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{
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"structure_string": "Gd12 Sc4 S24\n1.0\n3.846987 0.000000 0.000000\n0.000000 13.602789 0.000000\n0.000000 0.000000 16.353370\nGd Sc S\n12 4 24\ndirect\n0.000000 0.316422 0.149694 Gd\n0.000000 0.683578 0.850306 Gd\n0.500000 0.183578 0.649694 Gd\n0.500000 0.816422 0.350306 Gd\n0.000000 0.752380 0.101640 Gd\n0.000000 0.247620 0.898360 Gd\n0.500000 0.747620 0.601640 Gd\n0.500000 0.252380 0.398360 Gd\n0.000000 0.546356 0.280556 Gd\n0.000000 0.453644 0.719444 Gd\n0.500000 0.953644 0.780556 Gd\n0.500000 0.046356 0.219444 Gd\n0.000000 0.000000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.185906 0.289413 S\n0.000000 0.814094 0.710587 S\n0.500000 0.314094 0.789413 S\n0.500000 0.685906 0.210587 S\n0.000000 0.106730 0.752371 S\n0.000000 0.893270 0.247629 S\n0.500000 0.393270 0.252371 S\n0.500000 0.606730 0.747629 S\n0.000000 0.408546 0.421833 S\n0.000000 0.591454 0.578167 S\n0.500000 0.091454 0.921833 S\n0.500000 0.908546 0.078167 S\n0.000000 0.186531 0.522362 S\n0.000000 0.813469 0.477638 S\n0.500000 0.313469 0.022362 S\n0.500000 0.686531 0.977638 S\n0.000000 0.121708 0.110972 S\n0.000000 0.878292 0.889028 S\n0.500000 0.378292 0.610972 S\n0.500000 0.621708 0.389028 S\n0.000000 0.520804 0.103875 S\n0.000000 0.479196 0.896125 S\n0.500000 0.979196 0.603875 S\n0.500000 0.020804 0.396125 S\n",
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{
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{
"id": "mp-504990",
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"structure_string": "Rb4 Ce4 H8 S8 O36\n1.0\n8.908959 0.000000 0.000000\n0.000000 10.288322 0.000000\n0.000000 5.072064 9.337193\nRb Ce H S O\n4 4 8 8 36\ndirect\n0.186520 0.218541 0.306839 Rb\n0.686520 0.781459 0.193161 Rb\n0.813480 0.781459 0.693161 Rb\n0.313480 0.218541 0.806839 Rb\n0.847012 0.263515 0.970523 Ce\n0.347012 0.736485 0.529477 Ce\n0.152988 0.736485 0.029477 Ce\n0.652988 0.263515 0.470523 Ce\n0.519315 0.271326 0.064976 H\n0.019315 0.728674 0.435024 H\n0.480685 0.728674 0.935024 H\n0.980685 0.271326 0.564976 H\n0.534252 0.418249 0.920564 H\n0.034252 0.581751 0.579436 H\n0.465748 0.581751 0.079436 H\n0.965748 0.418249 0.420564 H\n0.817571 0.477405 0.114560 S\n0.317571 0.522595 0.385440 S\n0.182429 0.522595 0.885440 S\n0.682429 0.477405 0.614560 S\n0.869079 0.053514 0.823757 S\n0.369079 0.946486 0.676243 S\n0.130921 0.946486 0.176243 S\n0.630921 0.053514 0.323757 S\n0.895238 0.331924 0.163472 O\n0.395238 0.668076 0.336528 O\n0.104762 0.668076 0.836528 O\n0.604762 0.331924 0.663472 O\n0.754687 0.520354 0.970379 O\n0.254687 0.479646 0.529621 O\n0.245313 0.479646 0.029621 O\n0.745313 0.520354 0.470379 O\n0.923898 0.591510 0.109456 O\n0.423898 0.408490 0.390544 O\n0.076102 0.408490 0.890544 O\n0.576102 0.591510 0.609456 O\n0.696620 0.461480 0.218136 O\n0.196620 0.538520 0.281864 O\n0.303380 0.538520 0.781864 O\n0.803380 0.461480 0.718136 O\n0.974776 0.179697 0.787787 O\n0.474776 0.820303 0.712213 O\n0.025224 0.820303 0.212213 O\n0.525224 0.179697 0.287787 O\n0.760002 0.055126 0.930922 O\n0.260002 0.944874 0.569078 O\n0.239998 0.944874 0.069078 O\n0.739998 0.055126 0.430922 O\n0.949104 0.909025 0.887669 O\n0.449104 0.090975 0.612331 O\n0.050896 0.090975 0.112331 O\n0.550896 0.909025 0.387669 O\n0.790008 0.071428 0.693353 O\n0.290008 0.928572 0.806647 O\n0.209992 0.928572 0.306647 O\n0.709992 0.071428 0.193353 O\n0.552322 0.311438 0.964769 O\n0.052322 0.688562 0.535231 O\n0.447678 0.688562 0.035231 O\n0.947678 0.311438 0.464769 O\n",
