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{
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{
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"structure_string": "Nb24 Cu5 S40\n1.0\n1.678889 13.165393 0.000000\n-1.678889 13.165393 0.000000\n0.000000 2.181294 29.003385\nNb Cu S\n24 5 40\ndirect\n0.121645 0.121645 0.991641 Nb\n0.622100 0.622100 0.893716 Nb\n0.122014 0.122014 0.790977 Nb\n0.377949 0.377949 0.907218 Nb\n0.621863 0.621863 0.691460 Nb\n0.878132 0.878132 0.808413 Nb\n0.122499 0.122499 0.591572 Nb\n0.378053 0.378053 0.709145 Nb\n0.622433 0.622433 0.493526 Nb\n0.877905 0.877905 0.606233 Nb\n0.124111 0.124111 0.390599 Nb\n0.378134 0.378134 0.507695 Nb\n0.000373 0.000373 0.395651 Nb\n0.625278 0.625278 0.291576 Nb\n0.875890 0.875890 0.409351 Nb\n0.000415 0.000415 0.195030 Nb\n0.499768 0.499768 0.305248 Nb\n0.124968 0.124968 0.191977 Nb\n0.375157 0.375157 0.308047 Nb\n0.500495 0.500495 0.104309 Nb\n0.624284 0.624284 0.091137 Nb\n0.875050 0.875050 0.208395 Nb\n0.376968 0.376968 0.109558 Nb\n0.878035 0.878035 0.007006 Nb\n0.732200 0.732200 0.683488 Cu\n0.767757 0.767757 0.816380 Cu\n0.767525 0.767525 0.416620 Cu\n0.267330 0.267330 0.116788 Cu\n0.767437 0.767437 0.014568 Cu\n0.315989 0.315989 0.977217 S\n0.437111 0.437111 0.970049 S\n0.817058 0.817058 0.879510 S\n0.937550 0.937550 0.870477 S\n0.062188 0.062188 0.929279 S\n0.182350 0.182350 0.921822 S\n0.316353 0.316353 0.777905 S\n0.437348 0.437348 0.771106 S\n0.563950 0.563950 0.829640 S\n0.682517 0.682517 0.821745 S\n0.817558 0.817558 0.678348 S\n0.936094 0.936094 0.670331 S\n0.062697 0.062697 0.728939 S\n0.183571 0.183571 0.722160 S\n0.317752 0.317752 0.578136 S\n0.437611 0.437611 0.570367 S\n0.563005 0.563005 0.629321 S\n0.682906 0.682906 0.620154 S\n0.816279 0.816279 0.480683 S\n0.939075 0.939075 0.469948 S\n0.062381 0.062381 0.530073 S\n0.183067 0.183067 0.521040 S\n0.314570 0.314570 0.377534 S\n0.436179 0.436179 0.372187 S\n0.561265 0.561265 0.430659 S\n0.682759 0.682759 0.421219 S\n0.815684 0.815684 0.278829 S\n0.938233 0.938233 0.270581 S\n0.063645 0.063645 0.328514 S\n0.184570 0.184570 0.321030 S\n0.315043 0.315043 0.180496 S\n0.436773 0.436773 0.171358 S\n0.561782 0.561782 0.229663 S\n0.684496 0.684496 0.220962 S\n0.816315 0.816315 0.079130 S\n0.939196 0.939196 0.069265 S\n0.064130 0.064130 0.128372 S\n0.183663 0.183663 0.121046 S\n0.561167 0.561167 0.029968 S\n0.682849 0.682849 0.020112 S\n",
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{
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{
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{
"id": "mp-1096354",
"created_at": "2022-09-04T14:42:39.359273Z",
"structure_string": "Ta2 Fe1 Re1\n1.0\n-4.612847 5.119418 7.214874\n4.612847 -5.119418 7.214874\n4.612847 5.119418 -7.214874\nTa Fe Re\n2 1 1\ndirect\n0.000000 0.246299 0.246299 Ta\n0.000000 0.753701 0.753701 Ta\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Re\n",
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{
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"structure_string": "Ta4 Tl2 O12\n1.0\n-3.767394 3.773915 5.336266\n3.767394 -3.773915 5.336266\n3.767394 3.773915 -5.336266\nTa Tl O\n4 2 12\ndirect\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.500000 0.500000 Tl\n0.500000 0.000000 0.000000 Tl\n0.057267 0.307267 0.750000 O\n0.687430 0.941877 0.375965 O\n0.065911 0.941877 0.754447 O\n0.687430 0.311465 0.745553 O\n0.313803 0.063803 0.250000 O\n0.934089 0.688535 0.875965 O\n0.065911 0.311465 0.124035 O\n0.686197 0.936197 0.750000 O\n0.312570 0.688535 0.254447 O\n0.934089 0.058123 0.245553 O\n0.942733 0.692733 0.250000 O\n0.312570 0.058123 0.624035 O\n",
