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{
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{
"id": "mp-865436",
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{
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{
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"structure_string": "Pu2 W2 C3\n1.0\n1.642238 5.991732 0.000000\n-1.642238 5.991732 0.000000\n0.000000 2.260967 5.230076\nPu W C\n2 2 3\ndirect\n0.605643 0.605643 0.190919 Pu\n0.394357 0.394357 0.809081 Pu\n0.843703 0.843703 0.326788 W\n0.156297 0.156297 0.673212 W\n0.749258 0.749258 0.744039 C\n0.250742 0.250742 0.255961 C\n0.000000 0.000000 0.000000 C\n",
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{
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"structure_string": "Gd12 Ta4 O28\n1.0\n7.571951 0.000000 0.000000\n0.000000 7.613442 0.000000\n0.000000 0.000000 10.757026\nGd Ta O\n12 4 28\ndirect\n0.011490 0.791403 0.250000 Gd\n0.252210 0.965919 0.520182 Gd\n0.252210 0.965919 0.979818 Gd\n0.247790 0.465919 0.020182 Gd\n0.247790 0.465919 0.479818 Gd\n0.488510 0.291403 0.750000 Gd\n0.511490 0.708597 0.250000 Gd\n0.752210 0.534081 0.520182 Gd\n0.752210 0.534081 0.979818 Gd\n0.747790 0.034081 0.020182 Gd\n0.747790 0.034081 0.479818 Gd\n0.988510 0.208597 0.750000 Gd\n0.998787 0.748733 0.750000 Ta\n0.501213 0.248733 0.250000 Ta\n0.498787 0.751267 0.750000 Ta\n0.001213 0.251267 0.250000 Ta\n0.034197 0.048737 0.125657 O\n0.034197 0.048737 0.374343 O\n0.037903 0.583242 0.614464 O\n0.037903 0.583242 0.885536 O\n0.248151 0.326237 0.250000 O\n0.254793 0.731602 0.116744 O\n0.254793 0.731602 0.383256 O\n0.245207 0.231602 0.616744 O\n0.245207 0.231602 0.883256 O\n0.251849 0.826237 0.750000 O\n0.462097 0.083242 0.114464 O\n0.462097 0.083242 0.385536 O\n0.465803 0.548737 0.625657 O\n0.465803 0.548737 0.874343 O\n0.534197 0.451263 0.125657 O\n0.534197 0.451263 0.374343 O\n0.537903 0.916758 0.614464 O\n0.537903 0.916758 0.885536 O\n0.748151 0.173763 0.250000 O\n0.754793 0.768398 0.116744 O\n0.754793 0.768398 0.383256 O\n0.745207 0.268398 0.616744 O\n0.745207 0.268398 0.883256 O\n0.751849 0.673763 0.750000 O\n0.962097 0.416758 0.114464 O\n0.962097 0.416758 0.385536 O\n0.965803 0.951263 0.625657 O\n0.965803 0.951263 0.874343 O\n",
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{
"id": "mp-753421",
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{
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"created_at": "2022-09-04T14:40:38.136083Z",
"structure_string": "Pu2 Os4\n1.0\n0.000000 3.731542 3.731542\n3.731542 0.000000 3.731542\n3.731542 3.731542 0.000000\nPu Os\n2 4\ndirect\n0.500000 0.500000 0.500000 Pu\n0.750000 0.750000 0.750000 Pu\n0.125000 0.125000 0.125000 Os\n0.625000 0.125000 0.125000 Os\n0.125000 0.625000 0.125000 Os\n0.125000 0.125000 0.625000 Os\n",
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{
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{
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{
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{
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"id": "mp-42",
"created_at": "2022-09-04T14:45:55.641681Z",
"structure_string": "Ta30\n1.0\n10.247595 0.000000 0.000000\n0.000000 10.247595 0.000000\n0.000000 0.000000 5.346795\nTa\n30\ndirect\n0.500000 0.000000 0.242766 Ta\n0.000000 0.500000 0.757234 Ta\n0.761328 0.932621 0.243334 Ta\n0.067379 0.761328 0.756666 Ta\n0.932621 0.238672 0.756666 Ta\n0.238672 0.067379 0.243334 Ta\n0.261328 0.567379 0.756666 Ta\n0.738672 0.432621 0.756666 Ta\n0.432621 0.261328 0.243334 Ta\n0.567379 0.738672 0.243334 Ta\n0.034779 0.871117 0.257104 Ta\n0.128883 0.034779 0.742896 Ta\n0.871117 0.965221 0.742896 Ta\n0.965221 0.128883 0.257104 Ta\n0.534779 0.628883 0.742896 Ta\n0.465221 0.371117 0.742896 Ta\n0.371117 0.534779 0.257104 Ta\n0.628883 0.465221 0.257104 Ta\n0.604817 0.895183 0.740514 Ta\n0.104817 0.604817 0.259486 Ta\n0.895183 0.395183 0.259486 Ta\n0.395183 0.104817 0.740514 Ta\n0.818988 0.681012 0.002362 Ta\n0.318988 0.818988 0.997638 Ta\n0.681012 0.181012 0.997638 Ta\n0.181012 0.318988 0.002362 Ta\n0.318717 0.818717 0.499279 Ta\n0.181283 0.318717 0.500721 Ta\n0.818717 0.681283 0.500721 Ta\n0.681283 0.181283 0.499279 Ta\n",
"nsites": 30,
"nelements": 1,
"elements": [
"Ta"
],
"chemical_system": "Ta",
"density": 16.05411656414693,
"density_atomic": 0.053429832811609054,
"volume": 561.4840702530086,
"volume_molar": 11.271120351871154,
"formula_full": "Ta30",
"formula_reduced": "Ta",
"formula_anonymous": "A",
"energy": -355.52333963,
"energy_per_atom": -11.850777987666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.52333963,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043754,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.718000Z",
"spacegroup": 113
}
]
}