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{
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{
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{
"id": "mp-1028047",
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"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",
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{
"id": "mp-1022471",
"created_at": "2022-09-04T14:40:19.157401Z",
"structure_string": "Mg12 Zr2 Ni2\n1.0\n4.839609 0.000000 0.000000\n0.000000 6.086549 0.000000\n0.000000 0.000000 11.083311\nMg Zr Ni\n12 2 2\ndirect\n0.000000 0.255432 0.074403 Mg\n0.000000 0.744568 0.074403 Mg\n0.000000 0.000000 0.333110 Mg\n0.500000 0.744826 0.420591 Mg\n0.500000 0.255174 0.420591 Mg\n0.500000 0.000000 0.174179 Mg\n0.000000 0.755432 0.574403 Mg\n0.000000 0.244568 0.574403 Mg\n0.000000 0.500000 0.833110 Mg\n0.500000 0.244826 0.920591 Mg\n0.500000 0.755174 0.920591 Mg\n0.500000 0.500000 0.674179 Mg\n0.000000 0.500000 0.309870 Zr\n0.000000 0.000000 0.809870 Zr\n0.500000 0.500000 0.192852 Ni\n0.500000 0.000000 0.692852 Ni\n",
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{
"id": "mp-1027925",
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"structure_string": "Mg14 Zr1 Ni1\n1.0\n6.313918 0.000000 0.000000\n-3.156959 5.468013 -0.000000\n0.000000 0.000000 9.995007\nMg Zr Ni\n14 1 1\ndirect\n0.178238 0.839119 0.125000 Mg\n0.160583 0.830291 0.625000 Mg\n0.660881 0.321762 0.125000 Mg\n0.669709 0.339417 0.625000 Mg\n0.660881 0.839119 0.125000 Mg\n0.669709 0.830291 0.625000 Mg\n0.324933 0.175067 0.388310 Mg\n0.324933 0.175067 0.861690 Mg\n0.324933 0.649868 0.388310 Mg\n0.324933 0.649868 0.861690 Mg\n0.850132 0.175067 0.388310 Mg\n0.850132 0.175067 0.861690 Mg\n0.833333 0.666667 0.366524 Mg\n0.833333 0.666667 0.883476 Mg\n0.166667 0.333333 0.125000 Zr\n0.166667 0.333333 0.625000 Ni\n",
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"spacegroup": 187
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{
"id": "mp-1185624",
"created_at": "2022-09-04T14:43:17.002537Z",
"structure_string": "Mg1 Zr1 Ni2\n1.0\n0.000000 3.134046 3.134046\n3.134046 0.000000 3.134046\n3.134046 3.134046 0.000000\nMg Zr Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n",
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{
"id": "mp-1028056",
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"structure_string": "Mg14 Zr1 Ni1\n1.0\n6.366885 0.133160 0.000000\n-3.068122 5.314143 0.000000\n0.000000 0.000000 9.993420\nMg Zr Ni\n14 1 1\ndirect\n0.168893 0.334446 0.625000 Mg\n0.163900 0.831949 0.625000 Mg\n0.636389 0.305837 0.125000 Mg\n0.664820 0.336671 0.625000 Mg\n0.636389 0.830552 0.125000 Mg\n0.664820 0.828148 0.625000 Mg\n0.333926 0.164906 0.366883 Mg\n0.333926 0.164906 0.883117 Mg\n0.333926 0.669021 0.366883 Mg\n0.333926 0.669021 0.883117 Mg\n0.837991 0.168996 0.380301 Mg\n0.837991 0.168996 0.869699 Mg\n0.863513 0.681757 0.348289 Mg\n0.863513 0.681757 0.901711 Mg\n0.138390 0.319195 0.125000 Zr\n0.187688 0.843843 0.125000 Ni\n",
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{
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"structure_string": "Mg12 Zr2 Ni2\n1.0\n4.879187 0.000000 0.000000\n0.000000 5.884911 0.000000\n0.000000 0.000000 11.372764\nMg Zr Ni\n12 2 2\ndirect\n0.500000 0.745998 0.931170 Mg\n0.500000 0.254002 0.931170 Mg\n0.000000 0.247348 0.582364 Mg\n0.000000 0.752652 0.582364 Mg\n0.000000 0.500000 0.834166 Mg\n0.000000 0.000000 0.804663 Mg\n0.500000 0.245998 0.431170 Mg\n0.500000 0.754002 0.431170 Mg\n0.000000 0.747348 0.082364 Mg\n0.000000 0.252652 0.082364 Mg\n0.000000 0.000000 0.334166 Mg\n0.000000 0.500000 0.304663 Mg\n0.500000 0.500000 0.682914 Zr\n0.500000 0.000000 0.182914 Zr\n0.500000 0.000000 0.651186 Ni\n0.500000 0.500000 0.151186 Ni\n",
