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{
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},
{
"id": "mp-850743",
"created_at": "2022-09-04T14:48:02.189033Z",
"structure_string": "Li8 Mn1 Fe7 B8 O24\n1.0\n-5.228893 0.000000 0.000000\n-0.034308 -9.055096 0.000000\n2.498892 4.331899 10.369865\nLi Mn Fe B O\n8 1 7 8 24\ndirect\n0.029904 0.041937 0.416575 Li\n0.293054 0.283060 0.915689 Li\n0.483658 0.506659 0.666800 Li\n0.269239 0.242957 0.166067 Li\n0.528140 0.540557 0.416483 Li\n0.794933 0.785242 0.916595 Li\n0.987608 0.008143 0.668742 Li\n0.768463 0.746005 0.166249 Li\n0.241003 0.566459 0.131882 Mn\n0.030585 0.357271 0.384931 Fe\n0.278640 0.932742 0.882288 Fe\n0.470776 0.150857 0.629961 Fe\n0.529427 0.855797 0.383480 Fe\n0.765708 0.432688 0.878721 Fe\n0.747355 0.070175 0.134384 Fe\n0.971342 0.655848 0.631933 Fe\n0.022169 0.686102 0.377831 B\n0.266344 0.603957 0.875041 B\n0.236455 0.895650 0.127541 B\n0.474445 0.814821 0.626386 B\n0.522324 0.185250 0.376898 B\n0.768629 0.103691 0.875577 B\n0.732054 0.391499 0.124994 B\n0.973480 0.316405 0.626449 B\n0.023817 0.104702 0.862145 O\n0.101683 0.714744 0.845560 O\n0.166913 0.493387 0.914660 O\n0.083642 0.172873 0.614351 O\n0.101595 0.428070 0.596200 O\n0.238185 0.843689 0.664220 O\n0.268720 0.660714 0.349054 O\n0.523963 0.606820 0.862902 O\n0.602484 0.213388 0.845432 O\n0.402305 0.081810 0.417344 O\n0.396161 0.315076 0.363528 O\n0.668516 0.993867 0.916215 O\n0.341352 0.013554 0.096387 O\n0.584293 0.671291 0.613775 O\n0.602824 0.927755 0.597460 O\n0.402967 0.795155 0.168410 O\n0.464203 0.370443 0.111255 O\n0.737249 0.345574 0.664715 O\n0.767710 0.159091 0.346816 O\n0.901312 0.580962 0.416107 O\n0.896875 0.816428 0.364825 O\n0.833918 0.511853 0.095211 O\n0.900833 0.291326 0.165899 O\n0.965946 0.876859 0.113630 O\n",
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"formula_full": "Li8 Mn1 Fe7 B8 O24",
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{
"id": "mp-850744",
"created_at": "2022-09-04T14:46:06.966217Z",
"structure_string": "Fe9 Si6 O24\n1.0\n5.164327 0.000000 0.000000\n-0.099276 8.941374 0.000000\n-2.579468 -3.885415 12.838802\nFe Si O\n9 6 24\ndirect\n0.032954 0.013273 0.000733 Fe\n0.771711 0.727716 0.511559 Fe\n0.779972 0.270342 0.820256 Fe\n0.716566 0.537015 0.671737 Fe\n0.102429 0.748468 0.148814 Fe\n0.379463 0.475776 0.957421 Fe\n0.307118 0.745386 0.811478 Fe\n0.104855 0.172873 0.467303 Fe\n0.028570 0.443267 0.313605 Fe\n0.957518 0.381158 0.062864 Si\n0.551627 0.841097 0.047731 Si\n0.814248 0.892796 0.751563 Si\n0.583102 0.357370 0.420197 Si\n0.195868 0.804703 0.397240 Si\n0.221671 0.368065 0.717089 Si\n0.997235 0.657017 0.405875 O\n0.874835 0.305936 0.385868 O\n0.026233 0.958342 0.419649 O\n0.869197 0.414750 0.174534 O\n0.948799 0.830084 0.649052 O\n0.685365 0.980590 0.015087 O\n0.746893 0.788261 0.138211 O\n0.660995 0.520095 0.519514 O\n0.450559 0.220878 0.454684 O\n0.709296 0.359736 0.960339 O\n0.599426 0.750423 0.741169 O\n0.384758 0.404033 0.326899 O\n0.551906 0.385102 0.740545 O\n0.687777 0.061010 0.770483 O\n0.466683 0.822889 0.482649 O\n0.258623 0.749848 0.280292 O\n0.263887 0.897426 0.085896 O\n0.120341 0.226037 0.029022 O\n0.137942 0.537233 0.062666 O\n0.459594 0.688810 0.945231 O\n0.084008 0.244746 0.607888 O\n0.140688 0.323826 0.819245 O\n0.111942 0.539469 0.720683 O\n0.046911 0.904899 0.858101 O\n",
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"formula_full": "Fe9 Si6 O24",
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},
{
"id": "mp-850746",
"created_at": "2022-09-04T14:44:00.161860Z",
