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{
"id": "mp-1207728",
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{
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{
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"structure_string": "Yb1 As1\n1.0\n0.000000 2.985104 2.985104\n2.985104 0.000000 2.985104\n2.985104 2.985104 0.000000\nYb As\n1 1\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 As\n",
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{
"id": "mp-1215513",
"created_at": "2022-09-04T14:46:54.060926Z",
"structure_string": "Zn2 Te1 Se1\n1.0\n6.988575 -2.112695 0.000000\n6.988575 2.112695 0.000000\n6.349893 0.000000 3.603128\nZn Te Se\n2 1 1\ndirect\n0.995052 0.995052 0.995052 Zn\n0.504781 0.504781 0.504781 Zn\n0.375306 0.375306 0.375306 Te\n0.874861 0.874861 0.874861 Se\n",
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{
"id": "mp-10393",
"created_at": "2022-09-04T14:46:18.263830Z",
"structure_string": "Sm2 Ga2 Sb4\n1.0\n2.167716 -11.224757 0.000000\n2.167716 11.224757 0.000000\n0.000000 0.000000 4.372711\nSm Ga Sb\n2 2 4\ndirect\n0.862724 0.137276 0.250000 Sm\n0.137276 0.862724 0.750000 Sm\n0.158370 0.158370 0.000000 Ga\n0.841630 0.841630 0.500000 Ga\n0.249778 0.750222 0.250000 Sb\n0.750222 0.249778 0.750000 Sb\n0.407677 0.592323 0.750000 Sb\n0.592323 0.407677 0.250000 Sb\n",
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{
"id": "mp-1192374",
"created_at": "2022-09-04T14:41:06.009848Z",
"structure_string": "K4 Ge12 As12\n1.0\n3.875004 0.000000 0.000000\n0.000000 10.148493 0.000000\n0.000000 0.000000 18.938802\nK Ge As\n4 12 12\ndirect\n0.250000 0.221308 0.542581 K\n0.250000 0.721308 0.957419 K\n0.750000 0.778692 0.457419 K\n0.750000 0.278692 0.042581 K\n0.250000 0.307699 0.843289 Ge\n0.250000 0.807699 0.656711 Ge\n0.750000 0.692301 0.156711 Ge\n0.750000 0.192301 0.343289 Ge\n0.250000 0.413558 0.243737 Ge\n0.250000 0.913558 0.256263 Ge\n0.750000 0.586442 0.756263 Ge\n0.750000 0.086442 0.743737 Ge\n0.250000 0.520576 0.368733 Ge\n0.250000 0.020576 0.131267 Ge\n0.750000 0.479424 0.631267 Ge\n0.750000 0.979424 0.868733 Ge\n0.250000 0.043861 0.369292 As\n0.250000 0.543861 0.130708 As\n0.750000 0.956139 0.630708 As\n0.750000 0.456139 0.869292 As\n0.250000 0.114060 0.920493 As\n0.250000 0.614060 0.579507 As\n0.750000 0.885940 0.079507 As\n0.750000 0.385940 0.420493 As\n0.250000 0.238774 0.718782 As\n0.250000 0.738774 0.781218 As\n0.750000 0.761226 0.281218 As\n0.750000 0.261226 0.218782 As\n",
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"formula_full": "K4 Ge12 As12",
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"updated_at": "2021-11-28T01:35:19.565000Z",
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{
"id": "mp-1221311",
"created_at": "2022-09-04T14:42:41.976850Z",
"structure_string": "Na8 Eu4 P8 Pb2\n1.0\n8.360970 4.822716 0.000000\n-8.360970 4.822716 0.000000\n0.000000 0.249807 7.256239\nNa Eu P Pb\n8 4 8 2\ndirect\n0.072051 0.533550 0.623031 Na\n0.533550 0.072051 0.123031 Na\n0.276686 0.134179 0.810312 Na\n0.863379 0.710914 0.777183 Na\n0.864314 0.147961 0.789988 Na\n0.710914 0.863379 0.277183 Na\n0.134179 0.276686 0.310312 Na\n0.147961 0.864314 0.289988 Na\n0.467817 0.942676 0.616699 Eu\n0.463484 0.516804 0.624565 Eu\n0.942676 0.467817 0.116699 Eu\n0.516804 0.463484 0.124565 Eu\n0.629657 0.807852 0.859839 P\n0.187794 0.369491 0.907780 P\n0.179042 0.809306 0.886644 P\n0.369491 0.187794 0.407780 P\n0.807852 0.629657 0.359839 P\n0.809306 0.179042 0.386644 P\n0.665089 0.341949 0.872215 P\n0.341949 0.665089 0.372215 P\n0.677866 0.340736 0.507326 Pb\n0.340736 0.677866 0.007326 Pb\n",
