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{
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{
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{
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"structure_string": "Rb2 Li1 Tl1 Cl6\n1.0\n0.000000 5.226793 5.226793\n5.226793 0.000000 5.226793\n5.226793 5.226793 0.000000\nRb Li Tl Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tl\n0.749067 0.250933 0.250933 Cl\n0.250933 0.250933 0.749067 Cl\n0.250933 0.749067 0.749067 Cl\n0.250933 0.749067 0.250933 Cl\n0.749067 0.250933 0.749067 Cl\n0.749067 0.749067 0.250933 Cl\n",
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{
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"structure_string": "Rb2 Li1 Tl1 F6\n1.0\n0.000000 4.345648 4.345648\n4.345648 0.000000 4.345648\n4.345648 4.345648 0.000000\nRb Li Tl F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tl\n0.253715 0.253715 0.746285 F\n0.253715 0.746285 0.746285 F\n0.746285 0.746285 0.253715 F\n0.253715 0.746285 0.253715 F\n0.746285 0.253715 0.746285 F\n0.746285 0.253715 0.253715 F\n",
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{
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"structure_string": "Rb2 Li1 Tm1 Cl6\n1.0\n0.000000 5.205000 5.205000\n5.205000 0.000000 5.205000\n5.205000 5.205000 0.000000\nRb Li Tm Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tm\n0.750280 0.249720 0.249720 Cl\n0.249720 0.249720 0.750280 Cl\n0.249720 0.750280 0.750280 Cl\n0.249720 0.750280 0.249720 Cl\n0.750280 0.249720 0.750280 Cl\n0.750280 0.750280 0.249720 Cl\n",
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{
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"structure_string": "Rb2 Li4 U1 O6\n1.0\n0.000000 0.000000 -5.762115\n-3.079804 -5.334377 0.000000\n-3.079804 5.334377 0.000000\nRb Li U O\n2 4 1 6\ndirect\n0.550670 0.666667 0.333333 Rb\n0.449330 0.333333 0.666667 Rb\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 U\n0.798565 0.162904 0.325808 O\n0.201435 0.837096 0.674192 O\n0.798565 0.162904 0.837096 O\n0.201435 0.837096 0.162904 O\n0.798565 0.674192 0.837096 O\n0.201435 0.325808 0.162904 O\n",
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{
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"structure_string": "Rb2 Li1 V1 Cl6\n1.0\n0.000000 5.014936 5.014936\n5.014936 0.000000 5.014936\n5.014936 5.014936 0.000000\nRb Li V Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.760197 0.239803 0.239803 Cl\n0.239803 0.760197 0.760197 Cl\n0.239803 0.760197 0.239803 Cl\n0.760197 0.239803 0.760197 Cl\n0.239803 0.239803 0.760197 Cl\n0.760197 0.760197 0.239803 Cl\n",
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{
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{
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{
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{
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{
"id": "mp-1209734",
"created_at": "2022-09-04T14:46:12.694816Z",
"structure_string": "Rb8 Li8 W8 O40\n1.0\n7.754710 0.000000 0.000000\n0.000000 11.176067 0.000000\n0.000000 0.000000 13.052224\nRb Li W O\n8 8 8 40\ndirect\n0.187974 0.796667 0.874099 Rb\n0.812026 0.203333 0.125901 Rb\n0.312026 0.296667 0.125901 Rb\n0.812026 0.703333 0.374099 Rb\n0.687974 0.703333 0.874099 Rb\n0.187974 0.296667 0.625901 Rb\n0.687974 0.203333 0.625901 Rb\n0.312026 0.796667 0.374099 Rb\n0.008764 0.585453 0.674415 Li\n0.991236 0.414547 0.325585 Li\n0.491236 0.085453 0.325585 Li\n0.991236 0.914547 0.174415 Li\n0.508764 0.914547 0.674415 Li\n0.008764 0.085453 0.825585 Li\n0.508764 0.414547 0.825585 Li\n0.491236 0.585453 0.174415 Li\n0.438879 0.618285 0.623888 W\n0.561121 0.381715 0.376112 W\n0.061121 0.118285 0.376112 W\n0.561121 0.881715 0.123888 W\n0.938879 0.881715 0.623888 W\n0.438879 0.118285 0.876112 W\n0.938879 0.381715 0.876112 W\n0.061121 0.618285 0.123888 W\n0.222079 0.565258 0.598202 O\n0.777921 0.434742 0.401798 O\n0.277921 0.065258 0.401798 O\n0.777921 0.934742 0.098202 O\n0.722079 0.934742 0.598202 O\n0.222079 0.065258 0.901798 O\n0.722079 0.434742 0.901798 O\n0.277921 0.565258 0.098202 O\n0.039249 0.843501 0.504591 O\n0.960751 0.156499 0.495409 O\n0.460751 0.343501 0.495409 O\n0.960751 0.656499 0.004591 O\n0.539249 0.656499 0.504591 O\n0.039249 0.343501 0.995409 O\n0.539249 0.156499 0.995409 O\n0.460751 0.843501 0.004591 O\n0.065187 0.992051 0.698458 O\n0.934813 0.007949 0.301542 O\n0.434813 0.492051 0.301542 O\n0.934813 0.507949 0.198458 O\n0.565187 0.507949 0.698458 O\n0.065187 0.492051 0.801542 O\n0.565187 0.007949 0.801542 O\n0.434813 0.992051 0.198458 O\n0.332221 0.542306 0.879342 O\n0.667779 0.457694 0.120658 O\n0.167779 0.042306 0.120658 O\n0.667779 0.957694 0.379342 O\n0.832221 0.957694 0.879342 O\n0.332221 0.042306 0.620658 O\n0.832221 0.457694 0.620658 O\n0.167779 0.542306 0.379342 O\n0.425706 0.753434 0.701872 O\n0.574294 0.246566 0.298128 O\n0.074294 0.253434 0.298128 O\n0.574294 0.746566 0.201872 O\n0.925706 0.746566 0.701872 O\n0.425706 0.253434 0.798128 O\n0.925706 0.246566 0.798128 O\n0.074294 0.753434 0.201872 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Li",
"W",
"O"
],
"chemical_system": "Li-O-Rb-W",
"density": 4.183596209904765,
"density_atomic": 0.05657712796671418,
"volume": 1131.1991665192495,
"volume_molar": 10.644125950583751,
"formula_full": "Rb8 Li8 W8 O40",
"formula_reduced": "RbLiWO5",
"formula_anonymous": "ABCD5",
"energy": -437.0240198,
"energy_per_atom": -6.828500309375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.0400198,
"band_gap": 0.6105000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0024198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.863000Z",
"spacegroup": 61
}
]
}