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{
"id": "mp-1203218",
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"structure_string": "Rb36 Al4 H16 O32\n1.0\n7.095003 0.000000 0.000000\n0.000000 13.221768 0.000000\n0.000000 0.013989 19.800126\nRb Al H O\n36 4 16 32\ndirect\n0.249136 0.039054 0.998988 Rb\n0.749136 0.960946 0.501012 Rb\n0.750864 0.960946 0.001012 Rb\n0.250864 0.039054 0.498988 Rb\n0.131726 0.039486 0.834237 Rb\n0.631726 0.960514 0.665763 Rb\n0.868274 0.960514 0.165763 Rb\n0.368274 0.039486 0.334237 Rb\n0.828440 0.255433 0.695412 Rb\n0.328440 0.744567 0.804588 Rb\n0.171560 0.744567 0.304588 Rb\n0.671560 0.255433 0.195412 Rb\n0.884899 0.233301 0.501709 Rb\n0.384899 0.766699 0.998291 Rb\n0.115101 0.766699 0.498291 Rb\n0.615101 0.233301 0.001709 Rb\n0.407252 0.280072 0.590126 Rb\n0.907252 0.719928 0.909874 Rb\n0.592748 0.719928 0.409874 Rb\n0.092748 0.280072 0.090126 Rb\n0.296314 0.329582 0.787802 Rb\n0.796314 0.670418 0.712198 Rb\n0.703686 0.670418 0.212198 Rb\n0.203686 0.329582 0.287802 Rb\n0.219358 0.480706 0.952142 Rb\n0.719358 0.519294 0.547858 Rb\n0.780642 0.519294 0.047858 Rb\n0.280642 0.480706 0.452142 Rb\n0.267648 0.564505 0.652576 Rb\n0.767648 0.435495 0.847424 Rb\n0.732352 0.435495 0.347424 Rb\n0.232352 0.564505 0.152576 Rb\n0.134249 0.875362 0.652826 Rb\n0.634249 0.124638 0.847174 Rb\n0.865751 0.124638 0.347174 Rb\n0.365751 0.875362 0.152826 Rb\n0.026833 0.243686 0.915080 Al\n0.526833 0.756314 0.584920 Al\n0.973167 0.756314 0.084920 Al\n0.473167 0.243686 0.415080 Al\n0.059776 0.100536 0.633463 H\n0.559776 0.899464 0.866537 H\n0.940224 0.899464 0.366537 H\n0.440224 0.100536 0.133463 H\n0.333082 0.139061 0.728048 H\n0.833082 0.860939 0.771952 H\n0.666918 0.860939 0.271952 H\n0.166918 0.139061 0.228048 H\n0.036094 0.386055 0.563135 H\n0.536094 0.613945 0.936865 H\n0.963906 0.613945 0.436865 H\n0.463906 0.386055 0.063135 H\n0.171338 0.540879 0.799360 H\n0.671338 0.459121 0.700640 H\n0.828662 0.459121 0.200640 H\n0.328662 0.540879 0.299360 H\n0.929099 0.126085 0.946802 O\n0.429099 0.873915 0.553198 O\n0.070901 0.873915 0.053198 O\n0.570901 0.126085 0.446802 O\n0.283623 0.243077 0.919280 O\n0.783623 0.756923 0.580720 O\n0.716377 0.756923 0.080720 O\n0.216377 0.243077 0.419280 O\n0.956567 0.250399 0.826030 O\n0.456567 0.749601 0.673970 O\n0.043433 0.749601 0.173970 O\n0.543433 0.250399 0.326030 O\n0.427316 0.651184 0.536771 O\n0.927316 0.348816 0.963229 O\n0.572684 0.348816 0.463229 O\n0.072684 0.651184 0.036771 O\n0.954739 0.074288 0.607041 O\n0.454739 0.925712 0.892959 O\n0.045261 0.925712 0.392959 O\n0.545261 0.074288 0.107041 O\n0.464709 0.141281 0.714194 O\n0.964709 0.858719 0.785806 O\n0.535291 0.858719 0.285806 O\n0.035291 0.141281 0.214194 O\n0.058026 0.388315 0.611563 O\n0.558026 0.611685 0.888437 O\n0.941974 0.611685 0.388437 O\n0.441974 0.388315 0.111563 O\n0.055429 0.574349 0.812229 O\n0.555429 0.425651 0.687771 O\n0.944571 0.425651 0.187771 O\n0.444571 0.574349 0.312229 O\n",
"nsites": 88,
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],
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"formula_full": "Rb36 Al4 H16 O32",
"formula_reduced": "Rb9Al(HO2)4",
"formula_anonymous": "AB4C8D9",
"energy": -409.24676566,
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"updated_at": "2021-11-28T01:37:05.021000Z",
"spacegroup": 14
},
{
"id": "mp-1113563",
"created_at": "2022-09-04T14:40:57.637100Z",
"structure_string": "Rb2 Al1 Hg1 Br6\n1.0\n0.000000 5.552305 5.552305\n5.552305 0.000000 5.552305\n5.552305 5.552305 0.000000\nRb Al Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Hg\n0.770408 0.229592 0.229592 Br\n0.229592 0.229592 0.770408 Br\n0.229592 0.770408 0.770408 Br\n0.229592 0.770408 0.229592 Br\n0.770408 0.229592 0.770408 Br\n0.770408 0.770408 0.229592 Br\n",
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"elements": [
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],
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"formula_full": "Rb2 Al1 Hg1 Br6",
"formula_reduced": "Rb2AlHgBr6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:00.581000Z",