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"formula_full": "Rb4 Ce4 H8 S8 O36",
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{
"id": "mp-1198296",
"created_at": "2022-09-04T14:42:38.017903Z",
"structure_string": "Al48 Ru4\n1.0\n9.494502 0.000000 0.000000\n0.000000 9.494502 0.000000\n0.000000 0.000000 9.494502\nAl Ru\n48 4\ndirect\n0.446585 0.197145 0.802855 Al\n0.197145 0.197145 0.553415 Al\n0.197145 0.446585 0.802855 Al\n0.446585 0.802855 0.197145 Al\n0.197145 0.802855 0.446585 Al\n0.197145 0.553415 0.197145 Al\n0.553415 0.197145 0.197145 Al\n0.802855 0.197145 0.446585 Al\n0.802855 0.446585 0.197145 Al\n0.553415 0.802855 0.802855 Al\n0.802855 0.802855 0.553415 Al\n0.802855 0.553415 0.802855 Al\n0.153055 0.153055 0.846945 Al\n0.153055 0.846945 0.153055 Al\n0.846945 0.153055 0.153055 Al\n0.846945 0.846945 0.846945 Al\n0.398958 0.398958 0.601042 Al\n0.398958 0.601042 0.398958 Al\n0.601042 0.398958 0.398958 Al\n0.601042 0.601042 0.601042 Al\n0.669829 0.669829 0.330171 Al\n0.669829 0.330171 0.669829 Al\n0.330171 0.669829 0.669829 Al\n0.330171 0.330171 0.330171 Al\n0.000000 0.000000 0.352127 Al\n0.000000 0.647873 0.000000 Al\n0.647873 0.000000 0.000000 Al\n0.000000 0.000000 0.647873 Al\n0.000000 0.352127 0.000000 Al\n0.352127 0.000000 0.000000 Al\n0.500000 0.500000 0.861656 Al\n0.500000 0.138344 0.500000 Al\n0.138344 0.500000 0.500000 Al\n0.500000 0.500000 0.138344 Al\n0.500000 0.861656 0.500000 Al\n0.861656 0.500000 0.500000 Al\n0.955978 0.695622 0.304378 Al\n0.695622 0.695622 0.044022 Al\n0.695622 0.955978 0.304378 Al\n0.955978 0.304378 0.695622 Al\n0.695622 0.304378 0.955978 Al\n0.695622 0.044022 0.695622 Al\n0.044022 0.695622 0.695622 Al\n0.304378 0.695622 0.955978 Al\n0.304378 0.955978 0.695622 Al\n0.044022 0.304378 0.304378 Al\n0.304378 0.304378 0.044022 Al\n0.304378 0.044022 0.304378 Al\n0.883010 0.883010 0.116990 Ru\n0.883010 0.116990 0.883010 Ru\n0.116990 0.883010 0.883010 Ru\n0.116990 0.116990 0.116990 Ru\n",
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{
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{
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"structure_string": "Pm8 Mg4 Se16\n1.0\n6.938557 0.000000 0.000000\n0.000000 8.493157 0.000000\n0.000000 0.000000 14.524065\nPm Mg Se\n8 4 16\ndirect\n0.500000 0.000000 0.000000 Pm\n0.000000 0.000000 0.500000 Pm\n0.000000 0.500000 0.500000 Pm\n0.500000 0.500000 0.000000 Pm\n0.001419 0.750000 0.233517 Pm\n0.998581 0.250000 0.766483 Pm\n0.501419 0.250000 0.266483 Pm\n0.498581 0.750000 0.733517 Pm\n0.918078 0.250000 0.092423 Mg\n0.081922 0.750000 0.907577 Mg\n0.418078 0.750000 0.407577 Mg\n0.581922 0.250000 0.592423 Mg\n0.745184 0.011590 0.168737 Se\n0.254816 0.988410 0.831263 Se\n0.245184 0.988410 0.331263 Se\n0.754816 0.011590 0.668737 Se\n0.754816 0.488410 0.668737 Se\n0.245184 0.511590 0.331263 Se\n0.254816 0.511590 0.831263 Se\n0.745184 0.488410 0.168737 Se\n0.245874 0.750000 0.069872 Se\n0.754126 0.250000 0.930128 Se\n0.745874 0.250000 0.430128 Se\n0.254126 0.750000 0.569872 Se\n0.284462 0.250000 0.091962 Se\n0.715538 0.750000 0.908038 Se\n0.784462 0.750000 0.408038 Se\n0.215538 0.250000 0.591962 Se\n",
