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{
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{
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{
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"structure_string": "Ba17 Sr1 Sm12 Cl68\n1.0\n11.313831 0.000000 0.000000\n0.000000 11.313831 0.000000\n0.000000 0.000000 21.647286\nBa Sr Sm Cl\n17 1 12 68\ndirect\n0.500000 0.500000 0.500000 Ba\n0.363187 0.816972 0.342177 Ba\n0.863668 0.315665 0.842879 Ba\n0.636813 0.183028 0.342177 Ba\n0.136332 0.684335 0.842879 Ba\n0.816972 0.636813 0.342177 Ba\n0.315665 0.136332 0.842879 Ba\n0.183028 0.363187 0.342177 Ba\n0.684335 0.863668 0.842879 Ba\n0.136332 0.684335 0.157121 Ba\n0.636813 0.183028 0.657823 Ba\n0.863668 0.315665 0.157121 Ba\n0.363187 0.816972 0.657823 Ba\n0.684335 0.863668 0.157121 Ba\n0.183028 0.363187 0.657823 Ba\n0.315665 0.136332 0.157121 Ba\n0.816972 0.636813 0.657823 Ba\n0.000000 0.000000 0.000000 Sr\n0.893083 0.320233 0.500000 Sm\n0.390950 0.820965 0.000000 Sm\n0.609050 0.179035 0.000000 Sm\n0.106917 0.679767 0.500000 Sm\n0.320233 0.106917 0.500000 Sm\n0.820965 0.609050 0.000000 Sm\n0.179035 0.390950 0.000000 Sm\n0.679767 0.893083 0.500000 Sm\n0.500000 0.500000 0.186277 Sm\n0.000000 0.000000 0.686307 Sm\n0.000000 0.000000 0.313693 Sm\n0.500000 0.500000 0.813723 Sm\n0.724446 0.139227 0.500000 Cl\n0.224681 0.638493 0.000000 Cl\n0.775319 0.361507 0.000000 Cl\n0.275554 0.860773 0.500000 Cl\n0.139227 0.275554 0.500000 Cl\n0.638493 0.775319 0.000000 Cl\n0.361507 0.224681 0.000000 Cl\n0.860773 0.724446 0.500000 Cl\n0.411798 0.308645 0.259159 Cl\n0.911869 0.808629 0.759669 Cl\n0.588202 0.691355 0.259159 Cl\n0.088131 0.191371 0.759669 Cl\n0.308645 0.588202 0.259159 Cl\n0.808629 0.088131 0.759669 Cl\n0.691355 0.411798 0.259159 Cl\n0.191371 0.911869 0.759669 Cl\n0.088131 0.191371 0.240331 Cl\n0.588202 0.691355 0.740841 Cl\n0.911869 0.808629 0.240331 Cl\n0.411798 0.308645 0.740841 Cl\n0.191371 0.911869 0.240331 Cl\n0.691355 0.411798 0.740841 Cl\n0.808629 0.088131 0.240331 Cl\n0.308645 0.588202 0.740841 Cl\n0.500000 0.000000 0.075479 Cl\n0.000000 0.500000 0.575500 Cl\n0.000000 0.500000 0.075479 Cl\n0.500000 0.000000 0.575500 Cl\n0.000000 0.500000 0.424500 Cl\n0.500000 0.000000 0.924521 Cl\n0.500000 0.000000 0.424500 Cl\n0.000000 0.500000 0.924521 Cl\n0.427921 0.710191 0.120745 Cl\n0.928871 0.209215 0.621211 Cl\n0.572079 0.289809 0.120745 Cl\n0.071129 0.790785 0.621211 Cl\n0.710191 0.572079 0.120745 Cl\n0.209215 0.071129 0.621211 Cl\n0.289809 0.427921 0.120745 Cl\n0.790785 0.928871 0.621211 Cl\n0.071129 0.790785 0.378789 Cl\n0.572079 0.289809 0.879255 Cl\n0.928871 0.209215 0.378789 Cl\n0.427921 0.710191 0.879255 Cl\n0.790785 0.928871 0.378789 Cl\n0.289809 0.427921 0.879255 Cl\n0.209215 0.071129 0.378789 Cl\n0.710191 0.572079 0.879255 Cl\n0.500000 0.000000 0.249805 Cl\n0.000000 0.500000 0.750195 Cl\n0.000000 0.500000 0.249805 Cl\n0.500000 0.000000 0.750195 Cl\n0.411755 0.285199 0.419684 Cl\n0.914711 0.791882 0.922323 Cl\n0.588245 0.714801 0.419684 Cl\n0.085289 0.208118 0.922323 Cl\n0.285199 0.588245 0.419684 Cl\n0.791882 0.085289 0.922323 Cl\n0.714801 0.411755 0.419684 Cl\n0.208118 0.914711 0.922323 Cl\n0.085289 0.208118 0.077677 Cl\n0.588245 0.714801 0.580316 Cl\n0.914711 0.791882 0.077677 Cl\n0.411755 0.285199 0.580316 Cl\n0.208118 0.914711 0.077677 Cl\n0.714801 0.411755 0.580316 Cl\n0.791882 0.085289 0.077677 Cl\n0.285199 0.588245 0.580316 Cl\n",
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"structure_string": "Na8 V4 O4 F16\n1.0\n6.679606 0.000448 1.527052\n1.510398 7.976194 1.708387\n0.004969 -0.007114 8.295751\nNa V O F\n8 4 4 16\ndirect\n0.625144 0.000249 0.793962 Na\n0.125144 0.793962 0.000249 Na\n0.374856 0.999751 0.206038 Na\n0.874856 0.206038 0.999751 Na\n0.966775 0.568646 0.762073 Na\n0.466775 0.762073 0.568646 Na\n0.033225 0.431354 0.237927 Na\n0.533225 0.237927 0.431354 Na\n0.917190 0.871486 0.399211 V\n0.082810 0.128514 0.600789 V\n0.582810 0.600789 0.128514 V\n0.417190 0.399211 0.871486 V\n0.011836 0.315921 0.655053 O\n0.511836 0.655053 0.315921 O\n0.488164 0.344947 0.684079 O\n0.988164 0.684079 0.344947 O\n0.272568 0.627609 0.796289 F\n0.227432 0.203711 0.372391 F\n0.727432 0.372391 0.203711 F\n0.772568 0.796289 0.627609 F\n0.650780 0.963813 0.342645 F\n0.849220 0.657355 0.036187 F\n0.150780 0.342645 0.963813 F\n0.349220 0.036187 0.657355 F\n0.962058 0.003026 0.815140 F\n0.037942 0.996974 0.184860 F\n0.462058 0.815140 0.003026 F\n0.537942 0.184860 0.996974 F\n0.155719 0.888208 0.491497 F\n0.844281 0.111792 0.508503 F\n0.655719 0.491497 0.888208 F\n0.344281 0.508503 0.111792 F\n",