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{
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{
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{
"id": "mp-1020147",
"created_at": "2022-09-04T14:42:24.829149Z",
"structure_string": "Na8 Mg8 P12 N4 O36\n1.0\n9.352436 0.000000 0.000000\n0.000000 9.352436 0.000000\n0.000000 0.000000 9.352436\nNa Mg P N O\n8 8 12 4 36\ndirect\n0.462675 0.962675 0.537325 Na\n0.962675 0.537325 0.462675 Na\n0.537325 0.462675 0.962675 Na\n0.037325 0.037325 0.037325 Na\n0.706569 0.206569 0.293431 Na\n0.206569 0.293431 0.706569 Na\n0.293431 0.706569 0.206569 Na\n0.793431 0.793431 0.793431 Na\n0.922805 0.422805 0.077195 Mg\n0.422805 0.077195 0.922805 Mg\n0.077195 0.922805 0.422805 Mg\n0.577195 0.577195 0.577195 Mg\n0.101948 0.601948 0.898052 Mg\n0.601948 0.898052 0.101948 Mg\n0.898052 0.101948 0.601948 Mg\n0.398052 0.398052 0.398052 Mg\n0.239602 0.658878 0.591497 P\n0.408503 0.739602 0.841122 P\n0.158878 0.908503 0.760398 P\n0.739602 0.841122 0.408503 P\n0.908503 0.760398 0.158878 P\n0.658878 0.591497 0.239602 P\n0.760398 0.158878 0.908503 P\n0.591497 0.239602 0.658878 P\n0.841122 0.408503 0.739602 P\n0.260398 0.341122 0.091497 P\n0.091497 0.260398 0.341122 P\n0.341122 0.091497 0.260398 P\n0.300600 0.800600 0.699400 N\n0.800600 0.699400 0.300600 N\n0.699400 0.300600 0.800600 N\n0.199400 0.199400 0.199400 N\n0.630875 0.778061 0.513337 O\n0.486663 0.130875 0.721939 O\n0.278061 0.986663 0.369125 O\n0.130875 0.721939 0.486663 O\n0.986663 0.369125 0.278061 O\n0.778061 0.513337 0.630875 O\n0.369125 0.278061 0.986663 O\n0.513337 0.630875 0.778061 O\n0.721939 0.486663 0.130875 O\n0.869125 0.221939 0.013337 O\n0.013337 0.869125 0.221939 O\n0.221939 0.013337 0.869125 O\n0.367158 0.600571 0.505889 O\n0.494111 0.867158 0.899429 O\n0.100571 0.994111 0.632842 O\n0.867158 0.899429 0.494111 O\n0.994111 0.632842 0.100571 O\n0.600571 0.505889 0.367158 O\n0.632842 0.100571 0.994111 O\n0.505889 0.367158 0.600571 O\n0.899429 0.494111 0.867158 O\n0.132842 0.399429 0.005889 O\n0.005889 0.132842 0.399429 O\n0.399429 0.005889 0.132842 O\n0.173580 0.549028 0.693805 O\n0.306195 0.673580 0.950972 O\n0.049028 0.806195 0.826420 O\n0.673580 0.950972 0.306195 O\n0.806195 0.826420 0.049028 O\n0.549028 0.693805 0.173580 O\n0.826420 0.049028 0.806195 O\n0.693805 0.173580 0.549028 O\n0.950972 0.306195 0.673580 O\n0.326420 0.450972 0.193805 O\n0.193805 0.326420 0.450972 O\n0.450972 0.193805 0.326420 O\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Na",
"Mg",
"P",
"N",
"O"
],
"chemical_system": "Mg-N-Na-O-P",
"density": 2.805421661669284,
"density_atomic": 0.08312557795369403,
"volume": 818.0394250958484,
"volume_molar": 7.244630242877464,
"formula_full": "Na8 Mg8 P12 N4 O36",
"formula_reduced": "Na2Mg2P3NO9",
"formula_anonymous": "AB2C2D3E9",
"energy": -482.53833162,
"energy_per_atom": -7.096151935588235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -456.36233162,
"band_gap": 5.0785,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040143,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.497000Z",
"spacegroup": 198
}
]
}