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{
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{
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"structure_string": "Al24 Ni12 O48\n1.0\n2.883937 4.984608 0.000000\n-2.883937 4.984608 0.000000\n0.000000 0.113894 27.970262\nAl Ni O\n24 12 48\ndirect\n0.325777 0.325777 0.959086 Al\n0.665749 0.665749 0.980990 Al\n0.326546 0.836244 0.896123 Al\n0.661260 0.661260 0.792541 Al\n0.674661 0.674661 0.666352 Al\n0.836244 0.326546 0.896123 Al\n0.666754 0.170816 0.728068 Al\n0.000583 0.000583 0.814205 Al\n0.995789 0.995789 0.623275 Al\n0.170816 0.666754 0.728068 Al\n0.000618 0.500576 0.561958 Al\n0.328342 0.328342 0.456640 Al\n0.338490 0.338490 0.334641 Al\n0.500576 0.000618 0.561958 Al\n0.333421 0.833425 0.395639 Al\n0.661477 0.661477 0.290248 Al\n0.005496 0.005496 0.500957 Al\n0.833425 0.333421 0.395639 Al\n0.666188 0.166634 0.229169 Al\n0.993249 0.993249 0.123507 Al\n0.166634 0.666188 0.229169 Al\n0.994795 0.499488 0.062963 Al\n0.670960 0.670960 0.168851 Al\n0.499488 0.994795 0.062963 Al\n0.000025 0.000025 0.002003 Ni\n0.335642 0.335642 0.832205 Ni\n0.835027 0.835027 0.895968 Ni\n0.169675 0.169675 0.728350 Ni\n0.500277 0.500277 0.562119 Ni\n0.334844 0.334844 0.645608 Ni\n0.833300 0.833300 0.395792 Ni\n0.666658 0.666658 0.478985 Ni\n0.166423 0.166423 0.229300 Ni\n0.999810 0.999810 0.312509 Ni\n0.499195 0.499195 0.062994 Ni\n0.332203 0.332203 0.145592 Ni\n0.496344 0.978550 0.937862 O\n0.658028 0.658028 0.857445 O\n0.978550 0.496344 0.937862 O\n0.505583 0.505583 0.936774 O\n0.150455 0.150455 0.856418 O\n0.833195 0.313238 0.771067 O\n0.702668 0.166330 0.854382 O\n0.993293 0.993293 0.689548 O\n0.313238 0.833195 0.771067 O\n0.010389 0.010389 0.932253 O\n0.166330 0.702668 0.854382 O\n0.842292 0.842292 0.770533 O\n0.504212 0.504212 0.689588 O\n0.154654 0.658466 0.601389 O\n0.007182 0.516933 0.689481 O\n0.347857 0.347857 0.761972 O\n0.325442 0.325442 0.522594 O\n0.658466 0.154654 0.601389 O\n0.516933 0.007182 0.689481 O\n0.169647 0.169647 0.601051 O\n0.831862 0.831862 0.523711 O\n0.487568 0.990993 0.434878 O\n0.341883 0.846340 0.523396 O\n0.675769 0.675769 0.601147 O\n0.658518 0.658518 0.356133 O\n0.990993 0.487568 0.434878 O\n0.502252 0.502252 0.434433 O\n0.846340 0.341883 0.523396 O\n0.164597 0.164597 0.357454 O\n0.820668 0.324235 0.268370 O\n0.675251 0.179120 0.357010 O\n0.008177 0.008177 0.435506 O\n0.991543 0.991543 0.189461 O\n0.324235 0.820668 0.268370 O\n0.835367 0.835367 0.267896 O\n0.179120 0.675251 0.357010 O\n0.496615 0.496615 0.191130 O\n0.151309 0.657469 0.101227 O\n0.009282 0.511567 0.190559 O\n0.323677 0.323677 0.023679 O\n0.657469 0.151309 0.101227 O\n0.341125 0.341125 0.269255 O\n0.165876 0.165876 0.100310 O\n0.511567 0.009282 0.190559 O\n0.811578 0.811578 0.023894 O\n0.371287 0.828772 0.021820 O\n0.672124 0.672124 0.104371 O\n0.828772 0.371287 0.021820 O\n",
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{
