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{
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{
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{
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{
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{
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{
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{
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{
"id": "mp-1210480",
"created_at": "2022-09-04T14:46:16.969727Z",
"structure_string": "Rb18 Pr6 Cl36 O12\n1.0\n6.154699 -10.660251 0.000000\n6.154699 10.660251 0.000000\n0.000000 0.000000 16.919105\nRb Pr Cl O\n18 6 36 12\ndirect\n0.666667 0.333333 0.888695 Rb\n0.333333 0.666667 0.111305 Rb\n0.333333 0.666667 0.388695 Rb\n0.666667 0.333333 0.611305 Rb\n0.554842 0.934446 0.882731 Rb\n0.445158 0.065554 0.117269 Rb\n0.379604 0.445158 0.882731 Rb\n0.445158 0.065554 0.382731 Rb\n0.620396 0.554842 0.117269 Rb\n0.554842 0.934446 0.617269 Rb\n0.065554 0.620396 0.882731 Rb\n0.620396 0.554842 0.382731 Rb\n0.934446 0.379604 0.117269 Rb\n0.379604 0.445158 0.617269 Rb\n0.934446 0.379604 0.382731 Rb\n0.065554 0.620396 0.617269 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.970001 0.199140 0.750000 Pr\n0.029999 0.800860 0.250000 Pr\n0.229140 0.029999 0.750000 Pr\n0.770860 0.970001 0.250000 Pr\n0.800860 0.770860 0.750000 Pr\n0.199140 0.229140 0.250000 Pr\n0.826072 0.975481 0.847519 Cl\n0.173928 0.024519 0.152481 Cl\n0.149409 0.173928 0.847519 Cl\n0.173928 0.024519 0.347519 Cl\n0.850591 0.826072 0.152481 Cl\n0.826072 0.975481 0.652481 Cl\n0.024519 0.850591 0.847519 Cl\n0.850591 0.826072 0.347519 Cl\n0.975481 0.149409 0.152481 Cl\n0.149409 0.173928 0.652481 Cl\n0.975481 0.149409 0.347519 Cl\n0.024519 0.850591 0.652481 Cl\n0.578829 0.703384 0.967537 Cl\n0.421171 0.296616 0.032463 Cl\n0.124555 0.421171 0.967537 Cl\n0.421171 0.296616 0.467537 Cl\n0.875445 0.578829 0.032463 Cl\n0.578829 0.703384 0.532463 Cl\n0.296616 0.875445 0.967537 Cl\n0.875445 0.578829 0.467537 Cl\n0.703384 0.124555 0.032463 Cl\n0.124555 0.421171 0.532463 Cl\n0.703384 0.124555 0.467537 Cl\n0.296616 0.875445 0.532463 Cl\n0.728256 0.178861 0.750000 Cl\n0.271744 0.821139 0.250000 Cl\n0.450605 0.271744 0.750000 Cl\n0.549395 0.728256 0.250000 Cl\n0.821139 0.549395 0.750000 Cl\n0.178861 0.450605 0.250000 Cl\n0.534705 0.681245 0.750000 Cl\n0.465295 0.318755 0.250000 Cl\n0.146540 0.465295 0.750000 Cl\n0.853460 0.534705 0.250000 Cl\n0.318755 0.853460 0.750000 Cl\n0.681245 0.146540 0.250000 Cl\n0.980929 0.344514 0.854167 O\n0.019071 0.655486 0.145833 O\n0.363586 0.019071 0.854167 O\n0.019071 0.655486 0.354167 O\n0.636414 0.980929 0.145833 O\n0.980929 0.344514 0.645833 O\n0.655486 0.636414 0.854167 O\n0.636414 0.980929 0.354167 O\n0.344514 0.363586 0.145833 O\n0.363586 0.019071 0.645833 O\n0.344514 0.363586 0.354167 O\n0.655486 0.636414 0.645833 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Rb",
"Pr",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pr-Rb",
"density": 2.8811945536140247,
"density_atomic": 0.032430292545356364,
