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"structure_string": "Na12 Al4 H40 C24 O68\n1.0\n6.283330 8.690610 0.000000\n-6.283330 8.690610 0.000000\n0.000000 2.575955 15.148310\nNa Al H C O\n12 4 40 24 68\ndirect\n0.492675 0.507325 0.750000 Na\n0.507325 0.492675 0.250000 Na\n0.769090 0.230910 0.750000 Na\n0.230910 0.769090 0.250000 Na\n0.160367 0.928129 0.999232 Na\n0.071871 0.839633 0.500768 Na\n0.839633 0.071871 0.000768 Na\n0.928129 0.160367 0.499232 Na\n0.492515 0.741905 0.987294 Na\n0.258095 0.507485 0.512706 Na\n0.507485 0.258095 0.012706 Na\n0.741905 0.492515 0.487294 Na\n0.321875 0.062737 0.769232 Al\n0.937263 0.678125 0.730768 Al\n0.678125 0.937263 0.230768 Al\n0.062737 0.321875 0.269232 Al\n0.728152 0.357792 0.944157 H\n0.642208 0.271848 0.555843 H\n0.271848 0.642208 0.055843 H\n0.357792 0.728152 0.444157 H\n0.721037 0.350364 0.049207 H\n0.649636 0.278963 0.450793 H\n0.278963 0.649636 0.950793 H\n0.350364 0.721037 0.549207 H\n0.992562 0.188669 0.093597 H\n0.811331 0.007438 0.406403 H\n0.007438 0.811331 0.906403 H\n0.188669 0.992562 0.593597 H\n0.024089 0.228506 0.994774 H\n0.771494 0.975911 0.505226 H\n0.975911 0.771494 0.005226 H\n0.228506 0.024089 0.494774 H\n0.344799 0.983796 0.083794 H\n0.016204 0.655201 0.416206 H\n0.655201 0.016204 0.916206 H\n0.983796 0.344799 0.583794 H\n0.381649 0.042597 0.988248 H\n0.957403 0.618351 0.511752 H\n0.618351 0.957403 0.011752 H\n0.042597 0.381649 0.488248 H\n0.212948 0.325322 0.999158 H\n0.674678 0.787052 0.500842 H\n0.787052 0.674678 0.000842 H\n0.325322 0.212948 0.499158 H\n0.253028 0.264069 0.093800 H\n0.735931 0.746972 0.406200 H\n0.746972 0.735931 0.906200 H\n0.264069 0.253028 0.593800 H\n0.002723 0.436811 0.894922 H\n0.563189 0.997277 0.605078 H\n0.997277 0.563189 0.105078 H\n0.436811 0.002723 0.394922 H\n0.128966 0.315919 0.878987 H\n0.684081 0.871034 0.621013 H\n0.871034 0.684081 0.121013 H\n0.315919 0.128966 0.378987 H\n0.444975 0.230436 0.812167 C\n0.769564 0.555025 0.687833 C\n0.555025 0.769564 0.187833 C\n0.230436 0.444975 0.312167 C\n0.500472 0.199612 0.716138 C\n0.800388 0.499528 0.783862 C\n0.499528 0.800388 0.283862 C\n0.199612 0.500472 0.216138 C\n0.385638 0.822334 0.704809 C\n0.177666 0.614362 0.795191 C\n0.614362 0.177666 0.295191 C\n0.822334 0.385638 0.204809 C\n0.453079 0.801295 0.791051 C\n0.198705 0.546921 0.708949 C\n0.546921 0.198705 0.208949 C\n0.801295 0.453079 0.291051 C\n0.073014 0.209044 0.731492 C\n0.790956 0.926986 0.768508 C\n0.926986 0.790956 0.268508 C\n0.209044 0.073014 0.231492 C\n0.054968 0.117827 0.816362 C\n0.882173 0.945032 0.683638 C\n0.945032 0.882173 0.183638 C\n0.117827 0.054968 0.316362 C\n0.354223 0.174938 0.843932 O\n0.825062 0.645777 0.656068 O\n0.645777 0.825062 0.156068 O\n0.174938 0.354223 0.343932 O\n0.458966 0.110886 0.689825 O\n0.889114 0.541034 0.810175 O\n0.541034 0.889114 0.310175 O\n0.110886 0.458966 0.189825 O\n0.489210 0.299149 0.850838 O\n0.700851 0.510790 0.649162 O\n0.510790 0.700851 0.149162 O\n0.299149 0.489210 0.350838 O\n0.578071 0.255802 0.673313 O\n0.744198 0.421929 0.826687 O\n0.421929 0.744198 0.326687 O\n0.255802 0.578071 0.173313 O\n0.312497 0.943431 0.688472 O\n0.056569 0.687503 0.811528 O\n0.687503 0.056569 0.311528 O\n0.943431 0.312497 0.188472 