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"structure_string": "Rb8 V8 P8 H8 O48\n1.0\n6.866728 0.000000 0.000000\n0.000000 9.499696 0.000000\n0.000000 0.000000 17.924437\nRb V P H O\n8 8 8 8 48\ndirect\n0.727203 0.190672 0.397549 Rb\n0.227203 0.309328 0.602451 Rb\n0.272797 0.690672 0.102451 Rb\n0.772797 0.809328 0.897549 Rb\n0.272797 0.809328 0.602451 Rb\n0.772797 0.690672 0.397549 Rb\n0.727203 0.309328 0.897549 Rb\n0.227203 0.190672 0.102451 Rb\n0.475465 0.452026 0.256403 V\n0.975465 0.047974 0.743597 V\n0.524535 0.952026 0.243597 V\n0.024535 0.547974 0.756403 V\n0.524535 0.547974 0.743597 V\n0.024535 0.952026 0.256403 V\n0.475465 0.047974 0.756403 V\n0.975465 0.452026 0.243597 V\n0.204811 0.387972 0.400129 P\n0.704811 0.112028 0.599871 P\n0.795189 0.887972 0.099871 P\n0.295189 0.612028 0.900129 P\n0.795189 0.612028 0.599871 P\n0.295189 0.887972 0.400129 P\n0.204811 0.112028 0.900129 P\n0.704811 0.387972 0.099871 P\n0.281352 0.600288 0.448591 H\n0.781352 0.899712 0.551409 H\n0.718648 0.100288 0.051409 H\n0.218648 0.399712 0.948591 H\n0.718648 0.399712 0.551409 H\n0.218648 0.100288 0.448591 H\n0.281352 0.899712 0.948591 H\n0.781352 0.600288 0.051409 H\n0.150820 0.252258 0.438928 O\n0.650820 0.247742 0.561072 O\n0.849180 0.752258 0.061072 O\n0.349180 0.747742 0.938928 O\n0.849180 0.747742 0.561072 O\n0.349180 0.752258 0.438928 O\n0.150820 0.247742 0.938928 O\n0.650820 0.252258 0.061072 O\n0.395181 0.375220 0.352723 O\n0.895181 0.124780 0.647277 O\n0.604819 0.875220 0.147277 O\n0.104819 0.624780 0.852723 O\n0.604819 0.624780 0.647277 O\n0.104819 0.875220 0.352723 O\n0.395181 0.124780 0.852723 O\n0.895181 0.375220 0.147277 O\n0.242260 0.499932 0.464110 O\n0.742260 0.000068 0.535890 O\n0.757740 0.999932 0.035890 O\n0.257740 0.500068 0.964110 O\n0.757740 0.500068 0.535890 O\n0.257740 0.999932 0.464110 O\n0.242260 0.000068 0.964110 O\n0.742260 0.499932 0.035890 O\n0.035817 0.445837 0.350751 O\n0.535817 0.054163 0.649249 O\n0.964183 0.945837 0.149249 O\n0.464183 0.554163 0.850751 O\n0.964183 0.554163 0.649249 O\n0.464183 0.945837 0.350751 O\n0.035817 0.054163 0.850751 O\n0.535817 0.445837 0.149249 O\n0.721396 0.400776 0.276077 O\n0.221396 0.099224 0.723923 O\n0.278604 0.900776 0.223923 O\n0.778604 0.599224 0.776077 O\n0.278604 0.599224 0.723923 O\n0.778604 0.900776 0.276077 O\n0.721396 0.099224 0.776077 O\n0.221396 0.400776 0.223923 O\n0.466614 0.621299 0.270436 O\n0.966614 0.878701 0.729564 O\n0.533386 0.121299 0.229564 O\n0.033386 0.378701 0.770436 O\n0.533386 0.378701 0.729564 O\n0.033386 0.121299 0.270436 O\n0.466614 0.878701 0.770436 O\n0.966614 0.621299 0.229564 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Rb",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Rb-V",
"density": 3.0038259566411427,
"density_atomic": 0.0684202900699707,
"volume": 1169.2438006063287,
"volume_molar": 8.801688437510856,
"formula_full": "Rb8 V8 P8 H8 O48",
"formula_reduced": "RbVPHO6",
"formula_anonymous": "ABCDE6",
"energy": -579.1014024,
"energy_per_atom": -7.23876753,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -532.5254024,
"band_gap": 2.4143,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.006000Z",
"spacegroup": 61
},
{
"id": "mp-1518460",
"created_at": "2022-09-04T14:41:35.427132Z",
"structure_string": "Ba2 Nd2 Eu2 Nb2 O12\n1.0\n6.051590 0.013842 0.018253\n0.017278 6.111222 -0.028276\n0.030073 -0.035915 8.600799\nBa Nd Eu Nb O\n2 2 2 2 12\ndirect\n0.992180 0.031616 0.249986 Ba\n0.007820 0.968384 0.750014 Ba\n0.500000 -0.000000 -0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.508145 0.539575 0.251586 Eu\n0.491855 0.460425 0.748414 Eu\n0.000000 0.500000 -0.000000 Nb\n0.500000 -0.000000 0.500000 Nb\n0.195176 0.233281 0.958123 O\n0.314317 0.723634 0.544358 O\n0.804824 0.766719 0.041877 O\n0.685683 0.276366 0.455642 O\n0.272506 0.689381 0.954196 O\n0.234457 0.198348 0.539291 O\n0.727494 0.310619 0.045804 O\n0.765543 0.801652 0.460709 O\n0.430068 0.970839 0.268930 O\n0.090983 0.488752 0.230331 O\n0.569932 0.029161 0.731070 O\n0.909017 0.511248 0.769669 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Nd",
"Eu",
"Nb",
"O"
],
"chemical_system": "Ba-Eu-Nb-Nd-O",
"density": 6.499098196982975,
"density_atomic": 0.06287955388557373,
"volume": 318.0684143592269,
"volume_molar": 9.577263812906347,
"formula_full": "Ba2 Nd2 Eu2 Nb2 O12",
"formula_reduced": "BaNdEuNbO6",
"formula_anonymous": "ABCDE6",
"energy": -180.59722321000004,
"energy_per_atom": -9.029861160500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.35322321,
"band_gap": 0.1223,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9999907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.784000Z",
"spacegroup": 2
}
]
}