"volume": 2220.146484935411,
"volume_molar": 18.56949255569481,
"formula_full": "Rb18 Pr6 Cl36 O12",
"formula_reduced": "Rb3Pr(Cl3O)2",
"formula_anonymous": "AB2C3D6",
"energy": -281.07694932000004,
"energy_per_atom": -3.9038465183333337,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.83294932,
"band_gap": 1.2152,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.4055479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.920000Z",
"spacegroup": 176
},
{
"id": "mp-1200188",
"created_at": "2022-09-04T14:46:16.609378Z",
"structure_string": "Re4 Ir4 Br24 N20 Cl4\n1.0\n8.378741 0.000000 0.000000\n0.100105 11.430909 0.000000\n0.245663 3.875395 15.640261\nRe Ir Br N Cl\n4 4 24 20 4\ndirect\n0.757895 0.216014 0.858639 Re\n0.242105 0.783986 0.141361 Re\n0.754430 0.198950 0.363083 Re\n0.245570 0.801050 0.636917 Re\n0.731305 0.728903 0.865383 Ir\n0.268695 0.271097 0.134617 Ir\n0.729650 0.716664 0.381150 Ir\n0.270350 0.283336 0.618850 Ir\n0.752559 0.021905 0.972671 Br\n0.247441 0.978095 0.027329 Br\n0.775115 0.333010 0.964497 Br\n0.224885 0.666990 0.035503 Br\n0.466885 0.223787 0.862609 Br\n0.533115 0.776213 0.137391 Br\n0.743199 0.090765 0.752327 Br\n0.256801 0.909235 0.247673 Br\n0.048408 0.202917 0.850243 Br\n0.951592 0.797083 0.149757 Br\n0.759927 0.399365 0.741606 Br\n0.240073 0.600635 0.258394 Br\n0.973105 0.338334 0.361464 Br\n0.026895 0.661666 0.638536 Br\n0.738790 0.155294 0.518564 Br\n0.261210 0.844706 0.481436 Br\n0.551308 0.355644 0.352947 Br\n0.448692 0.644356 0.647053 Br\n0.770527 0.244068 0.203878 Br\n0.229473 0.755932 0.796122 Br\n0.950951 0.033232 0.370635 Br\n0.049049 0.966768 0.629365 Br\n0.543635 0.049667 0.360695 Br\n0.456365 0.950333 0.639305 Br\n0.717362 0.792052 0.757098 N\n0.282638 0.207948 0.242902 N\n0.540486 0.772849 0.917668 N\n0.459514 0.227151 0.082332 N\n0.630980 0.568159 0.876016 N\n0.369020 0.431841 0.123984 N\n0.935983 0.624596 0.862494 N\n0.064017 0.375404 0.137506 N\n0.869134 0.827444 0.909439 N\n0.130866 0.172556 0.090561 N\n0.756206 0.855129 0.308301 N\n0.243794 0.144871 0.691699 N\n0.755780 0.601577 0.317080 N\n0.244220 0.398423 0.682920 N\n0.511538 0.702569 0.406416 N\n0.488462 0.297431 0.593584 N\n0.767524 0.762618 0.490546 N\n0.232476 0.237382 0.509454 N\n0.977125 0.671060 0.403851 N\n0.022875 0.328940 0.596149 N\n0.772773 0.615516 0.026627 Cl\n0.227227 0.384484 0.973373 Cl\n0.730978 0.515278 0.498148 Cl\n0.269022 0.484722 0.501852 Cl\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Re",
"Ir",
"Br",
"N",
"Cl"
],
"chemical_system": "Br-Cl-Ir-N-Re",
"density": 4.2715222540768885,
"density_atomic": 0.037383890637549363,
"volume": 1497.9714268624605,
"volume_molar": 16.108919262542468,
"formula_full": "Re4 Ir4 Br24 N20 Cl4",
"formula_reduced": "ReIrBr6N5Cl",
"formula_anonymous": "ABCD5E6",
"energy": -242.90291673,
"energy_per_atom": -4.337552084464286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.22691673,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.4232768,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.811000Z",
"spacegroup": 2
}
]
}