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{
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"created_at": "2022-09-04T14:42:22.351348Z",
"structure_string": "Lu6 Sn2\n1.0\n3.354603 -5.810342 0.000000\n3.354603 5.810342 0.000000\n0.000000 0.000000 5.458578\nLu Sn\n6 2\ndirect\n0.169210 0.338421 0.250000 Lu\n0.661579 0.830790 0.250000 Lu\n0.169210 0.830790 0.250000 Lu\n0.830790 0.661579 0.750000 Lu\n0.338421 0.169210 0.750000 Lu\n0.830790 0.169210 0.750000 Lu\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n",
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{
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"structure_string": "Eu4 Mg2 S8\n1.0\n0.000000 5.710186 5.710186\n5.710186 0.000000 5.710186\n5.710186 5.710186 0.000000\nEu Mg S\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Eu\n0.125000 0.125000 0.625000 Eu\n0.625000 0.125000 0.125000 Eu\n0.125000 0.125000 0.125000 Eu\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.877158 0.877158 0.877158 S\n0.368525 0.877158 0.877158 S\n0.877158 0.368525 0.877158 S\n0.877158 0.877158 0.368525 S\n0.372842 0.372842 0.881475 S\n0.372842 0.881475 0.372842 S\n0.881475 0.372842 0.372842 S\n0.372842 0.372842 0.372842 S\n",
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{
"id": "mp-978083",
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"structure_string": "Pr2 Zn1 Ag1\n1.0\n0.000000 3.760908 3.760908\n3.760908 0.000000 3.760908\n3.760908 3.760908 0.000000\nPr Zn Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ag\n",
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{
"id": "mp-1226696",
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"structure_string": "Cs2 Mo18 S18\n1.0\n4.714840 -8.166342 0.000000\n4.714840 8.166342 0.000000\n0.000000 0.000000 13.125198\nCs Mo S\n2 18 18\ndirect\n0.666667 0.333333 0.250000 Cs\n0.333333 0.666667 0.750000 Cs\n0.179262 0.027585 0.250000 Mo\n0.180737 0.028331 0.583216 Mo\n0.180737 0.028331 0.916784 Mo\n0.972415 0.151677 0.250000 Mo\n0.971669 0.152405 0.583216 Mo\n0.971669 0.152405 0.916784 Mo\n0.848323 0.820738 0.250000 Mo\n0.847595 0.819263 0.583216 Mo\n0.847595 0.819263 0.916784 Mo\n0.819263 0.971669 0.083216 Mo\n0.819263 0.971669 0.416784 Mo\n0.820738 0.972415 0.750000 Mo\n0.028331 0.847595 0.083216 Mo\n0.028331 0.847595 0.416784 Mo\n0.027585 0.848323 0.750000 Mo\n0.152405 0.180737 0.083216 Mo\n0.152405 0.180737 0.416784 Mo\n0.151677 0.179262 0.750000 Mo\n0.051512 0.723125 0.250000 S\n0.051604 0.723271 0.583486 S\n0.051604 0.723271 0.916514 S\n0.276875 0.328388 0.250000 S\n0.276729 0.328333 0.583486 S\n0.276729 0.328333 0.916514 S\n0.671612 0.948488 0.250000 S\n0.671667 0.948396 0.583486 S\n0.671667 0.948396 0.916514 S\n0.948396 0.276729 0.083486 S\n0.948396 0.276729 0.416514 S\n0.948488 0.276875 0.750000 S\n0.723271 0.671667 0.083486 S\n0.723271 0.671667 0.416514 S\n0.723125 0.671612 0.750000 S\n0.328333 0.051604 0.083486 S\n0.328333 0.051604 0.416514 S\n0.328388 0.051512 0.750000 S\n",