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"elements": [
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],
"chemical_system": "F-Na-O-V",
"density": 2.839045967391547,
"density_atomic": 0.0724017480862549,
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"formula_full": "Na8 V4 O4 F16",
"formula_reduced": "Na2VOF4",
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.418000Z",
"spacegroup": 15
},
{
"id": "mp-553965",
"created_at": "2022-09-04T14:41:53.635999Z",
"structure_string": "Rb2 La2 Nb4 O14\n1.0\n-2.774721 2.792423 11.260970\n2.774721 -2.792423 11.260970\n2.774721 2.792423 -11.260970\nRb La Nb O\n2 2 4 14\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.764503 0.750000 0.014503 La\n0.235497 0.250000 0.985497 La\n0.151709 0.647186 0.504523 Nb\n0.642663 0.147186 0.495477 Nb\n0.848291 0.352814 0.495477 Nb\n0.357337 0.852814 0.504523 Nb\n0.574178 0.074178 0.000000 O\n0.182373 0.750000 0.432373 O\n0.481711 0.932001 0.549710 O\n0.425822 0.925822 0.000000 O\n0.117709 0.567999 0.549710 O\n0.905675 0.905675 0.500000 O\n0.817627 0.250000 0.567627 O\n0.905675 0.405675 0.000000 O\n0.882291 0.432001 0.450290 O\n0.094325 0.594325 0.000000 O\n0.574178 0.574178 0.500000 O\n0.518289 0.067999 0.450290 O\n0.094325 0.094325 0.500000 O\n0.425822 0.425822 0.500000 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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],
"chemical_system": "La-Nb-O-Rb",
"density": 4.968948879063575,
"density_atomic": 0.06303566814693008,
"volume": 349.00875403938153,
"volume_molar": 9.553544742260792,
"formula_full": "Rb2 La2 Nb4 O14",
"formula_reduced": "RbLaNb2O7",
"formula_anonymous": "ABC2D7",
"energy": -192.01288567000003,
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -182.39488567,
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"updated_at": "2021-11-28T01:35:33.653000Z",
"spacegroup": 74
},
{
"id": "mp-1176046",
"created_at": "2022-09-04T14:41:51.822858Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.947213 0.000000 0.000000\n-0.432691 10.141730 0.000000\n-0.923096 -4.356997 9.670297\nLi Mn Co O\n9 2 5 16\ndirect\n0.130713 0.936843 0.252599 Li\n0.870228 0.068960 0.753469 Li\n0.610125 0.190743 0.244461 Li\n0.624771 0.684532 0.247444 Li\n0.380510 0.811022 0.751713 Li\n0.116788 0.427685 0.238576 Li\n0.878168 0.562669 0.751108 Li\n0.388896 0.317525 0.754709 Li\n0.519982 0.252269 0.009448 Li\n0.990831 0.005450 0.000364 Mn\n0.750306 0.125825 0.501240 Mn\n0.246042 0.373916 0.495833 Co\n0.006756 0.491077 0.998938 Co\n0.749827 0.624477 0.499068 Co\n0.487770 0.746914 0.996888 Co\n0.255421 0.875471 0.503805 Co\n0.522686 0.958596 0.104632 O\n0.349243 0.093163 0.623330 O\n0.060853 0.198283 0.116079 O\n0.077939 0.705760 0.108176 O\n0.819471 0.843765 0.616350 O\n0.595506 0.474717 0.116154 O\n0.316088 0.592484 0.614806 O\n0.815647 0.341797 0.613389 O\n0.684377 0.909227 0.385058 O\n0.458012 0.026266 0.890006 O\n0.151540 0.156121 0.380826 O\n0.185143 0.659015 0.386376 O\n0.907599 0.788132 0.887047 O\n0.679202 0.406989 0.383221 O\n0.425046 0.541532 0.888498 O\n0.944516 0.308777 0.886393 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.15360213200147,
"density_atomic": 0.11070993537682246,
"volume": 289.04361556243236,
"volume_molar": 5.4395666834259195,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.90338357,
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"total_magnetization": 11.9999519,
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"updated_at": "2021-11-28T01:35:30.709000Z",
"spacegroup": 1
}
]
}