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{
"id": "mp-1200007",
"created_at": "2022-09-04T14:42:14.668152Z",
"structure_string": "Rb8 Fe8 As8 O36\n1.0\n5.883473 0.000000 0.000000\n0.000000 8.703033 0.000000\n0.000000 0.000000 19.109464\nRb Fe As O\n8 8 8 36\ndirect\n0.250000 0.888671 0.138499 Rb\n0.250000 0.388671 0.361501 Rb\n0.750000 0.111329 0.861501 Rb\n0.750000 0.611329 0.638499 Rb\n0.250000 0.006312 0.724927 Rb\n0.250000 0.506312 0.775073 Rb\n0.750000 0.993688 0.275073 Rb\n0.750000 0.493688 0.224927 Rb\n0.250000 0.284807 0.561621 Fe\n0.250000 0.784807 0.938379 Fe\n0.750000 0.715193 0.438379 Fe\n0.750000 0.215193 0.061621 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.250000 0.818367 0.359694 As\n0.250000 0.318367 0.140306 As\n0.750000 0.181633 0.640306 As\n0.750000 0.681633 0.859694 As\n0.250000 0.678275 0.556117 As\n0.250000 0.178275 0.943883 As\n0.750000 0.321725 0.443883 As\n0.750000 0.821725 0.056117 As\n0.250000 0.057779 0.562394 O\n0.250000 0.557779 0.937606 O\n0.750000 0.942221 0.437606 O\n0.750000 0.442221 0.062394 O\n0.250000 0.960712 0.425848 O\n0.250000 0.460712 0.074152 O\n0.750000 0.039288 0.574152 O\n0.750000 0.539288 0.925848 O\n0.007560 0.767513 0.521535 O\n0.492440 0.267513 0.978465 O\n0.507560 0.232487 0.478465 O\n0.992440 0.732487 0.021535 O\n0.992440 0.232487 0.478465 O\n0.507560 0.732487 0.021535 O\n0.492440 0.767513 0.521535 O\n0.007560 0.267513 0.978465 O\n0.250000 0.493203 0.526065 O\n0.250000 0.993203 0.973935 O\n0.750000 0.506797 0.473935 O\n0.750000 0.006797 0.026065 O\n0.009884 0.702633 0.368161 O\n0.490116 0.202633 0.131839 O\n0.509884 0.297367 0.631839 O\n0.990116 0.797367 0.868161 O\n0.990116 0.297367 0.631839 O\n0.509884 0.797367 0.868161 O\n0.490116 0.702633 0.368161 O\n0.009884 0.202633 0.131839 O\n0.250000 0.691633 0.644167 O\n0.250000 0.191633 0.855833 O\n0.750000 0.308367 0.355833 O\n0.750000 0.808367 0.144167 O\n0.250000 0.909224 0.282295 O\n0.250000 0.409224 0.217705 O\n0.750000 0.090776 0.717705 O\n0.750000 0.590776 0.782295 O\n",
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],
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"density_atomic": 0.06131946394792031,
"volume": 978.4821349866829,
"volume_molar": 9.820928580058544,
"formula_full": "Rb8 Fe8 As8 O36",
"formula_reduced": "Rb2Fe2As2O9",
"formula_anonymous": "A2B2C2D9",
"energy": -403.38878713,
"energy_per_atom": -6.7231464521666675,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.885000Z",
"spacegroup": 62
},
{
"id": "mp-1110592",
"created_at": "2022-09-04T14:42:10.000996Z",
"structure_string": "Rb2 Fe1 Au1 F6\n1.0\n6.286408 0.000000 0.000000\n3.143204 5.444189 0.000000\n3.143204 1.814730 5.132830\nRb Fe Au 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 Fe\n0.500000 0.500000 0.500000 Au\n0.221856 0.778144 0.221856 F\n0.778144 0.778144 0.221856 F\n0.778144 0.221856 0.778144 F\n0.778144 0.221856 0.221856 F\n0.221856 0.778144 0.778144 F\n0.221856 0.221856 0.778144 F\n",
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"elements": [
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"Au",
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],
"chemical_system": "Au-F-Fe-Rb",
"density": 5.083078935978184,
"density_atomic": 0.05692556653831135,
"volume": 175.66799257535578,
"volume_molar": 10.578973783154273,
"formula_full": "Rb2 Fe1 Au1 F6",
"formula_reduced": "Rb2FeAuF6",
"formula_anonymous": "ABC2D6",
"energy": -49.07464339,
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"updated_at": "2021-11-28T01:35:38.671000Z",
"spacegroup": 225
},
{
"id": "mp-1199883",
"created_at": "2022-09-04T14:43:40.087488Z",
