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"structure_string": "Rb8 Mo42 S50\n1.0\n9.314710 -0.030792 27.010872\n4.501115 8.155044 27.010872\n-0.052364 -0.030792 28.571809\nRb Mo S\n8 42 50\ndirect\n0.100850 0.100850 0.100850 Rb\n0.660134 0.660134 0.660134 Rb\n0.839866 0.839866 0.839866 Rb\n0.899150 0.899150 0.899150 Rb\n0.399150 0.399150 0.399150 Rb\n0.160134 0.160134 0.160134 Rb\n0.339866 0.339866 0.339866 Rb\n0.600850 0.600850 0.600850 Rb\n0.480659 0.610281 0.288317 Mo\n0.389719 0.711683 0.519341 Mo\n0.889719 0.019341 0.211683 Mo\n0.711683 0.519341 0.389719 Mo\n0.331332 0.659281 0.470372 Mo\n0.085460 0.414540 0.250000 Mo\n0.250000 0.085460 0.414540 Mo\n0.980659 0.788317 0.110281 Mo\n0.110281 0.980659 0.788317 Mo\n0.659281 0.470372 0.331332 Mo\n0.054871 0.230801 0.382434 Mo\n0.831332 0.970372 0.159281 Mo\n0.159281 0.831332 0.970372 Mo\n0.519341 0.389719 0.711683 Mo\n0.117566 0.269199 0.445129 Mo\n0.269199 0.445129 0.117566 Mo\n0.288317 0.480659 0.610281 Mo\n0.414540 0.250000 0.085460 Mo\n0.019341 0.211683 0.889719 Mo\n0.470372 0.331332 0.659281 Mo\n0.945129 0.769199 0.617566 Mo\n0.554871 0.882434 0.730801 Mo\n0.750000 0.914540 0.585460 Mo\n0.668668 0.340719 0.529628 Mo\n0.610281 0.288317 0.480659 Mo\n0.617566 0.945129 0.769199 Mo\n0.730801 0.554871 0.882434 Mo\n0.882434 0.730801 0.554871 Mo\n0.585460 0.750000 0.914540 Mo\n0.914540 0.585460 0.750000 Mo\n0.788317 0.110281 0.980659 Mo\n0.970372 0.159281 0.831332 Mo\n0.340719 0.529628 0.668668 Mo\n0.029628 0.840719 0.168668 Mo\n0.382434 0.054871 0.230801 Mo\n0.529628 0.668668 0.340719 Mo\n0.769199 0.617566 0.945129 Mo\n0.168668 0.029628 0.840719 Mo\n0.445129 0.117566 0.269199 Mo\n0.230801 0.382434 0.054871 Mo\n0.211683 0.889719 0.019341 Mo\n0.840719 0.168668 0.029628 Mo\n0.828815 0.483464 0.228382 S\n0.437742 0.437742 0.437742 S\n0.728382 0.983464 0.328815 S\n0.209021 0.936713 0.530470 S\n0.983464 0.328815 0.728382 S\n0.320218 0.073843 0.719466 S\n0.969530 0.563287 0.290979 S\n0.671185 0.271618 0.016536 S\n0.062258 0.062258 0.062258 S\n0.299289 0.299289 0.299289 S\n0.550346 0.949654 0.250000 S\n0.573843 0.820218 0.219466 S\n0.530470 0.209021 0.936713 S\n0.030470 0.436713 0.709021 S\n0.719466 0.320218 0.073843 S\n0.949654 0.250000 0.550346 S\n0.063287 0.469530 0.790979 S\n0.200711 0.200711 0.200711 S\n0.469530 0.790979 0.063287 S\n0.937742 0.937742 0.937742 S\n0.290979 0.969530 0.563287 S\n0.426157 0.179782 0.780534 S\n0.179782 0.780534 0.426157 S\n0.709021 0.030470 0.436713 S\n0.449654 0.050346 0.750000 S\n0.171185 0.516536 0.771618 S\n0.936713 0.530470 0.209021 S\n0.820218 0.219466 0.573843 S\n0.328815 0.728382 0.983464 S\n0.483464 0.228382 0.828815 S\n0.790979 0.063287 0.469530 S\n0.780534 0.426157 0.179782 S\n0.250000 0.550346 0.949654 S\n0.516536 0.771618 0.171185 S\n0.562258 0.562258 0.562258 S\n0.771618 0.171185 0.516536 S\n0.926157 0.280534 0.679782 S\n0.750000 0.449654 0.050346 S\n0.050346 0.750000 0.449654 S\n0.219466 0.573843 0.820218 S\n0.799289 0.799289 0.799289 S\n0.271618 0.016536 0.671185 S\n0.073843 0.719466 0.320218 S\n0.436713 0.709021 0.030470 S\n0.700711 0.700711 0.700711 S\n0.563287 0.290979 0.969530 S\n0.280534 0.679782 0.926157 S\n0.228382 0.828815 0.483464 S\n0.016536 0.671185 0.271618 S\n0.679782 0.926157 0.280534 S\n",
"nsites": 100,
"nelements": 3,
"elements": [
"Rb",
"Mo",
"S"
],
"chemical_system": "Mo-Rb-S",
"density": 4.789580841489149,
"density_atomic": 0.045663984883104386,
"volume": 2189.909624751121,
"volume_molar": 13.18794401193003,
"formula_full": "Rb8 Mo42 S50",
"formula_reduced": "Rb4Mo21S25",
"formula_anonymous": "A4B21C25",
"energy": -772.4723917599999,
"energy_per_atom": -7.7247239175999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -747.32239176,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049691,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.732000Z",
