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{
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{
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{
"id": "mp-1104843",
"created_at": "2022-09-04T14:40:09.653708Z",
"structure_string": "Zn2 Cu4 Si2 Se8\n1.0\n6.511105 0.000000 0.000000\n0.000000 6.843992 0.000000\n0.000000 0.000000 7.833868\nZn Cu Si Se\n2 4 2 8\ndirect\n0.656603 0.349377 0.500000 Zn\n0.156603 0.650623 0.000000 Zn\n0.163168 0.174122 0.747167 Cu\n0.163168 0.174122 0.252833 Cu\n0.663168 0.825878 0.752833 Cu\n0.663168 0.825878 0.247167 Cu\n0.155250 0.670287 0.500000 Si\n0.655250 0.329713 0.000000 Si\n0.039505 0.350062 0.500000 Se\n0.539505 0.649938 0.000000 Se\n0.513225 0.682703 0.500000 Se\n0.013225 0.317297 0.000000 Se\n0.535090 0.162434 0.759847 Se\n0.535090 0.162434 0.240153 Se\n0.035090 0.837566 0.740153 Se\n0.035090 0.837566 0.259847 Se\n",
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{
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"created_at": "2022-09-04T14:44:29.307423Z",
"structure_string": "Ca2 Ni10 H1\n1.0\n-4.941989 0.000236 0.000058\n2.469424 4.378470 -0.000045\n0.000093 0.000031 -7.819577\nCa Ni H\n2 10 1\ndirect\n0.003427 0.999994 0.997138 Ca\n0.003488 0.999995 0.496836 Ca\n0.319086 0.631314 0.998487 Ni\n0.687761 0.368664 0.998485 Ni\n0.503566 0.000011 0.750348 Ni\n0.503550 0.500064 0.741709 Ni\n0.003463 0.499970 0.741702 Ni\n0.343583 0.680273 0.497385 Ni\n0.663301 0.319714 0.497364 Ni\n0.503548 0.000023 0.242960 Ni\n0.503608 0.500085 0.252973 Ni\n0.003482 0.499910 0.252982 Ni\n0.503237 0.999983 0.973130 H\n",
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{
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"created_at": "2022-09-04T14:44:16.108360Z",
"structure_string": "La1 Al8 Cr4\n1.0\n0.000000 0.000000 5.059952\n-4.536646 4.536646 2.529976\n-4.536646 -4.536646 2.529976\nLa Al Cr\n1 8 4\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.343472 0.656528 Al\n0.000000 0.656528 0.343472 Al\n0.656528 0.343472 0.343472 Al\n0.343472 0.656528 0.656528 Al\n0.500000 0.772304 0.227696 Al\n0.500000 0.227696 0.772304 Al\n0.727696 0.772304 0.772304 Al\n0.272304 0.227696 0.227696 Al\n0.000000 0.000000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n",
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"formula_full": "La1 Al8 Cr4",
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{
"id": "mp-1104838",
"created_at": "2022-09-04T14:47:23.223466Z",
"structure_string": "Gd2 Ga12\n1.0\n6.022490 0.000000 0.000000\n0.000000 6.022490 0.000000\n0.000000 0.000000 7.631836\nGd Ga\n2 12\ndirect\n0.000000 0.500000 0.000000 Gd\n0.500000 0.000000 0.000000 Gd\n0.500000 0.500000 0.162331 Ga\n0.000000 0.000000 0.837669 Ga\n0.500000 0.500000 0.837669 Ga\n0.000000 0.000000 0.162331 Ga\n0.186296 0.686296 0.350825 Ga\n0.813704 0.313704 0.350825 Ga\n0.686296 0.186296 0.649175 Ga\n0.313704 0.813704 0.649175 Ga\n0.186296 0.313704 0.649175 Ga\n0.813704 0.686296 0.649175 Ga\n0.686296 0.813704 0.350825 Ga\n0.313704 0.186296 0.350825 Ga\n",
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"formula_full": "Gd2 Ga12",
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"spacegroup": 125
},
{
"id": "mp-1104837",
"created_at": "2022-09-04T14:46:53.131055Z",
"structure_string": "Ta4 O10\n1.0\n0.000000 0.000000 -3.875383\n-0.000056 -6.227364 0.000000\n-7.424874 -0.000066 0.000000\nTa O\n4 10\ndirect\n0.000000 0.002232 0.999717 Ta\n0.000000 0.002759 0.499320 Ta\n0.000000 0.534189 0.749672 Ta\n0.000000 0.470802 0.249687 Ta\n0.500000 0.008574 0.998845 O\n0.500000 0.008883 0.500911 O\n0.500000 0.569890 0.749512 O\n0.500000 0.441352 0.249485 O\n0.000000 0.318765 0.936506 O\n0.000000 0.880461 0.749563 O\n0.000000 0.695155 0.431704 O\n0.000000 0.320253 0.561311 O\n0.000000 0.127957 0.249559 O\n0.000000 0.693729 0.066207 O\n",
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"density": 8.190077467714886,
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{
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"structure_string": "Re2 Cl6 O6\n1.0\n5.533106 0.000000 0.000000\n-0.737176 6.539317 0.000000\n-1.826017 -1.764246 10.131510\nRe Cl O\n2 6 6\ndirect\n0.570635 0.687710 0.812359 Re\n0.429365 0.312290 0.187641 Re\n0.307233 0.785139 0.584543 Cl\n0.692767 0.214861 0.415457 Cl\n0.346997 0.372163 0.730056 Cl\n0.653003 0.627837 0.269944 Cl\n0.819959 0.993238 0.799236 Cl\n0.180041 0.006762 0.200764 Cl\n0.784262 0.614060 0.929928 O\n0.215738 0.385940 0.070072 O\n0.369878 0.809060 0.895538 O\n0.630122 0.190940 0.104462 O\n0.681933 0.658284 0.640474 O\n0.318067 0.341716 0.359526 O\n",
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{
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{
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{
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"id": "mp-1104829",
"created_at": "2022-09-04T14:40:05.098581Z",
"structure_string": "Nb5 Sn1 Se8\n1.0\n1.729610 9.349565 0.000000\n-1.729610 9.349565 0.000000\n0.000000 2.161348 9.161780\nNb Sn Se\n5 1 8\ndirect\n0.000000 0.000000 0.000000 Nb\n0.360183 0.360183 0.998096 Nb\n0.639817 0.639817 0.001904 Nb\n0.287409 0.287409 0.369638 Nb\n0.712591 0.712591 0.630362 Nb\n0.500000 0.500000 0.500000 Sn\n0.569814 0.569814 0.800053 Se\n0.430186 0.430186 0.199947 Se\n0.083424 0.083424 0.195735 Se\n0.916576 0.916576 0.804265 Se\n0.149854 0.149854 0.492059 Se\n0.850146 0.850146 0.507941 Se\n0.240587 0.240587 0.842487 Se\n0.759413 0.759413 0.157513 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Nb",
"Sn",
"Se"
],
"chemical_system": "Nb-Se-Sn",
"density": 6.808446210495092,
"density_atomic": 0.04724747329924907,
"volume": 296.312141631974,
"volume_molar": 12.745953041462883,
"formula_full": "Nb5 Sn1 Se8",
"formula_reduced": "Nb5SnSe8",
"formula_anonymous": "AB5C8",
"energy": -96.43364943,
"energy_per_atom": -6.888117816428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.65764943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0934089,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.628000Z",
"spacegroup": 12
}
]
}