"spacegroup": 225
},
{
"id": "mp-1113345",
"created_at": "2022-09-04T14:43:00.786624Z",
"structure_string": "Rb2 Al1 Hg1 Cl6\n1.0\n0.000000 5.266818 5.266818\n5.266818 0.000000 5.266818\n5.266818 5.266818 0.000000\nRb Al Hg Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Hg\n0.775899 0.224101 0.224101 Cl\n0.224101 0.224101 0.775899 Cl\n0.224101 0.775899 0.775899 Cl\n0.224101 0.775899 0.224101 Cl\n0.775899 0.224101 0.775899 Cl\n0.775899 0.775899 0.224101 Cl\n",
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],
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"formula_full": "Rb2 Al1 Hg1 Cl6",
"formula_reduced": "Rb2AlHgCl6",
"formula_anonymous": "ABC2D6",
"energy": -35.03670049,
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"updated_at": "2021-11-28T01:36:00.406000Z",
"spacegroup": 225
},
{
"id": "mp-1112411",
"created_at": "2022-09-04T14:47:00.761560Z",
"structure_string": "Rb2 Al1 Hg1 F6\n1.0\n0.000000 4.448258 4.448258\n4.448258 0.000000 4.448258\n4.448258 4.448258 0.000000\nRb Al Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Hg\n0.792753 0.207247 0.207247 F\n0.207247 0.207247 0.792753 F\n0.207247 0.792753 0.792753 F\n0.207247 0.792753 0.207247 F\n0.792753 0.207247 0.792753 F\n0.792753 0.792753 0.207247 F\n",
"nsites": 10,
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"elements": [
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],
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"volume": 176.0353552822864,
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"formula_full": "Rb2 Al1 Hg1 F6",
"formula_reduced": "Rb2AlHgF6",
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"energy": -47.17381049,
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},
{
"id": "mp-1114075",
"created_at": "2022-09-04T14:47:44.863554Z",
"structure_string": "Rb2 Al1 In1 Br6\n1.0\n0.000000 5.667420 5.667420\n5.667420 0.000000 5.667420\n5.667420 5.667420 0.000000\nRb Al In Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 In\n0.775947 0.224053 0.224053 Br\n0.224053 0.224053 0.775947 Br\n0.224053 0.775947 0.775947 Br\n0.224053 0.775947 0.224053 Br\n0.775947 0.224053 0.775947 Br\n0.775947 0.775947 0.224053 Br\n",
"nsites": 10,
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"elements": [
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],
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"formula_full": "Rb2 Al1 In1 Br6",
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{
"id": "mp-1114076",
"created_at": "2022-09-04T14:40:59.398386Z",
"structure_string": "Rb2 Al1 In1 Cl6\n1.0\n0.000000 5.380906 5.380906\n5.380906 0.000000 5.380906\n5.380906 5.380906 0.000000\nRb Al In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 In\n0.781278 0.218722 0.218722 Cl\n0.218722 0.218722 0.781278 Cl\n0.218722 0.781278 0.781278 Cl\n0.218722 0.781278 0.218722 Cl\n0.781278 0.218722 0.781278 Cl\n0.781278 0.781278 0.218722 Cl\n",
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{
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"structure_string": "Rb2 Al1 In1 F6\n1.0\n0.000000 4.495834 4.495834\n4.495834 0.000000 4.495834\n4.495834 4.495834 0.000000\nRb Al In F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 In\n0.205140 0.205140 0.794860 F\n0.205140 0.794860 0.794860 F\n0.794860 0.794860 0.205140 F\n0.205140 0.794860 0.205140 F\n0.794860 0.205140 0.794860 F\n0.794860 0.205140 0.205140 F\n",
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{
"id": "mp-989528",
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"structure_string": "Rb2 Al1 In1 H6\n1.0\n0.000000 4.321232 4.321232\n4.321232 0.000000 4.321232\n4.321232 4.321232 0.000000\nRb Al In H\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 In\n0.207208 0.792792 0.792792 H\n0.207208 0.792792 0.207208 H\n0.792792 0.207208 0.792792 H\n0.792792 0.792792 0.207208 H\n0.207208 0.207208 0.792792 H\n0.792792 0.207208 0.207208 H\n",
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{
"id": "mp-1114138",