O\n0.431144 0.909932 0.827300 O\n0.090068 0.568856 0.672700 O\n0.568856 0.090068 0.172700 O\n0.909932 0.431144 0.327300 O\n0.402248 0.728997 0.660296 O\n0.271003 0.597752 0.839704 O\n0.597752 0.271003 0.339704 O\n0.728997 0.402248 0.160296 O\n0.517691 0.690246 0.821210 O\n0.309754 0.482309 0.678790 O\n0.482309 0.309754 0.178790 O\n0.690246 0.517691 0.321210 O\n0.195415 0.201528 0.707406 O\n0.798472 0.804585 0.792594 O\n0.804585 0.798472 0.292594 O\n0.201528 0.195415 0.207406 O\n0.166843 0.046558 0.845016 O\n0.953442 0.833157 0.654984 O\n0.833157 0.953442 0.154984 O\n0.046558 0.166843 0.345016 O\n0.976042 0.280237 0.694300 O\n0.719763 0.023958 0.805700 O\n0.023958 0.719763 0.305700 O\n0.280237 0.976043 0.194300 O\n0.942993 0.119322 0.850256 O\n0.880678 0.057007 0.649744 O\n0.057007 0.880678 0.149744 O\n0.119322 0.942993 0.350256 O\n0.704103 0.309296 0.000074 O\n0.690704 0.295897 0.499926 O\n0.295897 0.690704 0.999926 O\n0.309296 0.704103 0.500074 O\n0.019230 0.151099 0.036629 O\n0.848901 0.980770 0.463371 O\n0.980770 0.848901 0.963371 O\n0.151099 0.019230 0.536629 O\n0.370713 0.961890 0.021882 O\n0.038110 0.629287 0.478118 O\n0.629287 0.038110 0.978118 O\n0.961890 0.370713 0.521882 O\n0.288899 0.282999 0.032967 O\n0.717001 0.711101 0.467033 O\n0.711101 0.717001 0.967033 O\n0.282999 0.288899 0.532967 O\n0.071493 0.366022 0.925143 O\n0.633978 0.928507 0.574857 O\n0.928507 0.633978 0.074857 O\n0.366022 0.071493 0.425143 O\n",
"nsites": 148,
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"elements": [
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],
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"density": 1.8070434323635205,
"density_atomic": 0.0894596933710959,
"volume": 1654.3763389179944,
"volume_molar": 6.731680529038938,
"formula_full": "Na12 Al4 H40 C24 O68",
"formula_reduced": "Na3AlH10C6O17",
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"energy": -971.1018396,
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"band_gap": 3.2651000000000003,
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"updated_at": "2021-11-28T01:34:28.081000Z",
"spacegroup": 15
},
{
"id": "mp-643248",
"created_at": "2022-09-04T14:41:02.198345Z",
"structure_string": "Na4 Al2 H8 Cl2 O8\n1.0\n7.594124 0.000000 0.000000\n0.000000 7.594124 0.000000\n0.000000 0.000000 5.101946\nNa Al H Cl O\n4 2 8 2 8\ndirect\n0.250000 0.250000 0.500000 Na\n0.750000 0.750000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.750000 0.250000 0.500000 Na\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.210079 0.500000 0.108993 H\n0.789921 0.500000 0.108993 H\n0.710079 0.000000 0.891007 H\n0.289921 0.000000 0.891007 H\n0.500000 0.789921 0.891007 H\n0.500000 0.210079 0.891007 H\n0.000000 0.289921 0.108993 H\n0.000000 0.710079 0.108993 H\n0.000000 0.500000 0.779121 Cl\n0.500000 0.000000 0.220879 Cl\n0.316099 0.500000 0.217887 O\n0.683901 0.500000 0.217887 O\n0.816099 0.000000 0.782113 O\n0.183901 0.000000 0.782113 O\n0.500000 0.683901 0.782113 O\n0.500000 0.316099 0.782113 O\n0.000000 0.183901 0.217887 O\n0.000000 0.816099 0.217887 O\n",
"nsites": 24,
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"formula_full": "Na4 Al2 H8 Cl2 O8",
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}
]
}