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{
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"id": "mp-1020896",
"created_at": "2022-09-04T14:43:41.545566Z",
"structure_string": "Rb8 Ge6 B12 O34\n1.0\n3.537514 6.027420 0.000000\n-3.537514 6.027420 0.000000\n0.000000 5.033785 20.071912\nRb Ge B O\n8 6 12 34\ndirect\n0.652143 0.313492 0.921437 Rb\n0.313492 0.652143 0.421437 Rb\n0.935910 0.446812 0.158720 Rb\n0.446812 0.935910 0.658720 Rb\n0.122765 0.659977 0.607101 Rb\n0.659977 0.122765 0.107101 Rb\n0.421921 0.940168 0.843904 Rb\n0.940168 0.421921 0.343904 Rb\n0.957654 0.642182 0.962905 Ge\n0.642182 0.957654 0.462905 Ge\n0.088605 0.631956 0.804008 Ge\n0.631956 0.088605 0.304008 Ge\n0.289617 0.738365 0.134495 Ge\n0.738365 0.289617 0.634495 Ge\n0.083419 0.943124 0.249614 B\n0.943124 0.083419 0.749614 B\n0.362587 0.552178 0.263121 B\n0.552178 0.362587 0.763121 B\n0.510725 0.874224 0.021394 B\n0.874224 0.510725 0.521394 B\n0.229684 0.782585 0.003388 B\n0.782585 0.229684 0.503388 B\n0.855715 0.464916 0.756677 B\n0.464916 0.855715 0.256677 B\n0.134690 0.176390 0.006791 B\n0.176390 0.134690 0.506791 B\n0.185961 0.682051 0.073213 O\n0.682051 0.185961 0.573213 O\n0.405556 0.351322 0.311746 O\n0.351322 0.405556 0.811746 O\n0.918609 0.631458 0.750309 O\n0.631458 0.918609 0.250309 O\n0.513613 0.792876 0.095062 O\n0.792876 0.513613 0.595062 O\n0.388543 0.498731 0.194084 O\n0.498731 0.388543 0.694084 O\n0.070172 0.959476 0.176152 O\n0.959476 0.070172 0.676152 O\n0.873451 0.114636 0.279115 O\n0.114636 0.873451 0.779115 O\n0.925083 0.615718 0.882218 O\n0.615718 0.925083 0.382218 O\n0.721654 0.142518 0.784079 O\n0.142518 0.721654 0.284079 O\n0.454629 0.752054 0.986498 O\n0.752054 0.454629 0.486498 O\n0.068183 0.029539 0.998020 O\n0.029539 0.068183 0.498020 O\n0.346380 0.118513 0.014261 O\n0.118513 0.346380 0.514261 O\n0.632842 0.531205 0.763588 O\n0.531205 0.632842 0.263588 O\n0.251776 0.014923 0.253878 O\n0.014923 0.251776 0.753878 O\n0.967583 0.394795 0.011818 O\n0.394795 0.967583 0.511818 O\n0.725770 0.868891 0.994389 O\n0.868891 0.725770 0.494389 O\n0.193201 0.678624 0.954784 O\n0.678624 0.193201 0.454784 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Rb",
"Ge",
"B",
"O"
],
"chemical_system": "B-Ge-O-Rb",
"density": 3.478982393240664,
"density_atomic": 0.07009755794943988,
"volume": 855.9499325679352,
"volume_molar": 8.591084962394358,
"formula_full": "Rb8 Ge6 B12 O34",
"formula_reduced": "Rb4Ge3B6O17",
"formula_anonymous": "A3B4C6D17",
"energy": -437.61225892,
"energy_per_atom": -7.293537648666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -414.25425892,
"band_gap": 4.401199999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001847,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.473000Z",
"spacegroup": 9
}
]
}