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{
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{
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{
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"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n1.672386 -2.896658 0.000000\n1.672386 2.896658 0.000000\n0.000000 0.000000 38.125805\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.000000 0.000000 0.707578 Te\n0.000000 0.000000 0.607566 Te\n0.000000 0.000000 0.093927 Mo\n0.000000 0.000000 0.469633 W\n0.333333 0.666667 0.281791 W\n0.333333 0.666667 0.657597 W\n0.000000 0.000000 0.325750 Se\n0.333333 0.666667 0.425660 Se\n0.333333 0.666667 0.513598 Se\n0.000000 0.000000 0.237800 Se\n0.333333 0.666667 0.054181 S\n0.333333 0.666667 0.133667 S\n",
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{
"id": "mp-1017053",
"created_at": "2022-09-04T14:44:20.613651Z",
"structure_string": "Mg12 Cd2 B2\n1.0\n4.806222 0.000000 0.000000\n0.000000 6.142380 0.000000\n0.000000 0.000000 11.056105\nMg Cd B\n12 2 2\ndirect\n0.000000 0.272703 0.101980 Mg\n0.000000 0.727297 0.101980 Mg\n0.000000 0.000000 0.337436 Mg\n0.500000 0.750831 0.422083 Mg\n0.500000 0.249169 0.422083 Mg\n0.500000 0.000000 0.167202 Mg\n0.000000 0.772703 0.601980 Mg\n0.000000 0.227297 0.601980 Mg\n0.000000 0.500000 0.837436 Mg\n0.500000 0.250831 0.922083 Mg\n0.500000 0.749169 0.922083 Mg\n0.500000 0.500000 0.667202 Mg\n0.000000 0.500000 0.351700 Cd\n0.000000 0.000000 0.851700 Cd\n0.500000 0.500000 0.095536 B\n0.500000 0.000000 0.595536 B\n",
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{
"id": "mp-1106039",
"created_at": "2022-09-04T14:44:21.526505Z",
"structure_string": "Sm4 As8 Au4\n1.0\n2.883453 -2.889273 0.000000\n2.883453 2.889273 0.000000\n0.000000 0.000000 20.685303\nSm As Au\n4 8 4\ndirect\n0.734737 0.265263 0.382724 Sm\n0.265263 0.734737 0.617276 Sm\n0.234737 0.765263 0.117276 Sm\n0.765263 0.234737 0.882724 Sm\n0.234435 0.765565 0.343096 As\n0.765565 0.234435 0.656904 As\n0.734435 0.265565 0.156904 As\n0.265565 0.734435 0.843096 As\n0.775817 0.775817 0.500000 As\n0.724183 0.724183 0.000000 As\n0.224183 0.224183 0.500000 As\n0.275817 0.275817 0.000000 As\n0.731376 0.768624 0.250000 Au\n0.768624 0.731376 0.750000 Au\n0.268624 0.231376 0.750000 Au\n0.231376 0.268624 0.250000 Au\n",
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{
"id": "mp-1102054",
"created_at": "2022-09-04T14:44:22.093406Z",
"structure_string": "Tb3 Ni9\n1.0\n-2.478379 -4.292678 0.000000\n2.478379 -4.292678 0.000000\n0.000000 -2.861786 8.114396\nTb Ni\n3 9\ndirect\n0.138835 0.138835 0.583496 Tb\n0.861165 0.861165 0.416504 Tb\n0.000000 0.000000 0.000000 Tb\n0.080000 0.582727 0.754545 Ni\n0.582727 0.582727 0.754545 Ni\n0.582727 0.080000 0.754545 Ni\n0.920000 0.417273 0.245455 Ni\n0.417273 0.417273 0.245455 Ni\n0.417273 0.920000 0.245455 Ni\n0.332927 0.332927 0.001218 Ni\n0.667073 0.667073 0.998782 Ni\n0.500000 0.500000 0.500000 Ni\n",
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{
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"structure_string": "Rb4 Ti6 P8 O36\n1.0\n16.985112 0.000000 0.000000\n0.000000 5.304011 0.000000\n0.000000 5.233519 8.652570\nRb Ti P O\n4 6 8 36\ndirect\n0.127668 0.467911 0.859352 Rb\n0.627668 0.532089 0.640648 Rb\n0.872332 0.532089 0.140648 Rb\n0.372332 0.467911 0.359352 Rb\n0.165683 0.955745 0.347629 Ti\n0.665683 0.044255 0.152371 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.834317 0.044255 0.652371 Ti\n0.334317 0.955745 0.847629 Ti\n0.916465 0.367949 0.826500 P\n0.416465 0.632051 0.673500 P\n0.083535 0.632051 0.173500 P\n0.583535 0.367949 0.326500 P\n0.818874 0.755617 0.423313 P\n0.318874 0.244383 0.076687 P\n0.181126 0.244383 0.576687 P\n0.681126 0.755617 0.923313 P\n0.278953 0.073720 0.234453 O\n0.778953 0.926280 0.265547 O\n0.144063 0.832212 0.193830 O\n0.644063 0.167788 0.306170 O\n0.130784 0.367986 0.184445 O\n0.630784 0.632014 0.315555 O\n0.202559 0.120137 0.473387 O\n0.702559 0.879863 0.026613 O\n0.214421 0.570290 0.490881 O\n0.714421 0.429710 0.009119 O\n0.071992 0.826619 