"structure_string": "Fe8 O6 F10\n1.0\n4.780521 0.000000 0.000000\n-0.082246 7.838755 0.000000\n-0.084951 -1.996199 7.600627\nFe O F\n8 6 10\ndirect\n0.460723 0.633919 0.883915 Fe\n0.494904 0.866158 0.615152 Fe\n0.561675 0.377506 0.129593 Fe\n0.529892 0.146375 0.396666 Fe\n0.987916 0.735587 0.217244 Fe\n0.012996 0.504924 0.504918 Fe\n0.955605 0.237119 0.756716 Fe\n0.009212 0.005656 0.005684 Fe\n0.804228 0.221117 0.971259 O\n0.685209 0.598308 0.088643 O\n0.703422 0.351681 0.355365 O\n0.687836 0.086579 0.597027 O\n0.319227 0.657823 0.653622 O\n0.193386 0.779719 0.029524 O\n0.797262 0.465515 0.734208 F\n0.786738 0.972087 0.234208 F\n0.804354 0.734932 0.459039 F\n0.698964 0.846633 0.842596 F\n0.292559 0.901422 0.397528 F\n0.314433 0.161603 0.166382 F\n0.294715 0.394354 0.896112 F\n0.205532 0.027048 0.765003 F\n0.202984 0.531808 0.262130 F\n0.196228 0.262125 0.537463 F\n",
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{
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"created_at": "2022-09-04T14:48:29.508314Z",
"structure_string": "Li4 Fe8 P8 H4 O32\n1.0\n5.013077 0.000000 0.000000\n0.000000 8.489186 0.000000\n0.000000 1.117512 15.050274\nLi Fe P H O\n4 8 8 4 32\ndirect\n0.016748 0.000000 0.750000 Li\n0.983252 0.000000 0.250000 Li\n0.849988 0.500000 0.750000 Li\n0.150012 0.500000 0.250000 Li\n0.237622 0.915946 0.500000 Fe\n0.762378 0.915946 0.000000 Fe\n0.756288 0.578551 0.001846 Fe\n0.243712 0.578551 0.501846 Fe\n0.756288 0.421449 0.498154 Fe\n0.243712 0.421449 0.998154 Fe\n0.237622 0.084054 0.000000 Fe\n0.762378 0.084054 0.500000 Fe\n0.261865 0.768587 0.889228 P\n0.738135 0.768587 0.389228 P\n0.732009 0.736021 0.619840 P\n0.267991 0.736021 0.119840 P\n0.732009 0.263979 0.880160 P\n0.267991 0.263979 0.380160 P\n0.261865 0.231413 0.610772 P\n0.738135 0.231413 0.110772 P\n0.441056 0.762447 0.754439 H\n0.558944 0.762447 0.254439 H\n0.441056 0.237553 0.745561 H\n0.558944 0.237553 0.245561 H\n0.407344 0.913197 0.921690 O\n0.592656 0.913197 0.421690 O\n0.891253 0.890519 0.592720 O\n0.966562 0.762268 0.920277 O\n0.255855 0.793218 0.784051 O\n0.108747 0.890519 0.092720 O\n0.033438 0.762268 0.420277 O\n0.698253 0.714780 0.722003 O\n0.744145 0.793218 0.284051 O\n0.449032 0.741078 0.577767 O\n0.411204 0.612629 0.916554 O\n0.301747 0.714780 0.222003 O\n0.550968 0.741078 0.077767 O\n0.893584 0.587772 0.590553 O\n0.588796 0.612629 0.416554 O\n0.893584 0.412228 0.909447 O\n0.106416 0.587772 0.090553 O\n0.411204 0.387371 0.583446 O\n0.106416 0.412228 0.409447 O\n0.449032 0.258922 0.922233 O\n0.698253 0.285220 0.777997 O\n0.588796 0.387371 0.083446 O\n0.550968 0.258922 0.422233 O\n0.255855 0.206782 0.715949 O\n0.301747 0.285220 0.277997 O\n0.966562 0.237732 0.579723 O\n0.891253 0.109481 0.907280 O\n0.744145 0.206782 0.215949 O\n0.033438 0.237732 0.079723 O\n0.108747 0.109481 0.407280 O\n0.407344 0.086803 0.578310 O\n0.592656 0.086803 0.078310 O\n",
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{
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"structure_string": "Li2 V4 P8 H4 O32\n1.0\n7.374505 0.000000 0.000000\n-1.214248 9.200010 0.000000\n-1.223288 -4.347277 8.115463\nLi V P H O\n2 4 8 4 32\ndirect\n0.148869 0.865839 0.736929 Li\n0.347882 0.262832 0.632191 Li\n0.997159 0.499538 0.000046 V\n0.509330 0.502150 0.492383 V\n0.508550 0.002768 0.007580 V\n0.986852 0.997402 0.494093 V\n0.765371 0.889971 0.739593 P\n0.236669 0.608476 0.764999 P\n0.266982 0.736633 0.388469 P\n0.261431 0.235071 0.889273 P\n0.731856 0.263048 0.611744 P\n0.726603 0.755566 0.110343 P\n0.777772 0.387271 0.239951 P\n0.234918 0.113307 0.263609 P\n0.487431 