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{
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"structure_string": "Na1 Cr1 S2 O8\n1.0\n4.051012 2.595124 -0.189636\n4.051012 -2.595124 -0.189636\n0.038166 0.000000 -7.471472\nNa Cr S O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.364758 0.364758 0.788470 S\n0.635242 0.635242 0.211530 S\n0.295989 0.295989 0.613246 O\n0.704011 0.704011 0.386754 O\n0.708129 0.238191 0.804965 O\n0.291871 0.761809 0.195035 O\n0.761809 0.291871 0.195035 O\n0.238191 0.708129 0.804965 O\n0.242035 0.242035 0.942955 O\n0.757965 0.757965 0.057045 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Cr",
"S",
"O"
],
"chemical_system": "Cr-Na-O-S",
"density": 2.8241452828778515,
"density_atomic": 0.07640597061844609,
"volume": 157.0557890027371,
"volume_molar": 7.8817672378945245,
"formula_full": "Na1 Cr1 S2 O8",
"formula_reduced": "NaCr(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -83.84907981,
"energy_per_atom": -6.9874233175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -76.35407981,
"band_gap": 2.7232,
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"is_magnetic": true,
"total_magnetization": 3.0001295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.874000Z",
"spacegroup": 12
},
{
"id": "mp-1182664",
"created_at": "2022-09-04T14:48:30.056808Z",
"structure_string": "Mg4 Be6 P6 H26 O38\n1.0\n10.314879 -0.154187 0.000000\n-5.288304 8.781794 0.000000\n0.000000 0.000000 8.445779\nMg Be P H O\n4 6 6 26 38\ndirect\n0.669259 0.328202 0.583336 Mg\n0.330741 0.671798 0.083336 Mg\n0.670163 0.335965 0.940380 Mg\n0.329837 0.664035 0.440380 Mg\n0.190908 0.095516 0.103233 Be\n0.895741 0.804612 0.106281 Be\n0.910161 0.098549 0.113145 Be\n0.809092 0.904484 0.603233 Be\n0.104259 0.195388 0.606281 Be\n0.089839 0.901451 0.613145 Be\n0.325824 0.158172 0.783503 P\n0.830522 0.682532 0.783987 P\n0.860691 0.181723 0.788449 P\n0.674176 0.841828 0.283503 P\n0.169478 0.317468 0.283987 P\n0.139309 0.818277 0.288449 P\n0.000073 0.000214 0.908015 H\n0.999927 0.999786 0.408015 H\n0.348923 0.055642 0.277937 H\n0.717053 0.636252 0.311142 H\n0.998635 0.998686 0.307757 H\n0.651077 0.944358 0.777937 H\n0.282947 0.363748 0.811142 H\n0.001365 0.001314 0.807757 H\n0.593383 0.138643 0.189230 H\n0.465383 0.387196 0.106077 H\n0.901306 0.550060 0.115311 H\n0.406617 0.861357 0.689230 H\n0.534617 0.612804 0.606077 H\n0.098694 0.449940 0.615311 H\n0.257328 0.407538 0.006517 H\n0.141282 0.585877 0.836812 H\n0.577605 0.899966 0.015830 H\n0.742672 0.592462 0.506517 H\n0.858718 0.414123 0.336812 H\n0.422395 0.100034 0.515830 H\n0.611006 0.541485 0.038233 H\n0.961221 0.457627 0.032727 H\n0.512620 0.036135 0.035156 H\n0.388994 0.458515 0.538233 H\n0.038779 0.542373 0.532727 H\n0.487380 0.963865 0.535156 H\n0.251877 0.260554 0.741598 O\n0.004072 0.776843 0.750873 O\n0.758094 0.997712 0.738722 O\n0.748123 0.739446 0.241598 O\n0.995928 0.223157 0.250873 O\n0.241906 0.002288 0.238722 O\n0.274961 0.095353 0.948782 O\n0.800233 0.714295 0.953981 O\n0.913902 0.187626 0.956407 O\n0.725039 0.904647 0.448782 O\n0.199767 0.285705 0.453981 O\n0.086098 0.812374 0.456407 O\n0.262129 0.032539 0.656317 O\n0.747971 0.732946 0.664330 O\n0.992308 0.249649 0.669077 O\n0.737871 0.967461 0.156317 O\n0.252029 0.267054 0.164330 O\n0.007692 0.750351 0.169077 O\n0.498600 0.257367 0.767261 O\n0.763194 0.509914 0.762685 O\n0.757913 0.245792 0.769889 O\n0.501400 0.742633 0.267261 O\n0.236806 0.490086 0.262685 O\n0.242087 0.754208 0.269889 O\n0.859458 0.439861 0.449631 O\n0.519245 0.131722 0.460329 O\n0.689451 0.515927 0.421708 O\n0.140542 0.560139 0.949631 O\n0.480755 0.868278 0.960329 O\n0.310549 0.484073 0.921708 O\n0.866010 0.443483 0.082055 O\n0.556866 0.142323 0.083513 O\n0.569860 0.433517 0.065982 O\n0.133990 0.556516 0.582055 O\n0.443134 0.857677 0.583513 O\n0.430140 0.566483 0.565982 O\n0.000018 0.995744 0.091807 O\n0.999982 0.004256 0.591807 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Mg",
"Be",
"P",
"H",
"O"
],
"chemical_system": "Be-H-Mg-O-P",
"density": 2.127409240819401,
"density_atomic": 0.10551881634809201,
"volume": 758.1586182325154,
"volume_molar": 5.707172396754137,
"formula_full": "Mg4 Be6 P6 H26 O38",
"formula_reduced": "Mg2Be3P3H13O19",
"formula_anonymous": "A2B3C3D13E19",
"energy": -494.81615247,
"energy_per_atom": -6.185201905875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -468.71015247,
"band_gap": 0.2069,
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"is_magnetic": true,
"total_magnetization": 1.9981857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.907000Z",
"spacegroup": 4
}
]
}