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{
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{
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{
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{
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{
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"structure_string": "Ca1 Ti2 Fe2 P6 O24\n1.0\n7.702279 -4.337111 0.000000\n7.702279 4.337111 0.000000\n5.260076 0.000000 7.104029\nCa Ti Fe P O\n1 2 2 6 24\ndirect\n0.001119 0.001119 0.001119 Ca\n0.851566 0.851566 0.851566 Ti\n0.362602 0.362602 0.362602 Ti\n0.641982 0.641982 0.641982 Fe\n0.147579 0.147579 0.147579 Fe\n0.250435 0.964296 0.538786 P\n0.964296 0.538786 0.250435 P\n0.538786 0.250435 0.964296 P\n0.458807 0.752324 0.033740 P\n0.033740 0.458807 0.752324 P\n0.752324 0.033740 0.458807 P\n0.716936 0.868228 0.487223 O\n0.487223 0.716936 0.868228 O\n0.079952 0.940516 0.727342 O\n0.868228 0.487223 0.716936 O\n0.210487 0.992315 0.375349 O\n0.418441 0.780652 0.560992 O\n0.940516 0.727342 0.079952 O\n0.780652 0.560992 0.418441 O\n0.626918 0.796685 0.996604 O\n0.560992 0.418441 0.780652 O\n0.273882 0.920403 0.061354 O\n0.996604 0.626918 0.796685 O\n0.992315 0.375349 0.210487 O\n0.727342 0.079952 0.940516 O\n0.442653 0.578255 0.214681 O\n0.375349 0.210487 0.992315 O\n0.214681 0.442653 0.578255 O\n0.061354 0.273882 0.920403 O\n0.578255 0.214681 0.442653 O\n0.796685 0.996604 0.626918 O\n0.133426 0.502570 0.289157 O\n0.920403 0.061354 0.273882 O\n0.502570 0.289157 0.133426 O\n0.289157 0.133426 0.502570 O\n",
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"id": "mp-1376317",
"created_at": "2022-09-04T14:39:10.654857Z",
"structure_string": "Rb6 P6 H8 O24\n1.0\n8.827582 0.000000 0.000000\n-2.959586 9.245255 0.000000\n-0.708601 -5.301732 8.132780\nRb P H O\n6 6 8 24\ndirect\n0.137601 0.060291 0.212333 Rb\n0.593341 0.333382 0.487575 Rb\n0.758168 0.320857 0.981752 Rb\n0.241832 0.679143 0.018248 Rb\n0.406659 0.666618 0.512425 Rb\n0.862399 0.939709 0.787667 Rb\n0.958948 0.607331 0.227974 P\n0.089038 0.303997 0.398241 P\n0.252152 0.222491 0.754226 P\n0.747848 0.777509 0.245774 P\n0.910962 0.696003 0.601759 P\n0.041052 0.392669 0.772026 P\n0.378548 0.035294 0.077353 H\n0.596928 0.065127 0.342860 H\n0.785083 0.124349 0.394436 H\n0.493463 0.087759 0.798742 H\n0.506537 0.912241 0.201258 H\n0.214917 0.875651 0.605564 H\n0.403072 0.934873 0.657140 H\n0.621452 0.964706 0.922647 H\n0.467865 0.007520 0.182732 O\n0.969793 0.196873 0.322259 O\n0.682376 0.093789 0.428668 O\n0.464848 0.439109 0.046910 O\n0.987761 0.430439 0.379870 O\n0.902686 0.598933 0.066362 O\n0.897358 0.269317 0.745599 O\n0.124026 0.193983 0.597373 O\n0.213573 0.076815 0.904114 O\n0.246975 0.390114 0.350871 O\n0.426808 0.269585 0.740558 O\n0.797746 0.619318 0.266211 O\n0.202254 0.380682 0.733789 O\n0.573192 0.730415 0.259442 O\n0.753025 0.609886 0.649129 O\n0.786427 0.923185 0.095886 O\n0.875974 0.806017 0.402627 O\n0.102642 0.730683 0.254401 O\n0.097314 0.401067 0.933638 O\n0.012239 0.569561 0.620130 O\n0.535152 0.560891 0.953090 O\n0.317624 0.906211 0.571332 O\n0.030207 0.803127 0.677741 O\n0.532135 0.992480 0.817268 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Rb",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Rb",
"density": 2.728689571477689,
"density_atomic": 0.06629075990326981,
"volume": 663.7425798739364,
"volume_molar": 9.084434646378154,
"formula_full": "Rb6 P6 H8 O24",
"formula_reduced": "Rb3P3(HO3)4",
"formula_anonymous": "A3B3C4D12",
"energy": -188.6259441,
"energy_per_atom": -4.286953275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.1379441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2354374,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.769000Z",
"spacegroup": 2
},
{
"id": "mp-1110606",
"created_at": "2022-09-04T14:39:17.580227Z",
"structure_string": "Rb2 Mn1 Ag1 F6\n1.0\n6.204030 0.000000 0.000000\n3.102015 5.372847 0.000000\n3.102015 1.790949 5.065569\nRb Mn Ag 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 Mn\n0.500000 0.500000 0.500000 Ag\n0.224849 0.775151 0.224849 F\n0.775151 0.775151 0.224849 F\n0.775151 0.224849 0.775151 F\n0.775151 0.224849 0.224849 F\n0.224849 0.775151 0.775151 F\n0.224849 0.224849 0.775151 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Mn",
"Ag",
"F"
],
"chemical_system": "Ag-F-Mn-Rb",
"density": 4.403123741487128,
"density_atomic": 0.059223408908168594,
"volume": 168.85215127528255,
"volume_molar": 10.16851422608565,
"formula_full": "Rb2 Mn1 Ag1 F6",
"formula_reduced": "Rb2MnAgF6",
"formula_anonymous": "ABC2D6",
"energy": -51.47879160000001,
"energy_per_atom": -5.1478791600000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.0387916,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.999954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.858000Z",
"spacegroup": 225
}
]
}