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{
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{
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{
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"created_at": "2022-09-04T14:48:22.083275Z",
"structure_string": "As4 H1 N2 Cl2 O6\n1.0\n2.663110 -4.612642 0.000000\n2.663110 4.612642 0.000000\n0.000000 0.000000 11.843127\nAs H N Cl O\n4 1 2 2 6\ndirect\n0.333333 0.666667 0.213595 As\n0.666667 0.333333 0.786405 As\n0.666667 0.333333 0.213595 As\n0.333333 0.666667 0.786405 As\n0.000000 0.000000 0.000000 H\n0.333333 0.666667 0.500000 N\n0.666667 0.333333 0.500000 N\n0.000000 0.000000 0.323431 Cl\n0.000000 0.000000 0.676569 Cl\n0.500000 0.000000 0.133014 O\n0.500000 0.000000 0.866986 O\n0.000000 0.500000 0.133014 O\n0.000000 0.500000 0.866986 O\n0.500000 0.500000 0.133014 O\n0.500000 0.500000 0.866986 O\n",
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{
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{
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{
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"updated_at": "2021-11-28T01:39:12.456000Z",
"spacegroup": 225
},
{
"id": "mp-21305",
"created_at": "2022-09-04T14:48:22.094641Z",
"structure_string": "Gd1 Ni5\n1.0\n2.440482 -4.227039 0.000000\n2.440482 4.227039 0.000000\n0.000000 0.000000 3.946136\nGd Ni\n1 5\ndirect\n0.000000 0.000000 0.000000 Gd\n0.000000 0.500000 0.500000 Ni\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Gd",
"Ni"
],
"chemical_system": "Gd-Ni",
"density": 9.19261620213246,
"density_atomic": 0.07369488447211343,
"volume": 81.41677733778705,
"volume_molar": 8.171721555895529,
"formula_full": "Gd1 Ni5",
"formula_reduced": "GdNi5",
"formula_anonymous": "AB5",
"energy": -44.83774157,
"energy_per_atom": -7.472956928333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.83774157,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.4040483,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:14.451000Z",
"spacegroup": 191
},
{
"id": "mp-759095",
"created_at": "2022-09-04T14:48:22.097193Z",
"structure_string": "Li1 Sn2 P4 H3 O16\n1.0\n4.963162 0.000000 0.000000\n-1.827709 -7.348131 0.000000\n-0.176904 0.040871 -8.177470\nLi Sn P H O\n1 2 4 3 16\ndirect\n0.421161 0.865439 0.114927 Li\n0.499863 0.001845 0.502342 Sn\n0.987784 0.491272 0.995839 Sn\n0.122090 0.256841 0.655973 P\n0.360875 0.231459 0.147966 P\n0.630247 0.768503 0.850207 P\n0.877132 0.737577 0.338633 P\n0.002217 0.001757 0.004609 H\n0.441385 0.506647 0.630144 H\n0.537148 0.503149 0.405046 H\n0.113926 0.832749 0.452968 O\n0.987158 0.699809 0.170674 O\n0.155801 0.355459 0.171531 O\n0.272192 0.442868 0.570073 O\n0.369827 0.669552 0.948095 O\n0.550888 0.813080 0.673735 O\n0.225291 0.051136 0.057983 O\n0.332044 0.136292 0.675255 O\n0.653833 0.852628 0.319025 O\n0.756446 0.936792 0.954219 O\n0.453784 0.182366 0.320092 O\n0.605021 0.337825 0.048270 O\n0.739729 0.550762 0.419747 O\n0.819494 0.633844 0.825653 O\n0.030655 0.300505 0.824847 O\n0.884237 0.171272 0.537596 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Li",
"Sn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-Sn",
"density": 3.4926052271290517,
"density_atomic": 0.0871804381310064,
"volume": 298.2320410105039,
"volume_molar": 6.907674346566719,
"formula_full": "Li1 Sn2 P4 H3 O16",
"formula_reduced": "LiSn2P4H3O16",
"formula_anonymous": "AB2C3D4E16",
"energy": -180.53914247,
"energy_per_atom": -6.943813171923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -169.54714247,
"band_gap": 3.3251000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021791,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:32.110000Z",
"spacegroup": 1
}
]
}