"structure_string": "Rb8 Fe4 Cl20 O4\n1.0\n7.460862 0.000000 0.000000\n0.000000 10.478061 0.000000\n0.000000 0.000000 13.855230\nRb Fe Cl O\n8 4 20 4\ndirect\n0.173707 0.495882 0.363076 Rb\n0.326293 0.004118 0.863076 Rb\n0.826293 0.995882 0.636924 Rb\n0.673707 0.504118 0.136924 Rb\n0.826293 0.504118 0.636924 Rb\n0.673707 0.995882 0.136924 Rb\n0.173707 0.004118 0.363076 Rb\n0.326293 0.495882 0.863076 Rb\n0.237800 0.750000 0.117464 Fe\n0.262200 0.750000 0.617464 Fe\n0.762200 0.250000 0.882536 Fe\n0.737800 0.250000 0.382536 Fe\n0.924029 0.750000 0.211228 Cl\n0.575971 0.750000 0.711228 Cl\n0.075971 0.250000 0.788772 Cl\n0.424029 0.250000 0.288772 Cl\n0.400055 0.750000 0.259038 Cl\n0.099945 0.750000 0.759038 Cl\n0.599945 0.250000 0.740962 Cl\n0.900055 0.250000 0.240962 Cl\n0.464071 0.750000 0.000566 Cl\n0.035929 0.750000 0.500566 Cl\n0.535929 0.250000 0.999434 Cl\n0.964071 0.250000 0.499434 Cl\n0.193276 0.525300 0.104285 Cl\n0.306724 0.974700 0.604285 Cl\n0.806724 0.025300 0.895715 Cl\n0.693276 0.474700 0.395715 Cl\n0.806724 0.474700 0.895715 Cl\n0.693276 0.025300 0.395715 Cl\n0.193276 0.974700 0.104285 Cl\n0.306724 0.525300 0.604285 Cl\n0.008966 0.750000 0.044703 O\n0.491034 0.750000 0.544703 O\n0.991034 0.250000 0.955297 O\n0.508966 0.250000 0.455297 O\n",
"nsites": 36,
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"elements": [
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],
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"density_atomic": 0.033236771520349116,
"volume": 1083.1376921780477,
"volume_molar": 18.118910124327094,
"formula_full": "Rb8 Fe4 Cl20 O4",
"formula_reduced": "Rb2FeCl5O",
"formula_anonymous": "ABC2D5",
"energy": -138.61079359,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.635000Z",
"spacegroup": 62
},
{
"id": "mp-1113487",
"created_at": "2022-09-04T14:47:29.554526Z",
"structure_string": "Rb2 Fe1 Cu1 F6\n1.0\n5.976059 0.000000 0.000000\n2.988030 5.175419 0.000000\n2.988030 1.725140 4.879432\nRb Fe Cu 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 Fe\n0.500000 0.500000 0.500000 Cu\n0.238147 0.761853 0.238147 F\n0.761853 0.761853 0.238147 F\n0.761853 0.238147 0.761853 F\n0.761853 0.238147 0.238147 F\n0.238147 0.761853 0.761853 F\n0.238147 0.238147 0.761853 F\n",
"nsites": 10,
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"elements": [
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"Cu",
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],
"chemical_system": "Cu-F-Fe-Rb",
"density": 4.448785410624736,
"density_atomic": 0.0662628845456106,
"volume": 150.91404590327966,
"volume_molar": 9.088256270906514,
"formula_full": "Rb2 Fe1 Cu1 F6",
"formula_reduced": "Rb2FeCuF6",
"formula_anonymous": "ABC2D6",
"energy": -51.39468651999999,
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"updated_at": "2021-11-28T01:38:05.025000Z",
"spacegroup": 225
},
{
"id": "mp-1219597",
"created_at": "2022-09-04T14:44:53.072994Z",
"structure_string": "Rb2 Fe2 Cu2 F12\n1.0\n-3.552245 3.797730 5.295186\n3.552245 -3.797730 5.295186\n3.552245 3.797730 -5.295186\nRb Fe Cu F\n2 2 2 12\ndirect\n0.368186 0.618186 0.750000 Rb\n0.631814 0.381814 0.250000 Rb\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.312823 0.062823 0.250000 F\n0.931122 0.681122 0.250000 F\n0.331560 0.680572 0.255386 F\n0.925186 0.076174 0.244614 F\n0.331560 0.076174 0.650987 F\n0.925186 0.680572 0.849013 F\n0.687177 0.937177 0.750000 F\n0.068878 0.318878 0.750000 F\n0.668440 0.319428 0.744614 F\n0.074814 0.923826 0.755386 F\n0.668440 0.923826 0.349013 F\n0.074814 0.319428 0.150987 F\n",
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"elements": [
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],
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"formula_full": "Rb2 Fe2 Cu2 F12",
"formula_reduced": "RbFeCuF6",
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"updated_at": "2021-11-28T01:36:40.232000Z",
"spacegroup": 74
},
{
"id": "mp-1113778",
"created_at": "2022-09-04T14:44:23.265820Z",