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{
"id": "mp-1200468",
"created_at": "2022-09-04T14:44:10.565901Z",
"structure_string": "Rb4 Na32 Ga12 As24\n1.0\n23.102149 0.000000 0.000000\n0.000000 4.859197 0.000000\n0.000000 0.000000 17.059333\nRb Na Ga As\n4 32 12 24\ndirect\n0.502465 0.250000 0.808734 Rb\n0.002465 0.250000 0.691266 Rb\n0.497535 0.750000 0.191266 Rb\n0.997535 0.750000 0.308734 Rb\n0.552121 0.250000 0.032570 Na\n0.052121 0.250000 0.467430 Na\n0.447879 0.750000 0.967430 Na\n0.947879 0.750000 0.532570 Na\n0.557209 0.250000 0.351200 Na\n0.057209 0.250000 0.148800 Na\n0.442791 0.750000 0.648800 Na\n0.942791 0.750000 0.851200 Na\n0.679252 0.250000 0.920749 Na\n0.179252 0.250000 0.579251 Na\n0.320748 0.750000 0.079251 Na\n0.820748 0.750000 0.420749 Na\n0.681534 0.250000 0.692257 Na\n0.181534 0.250000 0.807743 Na\n0.318466 0.750000 0.307743 Na\n0.818466 0.750000 0.192257 Na\n0.690630 0.250000 0.457960 Na\n0.190630 0.250000 0.042040 Na\n0.309370 0.750000 0.542040 Na\n0.809370 0.750000 0.957960 Na\n0.837322 0.250000 0.798622 Na\n0.337322 0.250000 0.701378 Na\n0.162678 0.750000 0.201378 Na\n0.662678 0.750000 0.298622 Na\n0.841035 0.250000 0.581666 Na\n0.341035 0.250000 0.918334 Na\n0.158965 0.750000 0.418334 Na\n0.658965 0.750000 0.081666 Na\n0.040775 0.250000 0.944789 Na\n0.540775 0.250000 0.555211 Na\n0.959225 0.750000 0.055211 Na\n0.459225 0.750000 0.444789 Na\n0.715462 0.250000 0.190843 Ga\n0.215462 0.250000 0.309157 Ga\n0.284538 0.750000 0.809157 Ga\n0.784538 0.750000 0.690843 Ga\n0.864054 0.250000 0.069354 Ga\n0.364054 0.250000 0.430646 Ga\n0.135946 0.750000 0.930646 Ga\n0.635946 0.750000 0.569354 Ga\n0.872345 0.250000 0.309265 Ga\n0.372345 0.250000 0.190735 Ga\n0.127655 0.750000 0.690735 Ga\n0.627655 0.750000 0.809265 Ga\n0.612983 0.250000 0.191911 As\n0.112983 0.250000 0.308090 As\n0.387017 0.750000 0.808090 As\n0.887017 0.750000 0.691910 As\n0.759658 0.250000 0.062102 As\n0.259658 0.250000 0.437898 As\n0.240342 0.750000 0.937898 As\n0.740342 0.750000 0.562102 As\n0.766618 0.250000 0.315376 As\n0.266618 0.250000 0.184624 As\n0.233382 0.750000 0.684624 As\n0.733382 0.750000 0.815376 As\n0.910606 0.250000 0.944375 As\n0.410606 0.250000 0.555625 As\n0.089394 0.750000 0.055625 As\n0.589394 0.750000 0.444375 As\n0.917077 0.250000 0.435644 As\n0.417077 0.250000 0.064356 As\n0.082923 0.750000 0.564356 As\n0.582923 0.750000 0.935644 As\n0.925313 0.250000 0.184539 As\n0.425313 0.250000 0.315461 As\n0.074687 0.750000 0.815461 As\n0.574687 0.750000 0.684539 As\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Ga",
"As"
],
"chemical_system": "As-Ga-Na-Rb",
"density": 3.2189757129505745,
"density_atomic": 0.03759703205509069,
"volume": 1915.044780516155,
"volume_molar": 16.01759615273832,
"formula_full": "Rb4 Na32 Ga12 As24",
"formula_reduced": "RbNa8(GaAs2)3",
"formula_anonymous": "AB3C6D8",
"energy": -226.8494424,
"energy_per_atom": -3.1506866999999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.8494424,
"band_gap": 0.4329,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0672345,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.724000Z",
"spacegroup": 62
}
]
}