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{
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"elements": [
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},
{
"id": "mp-1182664",
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"structure_string": "Mg4 Be6 P6 H26 O38\n1.0\n10.314879 -0.154187 0.000000\n-5.288304 8.781794 0.000000\n0.000000 0.000000 8.445779\nMg Be P H O\n4 6 6 26 38\ndirect\n0.669259 0.328202 0.583336 Mg\n0.330741 0.671798 0.083336 Mg\n0.670163 0.335965 0.940380 Mg\n0.329837 0.664035 0.440380 Mg\n0.190908 0.095516 0.103233 Be\n0.895741 0.804612 0.106281 Be\n0.910161 0.098549 0.113145 Be\n0.809092 0.904484 0.603233 Be\n0.104259 0.195388 0.606281 Be\n0.089839 0.901451 0.613145 Be\n0.325824 0.158172 0.783503 P\n0.830522 0.682532 0.783987 P\n0.860691 0.181723 0.788449 P\n0.674176 0.841828 0.283503 P\n0.169478 0.317468 0.283987 P\n0.139309 0.818277 0.288449 P\n0.000073 0.000214 0.908015 H\n0.999927 0.999786 0.408015 H\n0.348923 0.055642 0.277937 H\n0.717053 0.636252 0.311142 H\n0.998635 0.998686 0.307757 H\n0.651077 0.944358 0.777937 H\n0.282947 0.363748 0.811142 H\n0.001365 0.001314 0.807757 H\n0.593383 0.138643 0.189230 H\n0.465383 0.387196 0.106077 H\n0.901306 0.550060 0.115311 H\n0.406617 0.861357 0.689230 H\n0.534617 0.612804 0.606077 H\n0.098694 0.449940 0.615311 H\n0.257328 0.407538 0.006517 H\n0.141282 0.585877 0.836812 H\n0.577605 0.899966 0.015830 H\n0.742672 0.592462 0.506517 H\n0.858718 0.414123 0.336812 H\n0.422395 0.100034 0.515830 H\n0.611006 0.541485 0.038233 H\n0.961221 0.457627 0.032727 H\n0.512620 0.036135 0.035156 H\n0.388994 0.458515 0.538233 H\n0.038779 0.542373 0.532727 H\n0.487380 0.963865 0.535156 H\n0.251877 0.260554 0.741598 O\n0.004072 0.776843 0.750873 O\n0.758094 0.997712 0.738722 O\n0.748123 0.739446 0.241598 O\n0.995928 0.223157 0.250873 O\n0.241906 0.002288 0.238722 O\n0.274961 0.095353 0.948782 O\n0.800233 0.714295 0.953981 O\n0.913902 0.187626 0.956407 O\n0.725039 0.904647 0.448782 O\n0.199767 0.285705 0.453981 O\n0.086098 0.812374 0.456407 O\n0.262129 0.032539 0.656317 O\n0.747971 0.732946 0.664330 O\n0.992308 0.249649 0.669077 O\n0.737871 0.967461 0.156317 O\n0.252029 0.267054 0.164330 O\n0.007692 0.750351 0.169077 O\n0.498600 0.257367 0.767261 O\n0.763194 0.509914 0.762685 O\n0.757913 0.245792 0.769889 O\n0.501400 0.742633 0.267261 O\n0.236806 0.490086 0.262685 O\n0.242087 0.754208 0.269889 O\n0.859458 0.439861 0.449631 O\n0.519245 0.131722 0.460329 O\n0.689451 0.515927 0.421708 O\n0.140542 0.560139 0.949631 O\n0.480755 0.868278 0.960329 O\n0.310549 0.484073 0.921708 O\n0.866010 0.443483 0.082055 O\n0.556866 0.142323 0.083513 O\n0.569860 0.433517 0.065982 O\n0.133990 0.556516 0.582055 O\n0.443134 0.857677 0.583513 O\n0.430140 0.566483 0.565982 O\n0.000018 0.995744 0.091807 O\n0.999982 0.004256 0.591807 O\n",
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{
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"structure_string": "Ba4 Li1 Rh4 O12\n1.0\n5.905716 -0.066742 -0.123346\n-3.010673 5.083872 0.122317\n-0.194748 0.109997 9.984847\nBa Li Rh O\n4 1 4 12\ndirect\n0.668913 0.331778 0.736155 Ba\n0.282736 0.717402 0.286192 Ba\n0.972899 0.028053 0.517373 Ba\n0.028137 0.970865 0.981611 Ba\n0.467790 0.530132 0.117524 Li\n0.357249 0.642013 0.889715 Rh\n0.643085 0.357322 0.384507 Rh\n0.703050 0.295800 0.112783 Rh\n0.317336 0.683080 0.615612 Rh\n0.180974 0.365584 0.741399 O\n0.809832 0.191182 0.290420 O\n0.373957 0.195334 0.224066 O\n0.634553 0.817584 0.741984 O\n0.192724 0.808496 0.771834 O\n0.803749 0.625257 0.223820 O\n0.439979 0.041499 0.512992 O\n0.556198 0.437863 0.958965 O\n0.555929 0.915663 0.039542 O\n0.458525 0.538293 0.476828 O\n0.959355 0.563278 0.512582 O\n0.082616 0.443521 0.039097 O\n",
