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{
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{
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{
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{
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{
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"structure_string": "Na16 Ti16 F56\n1.0\n3.760648 6.487096 0.000000\n-3.760648 6.487096 0.000000\n0.000000 4.387780 24.588243\nNa Ti F\n16 16 56\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.209556 0.790444 0.750000 Na\n0.790444 0.209556 0.250000 Na\n0.718077 0.786029 0.754590 Na\n0.281923 0.213971 0.245410 Na\n0.213971 0.281923 0.745410 Na\n0.786029 0.718077 0.254590 Na\n0.116238 0.133434 0.620684 Na\n0.883762 0.866566 0.379316 Na\n0.866566 0.883762 0.879316 Na\n0.133434 0.116238 0.120684 Na\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.749608 0.250392 0.750000 Ti\n0.250392 0.749608 0.250000 Ti\n0.111497 0.634924 0.625642 Ti\n0.888503 0.365076 0.374358 Ti\n0.365076 0.888503 0.874358 Ti\n0.634924 0.111497 0.125642 Ti\n0.613949 0.619139 0.629108 Ti\n0.386051 0.380861 0.370892 Ti\n0.380861 0.386051 0.870892 Ti\n0.619139 0.613949 0.129108 Ti\n0.613577 0.140860 0.625653 Ti\n0.386423 0.859140 0.374347 Ti\n0.859140 0.386423 0.874347 Ti\n0.140860 0.613577 0.125653 Ti\n0.577722 0.733850 0.549362 F\n0.422278 0.266150 0.450638 F\n0.266150 0.422278 0.950638 F\n0.733850 0.577722 0.049362 F\n0.631868 0.548346 0.712203 F\n0.368132 0.451654 0.287797 F\n0.451654 0.368132 0.787797 F\n0.548346 0.631868 0.212203 F\n0.300584 0.741509 0.642875 F\n0.699416 0.258491 0.357125 F\n0.258491 0.699416 0.857125 F\n0.741509 0.300584 0.142875 F\n0.922338 0.524507 0.612923 F\n0.077662 0.475493 0.387077 F\n0.475493 0.077662 0.887077 F\n0.524507 0.922338 0.112923 F\n0.576590 0.152007 0.545903 F\n0.423410 0.847993 0.454097 F\n0.847993 0.423410 0.954097 F\n0.152007 0.576590 0.045903 F\n0.637645 0.120855 0.706405 F\n0.362355 0.879145 0.293595 F\n0.879145 0.362355 0.793595 F\n0.120855 0.637645 0.206405 F\n0.923181 0.946395 0.609495 F\n0.076819 0.053605 0.390505 F\n0.053605 0.076819 0.890505 F\n0.946395 0.923181 0.109495 F\n0.302048 0.321693 0.641470 F\n0.697952 0.678307 0.358530 F\n0.678307 0.697952 0.858530 F\n0.321693 0.302048 0.141470 F\n0.560041 0.898106 0.645773 F\n0.439959 0.101894 0.354227 F\n0.101894 0.439959 0.854227 F\n0.898106 0.560041 0.145773 F\n0.702321 0.355909 0.594164 F\n0.297679 0.644091 0.405836 F\n0.644091 0.297679 0.905836 F\n0.355909 0.702321 0.094164 F\n0.198453 0.137193 0.529745 F\n0.801547 0.862807 0.470255 F\n0.862807 0.801547 0.970255 F\n0.137193 0.198453 0.029745 F\n0.863671 0.966507 0.790782 F\n0.136329 0.033493 0.209218 F\n0.033493 0.136329 0.709218 F\n0.966507 0.863671 0.290782 F\n0.043089 0.630054 0.707666 F\n0.956911 0.369946 0.292334 F\n0.369946 0.956911 0.792334 F\n0.630054 0.043089 0.207666 F\n0.176365 0.639440 0.543388 F\n0.823635 0.360560 0.456612 F\n0.360560 0.823635 0.956612 F\n0.639440 0.176365 0.043388 F\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "F-Na-Ti",
"density": 3.04180223325119,
"density_atomic": 0.07335203552870304,
"volume": 1199.6940421041913,
"volume_molar": 8.209916352823644,
"formula_full": "Na16 Ti16 F56",
"formula_reduced": "Na2Ti2F7",
"formula_anonymous": "A2B2C7",
"energy": -542.56666017,
"energy_per_atom": -6.1655302292045455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.69466017,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9853339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.713000Z",
"spacegroup": 15
},
{
"id": "mp-1212440",
"created_at": "2022-09-04T14:39:07.873651Z",
"structure_string": "Ho6 Co16 Sn8\n1.0\n0.000000 0.000000 -7.568300\n-4.404756 -7.629262 0.000000\n-4.404756 7.629262 0.000000\nHo Co Sn\n6 16 8\ndirect\n0.784884 0.475287 0.950574 Ho\n0.784884 0.475287 0.524713 Ho\n0.284884 0.524713 0.049426 Ho\n0.784884 0.049426 0.524713 Ho\n0.284884 0.524713 0.475287 Ho\n0.284884 0.950574 0.475287 Ho\n0.628429 0.666667 0.333333 Co\n0.128429 0.333333 0.666667 Co\n0.754962 0.099007 0.198014 Co\n0.754962 0.099007 0.900993 Co\n0.254962 0.900993 0.801986 Co\n0.754962 0.801986 0.900993 Co\n0.254962 0.900993 0.099007 Co\n0.254962 0.198014 0.099007 Co\n0.941304 0.839603 0.679206 Co\n0.941304 0.839603 0.160397 Co\n0.441304 0.160397 0.320794 Co\n0.941304 0.320794 0.160397 Co\n0.441304 0.160397 0.839603 Co\n0.441304 0.679206 0.839603 Co\n0.996572 0.000000 0.000000 Co\n0.496572 0.000000 0.000000 Co\n0.978686 0.666667 0.333333 Sn\n0.478686 0.333333 0.666667 Sn\n0.572654 0.829053 0.658106 Sn\n0.572654 0.829053 0.170947 Sn\n0.072654 0.170947 0.341894 Sn\n0.572654 0.341894 0.170947 Sn\n0.072654 0.170947 0.829053 Sn\n0.072654 0.658106 0.829053 Sn\n",
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"elements": [
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],
"chemical_system": "Co-Ho-Sn",
"density": 9.408912784571525,
"density_atomic": 0.0589777954708069,
"volume": 508.6660116831518,
"volume_molar": 10.210861073945814,
"formula_full": "Ho6 Co16 Sn8",
"formula_reduced": "Ho3(Co2Sn)4",
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"updated_at": "2021-11-28T01:34:40.663000Z",
"spacegroup": 186
}
]
}