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{
"id": "mp-1110712",
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"structure_string": "Rb2 Li1 Ce1 Br6\n1.0\n0.000000 5.644457 5.644457\n5.644457 0.000000 5.644457\n5.644457 5.644457 0.000000\nRb Li Ce Br\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 Ce\n0.743664 0.256336 0.256336 Br\n0.256336 0.256336 0.743664 Br\n0.256336 0.743664 0.743664 Br\n0.256336 0.743664 0.256336 Br\n0.743664 0.256336 0.743664 Br\n0.743664 0.743664 0.256336 Br\n",
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{
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"structure_string": "Rb2 Li1 Ce1 Cl6\n1.0\n0.000000 5.338139 5.338139\n5.338139 0.000000 5.338139\n5.338139 5.338139 0.000000\nRb Li Ce 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 Ce\n0.743255 0.256745 0.256745 Cl\n0.256745 0.256745 0.743255 Cl\n0.256745 0.743255 0.743255 Cl\n0.256745 0.743255 0.256745 Cl\n0.743255 0.256745 0.743255 Cl\n0.743255 0.743255 0.256745 Cl\n",
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"formula_full": "Rb2 Li1 Ce1 Cl6",
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},
{
"id": "mp-1110655",
"created_at": "2022-09-04T14:40:39.179971Z",
"structure_string": "Rb2 Li1 Ce1 F6\n1.0\n0.000000 4.446076 4.446076\n4.446076 0.000000 4.446076\n4.446076 4.446076 0.000000\nRb Li Ce F\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 Ce\n0.741799 0.258201 0.258201 F\n0.258201 0.258201 0.741799 F\n0.258201 0.741799 0.741799 F\n0.258201 0.741799 0.258201 F\n0.741799 0.258201 0.741799 F\n0.741799 0.741799 0.258201 F\n",
"nsites": 10,
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"formula_full": "Rb2 Li1 Ce1 F6",
"formula_reduced": "Rb2LiCeF6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:05Z",
"spacegroup": 225
},
{
"id": "mp-1110750",
"created_at": "2022-09-04T14:42:59.454446Z",
"structure_string": "Rb2 Li1 Ce1 I6\n1.0\n0.000000 6.098168 6.098168\n6.098168 0.000000 6.098168\n6.098168 6.098168 0.000000\nRb Li Ce I\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 Ce\n0.744215 0.255785 0.255785 I\n0.255785 0.255785 0.744215 I\n0.255785 0.744215 0.744215 I\n0.255785 0.744215 0.255785 I\n0.744215 0.255785 0.744215 I\n0.744215 0.744215 0.255785 I\n",
"nsites": 10,
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"volume": 453.5531105055013,
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"formula_full": "Rb2 Li1 Ce1 I6",
"formula_reduced": "Rb2LiCeI6",
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"updated_at": "2021-11-28T01:36:03.009000Z",
"spacegroup": 225
},
{
"id": "mp-1235840",
"created_at": "2022-09-04T14:48:17.910815Z",
"structure_string": "Rb12 Li1 Cl4 O4\n1.0\n7.986824 0.058976 -0.006462\n0.060258 7.822887 0.435001\n-0.009522 0.611762 11.367238\nRb Li Cl O\n12 1 4 4\ndirect\n0.038170 0.490291 0.251884 Rb\n0.187597 0.270494 0.570326 Rb\n0.215447 0.215366 0.004854 Rb\n0.270064 0.708906 0.916444 Rb\n0.260922 0.767888 0.532657 Rb\n0.447845 0.840687 0.200313 Rb\n0.560409 0.039945 0.742042 Rb\n0.698884 0.286294 0.028191 Rb\n0.694661 0.355548 0.480926 Rb\n0.813856 0.803538 0.000422 Rb\n0.805254 0.858275 0.464632 Rb\n0.899193 0.535767 0.748762 Rb\n0.400344 0.139627 0.367531 Li\n0.123824 0.063715 0.310937 Cl\n0.452304 0.405757 0.241526 Cl\n0.478208 0.469489 0.734354 Cl\n0.990092 0.966746 0.739428 Cl\n0.986016 0.494233 0.992883 O\n0.981954 0.538283 0.508157 O\n0.493291 0.965285 0.981817 O\n0.501665 0.042197 0.497390 O\n",
