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{
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"structure_string": "Dy4 As4 Se4\n1.0\n3.914512 0.000000 0.000000\n0.000000 3.939987 0.000000\n0.000000 0.000000 17.589920\nDy As Se\n4 4 4\ndirect\n0.750000 0.729595 0.639278 Dy\n0.250000 0.270405 0.360722 Dy\n0.750000 0.770405 0.139278 Dy\n0.250000 0.229595 0.860722 Dy\n0.250000 0.714077 0.997855 As\n0.750000 0.285923 0.002145 As\n0.250000 0.785923 0.497855 As\n0.750000 0.214077 0.502145 As\n0.750000 0.731269 0.812289 Se\n0.250000 0.268731 0.187711 Se\n0.750000 0.768731 0.312289 Se\n0.250000 0.231269 0.687711 Se\n",
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{
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H\n0.647248 0.722070 0.235405 H\n0.147248 0.777930 0.264595 H\n0.352752 0.277930 0.764595 H\n0.832427 0.465568 0.703791 Rh\n0.667573 0.965568 0.203791 Rh\n0.167573 0.534432 0.296209 Rh\n0.332427 0.034432 0.796209 Rh\n0.621964 0.475486 0.574514 C\n0.878036 0.975486 0.074514 C\n0.378036 0.524514 0.425486 C\n0.121964 0.024514 0.925486 C\n0.966338 0.690471 0.781690 C\n0.533662 0.190471 0.281690 C\n0.033662 0.309529 0.218310 C\n0.466338 0.809529 0.718310 C\n0.034906 0.677480 0.697502 C\n0.465094 0.177480 0.197502 C\n0.965094 0.322520 0.302498 C\n0.534906 0.822520 0.802498 C\n0.150423 0.575775 0.808507 C\n0.349577 0.075775 0.308507 C\n0.849577 0.424225 0.191493 C\n0.650423 0.924225 0.691493 C\n0.227167 0.660119 0.873266 C\n0.272833 0.160119 0.373266 C\n0.772833 0.339881 0.126734 C\n0.727167 0.839881 0.626734 C\n0.918152 0.638794 0.915886 C\n0.581848 0.138794 0.415886 C\n0.081848 0.361206 0.084114 C\n0.418152 0.861206 0.584114 C\n0.938216 0.576508 0.957637 C\n0.561784 0.076508 0.457637 C\n0.061784 0.423492 0.042363 C\n0.438216 0.923492 0.542363 C\n0.136326 0.351023 0.619944 C\n0.363674 0.851023 0.119944 C\n0.863674 0.648977 0.380056 C\n0.636326 0.148977 0.880056 C\n0.127789 0.387751 0.553592 C\n0.372211 0.887751 0.053592 C\n0.872211 0.612249 0.446408 C\n0.627789 0.112249 0.946408 C\n0.919398 0.228796 0.569979 C\n0.580602 0.728796 0.069979 C\n0.080602 0.771204 0.430021 C\n0.419398 0.271204 0.930021 C\n0.997604 0.143538 0.552768 C\n0.502396 0.643538 0.052768 C\n0.002396 0.856462 0.447232 C\n0.497604 0.356462 0.947232 C\n0.017058 0.311393 0.750089 C\n0.482942 0.811393 0.250089 C\n0.982942 0.688607 0.249911 C\n0.517058 0.188607 0.749911 C\n0.900252 0.283469 0.786918 C\n0.599748 0.783469 0.286918 C\n0.099748 0.716531 0.213082 C\n0.400252 0.216531 0.713082 C\n",
"nsites": 252,
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"elements": [
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"P",
"H",
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],
"chemical_system": "B-C-H-P-Rh",
"density": 1.1483339593405426,
"density_atomic": 0.0975116322124056,
"volume": 2584.3070645261964,
"volume_molar": 6.1758178212853805,
"formula_full": "B32 P8 H156 Rh4 C52",
"formula_reduced": "B8P2H39RhC13",
"formula_anonymous": "AB2C8D13E39",
"energy": -1336.83883137,
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"updated_at": "2021-11-28T01:34:28.317000Z",
"spacegroup": 14
},
{
"id": "mp-559155",
"created_at": "2022-09-04T14:39:25.157183Z",
"structure_string": "Li2 Mg8 V6 O24\n1.0\n-3.479031 3.479031 9.584358\n3.479031 -3.479031 9.584358\n3.479031 3.479031 -9.584358\nLi Mg V O\n2 8 6 24\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.975247 0.475247 0.500000 Mg\n0.524753 0.024753 0.500000 Mg\n0.375000 0.367279 0.492279 Mg\n0.117279 0.625000 0.992279 Mg\n0.774753 0.774753 0.000000 Mg\n0.225247 0.225247 0.000000 Mg\n0.875000 0.882721 0.507721 Mg\n0.632721 0.125000 0.007721 Mg\n0.375000 0.774818 0.899818 V\n0.524818 0.625000 0.399818 V\n0.225182 0.125000 0.600182 V\n0.750000 0.250000 0.500000 V\n0.875000 0.475182 0.100182 V\n0.000000 0.000000 0.000000 V\n0.494016 0.257840 0.342858 O\n0.905610 0.705238 0.222381 O\n0.835018 0.992160 0.736176 O\n0.433229 0.732858 0.277619 O\n0.848842 0.505984 0.763824 O\n0.914982 0.151158 0.657142 O\n0.642077 0.328947 0.768694 O\n0.255984 0.098842 0.263824 O\n0.126616 0.357923 0.686870 O\n0.844390 0.566771 0.299629 O\n0.189747 0.921053 0.813130 O\n0.901158 0.164982 0.157142 O\n0.742160 0.085018 0.236176 O\n0.623384 0.810253 0.731306 O\n0.482858 0.683229 0.777619 O\n0.078947 0.892077 0.268694 O\n0.316771 0.094390 0.799629 O\n0.560253 0.873384 0.231306 O\n0.455238 0.155610 0.722381 O\n0.294762 0.517142 0.200371 O\n0.671053 0.439747 0.313130 O\n0.267142 0.544762 0.700371 O\n0.007840 0.744016 0.842858 O\n0.107923 0.376616 0.186870 O\n",
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"elements": [
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],
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"density": 3.2134002900476015,
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"formula_full": "Li2 Mg8 V6 O24",
"formula_reduced": "LiMg4V3O12",
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"updated_at": "2021-11-28T01:34:24.861000Z",
"spacegroup": 122
},
{
"id": "mp-975649",
"created_at": "2022-09-04T14:39:25.424806Z",
"structure_string": "Li2 Tm6\n1.0\n3.450859 -5.977064 0.000000\n3.450859 5.977064 0.000000\n0.000000 0.000000 5.455756\nLi Tm\n2 6\ndirect\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.750000 Li\n0.831862 0.168138 0.750000 Tm\n0.336276 0.168138 0.750000 Tm\n0.831862 0.663724 0.750000 Tm\n0.168138 0.831862 0.250000 Tm\n0.663724 0.831862 0.250000 Tm\n0.168138 0.336276 0.250000 Tm\n",
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"elements": [
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],
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"density": 7.580982389437272,
"density_atomic": 0.03554593411818992,
"volume": 225.06090213862632,
"volume_molar": 16.941855403142412,
"formula_full": "Li2 Tm6",
"formula_reduced": "LiTm3",
"formula_anonymous": "AB3",
"energy": -29.21961642,
"energy_per_atom": -3.6524520525,
"energy_above_hull": null,
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"energy_uncorrected": -29.21961642,
"band_gap": 0.0,
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"total_magnetization": 1.1115272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.389000Z",
"spacegroup": 194
}
]
}