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{
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{
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{
"id": "mp-1238889",
"created_at": "2022-09-04T14:40:10.071673Z",
"structure_string": "Ti8 Cr8 Cu8 S32\n1.0\n11.417518 0.000000 0.000000\n0.000000 6.975785 0.000000\n0.000000 0.000000 11.942465\nTi Cr Cu S\n8 8 8 32\ndirect\n0.089528 0.884732 0.682977 Ti\n0.910472 0.115268 0.182977 Ti\n0.410472 0.884732 0.182977 Ti\n0.589528 0.115268 0.682977 Ti\n0.134029 0.376759 0.332243 Ti\n0.865971 0.623241 0.832243 Ti\n0.365971 0.376759 0.832243 Ti\n0.634029 0.623241 0.332243 Ti\n0.157385 0.617783 0.951827 Cr\n0.842615 0.382217 0.451827 Cr\n0.342615 0.617783 0.451827 Cr\n0.657385 0.382217 0.951827 Cr\n0.139669 0.126189 0.975103 Cr\n0.860331 0.873811 0.475103 Cr\n0.360331 0.126189 0.475103 Cr\n0.639669 0.873811 0.975103 Cr\n0.109487 0.373804 0.687101 Cu\n0.890513 0.626196 0.187101 Cu\n0.390513 0.373804 0.187101 Cu\n0.609487 0.626196 0.687101 Cu\n0.122737 0.888508 0.323557 Cu\n0.877263 0.111492 0.823557 Cu\n0.377263 0.888508 0.823557 Cu\n0.622737 0.111492 0.323557 Cu\n0.025801 0.860119 0.883506 S\n0.974199 0.139881 0.383506 S\n0.474199 0.860119 0.383506 S\n0.525801 0.139881 0.883506 S\n0.036041 0.366927 0.141267 S\n0.963959 0.633073 0.641267 S\n0.463959 0.366927 0.641267 S\n0.536041 0.633073 0.141267 S\n0.023936 0.389083 0.875845 S\n0.976064 0.610917 0.375845 S\n0.476064 0.389083 0.375845 S\n0.523936 0.610917 0.875845 S\n0.033852 0.871885 0.142759 S\n0.966148 0.128115 0.642759 S\n0.466148 0.871885 0.642759 S\n0.533852 0.128115 0.142759 S\n0.215754 0.877028 0.518709 S\n0.784246 0.122972 0.018709 S\n0.284246 0.877028 0.018709 S\n0.715754 0.122972 0.518709 S\n0.217288 0.368700 0.517038 S\n0.782712 0.631300 0.017038 S\n0.282712 0.368700 0.017038 S\n0.717288 0.631300 0.517038 S\n0.230442 0.122028 0.790153 S\n0.769558 0.877972 0.290152 S\n0.269558 0.122028 0.290152 S\n0.730442 0.877972 0.790153 S\n0.242428 0.632934 0.774916 S\n0.757572 0.367066 0.274916 S\n0.257572 0.632934 0.274916 S\n0.742428 0.367066 0.774916 S\n",
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{
"id": "mp-1239224",
"created_at": "2022-09-04T14:40:10.074115Z",
"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n11.586541 0.000000 -0.027769\n0.000000 3.556520 0.000000\n-0.052836 0.000000 13.070204\nZr Cr Cu S\n4 4 4 16\ndirect\n0.387000 0.750000 0.569281 Zr\n0.841057 0.750000 0.341856 Zr\n0.347614 0.750000 0.159549 Zr\n0.662842 0.250000 0.841362 Zr\n0.113261 0.250000 0.058316 Cr\n0.893924 0.750000 0.939964 Cr\n0.608574 0.250000 0.439037 Cr\n0.148954 0.250000 0.664319 Cr\n0.069833 0.750000 0.467547 Cu\n0.908428 0.250000 0.519813 Cu\n0.396463 0.250000 0.978643 Cu\n0.601734 0.750000 0.019821 Cu\n0.009704 0.750000 0.631275 S\n0.000535 0.250000 0.359096 S\n0.504902 0.250000 0.126511 S\n0.502660 0.750000 0.867472 S\n0.019693 0.250000 0.893984 S\n0.986777 0.750000 0.104388 S\n0.481897 0.750000 0.384405 S\n0.535963 0.250000 0.616639 S\n0.217953 0.250000 0.226805 S\n0.792068 0.750000 0.773221 S\n0.265531 0.750000 0.728156 S\n0.707680 0.250000 0.276136 S\n0.248025 0.750000 0.991831 S\n0.759431 0.250000 0.008881 S\n0.241961 0.250000 0.503583 S\n0.745535 0.750000 0.508107 S\n",
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{
"id": "mp-1225916",
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"structure_string": "Cs2 C2 N2 O2\n1.0\n-3.333574 3.342577 4.045832\n3.333574 -3.342577 4.045832\n3.333574 3.342577 -4.045832\nCs C N O\n2 2 2 2\ndirect\n0.249188 0.000000 0.249188 Cs\n0.749188 0.500000 0.249188 Cs\n0.001052 0.248353 0.749405 C\n0.501052 0.751647 0.752699 C\n0.128820 0.122225 0.751045 N\n0.628820 0.877775 0.006594 N\n0.870940 0.379533 0.750473 O\n0.370940 0.620467 0.491407 O\n",
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{
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{
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"volume": 473.49892298337977,
"volume_molar": 6.480629917987073,
"formula_full": "Li4 Co4 P8 O28",
"formula_reduced": "LiCoP2O7",
"formula_anonymous": "ABC2D7",
"energy": -319.98032752,
"energy_per_atom": -7.272280170909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.19232752,
"band_gap": 1.0909,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.754000Z",
"spacegroup": 14
}
]
}