 0.816379 0.468532 O\n0.992662 0.187503 0.545367 O\n0.283805 0.718763 0.653940 O\n0.292897 0.291234 0.833051 O\n0.022500 0.406590 0.348311 O\n0.000454 0.691046 0.189439 O\n0.415897 0.019437 0.353330 O\n0.409082 0.694680 0.502966 O\n0.392697 0.983302 0.849343 O\n0.192487 0.009855 0.544709 O\n0.326956 0.627789 0.318665 O\n0.810013 0.804278 0.989910 O\n0.102595 0.134922 0.133493 O\n0.915212 0.106308 0.965514 O\n0.331938 0.705987 0.155843 O\n0.585732 0.266853 0.784674 O\n0.329964 0.326224 0.363692 O\n0.565421 0.564542 0.654113 O\n0.713156 0.278129 0.650361 O\n0.392953 0.692565 0.998848 O\n0.133093 0.946264 0.985105 O\n0.694796 0.397814 0.503250 O\n0.708273 0.994817 0.702977 O\n0.963984 0.972071 0.381168 O\n0.614981 0.310251 0.311433 O\n0.613209 0.613428 0.138807 O\n0.706742 0.333709 0.155995 O\n0.686896 0.998352 0.186409 O\n0.697026 0.397976 0.999703 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Al",
"Si",
"S",
"O"
],
"chemical_system": "Al-Ca-Na-O-S-Si",
"density": 2.4760595210987346,
"density_atomic": 0.07159862965544131,
"volume": 754.2043787690865,
"volume_molar": 8.41097209399221,
"formula_full": "Na6 Ca2 Al6 Si6 S2 O32",
"formula_reduced": "Na3CaAl3Si3SO16",
"formula_anonymous": "ABC3D3E3F16",
"energy": -397.44977577,
"energy_per_atom": -7.360181032777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.46577577,
"band_gap": 4.1166,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031403,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.824000Z",
"spacegroup": 1
}
]
}