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"structure_string": "Rb2 Al1 In1 I6\n1.0\n0.000000 6.074468 6.074468\n6.074468 0.000000 6.074468\n6.074468 6.074468 0.000000\nRb Al In I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 In\n0.770116 0.229884 0.229884 I\n0.229884 0.229884 0.770116 I\n0.229884 0.770116 0.770116 I\n0.229884 0.770116 0.229884 I\n0.770116 0.229884 0.770116 I\n0.770116 0.770116 0.229884 I\n",
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{
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"structure_string": "Rb5 Al1 Mo4 O16\n1.0\n5.366025 0.009322 3.097002\n-1.818147 -7.644343 3.131141\n3.663126 -7.688043 -6.359628\nRb Al Mo O\n5 1 4 16\ndirect\n0.993486 0.450720 0.211679 Rb\n0.493821 0.907725 0.703659 Rb\n0.993644 0.635099 0.793346 Rb\n0.493099 0.116580 0.324904 Rb\n0.492000 0.505546 0.490289 Rb\n0.990437 0.138915 0.071983 Al\n0.493896 0.702212 0.087326 Mo\n0.993236 0.200157 0.600478 Mo\n0.491078 0.282226 0.909385 Mo\n0.991833 0.825336 0.399306 Mo\n0.229575 0.240477 0.008607 O\n0.760590 0.813009 0.499324 O\n0.491025 0.493315 0.804354 O\n0.992097 0.030555 0.240787 O\n0.995891 0.350795 0.685195 O\n0.499485 0.870713 0.155220 O\n0.991889 0.646365 0.353805 O\n0.492199 0.167347 0.805743 O\n0.257294 0.715544 0.986886 O\n0.757862 0.227895 0.494345 O\n0.491923 0.494438 0.219487 O\n0.992230 0.988318 0.720607 O\n0.726317 0.711270 0.984891 O\n0.226685 0.226698 0.493285 O\n0.752701 0.242280 0.008797 O\n0.223809 0.813765 0.499013 O\n",
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"updated_at": "2021-11-28T01:35:48.258000Z",
"spacegroup": 1
},
{
"id": "mp-1209248",
"created_at": "2022-09-04T14:40:26.357121Z",
"structure_string": "Rb1 Al1 Mo2 O8\n1.0\n2.826837 -4.896225 0.000000\n2.826837 4.896225 0.000000\n0.000000 0.000000 7.475997\nRb Al Mo O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Al\n0.333333 0.666667 0.275005 Mo\n0.666667 0.333333 0.724995 Mo\n0.157686 0.842314 0.349468 O\n0.842314 0.157686 0.650532 O\n0.157686 0.315372 0.349468 O\n0.842314 0.684628 0.650532 O\n0.684628 0.842314 0.349468 O\n0.315372 0.157686 0.650532 O\n0.333333 0.666667 0.040897 O\n0.666667 0.333333 0.959103 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Rb",
"Al",
"Mo",
"O"
],
"chemical_system": "Al-Mo-O-Rb",
"density": 3.4689475695117045,
"density_atomic": 0.05798557896582558,
"volume": 206.94800697035944,
"volume_molar": 10.385583566474716,
"formula_full": "Rb1 Al1 Mo2 O8",
"formula_reduced": "RbAl(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -94.48078216,
"energy_per_atom": -7.873398513333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.58078216,
"band_gap": 3.8624,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.4e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.429000Z",
"spacegroup": 164
},
{
"id": "mp-1219582",
"created_at": "2022-09-04T14:41:00.004959Z",
"structure_string": "Rb2 Al2 Ni2 F12\n1.0\n-3.559992 3.602163 5.050683\n3.559992 -3.602163 5.050683\n3.559992 3.602163 -5.050683\nRb Al Ni F\n2 2 2 12\ndirect\n0.621193 0.871193 0.750000 Rb\n0.378807 0.128807 0.250000 Rb\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.048756 0.798756 0.250000 F\n0.663875 0.413875 0.250000 F\n0.057736 0.837968 0.640566 F\n0.697403 0.417170 0.859434 F\n0.697403 0.837968 0.280232 F\n0.057736 0.417170 0.219768 F\n0.951244 0.201244 0.750000 F\n0.336125 0.586125 0.750000 F\n0.942264 0.162032 0.359434 F\n0.302597 0.582830 0.140566 F\n0.302597 0.162032 0.719768 F\n0.942264 0.582830 0.780232 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Rb",
"Al",
"Ni",
"F"
],
"chemical_system": "Al-F-Ni-Rb",
"density": 3.6551426523446042,
"density_atomic": 0.06947843370784279,
"volume": 259.0731978168953,
"volume_molar": 8.667640357759268,
"formula_full": "Rb2 Al2 Ni2 F12",
"formula_reduced": "RbAlNiF6",
"formula_anonymous": "ABCD6",
"energy": -101.97509173,
"energy_per_atom": -5.665282873888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.34909173,
"band_gap": 5.4374,
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"is_magnetic": true,
"total_magnetization": 4.0006539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.382000Z",
"spacegroup": 74
}
]
}