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"structure_string": "Te6 Mo3 W1 S2\n1.0\n1.728786 -2.994345 0.000000\n1.728786 2.994345 0.000000\n0.000000 0.000000 39.027982\nTe Mo W S\n6 3 1 2\ndirect\n0.333333 0.666667 0.328982 Te\n0.333333 0.666667 0.705354 Te\n0.666667 0.333333 0.422314 Te\n0.666667 0.333333 0.517067 Te\n0.333333 0.666667 0.234138 Te\n0.333333 0.666667 0.610075 Te\n0.333333 0.666667 0.093913 Mo\n0.333333 0.666667 0.469705 Mo\n0.666667 0.333333 0.281579 Mo\n0.666667 0.333333 0.657748 W\n0.666667 0.333333 0.055833 S\n0.666667 0.333333 0.132040 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 5.3481970123642535,
"density_atomic": 0.02969833353426652,
"volume": 404.0630760023678,
"volume_molar": 20.277705996706977,
"formula_full": "Te6 Mo3 W1 S2",
"formula_reduced": "Te6Mo3WS2",
"formula_anonymous": "AB2C3D6",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.40049501,
"band_gap": 0.3265000000000002,
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"updated_at": "2021-11-28T01:36:03.662000Z",
"spacegroup": 156
},
{
"id": "mp-1096037",
"created_at": "2022-09-04T14:43:09.257306Z",
"structure_string": "Ba1 Sr1 In2\n1.0\n-6.694373 6.768286 9.510016\n6.694373 -6.768286 9.510016\n6.694373 6.768286 -9.510016\nBa Sr In\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Sr\n0.000000 0.249711 0.249711 In\n0.000000 0.750289 0.750289 In\n",
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"elements": [
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],
"chemical_system": "Ba-In-Sr",
"density": 0.43795797608788983,
"density_atomic": 0.002320759535554503,
"volume": 1723.5736571235386,
"volume_molar": 259.49007933564815,
"formula_full": "Ba1 Sr1 In2",
"formula_reduced": "BaSrIn2",
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"formation_energy": null,
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"energy_uncorrected": -4.39036586,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:03.071000Z",
"spacegroup": 71
},
{
"id": "mp-1301543",
"created_at": "2022-09-04T14:43:05.995931Z",
"structure_string": "Mn6 O4 F8\n1.0\n-4.788810 -0.000008 0.000121\n0.000165 4.757832 -6.397745\n0.000070 -4.782058 -3.216551\nMn O F\n6 4 8\ndirect\n0.016093 0.667706 0.660242 Mn\n0.536800 0.343767 0.833094 Mn\n0.960264 0.346849 0.338144 Mn\n0.516069 0.665709 0.173102 Mn\n0.460309 0.986459 0.495189 Mn\n0.036884 0.989571 0.000209 Mn\n0.826244 0.454323 0.619051 O\n0.698501 0.451032 0.139819 O\n0.326278 0.878977 0.214287 O\n0.198528 0.882242 0.693532 O\n0.791657 0.763691 0.962560 F\n0.729860 0.764529 0.465622 F\n0.291642 0.569652 0.870773 F\n0.229815 0.568783 0.367704 F\n0.773026 0.093016 0.305633 F\n0.667546 0.090089 0.780340 F\n0.273000 0.240307 0.527708 F\n0.167482 0.243300 0.052994 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.122025288432871,
"density_atomic": 0.08189347008268806,
"volume": 219.79774433572481,
"volume_molar": 7.353627528445709,
"formula_full": "Mn6 O4 F8",
"formula_reduced": "Mn3(OF2)2",
"formula_anonymous": "A2B3C4",
"energy": -135.44022315,
"energy_per_atom": -7.524456841666667,
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"total_magnetization": 2.5e-06,
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"updated_at": "2021-11-28T01:36:02.531000Z",
"spacegroup": 4
}
]
}