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{
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{
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{
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"structure_string": "Y16 Mg4 Ni4\n1.0\n0.000000 6.832890 6.832890\n6.832890 0.000000 6.832890\n6.832890 6.832890 0.000000\nY Mg Ni\n16 4 4\ndirect\n0.061766 0.438234 0.438234 Y\n0.438234 0.061766 0.061766 Y\n0.438234 0.061766 0.438234 Y\n0.061766 0.438234 0.061766 Y\n0.438234 0.438234 0.061766 Y\n0.061766 0.061766 0.438234 Y\n0.184055 0.815945 0.815945 Y\n0.815945 0.184055 0.184055 Y\n0.815945 0.184055 0.815945 Y\n0.184055 0.815945 0.184055 Y\n0.815945 0.815945 0.184055 Y\n0.184055 0.184055 0.815945 Y\n0.596286 0.596286 0.596286 Y\n0.596286 0.596286 0.211142 Y\n0.596286 0.211142 0.596286 Y\n0.211142 0.596286 0.596286 Y\n0.829927 0.829927 0.829927 Mg\n0.829927 0.829927 0.510219 Mg\n0.829927 0.510219 0.829927 Mg\n0.510219 0.829927 0.829927 Mg\n0.391283 0.391283 0.391283 Ni\n0.391283 0.391283 0.826150 Ni\n0.391283 0.826150 0.391283 Ni\n0.826150 0.391283 0.391283 Ni\n",
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{
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"structure_string": "Y1 Mg6 Ni1\n1.0\n3.084303 -5.820317 0.000000\n3.084303 5.820317 0.000000\n0.000000 0.000000 4.841069\nY Mg Ni\n1 6 1\ndirect\n0.199241 0.800759 0.000000 Y\n0.180084 0.325979 0.000000 Mg\n0.674021 0.819916 0.000000 Mg\n0.658141 0.341859 0.000000 Mg\n0.314896 0.190095 0.500000 Mg\n0.809905 0.685104 0.500000 Mg\n0.813132 0.186868 0.500000 Mg\n0.350581 0.649419 0.500000 Ni\n",
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{
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"created_at": "2022-09-04T14:43:22.448574Z",
"structure_string": "Y2 Mg12 Ni2\n1.0\n4.916279 0.000000 0.000000\n0.000000 5.912704 0.000000\n0.000000 0.000000 12.172622\nY Mg Ni\n2 12 2\ndirect\n0.500000 0.000000 0.189398 Y\n0.500000 0.500000 0.689398 Y\n0.500000 0.247329 0.437793 Mg\n0.500000 0.752671 0.437793 Mg\n0.000000 0.743922 0.079733 Mg\n0.000000 0.256078 0.079733 Mg\n0.000000 0.000000 0.347489 Mg\n0.000000 0.500000 0.295774 Mg\n0.500000 0.747329 0.937793 Mg\n0.500000 0.252671 0.937793 Mg\n0.000000 0.243922 0.579733 Mg\n0.000000 0.756078 0.579733 Mg\n0.000000 0.500000 0.847489 Mg\n0.000000 0.000000 0.795774 Mg\n0.500000 0.500000 0.132283 Ni\n0.500000 0.000000 0.632283 Ni\n",
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{
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{
"id": "mp-1028247",
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"structure_string": "Y1 Mg14 Ni1\n1.0\n6.489045 0.171546 0.000000\n-3.095959 5.362359 0.000000\n0.000000 0.000000 10.217856\nY Mg Ni\n1 14 1\ndirect\n0.130513 0.315256 0.125000 Y\n0.167643 0.333821 0.625000 Mg\n0.161504 0.830751 0.625000 Mg\n0.623446 0.297374 0.125000 Mg\n0.663864 0.336411 0.625000 Mg\n0.623446 0.826072 0.125000 Mg\n0.663864 0.827452 0.625000 Mg\n0.339266 0.166217 0.373139 Mg\n0.339266 0.166217 0.876861 Mg\n0.339266 0.673050 0.373139 Mg\n0.339266 0.673050 0.876861 Mg\n0.833197 0.166599 0.386640 Mg\n0.833197 0.166599 0.863360 Mg\n0.871411 0.685706 0.340467 Mg\n0.871411 0.685706 0.909533 Mg\n0.199438 0.849719 0.125000 Ni\n",
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{
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{
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{
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{
"id": "mp-1028047",
"created_at": "2022-09-04T14:41:34.312042Z",
"structure_string": "Mg14 Zn1 Ni1\n1.0\n6.288527 -0.028817 0.000000\n-3.169219 5.489248 0.000000\n0.000000 0.000000 9.770261\nMg Zn Ni\n14 1 1\ndirect\n0.172367 0.336183 0.625000 Mg\n0.171510 0.835754 0.625000 Mg\n0.709244 0.356207 0.125000 Mg\n0.661192 0.332442 0.625000 Mg\n0.709244 0.853037 0.125000 Mg\n0.661192 0.828749 0.625000 Mg\n0.319443 0.153273 0.345613 Mg\n0.319443 0.153273 0.904387 Mg\n0.319443 0.666171 0.345613 Mg\n0.319443 0.666171 0.904387 Mg\n0.831949 0.165975 0.376894 Mg\n0.831949 0.165975 0.873106 Mg\n0.838813 0.669407 0.369741 Mg\n0.838813 0.669407 0.880259 Mg\n0.154333 0.327166 0.125000 Zn\n0.141623 0.820811 0.125000 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Ni"
],
"chemical_system": "Mg-Ni-Zn",
"density": 2.292440546356042,
"density_atomic": 0.04756665007259947,
"volume": 336.37012435350624,
"volume_molar": 12.66042647697199,
"formula_full": "Mg14 Zn1 Ni1",
"formula_reduced": "Mg14ZnNi",
"formula_anonymous": "ABC14",
"energy": -29.25946266,
"energy_per_atom": -1.82871641625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.25946266,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002026,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.514000Z",
"spacegroup": 38
}
]
}