0.433376 O\n0.571992 0.173381 0.066624 O\n0.979467 0.485623 0.697332 O\n0.479467 0.514377 0.802668 O\n0.093093 0.239235 0.602354 O\n0.593093 0.760765 0.897646 O\n0.020533 0.514377 0.302668 O\n0.520533 0.485623 0.197332 O\n0.906907 0.760765 0.397646 O\n0.406907 0.239235 0.102354 O\n0.928008 0.173381 0.566624 O\n0.428008 0.826619 0.933376 O\n0.855937 0.167788 0.806170 O\n0.355937 0.832212 0.693830 O\n0.869216 0.632014 0.815555 O\n0.369216 0.367986 0.684445 O\n0.785579 0.429710 0.509119 O\n0.285579 0.570290 0.990881 O\n0.797441 0.879863 0.526613 O\n0.297441 0.120137 0.973387 O\n0.721047 0.926280 0.765547 O\n0.221047 0.073720 0.734453 O\n0.955012 0.213676 0.988030 O\n0.455012 0.786324 0.511970 O\n0.044988 0.786324 0.011970 O\n0.544988 0.213676 0.488030 O\n",
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{
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"structure_string": "Al8 H24 O24\n1.0\n5.069112 0.000000 0.000000\n0.006036 8.847881 0.000000\n0.121809 0.511574 9.699928\nAl H O\n8 24 24\ndirect\n0.017700 0.667999 0.504832 Al\n0.480853 0.156797 0.989646 Al\n0.984018 0.344253 0.501842 Al\n0.513758 0.821854 0.002335 Al\n0.522049 0.837505 0.503053 Al\n0.979086 0.324145 0.997902 Al\n0.480426 0.170169 0.497221 Al\n0.019518 0.659899 0.008885 Al\n0.712635 0.696018 0.708619 H\n0.797798 0.140705 0.192970 H\n0.300990 0.341579 0.297413 H\n0.214140 0.797833 0.799056 H\n0.014597 0.099102 0.604500 H\n0.321793 0.679100 0.213464 H\n0.945449 0.921980 0.383443 H\n0.674861 0.318062 0.791106 H\n0.625366 0.004897 0.704474 H\n0.664952 0.502786 0.117472 H\n0.385499 0.994465 0.296791 H\n0.328693 0.473008 0.900484 H\n0.121678 0.492113 0.710263 H\n0.164629 0.965075 0.096447 H\n0.892775 0.518932 0.296561 H\n0.828714 0.008995 0.891117 H\n0.094858 0.896781 0.621756 H\n0.228541 0.203857 0.178489 H\n0.735458 0.280443 0.309986 H\n0.640827 0.579510 0.886208 H\n0.559020 0.414419 0.602462 H\n0.818399 0.807922 0.207470 H\n0.435653 0.591220 0.401915 H\n0.176163 0.190172 0.787058 H\n0.702987 0.689128 0.607774 O\n0.789547 0.168437 0.094858 O\n0.299972 0.326903 0.397749 O\n0.205363 0.806295 0.899833 O\n0.148406 0.179601 0.605107 O\n0.331234 0.664904 0.112872 O\n0.842580 0.828511 0.391684 O\n0.660744 0.326971 0.893083 O\n0.646002 0.008890 0.602061 O\n0.856440 0.487550 0.112259 O\n0.367565 0.001134 0.397611 O\n0.139046 0.493357 0.900786 O\n0.131496 0.493651 0.608860 O\n0.354942 0.983010 0.105169 O\n0.869947 0.517347 0.397594 O\n0.636384 0.998696 0.885906 O\n0.205504 0.807657 0.615447 O\n0.284769 0.285275 0.113056 O\n0.792730 0.208145 0.382848 O\n0.711064 0.681437 0.893364 O\n0.656344 0.318375 0.609119 O\n0.827225 0.807231 0.105511 O\n0.340977 0.687916 0.397409 O\n0.168981 0.183595 0.889188 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
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],
"chemical_system": "Al-H-O",
"density": 2.381846831802634,
"density_atomic": 0.12872068924279428,
"volume": 435.05049832643624,
"volume_molar": 4.678455961839186,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -343.84388078,
"energy_per_atom": -6.140069299642858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.35588078,
"band_gap": 4.9129000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.867000Z",
"spacegroup": 1
},
{
"id": "mp-114",
"created_at": "2022-09-04T14:44:17.216199Z",
"structure_string": "Pu1\n1.0\n0.000000 2.394238 2.394238\n2.394238 0.000000 2.394238\n2.394238 2.394238 0.000000\nPu\n1\ndirect\n0.000000 0.000000 0.000000 Pu\n",
"nsites": 1,
"nelements": 1,
"elements": [
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],
"chemical_system": "Pu",
"density": 14.76070055473347,
"density_atomic": 0.036430744462104044,
"volume": 27.449342986669382,
"volume_molar": 16.530380723524182,
"formula_full": "Pu1",
"formula_reduced": "Pu",
"formula_anonymous": "A",
"energy": -13.99062127,
"energy_per_atom": -13.99062127,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.99062127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.7357689,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.375000Z",
"spacegroup": 225
}
]
}