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{
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{
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{
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{
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{
"id": "mp-541",
"created_at": "2022-09-04T14:39:20.899196Z",
"structure_string": "Ta6 Sb2\n1.0\n5.302976 0.000000 0.000000\n0.000000 5.302976 0.000000\n0.000000 0.000000 5.302976\nTa Sb\n6 2\ndirect\n0.250000 0.000000 0.500000 Ta\n0.750000 0.000000 0.500000 Ta\n0.000000 0.500000 0.250000 Ta\n0.000000 0.500000 0.750000 Ta\n0.500000 0.750000 0.000000 Ta\n0.500000 0.250000 0.000000 Ta\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n",
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{
"id": "mp-29589",
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"structure_string": "Ta6 Se16 Br12\n1.0\n7.730344 0.000000 0.000000\n1.455725 11.455978 0.000000\n2.327578 3.887348 12.227640\nTa Se Br\n6 16 12\ndirect\n0.399353 0.500256 0.245524 Ta\n0.600647 0.499744 0.754476 Ta\n0.997600 0.002314 0.123621 Ta\n0.002400 0.997686 0.876379 Ta\n0.998583 0.001552 0.374887 Ta\n0.001417 0.998448 0.625113 Ta\n0.786493 0.887495 0.311534 Se\n0.213507 0.112505 0.688466 Se\n0.240390 0.896066 0.245993 Se\n0.759610 0.103934 0.754007 Se\n0.212122 0.116206 0.203106 Se\n0.787878 0.883794 0.796894 Se\n0.998098 0.804740 0.058057 Se\n0.001902 0.195260 0.941943 Se\n0.741582 0.942465 0.042823 Se\n0.258418 0.057535 0.957177 Se\n0.273416 0.953721 0.482704 Se\n0.726584 0.046279 0.517296 Se\n0.060177 0.806347 0.546617 Se\n0.251463 0.894188 0.760709 Se\n0.939823 0.193653 0.453383 Se\n0.748537 0.105812 0.239291 Se\n0.808487 0.577056 0.844983 Br\n0.191513 0.422944 0.155017 Br\n0.332520 0.597430 0.845731 Br\n0.639061 0.695625 0.594661 Br\n0.596770 0.577214 0.337770 Br\n0.403230 0.422786 0.662230 Br\n0.135274 0.606221 0.337692 Br\n0.864726 0.393779 0.662308 Br\n0.419913 0.691925 0.079924 Br\n0.580087 0.308075 0.920076 Br\n0.360939 0.304375 0.405339 Br\n0.667480 0.402570 0.154269 Br\n",
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{
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"structure_string": "Ta6 Se18\n1.0\n3.521238 0.000000 0.000000\n0.000000 10.489234 0.000000\n0.000000 5.218965 14.931683\nTa Se\n6 18\ndirect\n0.250000 0.468197 0.883713 Ta\n0.750000 0.531803 0.116287 Ta\n0.750000 0.883063 0.792598 Ta\n0.250000 0.116937 0.207402 Ta\n0.250000 0.159732 0.539539 Ta\n0.750000 0.840268 0.460461 Ta\n0.750000 0.621500 0.932243 Se\n0.250000 0.378500 0.067757 Se\n0.750000 0.264282 0.918581 Se\n0.250000 0.735718 0.081419 Se\n0.750000 0.444069 0.764586 Se\n0.250000 0.555931 0.235414 Se\n0.250000 0.909892 0.910936 Se\n0.750000 0.090108 0.089064 Se\n0.250000 0.083068 0.723783 Se\n0.750000 0.916932 0.276217 Se\n0.250000 0.722202 0.751963 Se\n0.750000 0.277798 0.248037 Se\n0.750000 0.326556 0.575581 Se\n0.250000 0.673444 0.424419 Se\n0.750000 0.960965 0.593542 Se\n0.250000 0.039035 0.406458 Se\n0.750000 0.316424 0.424307 Se\n0.250000 0.683576 0.575693 Se\n",
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{
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{
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"structure_string": "Ta6 Si12 N22\n1.0\n9.699488 0.000000 0.000000\n0.000000 9.699488 0.000000\n0.000000 0.000000 4.815769\nTa Si N\n6 12 22\ndirect\n0.326340 0.826340 0.945556 Ta\n0.673660 0.173660 0.945556 Ta\n0.173660 0.326340 0.945556 Ta\n0.826340 0.673660 0.945556 Ta\n0.500000 0.500000 0.004337 Ta\n0.000000 0.000000 0.004337 Ta\n0.404028 0.314064 0.527957 Si\n0.595972 0.685936 0.527957 Si\n0.095972 0.814064 0.527957 Si\n0.904028 0.185936 0.527957 Si\n0.314064 0.595972 0.527957 Si\n0.685936 0.404028 0.527957 Si\n0.814064 0.904028 0.527957 Si\n0.185936 0.095972 0.527957 Si\n0.872481 0.372481 0.028231 Si\n0.127519 0.627519 0.028231 Si\n0.627519 