"nsites": 21,
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"elements": [
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"Li",
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],
"chemical_system": "Cl-Li-O-Rb",
"density": 2.9042122578146192,
"density_atomic": 0.02965856695550005,
"volume": 708.0584854793749,
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"formula_full": "Rb12 Li1 Cl4 O4",
"formula_reduced": "Rb12Li(ClO)4",
"formula_anonymous": "AB4C4D12",
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"updated_at": "2021-11-28T01:38:57.898000Z",
"spacegroup": 1
},
{
"id": "mp-1235279",
"created_at": "2022-09-04T14:44:57.139473Z",
"structure_string": "Rb12 Li1 Cl4 O4\n1.0\n7.721779 -0.448595 0.000000\n-0.455371 8.529693 0.000000\n0.000000 0.000000 10.581617\nRb Li Cl O\n12 1 4 4\ndirect\n0.112392 0.476330 0.250000 Rb\n0.222671 0.172402 0.535746 Rb\n0.222671 0.172402 0.964254 Rb\n0.287708 0.695792 0.939707 Rb\n0.287708 0.695792 0.560293 Rb\n0.393768 0.973054 0.250000 Rb\n0.619945 0.055032 0.750000 Rb\n0.728424 0.292311 0.034221 Rb\n0.728424 0.292311 0.465779 Rb\n0.776042 0.829970 0.057988 Rb\n0.776042 0.829970 0.442012 Rb\n0.827180 0.580918 0.750000 Rb\n0.096970 0.400726 0.750000 Li\n0.979612 0.108432 0.250000 Cl\n0.546036 0.539507 0.250000 Cl\n0.446972 0.402102 0.750000 Cl\n0.025857 0.929518 0.750000 Cl\n0.027408 0.436006 0.916986 O\n0.027408 0.436006 0.583014 O\n0.516715 0.990708 0.999701 O\n0.516715 0.990708 0.500299 O\n",
"nsites": 21,
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"elements": [
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],
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"formula_full": "Rb12 Li1 Cl4 O4",
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"spacegroup": 6
},
{
"id": "mp-1235022",
"created_at": "2022-09-04T14:43:02.078963Z",
"structure_string": "Rb12 Li1 Cl4 O4\n1.0\n7.720529 0.092692 0.099237\n0.113749 8.357122 -0.058913\n0.143295 -0.064350 10.932481\nRb Li Cl O\n12 1 4 4\ndirect\n0.078058 0.427848 0.259349 Rb\n0.209522 0.208587 0.559263 Rb\n0.228098 0.244286 0.948014 Rb\n0.253235 0.711367 0.984519 Rb\n0.287704 0.709788 0.524226 Rb\n0.449823 0.001471 0.243372 Rb\n0.578823 0.986772 0.745988 Rb\n0.682331 0.338826 0.030634 Rb\n0.690241 0.308890 0.484487 Rb\n0.768105 0.728051 0.073912 Rb\n0.789839 0.793201 0.443823 Rb\n0.920406 0.547657 0.746942 Rb\n0.846583 0.025693 0.977604 Li\n0.034131 0.013243 0.154475 Cl\n0.481789 0.569621 0.250648 Cl\n0.482198 0.483012 0.768609 Cl\n0.023078 0.956538 0.796527 Cl\n0.000690 0.489254 0.003172 O\n0.993423 0.503687 0.499663 O\n0.615353 0.023938 0.997772 O\n0.503236 0.011603 0.495096 O\n",
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{
"id": "mp-1113736",
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"structure_string": "Rb2 Li1 Co1 F6\n1.0\n5.825225 0.000000 0.000000\n2.912612 5.044792 0.000000\n2.912612 1.681597 4.756276\nRb Li Co 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 Co\n0.230023 0.769977 0.230023 F\n0.769977 0.769977 0.230023 F\n0.769977 0.230023 0.769977 F\n0.769977 0.230023 0.230023 F\n0.230023 0.769977 0.769977 F\n0.230023 0.230023 0.769977 F\n",
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{
"id": "mp-19251",
