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{
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{
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{
"id": "mp-1211044",
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"structure_string": "Mg2 P4 H24 O24\n1.0\n7.817277 -0.019495 0.706865\n2.031110 6.903554 3.061785\n-0.018885 -0.023828 9.310426\nMg P H O\n2 4 24 24\ndirect\n0.136638 0.234647 0.791342 Mg\n0.863362 0.765353 0.208658 Mg\n0.086060 0.093140 0.182725 P\n0.913940 0.906860 0.817275 P\n0.230705 0.426765 0.411508 P\n0.769295 0.573235 0.588492 P\n0.354809 0.501269 0.093714 H\n0.645191 0.498731 0.906286 H\n0.664444 0.170215 0.080382 H\n0.335556 0.829785 0.919618 H\n0.311175 0.992770 0.341374 H\n0.688825 0.007230 0.658626 H\n0.606723 0.583373 0.270647 H\n0.393277 0.416627 0.729353 H\n0.172161 0.632754 0.004334 H\n0.827839 0.367246 0.995666 H\n0.005072 0.321019 0.286746 H\n0.994928 0.678981 0.713254 H\n0.170849 0.731702 0.362697 H\n0.829151 0.268298 0.637303 H\n0.299284 0.039335 0.558507 H\n0.700716 0.960665 0.441493 H\n0.538439 0.032265 0.132439 H\n0.461561 0.967735 0.867561 H\n0.502327 0.255799 0.373838 H\n0.497673 0.744201 0.626162 H\n0.688769 0.558538 0.116357 H\n0.311231 0.441462 0.883643 H\n0.779739 0.134359 0.411236 H\n0.220261 0.865641 0.588764 H\n0.050609 0.219824 0.011795 O\n0.949391 0.780176 0.988205 O\n0.398499 0.367695 0.312328 O\n0.601501 0.632305 0.687672 O\n0.662863 0.033399 0.118359 O\n0.337137 0.966601 0.881641 O\n0.290486 0.053148 0.224499 O\n0.709514 0.946852 0.775501 O\n0.064994 0.489691 0.307392 O\n0.935006 0.510309 0.692608 O\n0.698599 0.417307 0.011527 O\n0.301401 0.582693 0.988473 O\n0.241836 0.259385 0.567922 O\n0.758164 0.740615 0.432078 O\n0.676386 0.637323 0.181428 O\n0.323614 0.362677 0.818572 O\n0.040804 0.901193 0.238072 O\n0.959196 0.098807 0.761928 O\n0.972472 0.202718 0.288452 O\n0.027528 0.797282 0.711548 O\n0.251449 0.606045 0.440093 O\n0.748551 0.393955 0.559907 O\n0.678053 0.084099 0.460242 O\n0.321947 0.915901 0.539758 O\n",
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{
"id": "mp-1228480",
"created_at": "2022-09-04T14:41:34.002414Z",
"structure_string": "Ba8 Si43 Ni3\n1.0\n7.341672 -7.340178 0.000000\n7.341672 7.340178 0.000000\n0.002989 0.000000 10.381635\nBa Si Ni\n8 43 3\ndirect\n0.253982 0.253982 0.253982 Ba\n0.746018 0.746018 0.746018 Ba\n0.500000 0.740830 0.259170 Ba\n0.740830 0.259170 0.500000 Ba\n0.259170 0.500000 0.740830 Ba\n0.000000 0.740370 0.259630 Ba\n0.740370 0.259630 0.000000 Ba\n0.259630 0.000000 0.740370 Ba\n0.434227 0.434227 0.434227 Si\n0.065614 0.065614 0.065614 Si\n0.063948 0.433280 0.065675 Si\n0.433596 0.064327 0.434081 Si\n0.433280 0.065675 0.063948 Si\n0.064327 0.434081 0.433596 Si\n0.065675 0.063948 0.433280 Si\n0.434081 