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{
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{
"id": "mp-1215545",
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"structure_string": "Zn1 Cu2 Au1\n1.0\n-1.977683 -1.977683 0.000000\n0.000000 1.977683 -1.977683\n5.574198 -3.596515 -5.574198\nZn Cu Au\n1 2 1\ndirect\n0.756045 0.243955 0.268134 Zn\n0.501272 0.498728 0.503817 Cu\n0.244160 0.755840 0.732481 Cu\n0.998522 0.001478 0.995567 Au\n",
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{
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{
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"structure_string": "Ba6 Li24\n1.0\n5.421927 -9.391053 0.000000\n5.421927 9.391053 0.000000\n0.000000 0.000000 8.737915\nBa Li\n6 24\ndirect\n0.471658 0.528342 0.250000 Ba\n0.471658 0.943315 0.250000 Ba\n0.056685 0.528342 0.250000 Ba\n0.528342 0.471658 0.750000 Ba\n0.528342 0.056685 0.750000 Ba\n0.943315 0.471658 0.750000 Ba\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.333333 0.666667 0.915183 Li\n0.666667 0.333333 0.084817 Li\n0.666667 0.333333 0.415183 Li\n0.333333 0.666667 0.584817 Li\n0.099420 0.900580 0.250000 Li\n0.099420 0.198841 0.250000 Li\n0.801159 0.900580 0.250000 Li\n0.900580 0.099420 0.750000 Li\n0.900580 0.801159 0.750000 Li\n0.198841 0.099420 0.750000 Li\n0.163330 0.836670 0.933352 Li\n0.163330 0.326661 0.933352 Li\n0.673339 0.836670 0.933352 Li\n0.836670 0.163330 0.066648 Li\n0.836670 0.673339 0.066648 Li\n0.326661 0.163330 0.066648 Li\n0.836670 0.163330 0.433352 Li\n0.836670 0.673339 0.433352 Li\n0.326661 0.163330 0.433352 Li\n0.163330 0.836670 0.566648 Li\n0.163330 0.326661 0.566648 Li\n0.673339 0.836670 0.566648 Li\n",
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{
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"created_at": "2022-09-04T14:47:08.193945Z",
"structure_string": "Hf3 Al1 Mo8\n1.0\n8.836012 -2.665841 0.000000\n8.836012 2.665841 0.000000\n8.031723 0.000000 4.546784\nHf Al Mo\n3 1 8\ndirect\n0.374809 0.374809 0.374809 Hf\n0.999172 0.999172 0.999172 Hf\n0.500678 0.500678 0.500678 Hf\n0.874822 0.874822 0.874822 Al\n0.437080 0.935677 0.437080 Mo\n0.937942 0.439694 0.937942 Mo\n0.437080 0.437080 0.935677 Mo\n0.937942 0.937942 0.439694 Mo\n0.186972 0.186972 0.186972 Mo\n0.688132 0.688132 0.688132 Mo\n0.935677 0.437080 0.437080 Mo\n0.439694 0.937942 0.937942 Mo\n",
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{
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"structure_string": "Mg12 Zr2 Mo2\n1.0\n4.923125 0.000000 0.000000\n0.000000 6.124665 0.000000\n0.000000 0.000000 11.156647\nMg Zr Mo\n12 2 2\ndirect\n0.000000 0.256370 0.071415 Mg\n0.000000 0.743630 0.071415 Mg\n0.000000 0.000000 0.329709 Mg\n0.500000 0.746854 0.426653 Mg\n0.500000 0.253146 0.426653 Mg\n0.500000 0.000000 0.173250 Mg\n0.000000 0.756370 0.571415 Mg\n0.000000 0.243630 0.571415 Mg\n0.000000 0.500000 0.829709 Mg\n0.500000 0.246854 0.926653 Mg\n0.500000 0.753146 0.926653 Mg\n0.500000 0.500000 0.673250 Mg\n0.000000 0.500000 0.301078 Zr\n0.000000 0.000000 0.801078 Zr\n0.500000 0.500000 0.199827 Mo\n0.500000 0.000000 0.699827 Mo\n",
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{
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{
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{
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{
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"energy_uncorrected": -91.27369488,
"band_gap": 3.8046,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.695000Z",
"spacegroup": 150
},
{
"id": "mp-1183587",
"created_at": "2022-09-04T14:47:07.445880Z",
"structure_string": "Cd3 As1\n1.0\n-2.262266 2.262266 4.364764\n2.262266 -2.262266 4.364764\n2.262266 2.262266 -4.364764\nCd As\n3 1\ndirect\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 As\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cd",
"As"
],
"chemical_system": "As-Cd",
"density": 7.65951293391474,
"density_atomic": 0.044766371703254586,
"volume": 89.35278531204247,
"volume_molar": 13.45237626117951,
"formula_full": "Cd3 As1",
"formula_reduced": "Cd3As",
"formula_anonymous": "AB3",
"energy": -6.97606594,
"energy_per_atom": -1.744016485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.97606594,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023307,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.046000Z",
"spacegroup": 139
}
]
}