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{
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"structure_string": "Li8 Mo6 O16\n1.0\n10.961455 -2.915249 0.000000\n10.961455 2.915249 0.000000\n10.186132 0.000000 4.989479\nLi Mo O\n8 6 16\ndirect\n0.245598 0.245598 0.245598 Li\n0.174203 0.174203 0.174203 Li\n0.825797 0.825797 0.825797 Li\n0.684985 0.684985 0.684985 Li\n0.754402 0.754402 0.754402 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.315015 0.315015 0.315015 Li\n0.714484 0.267886 0.267886 Mo\n0.732114 0.732114 0.285516 Mo\n0.267886 0.714484 0.267886 Mo\n0.285516 0.732114 0.732114 Mo\n0.732114 0.285516 0.732114 Mo\n0.267886 0.267886 0.714484 Mo\n0.621970 0.112656 0.112656 O\n0.619710 0.619710 0.128571 O\n0.887344 0.378030 0.887344 O\n0.112656 0.112656 0.621970 O\n0.884217 0.884217 0.884217 O\n0.380290 0.380290 0.871429 O\n0.128571 0.619710 0.619710 O\n0.380290 0.871429 0.380290 O\n0.628131 0.628131 0.628131 O\n0.115783 0.115783 0.115783 O\n0.887344 0.887344 0.378030 O\n0.871429 0.380290 0.380290 O\n0.378030 0.887344 0.887344 O\n0.112656 0.621970 0.112656 O\n0.371869 0.371869 0.371869 O\n0.619710 0.128571 0.619710 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O",
"density": 4.619779117025487,
"density_atomic": 0.09407889323637243,
"volume": 318.88130236210634,
"volume_molar": 6.401160295189083,
"formula_full": "Li8 Mo6 O16",
"formula_reduced": "Li4Mo3O8",
"formula_anonymous": "A3B4C8",
"energy": -220.8115113,
"energy_per_atom": -7.36038371,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.6075113,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.198000Z",
"spacegroup": 166
},
{
"id": "mp-5506",
"created_at": "2022-09-04T14:42:29.540041Z",
"structure_string": "Ba4 Al8 Si8\n1.0\n4.261700 0.000000 0.000000\n0.000000 10.141215 0.000000\n0.000000 0.000000 10.944222\nBa Al Si\n4 8 8\ndirect\n0.250000 0.247783 0.174768 Ba\n0.750000 0.752217 0.825232 Ba\n0.250000 0.747783 0.325232 Ba\n0.750000 0.252217 0.674768 Ba\n0.250000 0.600680 0.047359 Al\n0.750000 0.399320 0.952641 Al\n0.250000 0.100680 0.452641 Al\n0.750000 0.899320 0.547359 Al\n0.250000 0.541634 0.618661 Al\n0.750000 0.458366 0.381339 Al\n0.250000 0.041634 0.881339 Al\n0.750000 0.958366 0.118661 Al\n0.250000 0.976012 0.655985 Si\n0.750000 0.023988 0.344015 Si\n0.250000 0.476012 0.844015 Si\n0.750000 0.523988 0.155985 Si\n0.250000 0.354767 0.458661 Si\n0.750000 0.645233 0.541339 Si\n0.250000 0.854767 0.041339 Si\n0.750000 0.145233 0.958661 Si\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"Al",
"Si"
],
"chemical_system": "Al-Ba-Si",
"density": 3.4750273675791843,
"density_atomic": 0.04228362738179754,
"volume": 472.9963165035764,
"volume_molar": 14.242251984730242,
"formula_full": "Ba4 Al8 Si8",
"formula_reduced": "Ba(AlSi)2",
"formula_anonymous": "AB2C2",
"energy": -86.43080008,
"energy_per_atom": -4.321540004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.99880008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.461000Z",
"spacegroup": 62
}
]
}