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{
"id": "mp-11778",
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{
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{
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{
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{
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"structure_string": "Lu1 S1\n1.0\n0.000000 2.692273 2.692273\n2.692273 0.000000 2.692273\n2.692273 2.692273 0.000000\nLu S\n1 1\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 S\n",
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{
"id": "mp-2717",
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"structure_string": "Zr2 Ni7\n1.0\n4.115872 2.345614 0.000000\n-4.115872 2.345614 0.000000\n0.000000 1.739334 6.044204\nZr Ni\n2 7\ndirect\n0.607089 0.607089 0.228293 Zr\n0.392911 0.392911 0.771707 Zr\n0.000000 0.000000 0.500000 Ni\n0.292345 0.960625 0.156409 Ni\n0.039375 0.707655 0.843591 Ni\n0.707655 0.039375 0.843591 Ni\n0.960625 0.292345 0.156409 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n",
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"spacegroup": 12
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{
"id": "mp-568270",
"created_at": "2022-09-04T14:48:25.506081Z",
"structure_string": "K6 Ti6 Cl18\n1.0\n6.315628 -10.938989 0.000000\n6.315628 10.938989 0.000000\n0.000000 0.000000 5.633525\nK Ti Cl\n6 6 18\ndirect\n0.662103 0.995970 0.676817 K\n0.004030 0.666133 0.676817 K\n0.337897 0.004030 0.176817 K\n0.666133 0.662103 0.176817 K\n0.333867 0.337897 0.676817 K\n0.995970 0.333867 0.176817 K\n0.000000 0.000000 0.512107 Ti\n0.666667 0.333333 0.855619 Ti\n0.666667 0.333333 0.407692 Ti\n0.000000 0.000000 0.012107 Ti\n0.333333 0.666667 0.355619 Ti\n0.333333 0.666667 0.907692 Ti\n0.516209 0.820074 0.132379 Cl\n0.483791 0.179926 0.632379 Cl\n0.839128 0.479038 0.130528 Cl\n0.303865 0.483791 0.132379 Cl\n0.639910 0.160872 0.130528 Cl\n0.180770 0.144647 0.262071 Cl\n0.160872 0.520962 0.630528 Cl\n0.855353 0.036122 0.262071 Cl\n0.144647 0.963878 0.762071 Cl\n0.963878 0.819230 0.262071 Cl\n0.819230 0.855353 0.762071 Cl\n0.820074 0.303865 0.632379 Cl\n0.036122 0.180770 0.762071 Cl\n0.179926 0.696135 0.132379 Cl\n0.696135 0.516209 0.632379 Cl\n0.360090 0.839128 0.630528 Cl\n0.479038 0.639910 0.630528 Cl\n0.520962 0.360090 0.130528 Cl\n",
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{
"id": "mp-1198278",
"created_at": "2022-09-04T14:48:29.610121Z",
"structure_string": "Nb6 N4 Cl14 O10\n1.0\n4.518741 8.563436 0.000000\n-4.518741 8.563436 0.000000\n0.000000 4.120065 10.592800\nNb N Cl O\n6 4 14 10\ndirect\n0.217949 0.791971 0.521361 Nb\n0.208029 0.782051 0.978639 Nb\n0.782051 0.208029 0.478639 Nb\n0.791971 0.217949 0.021361 Nb\n0.467906 0.532094 0.250000 Nb\n0.532094 0.467906 0.750000 Nb\n0.753577 0.842540 0.854833 N\n0.157460 0.246423 0.645167 N\n0.246423 0.157460 0.145167 N\n0.842540 0.753577 0.354833 N\n0.061209 0.643666 0.635478 Cl\n0.356334 0.938791 0.864522 Cl\n0.938791 0.356334 0.364522 Cl\n0.643666 0.061209 0.135478 Cl\n0.359996 0.944022 0.464236 Cl\n0.055978 0.640004 0.035764 Cl\n0.640004 0.055978 0.535764 Cl\n0.944022 0.359996 