0.974097 0.483462 H\n0.492917 0.486448 0.993580 H\n0.011274 0.510955 0.518866 H\n0.012219 0.015312 0.025384 H\n0.341671 0.790820 0.848106 O\n0.177160 0.563600 0.896362 O\n0.944428 0.905005 0.850960 O\n0.867258 0.664361 0.005866 O\n0.143318 0.830541 0.505361 O\n0.060242 0.601357 0.649610 O\n0.813264 0.934553 0.606165 O\n0.649435 0.704419 0.645684 O\n0.447047 0.848895 0.400430 O\n0.437517 0.350360 0.899773 O\n0.363194 0.002609 0.171163 O\n0.360234 0.492861 0.668424 O\n0.325644 0.602617 0.431738 O\n0.309856 0.097948 0.927144 O\n0.154051 0.151924 0.705553 O\n0.152146 0.648603 0.208659 O\n0.847955 0.353595 0.794323 O\n0.845450 0.848151 0.292148 O\n0.681922 0.887963 0.064212 O\n0.679029 0.400045 0.568160 O\n0.640182 0.496969 0.331909 O\n0.630454 0.994197 0.829733 O\n0.552294 0.152107 0.594684 O\n0.555020 0.637318 0.092255 O\n0.351381 0.296365 0.351170 O\n0.187122 0.078940 0.403359 O\n0.950223 0.409058 0.358511 O\n0.862995 0.174150 0.502614 O\n0.132071 0.332122 0.999092 O\n0.052317 0.097519 0.151660 O\n0.823269 0.433097 0.104592 O\n0.657766 0.208507 0.150818 O\n",
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{
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"structure_string": "Ho2 Ta14 O38\n1.0\n3.131805 -5.424445 0.000000\n3.131805 5.424445 0.000000\n0.000000 0.000000 20.093004\nHo Ta O\n2 14 38\ndirect\n0.666667 0.333333 0.000000 Ho\n0.666667 0.333333 0.500000 Ho\n0.693712 0.027080 0.155377 Ta\n0.693712 0.027080 0.344623 Ta\n0.972920 0.306288 0.655377 Ta\n0.972920 0.306288 0.844623 Ta\n0.693712 0.666631 0.844623 Ta\n0.693712 0.666631 0.655377 Ta\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.972920 0.666631 0.155377 Ta\n0.972920 0.666631 0.344623 Ta\n0.333369 0.306288 0.155377 Ta\n0.333369 0.306288 0.344623 Ta\n0.333369 0.027080 0.844623 Ta\n0.333369 0.027080 0.655377 Ta\n0.333042 0.419199 0.653225 O\n0.333042 0.419199 0.846775 O\n0.375964 0.293121 0.250000 O\n0.580801 0.666958 0.346775 O\n0.580801 0.666958 0.153225 O\n0.375964 0.082843 0.750000 O\n0.333042 0.913843 0.153225 O\n0.333042 0.913843 0.346775 O\n0.706879 0.624036 0.750000 O\n0.666667 0.333333 0.130718 O\n0.666667 0.333333 0.869282 O\n0.666667 0.333333 0.630718 O\n0.666667 0.333333 0.369282 O\n0.917157 0.624036 0.250000 O\n0.580801 0.913843 0.653225 O\n0.580801 0.913843 0.846775 O\n0.706879 0.082843 0.250000 O\n0.760928 0.050769 0.055430 O\n0.760928 0.050769 0.444570 O\n0.086157 0.666958 0.846775 O\n0.086157 0.666958 0.653225 O\n0.917157 0.293121 0.750000 O\n0.949231 0.239072 0.944570 O\n0.949231 0.239072 0.555430 O\n0.086157 0.419199 0.153225 O\n0.086157 0.419199 0.346775 O\n0.760928 0.710159 0.555430 O\n0.760928 0.710159 0.944570 O\n0.000000 0.000000 0.333659 O\n0.000000 0.000000 0.833659 O\n0.000000 0.000000 0.666341 O\n0.000000 0.000000 0.166341 O\n0.949231 0.710159 0.055430 O\n0.949231 0.710159 0.444570 O\n0.289841 0.239072 0.055430 O\n0.289841 0.239072 0.444570 O\n0.289841 0.050769 0.555430 O\n0.289841 0.050769 0.944570 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ho",
"Ta",
"O"
],
"chemical_system": "Ho-O-Ta",
"density": 8.442913782797863,
"density_atomic": 0.07909861336832187,
"volume": 682.6921193744517,
"volume_molar": 7.6134593307697624,
"formula_full": "Ho2 Ta14 O38",
"formula_reduced": "HoTa7O19",
"formula_anonymous": "AB7C19",
"energy": -547.7912383299999,
"energy_per_atom": -10.144282191296295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.68523833,
"band_gap": 3.1653,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.45e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.004000Z",
"spacegroup": 188
}
]
}