"spacegroup": 167
},
{
"id": "mp-580799",
"created_at": "2022-09-04T14:46:38.922952Z",
"structure_string": "Rb8 Mo42 Se48\n1.0\n9.538285 -0.051741 28.437582\n4.599203 8.356367 28.437582\n-0.088083 -0.051742 29.994454\nRb Mo Se\n8 42 48\ndirect\n0.343046 0.343046 0.343046 Rb\n0.107020 0.107020 0.107020 Rb\n0.467217 0.467217 0.467217 Rb\n0.892980 0.892980 0.892980 Rb\n0.412997 0.412997 0.412997 Rb\n0.587003 0.587003 0.587003 Rb\n0.656954 0.656954 0.656954 Rb\n0.532783 0.532783 0.532783 Rb\n0.153776 0.028912 0.342246 Mo\n0.205711 0.017574 0.893462 Mo\n0.153828 0.972026 0.836428 Mo\n0.207741 0.078469 0.393283 Mo\n0.731242 0.597843 0.914739 Mo\n0.868617 0.554339 0.742963 Mo\n0.649057 0.965888 0.782233 Mo\n0.965888 0.782233 0.649057 Mo\n0.792259 0.921531 0.606717 Mo\n0.027974 0.163572 0.846172 Mo\n0.393283 0.207741 0.078469 Mo\n0.921531 0.606717 0.792259 Mo\n0.554339 0.742963 0.868617 Mo\n0.597843 0.914739 0.731242 Mo\n0.131383 0.445661 0.257037 Mo\n0.982425 0.106538 0.794289 Mo\n0.742963 0.868617 0.554339 Mo\n0.914739 0.731242 0.597843 Mo\n0.657754 0.846224 0.971088 Mo\n0.846224 0.971088 0.657754 Mo\n0.794289 0.982425 0.106538 Mo\n0.971088 0.657754 0.846224 Mo\n0.078469 0.393283 0.207741 Mo\n0.257037 0.131383 0.445661 Mo\n0.972026 0.836428 0.153828 Mo\n0.028912 0.342246 0.153776 Mo\n0.342246 0.153776 0.028912 Mo\n0.893462 0.205711 0.017574 Mo\n0.782233 0.649057 0.965888 Mo\n0.085261 0.268758 0.402157 Mo\n0.268758 0.402157 0.085261 Mo\n0.445661 0.257037 0.131383 Mo\n0.606717 0.792259 0.921531 Mo\n0.350943 0.034112 0.217767 Mo\n0.217767 0.350943 0.034112 Mo\n0.106538 0.794289 0.982425 Mo\n0.034112 0.217767 0.350943 Mo\n0.163572 0.846172 0.027974 Mo\n0.402157 0.085261 0.268758 Mo\n0.017574 0.893462 0.205711 Mo\n0.836428 0.153828 0.972026 Mo\n0.846172 0.027974 0.163572 Mo\n0.264603 0.518718 0.896238 Se\n0.300944 0.300944 0.300944 Se\n0.673440 0.291274 0.925215 Se\n0.103762 0.735397 0.481282 Se\n0.896238 0.264603 0.518718 Se\n0.326560 0.708726 0.074785 Se\n0.565319 0.948212 0.314808 Se\n0.577490 0.218236 0.961229 Se\n0.422510 0.781764 0.038771 Se\n0.848742 0.215836 0.466049 Se\n0.314808 0.565319 0.948212 Se\n0.720909 0.337042 0.982077 Se\n0.525967 0.166284 0.909814 Se\n0.781764 0.038771 0.422510 Se\n0.925215 0.673440 0.291274 Se\n0.215836 0.466049 0.848742 Se\n0.685192 0.434681 0.051788 Se\n0.533951 0.151258 0.784164 Se\n0.961229 0.577490 0.218236 Se\n0.847972 0.847972 0.847972 Se\n0.474033 0.833716 0.090186 Se\n0.074785 0.326560 0.708726 Se\n0.038771 0.422510 0.781764 Se\n0.481282 0.103762 0.735397 Se\n0.938133 0.938133 0.938133 Se\n0.735397 0.481282 0.103762 Se\n0.699056 0.699056 0.699056 Se\n0.017923 0.279091 0.662958 Se\n0.151258 0.784164 0.533951 Se\n0.061867 0.061867 0.061867 Se\n0.833716 0.090186 0.474033 Se\n0.948212 0.314808 0.565319 Se\n0.152028 0.152028 0.152028 Se\n0.982077 0.720909 0.337042 Se\n0.909814 0.525967 0.166284 Se\n0.518718 0.896238 0.264603 Se\n0.279091 0.662958 0.017923 Se\n0.662958 0.017923 0.279091 Se\n0.291274 0.925215 0.673440 Se\n0.466049 0.848742 0.215836 Se\n0.051788 0.685192 0.434681 Se\n0.708726 0.074785 0.326560 Se\n0.090186 0.474033 0.833716 Se\n0.337042 0.982077 0.720909 Se\n0.434681 0.051788 0.685192 Se\n0.784164 0.533951 0.151258 Se\n0.166284 0.909814 0.525967 Se\n0.218236 0.961229 0.577490 Se\n",
"nsites": 98,
"nelements": 3,
"elements": [
"Rb",
"Mo",
"Se"
],
"chemical_system": "Mo-Rb-Se",
"density": 5.819859780260983,
"density_atomic": 0.04039260619034321,
"volume": 2426.1866030181823,
"volume_molar": 14.909017585103811,
"formula_full": "Rb8 Mo42 Se48",
"formula_reduced": "Rb4(Mo7Se8)3",
"formula_anonymous": "A4B21C24",
"energy": -716.8235766199999,
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"energy_uncorrected": -694.16757662,
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"updated_at": "2021-11-28T01:37:45.361000Z",
"spacegroup": 148
}
]
}