0.433596 0.064327 Si\n0.565919 0.935673 0.566404 Si\n0.934325 0.566720 0.936052 Si\n0.934386 0.934386 0.934386 Si\n0.565773 0.565773 0.565773 Si\n0.935673 0.566404 0.565919 Si\n0.566720 0.936052 0.934325 Si\n0.566404 0.565919 0.935673 Si\n0.936052 0.934325 0.566720 Si\n0.249797 0.567710 0.381231 Si\n0.567710 0.381231 0.249797 Si\n0.381231 0.249797 0.567710 Si\n0.250054 0.943277 0.136630 Si\n0.943277 0.136630 0.250054 Si\n0.136630 0.250054 0.943277 Si\n0.249808 0.555782 0.133889 Si\n0.930793 0.378385 0.250020 Si\n0.250020 0.930793 0.378385 Si\n0.555782 0.133889 0.249808 Si\n0.378385 0.250020 0.930793 Si\n0.133889 0.249808 0.555782 Si\n0.621615 0.069207 0.749980 Si\n0.750192 0.866111 0.444218 Si\n0.432290 0.750203 0.618769 Si\n0.866111 0.444218 0.750192 Si\n0.749980 0.621615 0.069207 Si\n0.056723 0.749946 0.863370 Si\n0.863370 0.056723 0.749946 Si\n0.749946 0.863370 0.056723 Si\n0.618769 0.432290 0.750203 Si\n0.750203 0.618769 0.432290 Si\n0.069207 0.749980 0.621615 Si\n0.444218 0.750192 0.866111 Si\n0.000000 0.250091 0.749909 Si\n0.250091 0.749909 0.000000 Si\n0.749909 0.000000 0.250091 Si\n0.500000 0.250260 0.749740 Ni\n0.250260 0.749740 0.500000 Ni\n0.749740 0.500000 0.250260 Ni\n",
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{
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"structure_string": "Ca2 H32 O20\n1.0\n6.207682 0.000000 0.000000\n-0.089870 6.349601 0.000000\n-0.317155 -0.445328 10.822785\nCa H O\n2 32 20\ndirect\n0.020909 0.023395 0.225241 Ca\n0.006652 0.988868 0.740815 Ca\n0.715712 0.645458 0.352433 H\n0.803146 0.864706 0.404091 H\n0.135121 0.319307 0.464122 H\n0.040127 0.482228 0.369206 H\n0.350527 0.793783 0.337902 H\n0.298049 0.900049 0.518079 H\n0.514663 0.035693 0.362974 H\n0.651330 0.257506 0.343290 H\n0.127836 0.692618 0.966560 H\n0.267801 0.629370 0.850108 H\n0.967974 0.440968 0.861832 H\n0.879779 0.302430 0.969735 H\n0.629529 0.743795 0.835985 H\n0.558514 0.979834 0.860098 H\n0.315367 0.128166 0.965431 H\n0.360328 0.263051 0.845809 H\n0.035541 0.417463 0.632244 H\n0.285810 0.363361 0.634566 H\n0.726520 0.580992 0.634330 H\n0.889363 0.660086 0.536589 H\n0.563506 0.019541 0.624887 H\n0.707420 0.124454 0.527360 H\n0.369823 0.737897 0.626005 H\n0.760604 0.357143 0.131236 H\n0.267439 0.618644 0.138605 H\n0.024900 0.533657 0.119392 H\n0.472232 0.025949 0.123831 H\n0.402656 0.269753 0.135083 H\n0.629539 0.718715 0.135079 H\n0.705636 0.860333 0.023940 H\n0.359375 0.440459 0.332156 H\n0.653884 0.414630 0.813076 H\n0.851850 0.721939 0.380358 O\n0.131278 0.357492 0.373886 O\n0.316297 0.936536 0.367430 O\n0.679811 0.111070 0.365376 O\n0.126373 0.683732 0.872678 O\n0.871945 0.316817 0.871914 O\n0.686754 0.885679 0.864566 O\n0.320766 0.120967 0.871358 O\n0.135845 0.295416 0.619165 O\n0.883917 0.630783 0.625490 O\n0.709054 0.082836 0.614992 O\n0.307359 0.881279 0.611305 O\n0.905349 0.312621 0.108798 O\n0.118335 0.672231 0.118888 O\n0.345085 0.120298 0.113006 O\n0.689349 0.861669 0.115444 O\n0.507591 0.494426 0.306563 O\n0.516761 0.500508 0.795566 O\n0.490564 0.512176 0.659342 O\n0.494686 0.496888 0.169969 O\n",