"structure_string": "Rb2 Fe1 Hg1 F6\n1.0\n6.413270 0.000000 0.000000\n3.206635 5.554055 0.000000\n3.206635 1.851352 5.236413\nRb Fe Hg 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 Fe\n0.500000 0.500000 0.500000 Hg\n0.216594 0.783406 0.216594 F\n0.783406 0.783406 0.216594 F\n0.783406 0.216594 0.783406 F\n0.783406 0.216594 0.216594 F\n0.216594 0.783406 0.783406 F\n0.216594 0.216594 0.783406 F\n",
"nsites": 10,
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],
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"density": 4.819616537412913,
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"volume": 186.51922088360456,
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"formula_full": "Rb2 Fe1 Hg1 F6",
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},
{
"id": "mp-563010",
"created_at": "2022-09-04T14:45:42.462497Z",
"structure_string": "Rb2 Fe2 Mo4 O16\n1.0\n5.718559 0.000000 0.000000\n-2.859279 4.952417 7.909667\n2.859279 -4.952417 7.909667\nRb Fe Mo O\n2 2 4 16\ndirect\n0.000000 0.250000 0.250000 Rb\n0.000000 0.750000 0.750000 Rb\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.666667 0.056841 0.723508 Mo\n0.333333 0.943159 0.276492 Mo\n0.666667 0.556842 0.223509 Mo\n0.333333 0.443159 0.776491 Mo\n0.333333 0.553888 0.887221 O\n0.333333 0.053888 0.387221 O\n0.666667 0.446112 0.112779 O\n0.666667 0.946112 0.612779 O\n0.210022 0.236786 0.914005 O\n0.210022 0.736786 0.414005 O\n0.789978 0.763214 0.085995 O\n0.789978 0.263214 0.585995 O\n0.887241 0.529615 0.319593 O\n0.887241 0.029615 0.819593 O\n0.677219 0.519016 0.631775 O\n0.677219 0.019016 0.131775 O\n0.322781 0.480984 0.368225 O\n0.322781 0.980984 0.868225 O\n0.112759 0.470385 0.680407 O\n0.112759 0.970385 0.180407 O\n",
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],
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"formula_full": "Rb2 Fe2 Mo4 O16",
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"spacegroup": 147
},
{
"id": "mp-18868",
"created_at": "2022-09-04T14:43:22.725261Z",
"structure_string": "Rb1 Fe1 Mo2 O8\n1.0\n2.894198 -5.012899 0.000000\n2.894198 5.012899 0.000000\n0.000000 0.000000 7.877298\nRb Fe Mo O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.220851 Mo\n0.666667 0.333333 0.779149 Mo\n0.838564 0.161436 0.848637 O\n0.838564 0.677127 0.848637 O\n0.322873 0.161436 0.848637 O\n0.677127 0.838564 0.151363 O\n0.333333 0.666667 0.443224 O\n0.666667 0.333333 0.556776 O\n0.161436 0.322873 0.151363 O\n0.161436 0.838564 0.151363 O\n",
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"elements": [
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],
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"volume": 228.57275584413844,
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"formula_full": "Rb1 Fe1 Mo2 O8",
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},
{
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"formula_full": "Rb12 Fe4 Mo16 O60",
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"updated_at": "2021-11-28T01:34:34.740000Z",
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},
{
"id": "mp-731573",
"created_at": "2022-09-04T14:42:01.818745Z",
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},
{
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"structure_string": "Rb4 Fe2 O2 F10\n1.0\n4.144847 -4.964201 0.000000\n4.144847 4.964201 0.000000\n0.000000 0.000000 8.038682\nRb Fe O F\n4 2 2 10\ndirect\n0.041329 0.499552 0.250000 Rb\n0.958671 0.500448 0.750000 Rb\n0.499552 0.041329 0.250000 Rb\n0.500448 0.958671 0.750000 Rb\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.576220 0.576220 0.250000 O\n0.423780 0.423780 0.750000 O\n0.230806 0.230806 0.506922 F\n0.769194 0.769194 0.493078 F\n0.769194 0.769194 0.006922 F\n0.230806 0.230806 0.993078 F\n0.803482 0.196518 0.000000 F\n0.196518 0.803482 0.000000 F\n0.196518 0.803482 0.500000 F\n0.803482 0.196518 0.500000 F\n0.009134 0.009134 0.250000 F\n0.990866 0.990866 0.750000 F\n",
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{
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}
]
}