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"structure_string": "Rb2 Li2 Cr2 O8\n1.0\n2.748281 -4.760161 0.000000\n2.748281 4.760161 0.000000\n0.000000 0.000000 9.336249\nRb Li Cr O\n2 2 2 8\ndirect\n0.000000 0.000000 0.498243 Rb\n0.000000 0.000000 0.998243 Rb\n0.666667 0.333333 0.681271 Li\n0.333333 0.666667 0.181271 Li\n0.333333 0.666667 0.792352 Cr\n0.666667 0.333333 0.292352 Cr\n0.611274 0.649082 0.735191 O\n0.962192 0.611274 0.235191 O\n0.649082 0.037808 0.235191 O\n0.350918 0.962192 0.735191 O\n0.666667 0.333333 0.470962 O\n0.333333 0.666667 0.970962 O\n0.388726 0.350918 0.235191 O\n0.037808 0.388726 0.735191 O\n",
"nsites": 14,
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"volume": 244.27847430617254,
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"formula_full": "Rb2 Li2 Cr2 O8",
"formula_reduced": "RbLiCrO4",
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{
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"structure_string": "Rb2 Li2 Cr2 O8\n1.0\n2.748883 -4.761206 0.000000\n2.748883 4.761206 0.000000\n0.000000 0.000000 9.333174\nRb Li Cr O\n2 2 2 8\ndirect\n0.000000 0.000000 0.497139 Rb\n0.000000 0.000000 0.997139 Rb\n0.666667 0.333333 0.680324 Li\n0.333333 0.666667 0.180324 Li\n0.333333 0.666667 0.791331 Cr\n0.666667 0.333333 0.291331 Cr\n0.611237 0.962206 0.734202 O\n0.037794 0.649031 0.734202 O\n0.350969 0.388763 0.734202 O\n0.962206 0.611237 0.234202 O\n0.666667 0.333333 0.470002 O\n0.333333 0.666667 0.970002 O\n0.388763 0.350969 0.234202 O\n0.649031 0.037794 0.234202 O\n",
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"volume": 244.3051296386591,
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"formula_full": "Rb2 Li2 Cr2 O8",
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{
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"structure_string": "Rb2 Li1 Dy1 Br6\n1.0\n0.000000 5.541196 5.541196\n5.541196 0.000000 5.541196\n5.541196 5.541196 0.000000\nRb Li Dy Br\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 Dy\n0.747605 0.252395 0.252395 Br\n0.252395 0.252395 0.747605 Br\n0.747605 0.252395 0.747605 Br\n0.252395 0.747605 0.252395 Br\n0.747605 0.747605 0.252395 Br\n0.252395 0.747605 0.747605 Br\n",
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"formula_full": "Rb2 Li1 Dy1 Br6",
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{
"id": "mp-1113980",
"created_at": "2022-09-04T14:41:29.990752Z",
"structure_string": "Rb2 Li1 Dy1 Cl6\n1.0\n0.000000 5.235359 5.235359\n5.235359 0.000000 5.235359\n5.235359 5.235359 0.000000\nRb Li Dy 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 Dy\n0.748363 0.251637 0.251637 Cl\n0.251637 0.251637 0.748363 Cl\n0.251637 0.748363 0.748363 Cl\n0.251637 0.748363 0.251637 Cl\n0.748363 0.251637 0.748363 Cl\n0.748363 0.748363 0.251637 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Dy",
"Cl"
],
"chemical_system": "Cl-Dy-Li-Rb",
"density": 3.200214712577084,
"density_atomic": 0.03484420832895888,
"volume": 286.9917406528947,
"volume_molar": 17.283046591691463,
"formula_full": "Rb2 Li1 Dy1 Cl6",
"formula_reduced": "Rb2LiDyCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.2056537,
"energy_per_atom": -4.42056537,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.5216537,
"band_gap": 5.1062,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001256,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.794000Z",
"spacegroup": 225
}
]
}