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{
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{
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{
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"structure_string": "Na36 In12 Bi24\n1.0\n9.664025 0.000000 0.000000\n0.000000 13.161990 0.000000\n0.000000 3.088183 19.322813\nNa In Bi\n36 12 24\ndirect\n0.573701 0.020384 0.408969 Na\n0.073701 0.479616 0.591031 Na\n0.927493 0.191285 0.069555 Na\n0.178517 0.071714 0.448137 Na\n0.653921 0.742749 0.388019 Na\n0.183370 0.390059 0.285524 Na\n0.809807 0.914549 0.049988 Na\n0.683370 0.109941 0.714476 Na\n0.926299 0.520384 0.408969 Na\n0.072507 0.808715 0.930445 Na\n0.931143 0.851109 0.237312 Na\n0.346079 0.257251 0.611981 Na\n0.673731 0.074584 0.218323 Na\n0.812600 0.266045 0.880596 Na\n0.068857 0.148891 0.762688 Na\n0.846079 0.242749 0.388019 Na\n0.678517 0.428286 0.551863 Na\n0.572507 0.691285 0.069555 Na\n0.187400 0.733955 0.119404 Na\n0.426299 0.979616 0.591031 Na\n0.190193 0.085451 0.950012 Na\n0.312600 0.233955 0.119404 Na\n0.173731 0.425416 0.781677 Na\n0.316630 0.890059 0.285524 Na\n0.816630 0.609941 0.714476 Na\n0.326269 0.925416 0.781677 Na\n0.568857 0.351109 0.237312 Na\n0.826269 0.574584 0.218323 Na\n0.153921 0.757251 0.611981 Na\n0.427493 0.308715 0.930445 Na\n0.687400 0.766045 0.880596 Na\n0.321483 0.571714 0.448137 Na\n0.821483 0.928286 0.551863 Na\n0.690193 0.414549 0.049988 Na\n0.309807 0.585451 0.950012 Na\n0.431143 0.648891 0.762688 Na\n0.066938 0.449525 0.093956 In\n0.577327 0.385720 0.748609 In\n0.933062 0.550475 0.906044 In\n0.077327 0.114280 0.251391 In\n0.433742 0.283697 0.417166 In\n0.566258 0.716303 0.582834 In\n0.933742 0.216303 0.582834 In\n0.422673 0.614280 0.251391 In\n0.433062 0.949525 0.093956 In\n0.922673 0.885720 0.748609 In\n0.066258 0.783697 0.417166 In\n0.566938 0.050475 0.906044 In\n0.377458 0.153554 0.296215 Bi\n0.402821 0.514914 0.632921 Bi\n0.133113 0.330336 0.469178 Bi\n0.366887 0.830336 0.469178 Bi\n0.101711 0.688959 0.792518 Bi\n0.633113 0.169664 0.530822 Bi\n0.103447 0.354359 0.957328 Bi\n0.122542 0.653554 0.296215 Bi\n0.866887 0.669664 0.530822 Bi\n0.896553 0.645641 0.042672 Bi\n0.898289 0.311041 0.207482 Bi\n0.097179 0.014914 0.632921 Bi\n0.398289 0.188959 0.792518 Bi\n0.396553 0.854359 0.957328 Bi\n0.370666 0.496443 0.124237 Bi\n0.902821 0.985086 0.367079 Bi\n0.877458 0.346446 0.703785 Bi\n0.870666 0.003557 0.875763 Bi\n0.629334 0.503557 0.875763 Bi\n0.603447 0.145641 0.042672 Bi\n0.597179 0.485086 0.367079 Bi\n0.601711 0.811041 0.207482 Bi\n0.622542 0.846446 0.703785 Bi\n0.129334 0.996443 0.124237 Bi\n",
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"structure_string": "Na10 Bi4 As2 C8 O32\n1.0\n0.000000 7.381855 7.513700\n7.348335 0.000000 7.513700\n7.348335 7.381855 0.000000\nNa Bi As C O\n10 4 2 8 32\ndirect\n0.821490 0.422558 0.568094 Na\n0.063393 0.682088 0.427361 Na\n0.682088 0.063393 0.827158 Na\n0.062142 0.681906 0.827442 Na\n0.822639 0.422842 0.186607 Na\n0.422558 0.821490 0.187858 Na\n0.422842 0.822639 0.567912 Na\n0.681283 0.681283 0.818717 Na\n0.681906 0.062142 0.428510 Na\n0.431283 0.431283 0.568717 Na\n0.753239 0.241871 0.003647 Bi\n0.246353 0.248757 0.496761 Bi\n0.241871 0.753239 0.001243 Bi\n0.248757 