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"structure_string": "Na8 Th1 U1 Mo8 O32\n1.0\n-5.730158 5.730158 6.122904\n5.730158 -5.730158 6.122904\n5.730158 5.730158 -6.122904\nNa Th U Mo O\n8 1 1 8 32\ndirect\n0.595138 0.485000 0.649986 Na\n0.835014 0.945152 0.350014 Na\n0.234230 0.084257 0.388157 Na\n0.696100 0.846072 0.611843 Na\n0.153928 0.765770 0.850028 Na\n0.915743 0.303900 0.149972 Na\n0.515000 0.164986 0.110137 Na\n0.054848 0.404862 0.889863 Na\n0.250000 0.750000 0.500000 Th\n0.500000 0.500000 0.000000 U\n0.926681 0.665930 0.087794 Mo\n0.578135 0.838886 0.912206 Mo\n0.419416 0.826766 0.237228 Mo\n0.589537 0.182188 0.762772 Mo\n0.817812 0.580584 0.407350 Mo\n0.173234 0.410463 0.592650 Mo\n0.334070 0.421865 0.260751 Mo\n0.161114 0.073319 0.739249 Mo\n0.711136 0.541722 0.944203 O\n0.597519 0.766933 0.055797 O\n0.292792 0.845618 0.325737 O\n0.519880 0.967055 0.674263 O\n0.032945 0.707208 0.552825 O\n0.154382 0.480120 0.447175 O\n0.458278 0.402481 0.169414 O\n0.233067 0.288864 0.830586 O\n0.015276 0.651357 0.965076 O\n0.686281 0.050199 0.034924 O\n0.404440 0.933936 0.133325 O\n0.800611 0.271115 0.866675 O\n0.728885 0.595560 0.529496 O\n0.066064 0.199389 0.470504 O\n0.348643 0.313719 0.363918 O\n0.949801 0.984724 0.636082 O\n0.006026 0.598476 0.231731 O\n0.366745 0.774295 0.768269 O\n0.354423 0.615337 0.090381 O\n0.524956 0.264042 0.909619 O\n0.735958 0.645577 0.260914 O\n0.384663 0.475044 0.739086 O\n0.401524 0.633255 0.407550 O\n0.225705 0.993974 0.592450 O\n0.969058 0.866892 0.201944 O\n0.664947 0.767114 0.798056 O\n0.618794 0.917220 0.398694 O\n0.518527 0.220101 0.601306 O\n0.779899 0.381206 0.298426 O\n0.082780 0.481473 0.701574 O\n0.133108 0.335053 0.102166 O\n0.232886 0.030942 0.897834 O\n",
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{
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"structure_string": "Mg12 Cu8 Si12 O48\n1.0\n-5.858311 5.858311 5.858311\n5.858311 -5.858311 5.858311\n5.858311 5.858311 -5.858311\nMg Cu Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Mg\n0.750000 0.125000 0.375000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.250000 0.875000 0.625000 Mg\n0.125000 0.250000 0.375000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.586531 0.896034 0.374778 O\n0.374778 0.586531 0.896034 O\n0.288248 0.309504 0.913469 O\n0.478744 0.603966 0.190496 O\n0.309504 0.896034 0.021256 O\n0.125222 0.021256 0.211752 O\n0.374778 0.288248 0.478744 O\n0.896034 0.374778 0.586531 O\n0.190496 0.211752 0.586531 O\n0.478744 0.374778 0.288248 O\n0.896034 0.021256 0.309504 O\n0.603966 0.913469 0.125222 O\n0.913469 0.125222 0.603966 O\n0.288248 0.478744 0.374778 O\n0.586531 0.190496 0.211752 O\n0.211752 0.586531 0.190496 O\n0.021256 0.309504 0.896034 O\n0.913469 0.288248 0.309504 O\n0.021256 0.211752 0.125222 O\n0.809504 0.788248 0.413469 O\n0.190496 0.478744 0.603966 O\n0.603966 0.190496 0.478744 O\n0.211752 