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{
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{
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"structure_string": "Sr2 Re6 Se8 O22\n1.0\n9.031206 0.000000 0.000000\n3.695625 9.003040 0.000000\n2.112303 3.666056 10.742754\nSr Re Se O\n2 6 8 22\ndirect\n0.951941 0.304248 0.947263 Sr\n0.048059 0.695752 0.052737 Sr\n0.732592 0.503759 0.652145 Re\n0.267408 0.496241 0.347855 Re\n0.668441 0.597212 0.295781 Re\n0.331559 0.402788 0.704219 Re\n0.322690 0.781872 0.475175 Re\n0.677310 0.218128 0.524825 Re\n0.848110 0.385993 0.460836 Se\n0.151890 0.614007 0.539164 Se\n0.376852 0.739400 0.269213 Se\n0.623148 0.260600 0.730787 Se\n0.410278 0.626127 0.694531 Se\n0.589722 0.373873 0.305469 Se\n0.618980 0.745649 0.441641 Se\n0.381020 0.254351 0.558359 Se\n0.732742 0.654069 0.698084 O\n0.267258 0.345931 0.301916 O\n0.775818 0.665809 0.163229 O\n0.224182 0.334191 0.836771 O\n0.210931 0.971173 0.462598 O\n0.789069 0.028827 0.537402 O\n0.569768 0.502019 0.988933 O\n0.430232 0.497981 0.011067 O\n0.030960 0.445020 0.054957 O\n0.969040 0.554980 0.945043 O\n0.772703 0.091662 0.069586 O\n0.227297 0.908338 0.930414 O\n0.204102 0.101184 0.100844 O\n0.795898 0.898816 0.899156 O\n0.904118 0.345031 0.722494 O\n0.095882 0.654969 0.277506 O\n0.843339 0.152541 0.133936 O\n0.156661 0.847459 0.866064 O\n0.286105 0.144464 0.145966 O\n0.713895 0.855536 0.854034 O\n0.629239 0.087439 0.113956 O\n0.370761 0.912561 0.886044 O\n",
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{
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"formula_full": "Sr2 Re14 N20",
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{
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"structure_string": "Sr4 Re4 N8\n1.0\n6.916777 0.000000 0.361631\n0.000000 7.410090 0.000000\n-2.152942 0.000000 4.665133\nSr Re N\n4 4 8\ndirect\n0.330396 0.911240 0.665216 Sr\n0.669604 0.411240 0.834784 Sr\n0.669604 0.088760 0.334784 Sr\n0.330396 0.588760 0.165216 Sr\n0.140465 0.343474 0.570267 Re\n0.859535 0.843474 0.929733 Re\n0.859535 0.656526 0.429733 Re\n0.140465 0.156526 0.070267 Re\n0.179931 0.904168 0.089980 N\n0.820069 0.404168 0.410020 N\n0.820069 0.095832 0.910020 N\n0.179931 0.595832 0.589980 N\n0.346065 0.249909 0.922958 N\n0.653935 0.749909 0.577042 N\n0.653935 0.750091 0.077042 N\n0.346065 0.250091 0.422958 N\n",
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{
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{
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{
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{
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"formula_full": "Sr4 Re12 O36",
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{
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"structure_string": "Sr2 Rh4\n1.0\n0.000000 3.890241 3.890241\n3.890241 0.000000 3.890241\n3.890241 3.890241 0.000000\nSr Rh\n2 4\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Sr\n0.625000 0.125000 0.625000 Rh\n0.625000 0.625000 0.125000 Rh\n0.125000 0.625000 0.625000 Rh\n0.625000 0.625000 0.625000 Rh\n",
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{
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"structure_string": "Sr1 Rh1 F6\n1.0\n3.178312 -3.680668 0.000000\n3.178312 3.680668 0.000000\n-1.084113 0.000000 4.740642\nSr Rh F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Rh\n0.710103 0.710103 0.070211 F\n0.070211 0.710103 0.710103 F\n0.929789 0.289897 0.289897 F\n0.289897 0.289897 0.929789 F\n0.289897 0.929789 0.289897 F\n0.710103 0.070211 0.710103 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Rh",