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{
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"structure_string": "Na8 Fe4 C8 S2 O32\n1.0\n9.784020 0.000000 0.000000\n-4.799198 8.612711 0.000000\n-0.060686 -5.613674 8.112041\nNa Fe C S O\n8 4 8 2 32\ndirect\n0.584851 0.335284 0.914370 Na\n0.822789 0.659031 0.087972 Na\n0.425813 0.087532 0.657503 Na\n0.591196 0.919475 0.350679 Na\n0.152606 0.324963 0.908510 Na\n0.154179 0.918760 0.909405 Na\n0.422296 0.659041 0.086365 Na\n0.163235 0.912104 0.337391 Na\n0.996899 0.003449 0.497306 Fe\n0.997542 0.495530 0.502203 Fe\n0.502915 0.501362 0.500929 Fe\n0.996655 0.494082 0.000153 Fe\n0.215063 0.284423 0.642043 C\n0.859715 0.291690 0.285383 C\n0.217251 0.287011 0.289182 C\n0.211963 0.643488 0.282991 C\n0.786734 0.713160 0.713387 C\n0.788401 0.360762 0.713735 C\n0.788093 0.717603 0.359510 C\n0.141875 0.711750 0.714244 C\n0.372838 0.123747 0.125145 S\n0.624916 0.873518 0.873461 S\n0.429377 0.058774 0.307552 O\n0.187005 0.060861 0.063783 O\n0.435979 0.060111 0.064906 O\n0.428973 0.306844 0.056753 O\n0.100104 0.312467 0.643512 O\n0.856911 0.146351 0.397673 O\n0.188665 0.138409 0.646534 O\n0.866567 0.408662 0.314085 O\n0.850598 0.319094 0.138218 O\n0.358946 0.395690 0.644462 O\n0.106764 0.142319 0.318272 O\n0.181247 0.643143 0.395383 O\n0.640786 0.352310 0.691293 O\n0.810884 0.599649 0.860285 O\n0.356547 0.318214 0.402930 O\n0.099097 0.647044 0.138321 O\n0.648085 0.684656 0.597945 O\n0.903388 0.363286 0.854799 O\n0.358085 0.647769 0.308540 O\n0.188979 0.399902 0.142626 O\n0.902966 0.853381 0.687205 O\n0.816082 0.363958 0.598828 O\n0.643942 0.605207 0.354710 O\n0.148002 0.687327 0.859777 O\n0.133735 0.593421 0.686739 O\n0.815294 0.857659 0.364459 O\n0.903701 0.691003 0.355035 O\n0.147553 0.857926 0.600355 O\n0.553340 0.932141 0.930979 O\n0.564443 0.687288 0.940825 O\n0.807985 0.928328 0.939980 O\n0.564597 0.935497 0.691369 O\n",
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"density_atomic": 0.08897713150532421,
"volume": 606.8975149729202,
"volume_molar": 6.768189374187283,
"formula_full": "Li6 Ti16 O32",
"formula_reduced": "Li3Ti8O16",
"formula_anonymous": "A3B8C16",
"energy": -473.51383397,
"energy_per_atom": -8.768774703148148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -451.5298339700001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.043884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.611000Z",
"spacegroup": 59
}
]
}