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{
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{
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{
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"created_at": "2022-09-04T14:44:11.748538Z",
"structure_string": "Dy12 In2 Co4\n1.0\n-4.702264 4.827076 4.994047\n4.702264 -4.827076 4.994047\n4.702264 4.827076 -4.994047\nDy In Co\n12 2 4\ndirect\n0.442609 0.234377 0.208233 Dy\n0.557391 0.765623 0.791767 Dy\n0.026144 0.234377 0.791767 Dy\n0.973856 0.765623 0.208233 Dy\n0.185004 0.286697 0.471701 Dy\n0.814996 0.713303 0.528299 Dy\n0.185004 0.713303 0.898307 Dy\n0.814996 0.286697 0.101693 Dy\n0.318557 0.626766 0.308209 Dy\n0.681443 0.373234 0.691791 Dy\n0.318557 0.010348 0.691791 Dy\n0.681443 0.989652 0.308209 Dy\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.366671 0.000000 0.366671 Co\n0.633329 0.000000 0.633329 Co\n0.111988 0.611988 0.500000 Co\n0.888012 0.388012 0.500000 Co\n",
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{
"id": "mp-652180",
"created_at": "2022-09-04T14:42:20.607634Z",
"structure_string": "Au2 C10 S8 Cl8\n1.0\n5.735373 7.593629 0.000000\n-5.735373 7.593629 0.000000\n0.000000 0.800828 8.097531\nAu C S Cl\n2 10 8 8\ndirect\n0.856591 0.856591 0.114288 Au\n0.143409 0.143409 0.885712 Au\n0.346470 0.466041 0.673435 C\n0.478965 0.478965 0.925626 C\n0.918853 0.354505 0.397226 C\n0.466041 0.346470 0.673435 C\n0.354505 0.918853 0.397226 C\n0.521035 0.521035 0.074374 C\n0.645495 0.081147 0.602774 C\n0.081147 0.645495 0.602774 C\n0.533959 0.653530 0.326565 C\n0.653530 0.533959 0.326565 C\n0.211448 0.509508 0.523030 S\n0.676635 0.420928 0.165640 S\n0.579072 0.323365 0.834360 S\n0.788552 0.490492 0.476970 S\n0.490492 0.788552 0.476970 S\n0.509508 0.211448 0.523030 S\n0.420928 0.676635 0.165640 S\n0.323365 0.579072 0.834360 S\n0.966869 0.966869 0.290501 Cl\n0.948594 0.352737 0.873510 Cl\n0.051406 0.647263 0.126490 Cl\n0.748017 0.748017 0.929802 Cl\n0.352737 0.948594 0.873510 Cl\n0.033131 0.033131 0.709499 Cl\n0.647263 0.051406 0.126490 Cl\n0.251983 0.251983 0.070198 Cl\n",
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{
"id": "mp-1065711",
"created_at": "2022-09-04T14:39:43.432759Z",
"structure_string": "Na2 Ga2\n1.0\n3.028266 -3.396839 0.000000\n3.028266 3.396839 0.000000\n0.000000 0.000000 4.897751\nNa Ga\n2 2\ndirect\n0.634608 0.365392 0.250000 Na\n0.365392 0.634608 0.750000 Na\n0.086557 0.913443 0.250000 Ga\n0.913443 0.086557 0.750000 Ga\n",
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{
"id": "mp-1183709",
"created_at": "2022-09-04T14:42:07.822372Z",
"structure_string": "Ce1 Pa3\n1.0\n4.653349 0.000000 0.000000\n0.000000 4.653349 0.000000\n0.000000 0.000000 4.653349\nCe Pa\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Pa\n0.500000 0.000000 0.500000 Pa\n0.500000 0.500000 0.000000 Pa\n",
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{
"id": "mp-1213250",
"created_at": "2022-09-04T14:48:07.386138Z",
"structure_string": "Er10 Sb2 Pd4\n1.0\n-3.841796 3.841796 6.827082\n3.841796 -3.841796 6.827082\n3.841796 3.841796 -6.827082\nEr Sb Pd\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.000000 Er\n0.798921 0.298921 0.812460 Er\n0.201079 0.701079 0.187540 Er\n0.486461 0.986461 0.187540 Er\n0.298921 0.486461 0.500000 Er\n0.013539 0.201079 0.500000 Er\n0.513539 0.013539 0.812460 Er\n0.701079 0.513539 0.500000 Er\n0.986461 0.798921 0.500000 Er\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n0.137107 0.637107 0.774214 Pd\n0.862893 0.362893 0.225786 Pd\n0.637107 0.862893 0.500000 Pd\n0.362893 0.137107 0.500000 Pd\n",
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{
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{
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"id": "mp-1246178",
"created_at": "2022-09-04T14:48:11.940785Z",
"structure_string": "Ba6 W2 N6\n1.0\n8.464565 0.000057 0.000000\n-4.232231 7.330481 0.000000\n0.000000 0.000000 5.684073\nBa W N\n6 2 6\ndirect\n0.906400 0.641991 0.250000 Ba\n0.735592 0.093600 0.250000 Ba\n0.358007 0.264410 0.250000 Ba\n0.093600 0.358009 0.750000 Ba\n0.264408 0.906400 0.750000 Ba\n0.641993 0.735590 0.750000 Ba\n0.666667 0.333347 0.750000 W\n0.333333 0.666653 0.250000 W\n0.875043 0.564826 0.750000 N\n0.689784 0.124949 0.750000 N\n0.435170 0.310214 0.750000 N\n0.124957 0.435174 0.250000 N\n0.310216 0.875051 0.250000 N\n0.564830 0.689786 0.250000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"W",
"N"
],
"chemical_system": "Ba-N-W",
"density": 6.006108052573986,
"density_atomic": 0.039694431242214764,
"volume": 352.6943090473379,
"volume_molar": 15.171248388100075,
"formula_full": "Ba6 W2 N6",
"formula_reduced": "Ba3WN3",
"formula_anonymous": "AB3C3",
"energy": -99.87917732,
"energy_per_atom": -7.134226951428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.71317732,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.455000Z",
"spacegroup": 176
}
]
}