0.125222 0.021256 O\n0.125222 0.603966 0.913469 O\n0.413469 0.103966 0.625222 O\n0.625222 0.413469 0.103966 O\n0.711752 0.690496 0.086531 O\n0.521256 0.396034 0.809504 O\n0.690496 0.103966 0.978744 O\n0.874778 0.978744 0.788248 O\n0.625222 0.711752 0.521256 O\n0.103966 0.625222 0.413469 O\n0.874778 0.396034 0.086531 O\n0.788248 0.874778 0.978744 O\n0.396034 0.809504 0.521256 O\n0.690496 0.086531 0.711752 O\n0.809504 0.521256 0.396034 O\n0.978744 0.788248 0.874778 O\n0.086531 0.711752 0.690496 O\n0.978744 0.690496 0.103966 O\n0.788248 0.413469 0.809504 O\n0.413469 0.809504 0.788248 O\n0.711752 0.521256 0.625222 O\n0.086531 0.874778 0.396034 O\n0.396034 0.086531 0.874778 O\n0.103966 0.978744 0.690496 O\n0.521256 0.625222 0.711752 O\n0.309504 0.913469 0.288248 O\n",
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"structure_string": "Hf4 W8 O32\n1.0\n9.300013 0.000000 0.000000\n0.000000 9.300013 0.000000\n0.000000 0.000000 9.300013\nHf W O\n4 8 32\ndirect\n0.748547 0.248547 0.251453 Hf\n0.248547 0.251453 0.748547 Hf\n0.251453 0.748547 0.248547 Hf\n0.751453 0.751453 0.751453 Hf\n0.148262 0.648262 0.851738 W\n0.648262 0.851738 0.148262 W\n0.851738 0.148262 0.648262 W\n0.351738 0.351738 0.351738 W\n0.407282 0.907282 0.592718 W\n0.907282 0.592718 0.407282 W\n0.592718 0.407282 0.907282 W\n0.092718 0.092718 0.092718 W\n0.258714 0.758714 0.741286 O\n0.758714 0.741286 0.258714 O\n0.741286 0.258714 0.758714 O\n0.241286 0.241286 0.241286 O\n0.516040 0.016040 0.483960 O\n0.016040 0.483960 0.516040 O\n0.483960 0.516040 0.016040 O\n0.983960 0.983960 0.983960 O\n0.960250 0.694192 0.818817 O\n0.181183 0.460250 0.805808 O\n0.194192 0.681183 0.039750 O\n0.460250 0.805808 0.181183 O\n0.681183 0.039750 0.194192 O\n0.694192 0.818817 0.960250 O\n0.039750 0.194192 0.681183 O\n0.818817 0.960250 0.694192 O\n0.805808 0.181183 0.460250 O\n0.539750 0.305808 0.318817 O\n0.318817 0.539750 0.305808 O\n0.305808 0.318817 0.539750 O\n0.547367 0.803066 0.688566 O\n0.311434 0.047367 0.696934 O\n0.303066 0.811434 0.452633 O\n0.047367 0.696934 0.311434 O\n0.811434 0.452633 0.303066 O\n0.803066 0.688566 0.547367 O\n0.452633 0.303066 0.811434 O\n0.688566 0.547367 0.803066 O\n0.696934 0.311434 0.047367 O\n0.952633 0.196934 0.188566 O\n0.188566 0.952633 0.196934 O\n0.196934 0.188566 0.952633 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Hf",
"W",
"O"
],
"chemical_system": "Hf-O-W",
"density": 5.567045266575041,
"density_atomic": 0.05470184940814442,
"volume": 804.3603731147151,
"volume_molar": 11.00902588332485,
"formula_full": "Hf4 W8 O32",
"formula_reduced": "Hf(WO4)2",
"formula_anonymous": "AB2C8",
"energy": -417.04942498,
"energy_per_atom": -9.478396022272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.5614249800001,
"band_gap": 3.9498,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013225,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.493000Z",
"spacegroup": 198
}
]
}