0.872481 0.028231 Si\n0.372481 0.127519 0.028231 Si\n0.312888 0.441292 0.699564 N\n0.687112 0.558708 0.699564 N\n0.187112 0.941292 0.699564 N\n0.812888 0.058708 0.699564 N\n0.441292 0.687112 0.699564 N\n0.558708 0.312888 0.699564 N\n0.941292 0.812888 0.699564 N\n0.058708 0.187112 0.699564 N\n0.392161 0.300180 0.172790 N\n0.607839 0.699820 0.172790 N\n0.107839 0.800180 0.172790 N\n0.892161 0.199820 0.172790 N\n0.300180 0.607839 0.172790 N\n0.699820 0.392161 0.172790 N\n0.800180 0.892161 0.172790 N\n0.199820 0.107839 0.172790 N\n0.823335 0.323335 0.694497 N\n0.176665 0.676665 0.694497 N\n0.676665 0.823335 0.694497 N\n0.323335 0.176665 0.694497 N\n0.500000 0.000000 0.026394 N\n0.000000 0.500000 0.026394 N\n",
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"energy_uncorrected": -342.70718742,
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"updated_at": "2021-11-28T01:35:12.112000Z",
"spacegroup": 100
},
{
"id": "mp-1189212",
"created_at": "2022-09-04T14:40:31.474526Z",
"structure_string": "Ta6 Si6 Ru6\n1.0\n-3.256703 3.666768 5.597988\n3.256703 -3.666768 5.597988\n3.256703 3.666768 -5.597988\nTa Si Ru\n6 6 6\ndirect\n0.946642 0.903660 0.457019 Ta\n0.053358 0.510377 0.957019 Ta\n0.530976 0.504953 0.473976 Ta\n0.469024 0.943000 0.973976 Ta\n0.748191 0.081544 0.833353 Ta\n0.251809 0.085162 0.333353 Ta\n0.722107 0.471771 0.249664 Si\n0.277893 0.527557 0.749664 Si\n0.670399 0.170107 0.507728 Si\n0.329601 0.837329 0.499708 Si\n0.162379 0.170107 0.999708 Si\n0.837621 0.837329 0.007728 Si\n0.500000 0.750082 0.250082 Ru\n0.000000 0.750082 0.750082 Ru\n0.906703 0.254180 0.409893 Ru\n0.093297 0.503190 0.347477 Ru\n0.344287 0.254180 0.847477 Ru\n0.655713 0.503190 0.909893 Ru\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Si",
"Ru"
],
"chemical_system": "Ru-Si-Ta",
"density": 11.55455718853079,
"density_atomic": 0.06731610261666487,
"volume": 267.39515955791376,
"volume_molar": 8.9460627188912,
"formula_full": "Ta6 Si6 Ru6",
"formula_reduced": "TaSiRu",
"formula_anonymous": "ABC",
"energy": -170.97319944,
"energy_per_atom": -9.49851108,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -170.97319944,
"band_gap": 0.0,
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"total_magnetization": 2.42e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.555000Z",
"spacegroup": 46
},
{
"id": "mp-4502",
"created_at": "2022-09-04T14:42:23.971451Z",
"structure_string": "Ta6 Si7 Ni16\n1.0\n0.000000 5.616261 5.616261\n5.616261 0.000000 5.616261\n5.616261 5.616261 0.000000\nTa Si Ni\n6 7 16\ndirect\n0.797160 0.202840 0.797160 Ta\n0.202841 0.202841 0.797160 Ta\n0.797160 0.797160 0.202841 Ta\n0.797160 0.202840 0.202840 Ta\n0.202840 0.797160 0.797160 Ta\n0.202840 0.797160 0.202841 Ta\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.000000 Si\n0.501500 0.832833 0.832833 Ni\n0.832833 0.501500 0.832833 Ni\n0.832833 0.832833 0.501500 Ni\n0.167167 0.498500 0.167167 Ni\n0.167167 0.167167 0.498500 Ni\n0.498500 0.167167 0.167167 Ni\n0.832833 0.832833 0.832833 Ni\n0.383327 0.383327 0.383327 Ni\n0.149981 0.616673 0.616673 Ni\n0.616673 0.149981 0.616673 Ni\n0.616673 0.616673 0.149981 Ni\n0.383327 0.850019 0.383327 Ni\n0.383327 0.383327 0.850019 Ni\n0.850019 0.383327 0.383327 Ni\n0.616673 0.616673 0.616673 Ni\n0.167167 0.167167 0.167167 Ni\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Ta",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Ta",
"density": 10.411184618853541,
"density_atomic": 0.08185140820729515,
"volume": 354.30056287553674,
"volume_molar": 7.357406417185215,
"formula_full": "Ta6 Si7 Ni16",
"formula_reduced": "Ta6Si7Ni16",
"formula_anonymous": "A6B7C16",
"energy": -219.12272387,
"energy_per_atom": -7.555955995517241,
"energy_above_hull": null,
"is_stable": null,
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"updated_at": "2021-11-28T01:35:42.852000Z",
"spacegroup": 225
}
]
}