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{
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{
"id": "mp-1194095",
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{
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{
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{
"id": "mp-1048148",
"created_at": "2022-09-04T14:47:47.036814Z",
"structure_string": "Al2 Cu3 O6\n1.0\n1.440373 5.713200 0.000000\n-1.440373 5.713200 0.000000\n0.000000 4.505220 7.595049\nAl Cu O\n2 3 6\ndirect\n0.334393 0.334393 0.827445 Al\n0.665607 0.665607 0.172555 Al\n0.000000 0.000000 0.000000 Cu\n0.664634 0.664634 0.670668 Cu\n0.335366 0.335366 0.329332 Cu\n0.794667 0.794667 0.726124 O\n0.481424 0.481424 0.343044 O\n0.145476 0.145476 0.036718 O\n0.854524 0.854524 0.963282 O\n0.518576 0.518576 0.656956 O\n0.205333 0.205333 0.273876 O\n",
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{
"id": "mp-1197109",
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"structure_string": "Fe4 S4 O44\n1.0\n6.624966 0.000000 0.000000\n0.000000 10.879947 0.000000\n0.000000 4.166287 12.822793\nFe S O\n4 4 44\ndirect\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.470120 0.176118 0.771759 S\n0.970120 0.323882 0.228241 S\n0.529880 0.823882 0.228241 S\n0.029880 0.676118 0.771759 S\n0.474004 0.033123 0.795120 O\n0.974004 0.466877 0.204880 O\n0.525996 0.966877 0.204880 O\n0.025996 0.533123 0.795120 O\n0.530971 0.213002 0.864476 O\n0.030971 0.286998 0.135524 O\n0.469029 0.786998 0.135524 O\n0.969029 0.713002 0.864476 O\n0.619398 0.221792 0.685670 O\n0.119398 0.278208 0.314330 O\n0.380602 0.778208 0.314330 O\n0.880602 0.721792 0.685670 O\n0.267680 0.231327 0.739923 O\n0.767680 0.268673 0.260077 O\n0.732320 0.768673 0.260077 O\n0.232320 0.731327 0.739923 O\n0.390125 0.427785 0.908975 O\n0.890125 0.072215 0.091025 O\n0.609875 0.572215 0.091025 O\n0.109875 0.927785 0.908975 O\n0.471726 0.331519 0.074513 O\n0.971726 0.168481 0.925487 O\n0.528274 0.668481 0.925487 O\n0.028274 0.831519 0.074513 O\n0.737739 0.430575 0.981035 O\n0.237739 0.069425 0.018965 O\n0.262261 0.569425 0.018965 O\n0.762261 0.930575 0.981035 O\n0.444255 0.159745 0.508379 O\n0.944255 0.340255 0.491621 O\n0.555745 0.840255 0.491621 O\n0.055745 0.659745 0.508379 O\n0.759576 0.017344 0.453368 O\n0.259576 0.482656 0.546632 O\n0.240424 0.982656 0.546632 O\n0.740424 0.517344 0.453368 O\n0.346341 0.050304 0.383650 O\n0.846341 0.449696 0.616350 O\n0.653659 0.949696 0.616350 O\n0.153659 0.550304 0.383650 O\n0.524693 0.375260 0.381877 O\n0.024693 0.124740 0.618123 O\n0.475307 0.624740 0.618123 O\n0.975307 0.875260 0.381877 O\n",
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{
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{
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{
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"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013363,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.814000Z",
"spacegroup": 127
},
{
"id": "mp-758097",
"created_at": "2022-09-04T14:47:46.285385Z",
"structure_string": "H24 C8 N16 O4\n1.0\n11.319054 0.000000 0.000000\n0.000000 3.938403 0.000000\n0.000000 0.477657 11.088310\nH C N O\n24 8 16 4\ndirect\n0.621290 0.814301 0.801144 H\n0.498729 0.766017 0.892460 H\n0.070733 0.742224 0.910700 H\n0.878710 0.814301 0.301144 H\n0.001271 0.766017 0.392460 H\n0.429267 0.742224 0.410700 H\n0.353799 0.611842 0.542589 H\n0.614071 0.491280 0.911307 H\n0.146201 0.611842 0.042589 H\n0.525044 0.487301 0.787036 H\n0.025044 0.512699 0.712964 H\n0.885929 0.491280 0.411307 H\n0.114071 0.508720 0.588693 H\n0.974956 0.487301 0.287036 H\n0.474956 0.512699 0.212964 H\n0.853799 0.388158 0.957411 H\n0.385929 0.508720 0.088693 H\n0.646201 0.388158 0.457411 H\n0.570733 0.257776 0.589300 H\n0.998729 0.233983 0.607540 H\n0.121290 0.185699 0.698856 H\n0.929267 0.257776 0.089300 H\n0.501271 0.233983 0.107540 H\n0.378710 0.185699 0.198856 H\n0.837633 0.911054 0.755689 C\n0.662367 0.911054 0.255689 C\n0.250688 0.824907 0.908867 C\n0.249312 0.824907 0.408867 C\n0.750688 0.175093 0.591133 C\n0.749312 0.175093 0.091133 C\n0.337633 0.088946 0.744311 C\n0.162367 0.088946 0.244311 C\n0.242813 0.959215 0.792120 N\n0.257187 0.959215 0.292120 N\n0.919882 0.783008 0.806596 N\n0.148582 0.705312 0.955919 N\n0.580118 0.783008 0.306596 N\n0.351418 0.705312 0.455919 N\n0.566178 0.641985 0.848341 N\n0.933822 0.641985 0.348341 N\n0.066178 0.358015 0.651659 N\n0.433822 0.358015 0.151659 N\n0.648582 0.294688 0.544081 N\n0.419882 0.216992 0.693404 N\n0.851418 0.294688 0.044081 N\n0.080118 0.216992 0.193404 N\n0.742813 0.040785 0.707880 N\n0.757187 0.040785 0.207880 N\n0.346982 0.810014 0.968364 O\n0.153018 0.810014 0.468364 O\n0.846982 0.189986 0.531636 O\n0.653018 0.189986 0.031636 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.3718888885899094,
"density_atomic": 0.10519805229049366,
"volume": 494.3057296955206,
"volume_molar": 5.7245743898094945,
"formula_full": "H24 C8 N16 O4",
"formula_reduced": "H6C2N4O",
"formula_anonymous": "AB2C4D6",
"energy": -334.84218453,
"energy_per_atom": -6.439272779423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -326.31818453,
"band_gap": 4.5286,
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"is_magnetic": false,
"total_magnetization": 0.0044644,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.006000Z",
"spacegroup": 14
}
]
}