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"structure_string": "Sr2 Cu2 H12 O10\n1.0\n0.000000 5.381226 0.028770\n6.236875 0.000000 0.000000\n0.000000 -2.439372 -7.563556\nSr Cu H O\n2 2 12 10\ndirect\n0.000001 0.453929 0.750000 Sr\n0.000000 0.546072 0.250000 Sr\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.628584 0.046098 0.607394 H\n0.628583 0.953903 0.107394 H\n0.651942 0.268956 0.964087 H\n0.348059 0.731044 0.035913 H\n0.432563 0.288293 0.143754 H\n0.371418 0.953903 0.392607 H\n0.567439 0.288293 0.356246 H\n0.651942 0.731044 0.464087 H\n0.432563 0.711708 0.643755 H\n0.567439 0.711708 0.856246 H\n0.371418 0.046098 0.892607 H\n0.348060 0.268956 0.535914 H\n0.157268 0.280349 0.505551 O\n0.714393 0.844697 0.056704 O\n0.500001 0.383052 0.250000 O\n0.842733 0.280349 0.994450 O\n0.842733 0.719652 0.494450 O\n0.157268 0.719652 0.005550 O\n0.285608 0.844697 0.443296 O\n0.500001 0.616949 0.750000 O\n0.285608 0.155304 0.943297 O\n0.714393 0.155304 0.556704 O\n",
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"structure_string": "Si2 H12 N4 F8\n1.0\n4.968381 0.000000 -0.533674\n0.000000 7.159268 0.000000\n-0.349797 0.000000 6.546509\nSi H N F\n2 12 4 8\ndirect\n-0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.229830 0.830011 0.310025 H\n0.770170 0.169990 0.689976 H\n0.229829 0.669990 0.810025 H\n0.208677 0.060415 0.357381 H\n0.791323 0.560415 0.142620 H\n0.770170 0.330011 0.189976 H\n0.208677 0.439585 0.857381 H\n0.443516 0.980690 0.223293 H\n0.556484 0.480690 0.276707 H\n0.556484 0.019310 0.776707 H\n0.443515 0.519311 0.723293 H\n0.791322 0.939585 0.642620 H\n0.246967 0.962117 0.250268 N\n0.753033 0.462117 0.249733 N\n0.246966 0.537884 0.750268 N\n0.753032 0.037884 0.749733 N\n0.243854 0.571122 0.358610 F\n0.113921 0.274797 0.497534 F\n0.886079 0.774798 0.002466 F\n0.886079 0.725203 0.502466 F\n0.113920 0.225203 0.997534 F\n0.756145 0.428878 0.641391 F\n0.243854 0.928878 0.858610 F\n0.756145 0.071122 0.141391 F\n",
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"structure_string": "Cr10 S16\n1.0\n0.000000 6.684612 0.000000\n-0.084250 0.000000 10.909731\n5.653279 -3.342306 -0.124827\nCr S\n10 16\ndirect\n0.000003 -0.000001 0.000005 Cr\n0.957536 0.247355 0.500863 Cr\n0.042463 0.752647 0.499135 Cr\n0.456671 0.752647 0.499135 Cr\n0.524472 0.234232 0.048946 Cr\n0.543326 0.247355 0.500863 Cr\n0.976994 0.257437 0.953991 Cr\n0.023004 0.742560 0.046008 Cr\n0.500000 0.500000 0.000001 Cr\n0.475526 0.765770 0.951053 Cr\n0.662887 0.627346 0.828750 S\n0.835597 0.878012 0.168726 S\n0.666872 0.121986 0.831273 S\n0.164400 0.121986 0.831273 S\n0.337108 0.372654 0.171249 S\n0.834141 0.372654 0.171249 S\n0.165860 0.627346 0.828750 S\n0.172494 0.608152 0.344988 S\n0.674581 0.102305 0.349163 S\n0.341395 0.348088 0.682792 S\n0.658607 0.651909 0.317214 S\n0.333129 0.878012 0.168726 S\n0.827506 0.391849 0.655014 S\n0.158362 0.144278 0.316723 S\n0.325417 0.897699 0.650837 S\n0.841639 0.855718 0.683280 S\n",
"nsites": 26,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cr-S",
"density": 4.161340314156054,
"density_atomic": 0.06307492494199295,
"volume": 412.2081797784299,
"volume_molar": 9.547598773265731,
"formula_full": "Cr10 S16",
"formula_reduced": "Cr5S8",
"formula_anonymous": "A5B8",
"energy_above_hull": 3.637741307692308,
"spacegroup": 12
},
{
"id": "jvasp-88021",
"created_at": "2022-09-04T14:36:13.168672Z",
"updated_at": "2022-09-04T14:36:13.168698Z",
"structure_string": "K8 Rb4 Co4 O10\n1.0\n6.720924 0.000000 0.000000\n0.000000 6.720924 0.000000\n0.000000 0.000000 11.644665\nK Rb Co O\n8 4 4 10\ndirect\n0.000000 0.000000 0.777671 K\n0.183898 0.816101 0.500000 K\n0.316101 0.316101 0.000000 K\n0.000000 0.500000 0.750000 K\n0.000000 0.500000 0.250000 K\n0.000000 0.000000 0.222329 K\n0.500000 0.500000 0.722329 K\n0.500000 0.500000 0.277671 K\n0.816101 0.183898 0.500000 Rb\n0.500000 0.000000 0.750000 Rb\n0.683898 0.683898 0.000000 Rb\n0.500000 0.000000 0.250000 Rb\n0.198041 0.801958 0.000000 Co\n0.698041 0.698041 0.500000 Co\n0.301958 0.301958 0.500000 Co\n0.801958 0.198041 0.000000 Co\n0.285542 0.714458 0.139788 O\n0.214458 0.214458 0.639788 O\n0.714458 0.285542 0.139788 O\n0.714458 0.285542 0.860212 O\n0.285542 0.714458 0.860212 O\n0.785541 0.785541 0.639788 O\n0.214458 0.214458 0.360212 O\n0.785541 0.785541 0.360212 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
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],
"chemical_system": "Co-K-O-Rb",
"density": 3.315983679585673,
"density_atomic": 0.04942974614340176,
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"volume_molar": 12.183232223222491,
"formula_full": "K8 Rb4 Co4 O10",
"formula_reduced": "K4Rb2Co2O5",
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"spacegroup": 6
}
]
}