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{
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{
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{
"id": "mp-1224422",
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"structure_string": "Hf6 Ga6 Pd4 Pt2\n1.0\n3.591721 -6.221043 0.000000\n3.591721 6.221043 0.000000\n0.000000 0.000000 6.985182\nHf Ga Pd Pt\n6 6 4 2\ndirect\n0.746277 0.055179 0.000000 Hf\n0.308901 0.253723 0.000000 Hf\n0.944821 0.691099 0.000000 Hf\n0.356565 0.277761 0.500000 Hf\n0.722239 0.078804 0.500000 Hf\n0.921196 0.643435 0.500000 Hf\n0.598291 0.666003 0.749906 Ga\n0.067712 0.401709 0.749906 Ga\n0.333997 0.932288 0.749906 Ga\n0.598291 0.666003 0.250094 Ga\n0.067712 0.401709 0.250094 Ga\n0.333997 0.932288 0.250094 Ga\n0.333333 0.666667 0.000000 Pd\n0.333333 0.666667 0.500000 Pd\n0.666667 0.333333 0.784886 Pd\n0.666667 0.333333 0.215114 Pd\n0.000000 0.000000 0.284727 Pt\n0.000000 0.000000 0.715273 Pt\n",
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{
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{
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{
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"structure_string": "Ni4 Bi4 Se4\n1.0\n6.237388 0.000000 0.000000\n0.000000 6.237388 0.000000\n0.000000 0.000000 6.237388\nNi Bi Se\n4 4 4\ndirect\n0.265671 0.734329 0.234329 Ni\n0.765671 0.765671 0.765671 Ni\n0.234329 0.265671 0.734329 Ni\n0.734329 0.234329 0.265671 Ni\n0.383000 0.883000 0.617000 Bi\n0.883000 0.617000 0.383000 Bi\n0.617000 0.383000 0.883000 Bi\n0.117000 0.117000 0.117000 Bi\n0.378785 0.378785 0.378785 Se\n0.621215 0.878785 0.121215 Se\n0.878785 0.121215 0.621215 Se\n0.121215 0.621215 0.878785 Se\n",
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{
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{
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{
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"structure_string": "Mg2 Sn6\n1.0\n3.301534 -5.718424 0.000000\n3.301534 5.718424 0.000000\n0.000000 0.000000 5.554118\nMg Sn\n2 6\ndirect\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n0.168155 0.336310 0.250000 Sn\n0.663690 0.831845 0.250000 Sn\n0.168155 0.831845 0.250000 Sn\n0.831845 0.168155 0.750000 Sn\n0.336310 0.168155 0.750000 Sn\n0.831845 0.663690 0.750000 Sn\n",
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"updated_at": "2021-11-28T01:35:43.530000Z",
"spacegroup": 194
},
{
"id": "mp-1223791",
"created_at": "2022-09-04T14:47:43.992946Z",
"structure_string": "In1 Ga1 As2\n1.0\n7.007660 -2.114415 0.000000\n7.007660 2.114415 0.000000\n6.369679 0.000000 3.606277\nIn Ga As\n1 1 2\ndirect\n0.375142 0.375142 0.375142 In\n0.875211 0.875211 0.875211 Ga\n0.995250 0.995250 0.995250 As\n0.504396 0.504396 0.504396 As\n",
"nsites": 4,
"nelements": 3,
"elements": [
"In",
"Ga",
"As"
],
"chemical_system": "As-Ga-In",
"density": 5.195681428835323,
"density_atomic": 0.03742895139109695,
"volume": 106.86914410729287,
"volume_molar": 16.089525717871055,
"formula_full": "In1 Ga1 As2",
"formula_reduced": "InGaAs2",
"formula_anonymous": "ABC2",
"energy": -16.13184049,
"energy_per_atom": -4.0329601225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.13184049,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.809000Z",
"spacegroup": 160
},
{
"id": "mp-18852",
"created_at": "2022-09-04T14:46:13.531722Z",
"structure_string": "Na4 Mo2 O8\n1.0\n0.000000 4.622313 4.622313\n4.622313 0.000000 4.622313\n4.622313 4.622313 0.000000\nNa Mo O\n4 2 8\ndirect\n0.625000 0.625000 0.625000 Na\n0.125000 0.625000 0.625000 Na\n0.625000 0.625000 0.125000 Na\n0.625000 0.125000 0.625000 Na\n0.000000 0.000000 0.000000 Mo\n0.250000 0.250000 0.250000 Mo\n0.362714 0.362714 0.362714 O\n0.338143 0.887286 0.887286 O\n0.887286 0.887286 0.338143 O\n0.887286 0.338143 0.887286 O\n0.362714 0.362714 0.911857 O\n0.362714 0.911857 0.362714 O\n0.887286 0.887286 0.887286 O\n0.911857 0.362714 0.362714 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Mo",
"O"
],
"chemical_system": "Mo-Na-O",
"density": 3.462290793206772,
"density_atomic": 0.07087939286273308,
"volume": 197.51862190908963,
"volume_molar": 8.496321027555412,
"formula_full": "Na4 Mo2 O8",
"formula_reduced": "Na2MoO4",
"formula_anonymous": "AB2C4",
"energy": -96.73775773,
"energy_per_atom": -6.909839837857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.83775773,
"band_gap": 4.3983,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001289,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.471000Z",
"spacegroup": 227
}
]
}