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{
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"structure_string": "Sr25 Cl52\n1.0\n20.448807 0.001688 14.418400\n4.085254 12.509771 24.519102\n-0.001840 0.000923 8.653637\nCl Sr\n52 25\ndirect\n0.010440 0.198766 0.251946 Cl\n0.109868 0.199954 0.750897 Cl\n0.209679 0.192991 0.275823 Cl\n0.064242 0.399970 0.758189 Cl\n0.168164 0.400081 0.242081 Cl\n0.029960 0.599571 0.752021 Cl\n0.127008 0.606991 0.240639 Cl\n0.313141 0.192814 0.759678 Cl\n0.409986 0.200141 0.249381 Cl\n0.220140 0.399882 0.499888 Cl\n0.375969 0.399872 0.241748 Cl\n0.271842 0.399934 0.757942 Cl\n0.089968 0.800274 0.249711 Cl\n0.609901 0.200161 0.249829 Cl\n0.330116 0.600046 0.249232 Cl\n0.509996 0.199666 0.750838 Cl\n0.230318 0.607078 0.723939 Cl\n0.049998 0.000313 0.249273 Cl\n0.289482 0.799813 0.252016 Cl\n0.469676 0.400822 0.748340 Cl\n0.570075 0.400109 0.249951 Cl\n0.190725 0.799459 0.750609 Cl\n0.530232 0.599635 0.250278 Cl\n0.429768 0.600364 0.749722 Cl\n0.810156 0.199743 0.251022 Cl\n0.710150 0.199456 0.751642 Cl\n0.249850 0.000544 0.248358 Cl\n0.149844 0.000257 0.748978 Cl\n0.769275 0.400541 0.249391 Cl\n0.670518 0.400187 0.747984 Cl\n0.490324 0.799178 0.251660 Cl\n0.389925 0.799891 0.750049 Cl\n0.629884 0.599954 0.750768 Cl\n0.450004 0.000334 0.249162 Cl\n0.729682 0.592922 0.276061 Cl\n0.350099 -0.000161 0.750171 Cl\n0.910002 0.199687 0.750727 Cl\n0.688158 0.800066 0.242058 Cl\n0.584031 0.800128 0.758252 Cl\n0.970036 0.399899 0.251143 Cl\n0.870032 0.399726 0.750289 Cl\n0.739860 0.800118 0.500112 Cl\n0.646859 0.007186 0.240322 Cl\n0.550014 0.999859 0.750619 Cl\n0.930040 0.600429 0.247979 Cl\n0.832992 0.593009 0.759361 Cl\n0.895758 0.800030 0.241811 Cl\n0.791836 0.799919 0.757919 Cl\n0.850132 1.000046 0.249103 Cl\n0.750321 0.007009 0.724177 Cl\n0.989964 0.800101 0.748857 Cl\n0.949560 0.001234 0.748054 Cl\n0.999940 0.999489 0.001628 Sr\n0.160197 0.200997 0.997373 Sr\n0.119372 0.400026 0.993262 Sr\n0.359765 0.200571 0.998069 Sr\n0.080173 0.599426 0.001591 Sr\n0.320237 0.400129 0.007281 Sr\n0.040873 0.803649 0.991663 Sr\n0.557975 0.203444 0.996549 Sr\n0.280185 0.598182 0.004290 Sr\n0.522697 0.400014 0.995761 Sr\n0.240212 0.803537 0.987078 Sr\n0.760327 0.202828 0.988845 Sr\n0.480000 0.600000 0.000000 Sr\n0.199673 0.997172 0.011155 Sr\n0.719788 0.396463 0.012922 Sr\n0.437303 0.799986 0.004239 Sr\n0.679815 0.601818 0.995710 Sr\n0.960060 0.200511 0.998372 Sr\n0.402025 0.996556 0.003451 Sr\n0.639763 0.799871 0.992719 Sr\n0.919127 0.396351 0.008337 Sr\n0.600235 0.999429 0.001931 Sr\n0.879827 0.600574 0.998409 Sr\n0.840628 0.799974 0.006738 Sr\n0.799803 0.999003 0.002627 Sr\n",