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{
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{
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{
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"structure_string": "Mg12 Zr2 Fe2\n1.0\n4.869875 0.000000 0.000000\n0.000000 6.141597 0.000000\n0.000000 0.000000 11.148528\nMg Zr Fe\n12 2 2\ndirect\n0.000000 0.258256 0.075074 Mg\n0.000000 0.741744 0.075074 Mg\n0.000000 0.000000 0.332919 Mg\n0.500000 0.744471 0.421141 Mg\n0.500000 0.255529 0.421141 Mg\n0.500000 0.000000 0.172512 Mg\n0.000000 0.758256 0.575074 Mg\n0.000000 0.241744 0.575074 Mg\n0.000000 0.500000 0.832919 Mg\n0.500000 0.244471 0.921141 Mg\n0.500000 0.755529 0.921141 Mg\n0.500000 0.500000 0.672512 Mg\n0.000000 0.500000 0.310835 Zr\n0.000000 0.000000 0.810835 Zr\n0.500000 0.500000 0.191304 Fe\n0.500000 0.000000 0.691304 Fe\n",
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"structure_string": "La24 Al12 I21\n1.0\n4.330909 0.000000 0.000000\n2.166034 18.008834 0.000000\n2.152514 5.447980 24.865957\nLa Al I\n24 12 21\ndirect\n0.200992 0.899326 0.297718 La\n0.799008 0.100674 0.702282 La\n0.960749 0.302859 0.978277 La\n0.490608 0.738277 0.236982 La\n0.229197 0.128639 0.918728 La\n0.564910 0.588859 0.641019 La\n0.370937 0.780097 0.601972 La\n0.879507 0.742831 0.473941 La\n0.629063 0.219903 0.398028 La\n0.039251 0.697141 0.021723 La\n0.234941 0.514042 0.065365 La\n0.853655 0.427946 0.576864 La\n0.492362 0.953368 0.876704 La\n0.146345 0.572054 0.423136 La\n0.435090 0.411141 0.358981 La\n0.120493 0.257169 0.526059 La\n0.765059 0.485958 0.934635 La\n0.020420 0.095856 0.245448 La\n0.979580 0.904144 0.754552 La\n0.249675 0.438682 0.812355 La\n0.750325 0.561318 0.187645 La\n0.509392 0.261723 0.763018 La\n0.507638 0.046632 0.123296 La\n0.770803 0.871361 0.081272 La\n0.949735 0.256659 0.860655 Al\n0.449484 0.672479 0.117574 Al\n0.822400 0.366860 0.454173 Al\n0.786734 0.133603 0.821973 Al\n0.813024 0.941525 0.199475 Al\n0.213266 0.866397 0.178027 Al\n0.050265 0.743341 0.139345 Al\n0.576646 0.557624 0.523352 Al\n0.423354 0.442376 0.476648 Al\n0.550516 0.327521 0.882426 Al\n0.186976 0.058475 0.800525 Al\n0.177600 0.633140 0.545827 Al\n0.176232 0.546802 0.294698 I\n0.772566 0.832116 0.958446 I\n0.962271 0.578730 0.810428 I\n0.823768 0.453198 0.705302 I\n0.930485 0.109633 0.468866 I\n0.283859 0.799524 0.828596 I\n0.531013 0.376515 0.056996 I\n0.416266 0.057595 0.342651 I\n0.753954 0.735445 0.700651 I\n0.398770 0.132879 0.599372 I\n0.583734 0.942405 0.657349 I\n0.601230 0.867121 0.400628 I\n0.716141 0.200476 0.171404 I\n0.069515 0.890367 0.531134 I\n0.888259 0.705668 0.347885 I\n0.111741 0.294332 0.652115 I\n0.227434 0.167884 0.041554 I\n0.468987 0.623485 0.943004 I\n0.246046 0.264555 0.299349 I\n0.037729 0.421270 0.189572 I\n0.500000 0.000000 0.000000 I\n",
"nsites": 57,
"nelements": 3,
"elements": [
"La",
"Al",
"I"
],
"chemical_system": "Al-I-La",
"density": 5.413377978841496,
"density_atomic": 0.02939036799877334,
"volume": 1939.4108982364223,
"volume_molar": 20.490184948522405,
"formula_full": "La24 Al12 I21",
"formula_reduced": "La8Al4I7",
"formula_anonymous": "A4B7C8",
"energy": -217.07191887,
"energy_per_atom": -3.8082792784210526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.11291887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.4393075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:47.249000Z",
"spacegroup": 2
}
]
}