"F"
],
"chemical_system": "F-Rh-Sr",
"density": 4.55899137025067,
"density_atomic": 0.07212729721819452,
"volume": 110.91501149417746,
"volume_molar": 8.349322645186932,
"formula_full": "Sr1 Rh1 F6",
"formula_reduced": "SrRhF6",
"formula_anonymous": "ABC6",
"energy": -42.49916817,
"energy_per_atom": -5.31239602125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.72716817,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.9996882,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.489000Z",
"spacegroup": 166
},
{
"id": "mp-1245966",
"created_at": "2022-09-04T14:42:55.283048Z",
"structure_string": "Sr4 Rh4 N8\n1.0\n6.084811 0.000000 0.197698\n0.000000 8.357070 0.000000\n-2.041619 0.000000 4.922898\nSr Rh N\n4 4 8\ndirect\n0.334021 0.896858 0.654499 Sr\n0.665979 0.396858 0.845501 Sr\n0.665979 0.103142 0.345501 Sr\n0.334021 0.603142 0.154499 Sr\n0.106506 0.358226 0.570212 Rh\n0.893494 0.858226 0.929788 Rh\n0.893494 0.641774 0.429788 Rh\n0.106506 0.141774 0.070212 Rh\n0.241960 0.915369 0.091743 N\n0.758040 0.415369 0.408257 N\n0.758040 0.084631 0.908257 N\n0.241960 0.584631 0.591743 N\n0.232896 0.322317 0.959137 N\n0.767104 0.822317 0.540863 N\n0.767104 0.677683 0.040863 N\n0.232896 0.177683 0.459137 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Rh",
"N"
],
"chemical_system": "N-Rh-Sr",
"density": 5.721410295517292,
"density_atomic": 0.06306454028500241,
"volume": 253.70834271830904,
"volume_molar": 9.549170948974863,
"formula_full": "Sr4 Rh4 N8",
"formula_reduced": "SrRhN2",
"formula_anonymous": "ABC2",
"energy": -106.64580146,
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -103.75780146,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.534000Z",
"spacegroup": 14
},
{
"id": "mp-766173",
"created_at": "2022-09-04T14:47:33.471184Z",
"structure_string": "Sr4 Rh8 O16\n1.0\n5.443796 0.000000 0.000000\n0.000000 6.281211 0.000000\n0.000000 0.000000 11.371437\nSr Rh O\n4 8 16\ndirect\n0.141541 0.000000 0.500000 Sr\n0.465603 0.000000 0.000000 Sr\n0.534397 0.500000 0.500000 Sr\n0.858459 0.500000 0.000000 Sr\n0.502134 0.000000 0.743927 Rh\n0.502134 0.000000 0.256073 Rh\n0.000000 0.750000 0.750000 Rh\n0.000000 0.750000 0.250000 Rh\n0.497866 0.500000 0.756073 Rh\n0.497866 0.500000 0.243927 Rh\n0.000000 0.250000 0.250000 Rh\n0.000000 0.250000 0.750000 Rh\n0.171274 0.000000 0.164168 O\n0.836614 0.000000 0.657908 O\n0.836614 0.000000 0.342092 O\n0.171274 0.000000 0.835832 O\n0.666011 0.753847 0.156037 O\n0.333989 0.746153 0.343963 O\n0.333989 0.746153 0.656037 O\n0.666011 0.753847 0.843963 O\n0.163386 0.500000 0.157908 O\n0.163386 0.500000 0.842092 O\n0.828726 0.500000 0.335832 O\n0.828726 0.500000 0.664168 O\n0.666011 0.246153 0.156037 O\n0.333989 0.253847 0.343963 O\n0.333989 0.253847 0.656037 O\n0.666011 0.246153 0.843963 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Rh",
"O"
],
"chemical_system": "O-Rh-Sr",
"density": 6.105733078115968,
"density_atomic": 0.07201077036498045,
"volume": 388.8307243219922,
"volume_molar": 8.36283340599926,
"formula_full": "Sr4 Rh8 O16",
"formula_reduced": "Sr(RhO2)2",
"formula_anonymous": "AB2C4",
"energy": -193.88931329,
"energy_per_atom": -6.924618331785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.89731329,
"band_gap": 1.3203999999999998,
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"total_magnetization": 0.0008976,
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"updated_at": "2021-11-28T01:38:15.329000Z",
"spacegroup": 59
}
]
}