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{
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{
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{
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{
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{
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{
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{
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{
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{
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"structure_string": "Ga4 Ge4 S16\n1.0\n0.000000 8.089406 9.720522\n8.036657 0.000000 9.720522\n8.036657 8.089406 0.000000\nGa Ge S\n4 4 16\ndirect\n0.906550 0.724130 0.311163 Ga\n0.724130 0.906550 0.058157 Ga\n0.191843 0.938837 0.525870 Ga\n0.938837 0.191843 0.343450 Ga\n0.027293 0.843200 0.438029 Ge\n0.843200 0.027293 0.691479 Ge\n0.811971 0.558521 0.222707 Ge\n0.558521 0.811971 0.406800 Ge\n0.082059 0.668545 0.378102 S\n0.668545 0.082059 0.871293 S\n0.871898 0.378707 0.167941 S\n0.378707 0.871898 0.581455 S\n0.889580 0.889580 0.110420 S\n0.862910 0.862910 0.637090 S\n0.612910 0.612910 0.387090 S\n0.139580 0.139580 0.360420 S\n0.709856 0.787887 0.480911 S\n0.966475 0.031515 0.269706 S\n0.787887 0.709856 0.021346 S\n0.031515 0.966475 0.732304 S\n0.980294 0.517696 0.283525 S\n0.228654 0.769089 0.462113 S\n0.517696 0.980294 0.218485 S\n0.769089 0.228654 0.540144 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Ge",
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],
"chemical_system": "Ga-Ge-S",
"density": 1.4222048116767,
"density_atomic": 0.018988890600783005,
"volume": 1263.8969018553598,
"volume_molar": 31.714021037920343,
"formula_full": "Ga4 Ge4 S16",
"formula_reduced": "GaGeS4",
"formula_anonymous": "ABC4",
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"formation_energy": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:25.824000Z",
"spacegroup": 43
},
{
"id": "mp-744710",
"created_at": "2022-09-04T14:44:10.946070Z",
"structure_string": "Co6 P6 H18 O30\n1.0\n8.348605 0.000000 0.000000\n-3.431547 9.170509 0.000000\n-2.057168 -4.271667 8.712121\nCo P H O\n6 6 18 30\ndirect\n0.299628 0.752660 0.299525 Co\n0.987795 0.793072 0.447313 Co\n0.467200 0.256899 0.193108 Co\n0.815188 0.284459 0.710061 Co\n0.189903 0.301110 0.611812 Co\n0.586713 0.419551 0.744375 Co\n0.331100 0.062745 0.621348 P\n0.771871 0.490375 0.494712 P\n0.221106 0.532002 0.945281 P\n0.734727 0.963786 0.355705 P\n0.379083 0.615709 0.551112 P\n0.769333 0.415493 0.080891 P\n0.344489 0.285380 0.863120 H\n0.413891 0.035940 0.276191 H\n0.192183 0.839135 0.865445 H\n0.497785 0.685904 0.978175 H\n0.483982 0.956884 0.733251 H\n0.908728 0.392790 0.338557 H\n0.739782 0.657175 0.854726 H\n0.821024 0.157884 0.757665 H\n0.856691 0.231363 0.445599 H\n0.254598 0.423559 0.097077 H\n0.326827 0.135928 0.376555 H\n0.184776 0.709646 0.592033 H\n0.129096 0.716539 0.036678 H\n0.145558 0.956886 0.814054 H\n0.277740 0.191112 0.086899 H\n0.889889 0.245902 0.007192 H\n0.866821 0.958308 0.189740 H\n0.672837 0.671052 0.799972 H\n0.543791 0.176049 0.626453 O\n0.839993 0.360334 0.401187 O\n0.397881 0.584928 0.893617 O\n0.549170 0.946837 0.354626 O\n0.214445 0.626121 0.606536 O\n0.565107 0.325332 0.063005 O\n0.242135 0.122582 0.495157 O\n0.758709 0.444742 0.627636 O\n0.081440 0.388642 0.759535 O\n0.795613 0.846962 0.388715 O\n0.327515 0.602411 0.384086 O\n0.881923 0.570771 0.230848 O\n0.256570 0.866387 0.482721 O\n0.916656 0.665098 0.553346 O\n0.183521 0.374496 0.986441 O\n0.878933 0.150474 0.483214 O\n0.359971 0.450651 0.555051 O\n0.771098 0.431265 0.930903 O\n0.126349 0.988160 0.638396 O\n0.384778 0.127843 0.292649 O\n0.106453 0.629993 0.931086 O\n0.753625 0.962724 0.197791 O\n0.560898 0.759017 0.661825 O\n0.863302 0.298789 0.096216 O\n0.169273 0.809723 0.201739 O\n0.159186 0.927788 0.900579 O\n0.362964 0.271747 0.765499 O\n0.428917 0.030717 0.765787 O\n0.592883 0.455953 0.382535 O\n0.353212 0.655008 0.129997 O\n",
"nsites": 60,
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "Co-H-O-P",
"density": 2.583056185376726,
"density_atomic": 0.08995389991454616,
"volume": 667.0083237858328,
"volume_molar": 6.6946966898832345,
"formula_full": "Co6 P6 H18 O30",
"formula_reduced": "CoPH3O5",
"formula_anonymous": "ABC3D5",
"energy": -372.18412378,
"energy_per_atom": -6.203068729666667,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -341.74612378,
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"total_magnetization": 18.0000003,
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"updated_at": "2021-11-28T01:36:31.876000Z",
"spacegroup": 1
}
]
}