0.964236 Cl\n0.281429 0.423332 0.331492 Cl\n0.576668 0.718571 0.168508 Cl\n0.718571 0.576668 0.668508 Cl\n0.423332 0.281429 0.831492 Cl\n0.090530 0.909470 0.750000 Cl\n0.909470 0.090530 0.250000 Cl\n0.290588 0.711340 0.377696 O\n0.288660 0.709412 0.122304 O\n0.709412 0.288660 0.622304 O\n0.711340 0.290588 0.877696 O\n0.396563 0.606201 0.625166 O\n0.393799 0.603437 0.874834 O\n0.603437 0.393799 0.374834 O\n0.606201 0.396563 0.125166 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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{
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"structure_string": "Sr1 V2 P4 O14\n1.0\n4.890424 0.000000 0.000000\n-1.983475 -6.913478 0.000000\n-0.401986 0.038781 -8.057135\nSr V P O\n1 2 4 14\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.982442 0.387523 0.248690 P\n0.017558 0.612477 0.751310 P\n0.383837 0.777102 0.292864 P\n0.616163 0.222898 0.707136 P\n0.079967 0.788753 0.642024 O\n0.920033 0.211247 0.357976 O\n0.283819 0.549743 0.797585 O\n0.716181 0.450257 0.202415 O\n0.131782 0.346223 0.092558 O\n0.868218 0.653777 0.907442 O\n0.206723 0.561203 0.346819 O\n0.516537 0.234459 0.886006 O\n0.483463 0.765541 0.113994 O\n0.821134 0.093512 0.710697 O\n0.178866 0.906488 0.289303 O\n0.379243 0.168202 0.574239 O\n0.620757 0.831798 0.425761 O\n0.793277 0.438797 0.653181 O\n",
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{
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{
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"id": "mp-17838",
"created_at": "2022-09-04T14:48:25.525398Z",
"structure_string": "K2 Tb6 F20\n1.0\n0.000000 5.866480 5.866480\n5.866480 0.000000 5.866480\n5.866480 5.866480 0.000000\nK Tb F\n2 6 20\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.759672 0.759672 0.240328 Tb\n0.759672 0.240328 0.240328 Tb\n0.240328 0.759672 0.759672 Tb\n0.240328 0.759672 0.240328 Tb\n0.240328 0.240328 0.759672 Tb\n0.759672 0.240328 0.759672 Tb\n0.888271 0.888271 0.888271 F\n0.664812 0.111729 0.111729 F\n0.111729 0.111729 0.664812 F\n0.111729 0.664812 0.111729 F\n0.888271 0.888271 0.335188 F\n0.888271 0.335188 0.888271 F\n0.335188 0.888271 0.888271 F\n0.111729 0.111729 0.111729 F\n0.500000 0.169706 0.500000 F\n0.169706 0.500000 0.500000 F\n0.500000 0.169706 0.830294 F\n0.830294 0.500000 0.169706 F\n0.169706 0.500000 0.830294 F\n0.500000 0.500000 0.169706 F\n0.830294 0.169706 0.500000 F\n0.500000 0.830294 0.169706 F\n0.500000 0.500000 0.830294 F\n0.169706 0.830294 0.500000 F\n0.830294 0.500000 0.500000 F\n0.500000 0.830294 0.500000 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Tb",
"F"
],
"chemical_system": "F-K-Tb",
"density": 5.805423285021671,
"density_atomic": 0.06934182257569263,
"volume": 403.79671257465964,
"volume_molar": 8.684716576963794,
"formula_full": "K2 Tb6 F20",
"formula_reduced": "KTb3F10",
"formula_anonymous": "AB3C10",
"energy": -188.54248163,
"energy_per_atom": -6.733660058214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.30248163,
"band_gap": 6.9502,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004405,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:08.919000Z",
"spacegroup": 225
}
]
}