0.246353 0.008129 Bi\n0.874652 0.874652 0.625348 As\n0.624652 0.624652 0.375348 As\n0.475371 0.087081 0.217330 C\n0.087081 0.475371 0.220218 C\n0.469899 0.471122 0.221582 C\n0.471122 0.469899 0.837397 C\n0.032670 0.029782 0.774629 C\n0.029782 0.032670 0.162919 C\n0.028418 0.412603 0.780101 C\n0.412603 0.028418 0.778878 C\n0.901633 0.148139 0.783936 O\n0.361706 0.078040 0.208478 O\n0.078040 0.361706 0.351776 O\n0.040951 0.414483 0.647895 O\n0.083708 0.466064 0.101861 O\n0.806575 0.805671 0.558889 O\n0.805671 0.806575 0.828865 O\n0.099473 0.598191 0.208401 O\n0.598191 0.099473 0.093935 O\n0.354072 0.458535 0.352246 O\n0.458535 0.354072 0.835147 O\n0.790621 0.074820 0.567130 O\n0.074820 0.790621 0.567428 O\n0.041522 0.898224 0.888294 O\n0.898224 0.041522 0.171960 O\n0.353330 0.602105 0.835517 O\n0.148139 0.901633 0.166292 O\n0.600580 0.455691 0.838869 O\n0.455691 0.600580 0.104861 O\n0.691111 0.421135 0.443425 O\n0.421135 0.691111 0.444329 O\n0.041599 0.156065 0.150527 O\n0.156065 0.041599 0.651809 O\n0.897754 0.414853 0.895928 O\n0.414853 0.897754 0.791465 O\n0.682572 0.682870 0.175179 O\n0.682870 0.682572 0.459379 O\n0.414483 0.040951 0.896670 O\n0.466064 0.083708 0.348367 O\n0.411131 0.145139 0.649420 O\n0.145139 0.411131 0.794309 O\n0.602105 0.353330 0.209049 O\n",
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"elements": [
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],
"chemical_system": "As-Bi-C-Na-O",
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"formula_full": "Na10 Bi4 As2 C8 O32",
"formula_reduced": "Na5Bi2As(CO4)4",
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"energy_per_atom": -6.6903763128571425,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.67707352,
"band_gap": 0.9745999999999996,
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"total_magnetization": 0.0007485,
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"updated_at": "2021-11-28T01:34:42.386000Z",
"spacegroup": 43
},
{
"id": "mp-1225738",
"created_at": "2022-09-04T14:39:32.308610Z",
"structure_string": "Cu1 Bi5 S8\n1.0\n2.031588 6.673124 0.000000\n-2.031588 6.673124 0.000000\n0.000000 5.974093 12.907269\nCu Bi S\n1 5 8\ndirect\n0.694053 0.305947 0.500000 Cu\n0.346320 0.341488 0.846750 Bi\n0.658512 0.653680 0.153250 Bi\n0.725054 0.703876 0.635568 Bi\n0.296124 0.274946 0.364432 Bi\n0.000685 0.999315 0.000000 Bi\n0.661309 0.663713 0.928383 S\n0.336287 0.338691 0.071617 S\n0.993005 0.992771 0.803934 S\n0.007229 0.006995 0.196066 S\n0.358548 0.353950 0.653216 S\n0.646050 0.641452 0.346784 S\n0.104543 0.146718 0.549320 S\n0.853282 0.895457 0.450680 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
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],
"chemical_system": "Bi-Cu-S",
"density": 6.476529926370952,
"density_atomic": 0.040003578701487116,
"volume": 349.9686891632912,
"volume_molar": 15.054005055243044,
"formula_full": "Cu1 Bi5 S8",
"formula_reduced": "CuBi5S8",
"formula_anonymous": "AB5C8",
"energy": -65.09546774,
"energy_per_atom": -4.6496762671428575,
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"energy_uncorrected": -61.07146774,
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"updated_at": "2021-11-28T01:34:43.185000Z",
"spacegroup": 5
}
]
}