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"updated_at": "2021-11-28T01:35:30.871000Z",
"spacegroup": 186
},
{
"id": "mp-560786",
"created_at": "2022-09-04T14:41:52.963495Z",
"structure_string": "Nd20 S38\n1.0\n8.964343 0.000000 0.000000\n0.000000 8.964343 0.000000\n0.000000 0.000000 16.238276\nNd S\n20 38\ndirect\n0.098340 0.209243 0.127693 Nd\n0.500000 0.000000 0.635483 Nd\n0.895473 0.805372 0.647204 Nd\n0.194628 0.895473 0.352796 Nd\n0.401660 0.290757 0.372307 Nd\n0.901660 0.790757 0.127693 Nd\n0.805372 0.104527 0.352796 Nd\n0.290757 0.598340 0.627693 Nd\n0.694628 0.395473 0.147204 Nd\n0.500000 0.000000 0.135483 Nd\n0.104527 0.194628 0.647204 Nd\n0.709243 0.401660 0.627693 Nd\n0.790757 0.098340 0.872307 Nd\n0.604527 0.694628 0.852796 Nd\n0.209243 0.901660 0.872307 Nd\n0.598340 0.709243 0.372307 Nd\n0.000000 0.500000 0.364517 Nd\n0.395473 0.305372 0.852796 Nd\n0.305372 0.604527 0.147204 Nd\n0.000000 0.500000 0.864517 Nd\n0.898265 0.803115 0.311930 S\n0.000000 0.500000 0.184203 S\n0.172880 0.361113 0.499997 S\n0.299182 0.598163 0.323740 S\n0.700818 0.401837 0.323740 S\n0.280175 0.054090 0.500939 S\n0.000000 0.500000 0.684203 S\n0.780175 0.554090 0.999061 S\n0.219825 0.445910 0.999061 S\n0.945910 0.280175 0.499061 S\n0.361113 0.827120 0.500003 S\n0.500000 0.000000 0.815797 S\n0.719825 0.945910 0.500939 S\n0.799182 0.098163 0.176260 S\n0.445910 0.780175 0.000939 S\n0.138887 0.672880 0.999997 S\n0.327120 0.138887 0.000003 S\n0.101735 0.196885 0.311930 S\n0.554090 0.219825 0.000939 S\n0.500000 0.500000 0.500000 S\n0.303115 0.601735 0.811930 S\n0.401837 0.299182 0.676260 S\n0.827120 0.638887 0.499997 S\n0.098163 0.200818 0.823740 S\n0.901837 0.799182 0.823740 S\n0.054090 0.719825 0.499061 S\n0.601735 0.696885 0.188070 S\n0.598163 0.700818 0.676260 S\n0.500000 0.000000 0.315797 S\n0.861113 0.327120 0.999997 S\n0.398265 0.303115 0.188070 S\n0.638887 0.172880 0.500003 S\n0.696885 0.398265 0.811930 S\n0.000000 0.000000 0.000000 S\n0.672880 0.861113 0.000003 S\n0.803115 0.101735 0.688070 S\n0.200818 0.901837 0.176260 S\n0.196885 0.898265 0.688070 S\n",
"nsites": 58,
"nelements": 2,
"elements": [
"Nd",
"S"
],
"chemical_system": "Nd-S",
"density": 5.221635789374472,
"density_atomic": 0.04444788944662119,
"volume": 1304.8988539636725,
"volume_molar": 13.548766510572277,
"formula_full": "Nd20 S38",
"formula_reduced": "Nd10S19",
"formula_anonymous": "A10B19",
"energy": -375.97279831,
"energy_per_atom": -6.482289626034483,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"updated_at": "2021-11-28T01:35:35.133000Z",
"spacegroup": 86
}
]
}