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{
"id": "mp-555369",
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"structure_string": "Sr2 Cu2 H12 O10\n1.0\n6.296725 0.000000 0.000000\n0.000000 5.467378 0.000000\n0.000000 2.437877 7.595657\nSr Cu H O\n2 2 12 10\ndirect\n0.449404 0.000000 0.250000 Sr\n0.550596 0.000000 0.750000 Sr\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.053345 0.367103 0.105882 H\n0.705852 0.567522 0.145706 H\n0.705852 0.432478 0.354294 H\n0.736374 0.662979 0.524266 H\n0.294148 0.567522 0.645706 H\n0.263626 0.337021 0.475734 H\n0.294148 0.432478 0.854294 H\n0.736374 0.337021 0.975734 H\n0.946655 0.367103 0.605882 H\n0.263626 0.662979 0.024266 H\n0.946655 0.632897 0.894118 H\n0.053345 0.632897 0.394118 H\n0.842432 0.717129 0.948199 O\n0.389082 0.500000 0.750000 O\n0.278226 0.848600 0.000208 O\n0.721774 0.848600 0.500208 O\n0.721774 0.151400 0.999792 O\n0.842432 0.282871 0.551801 O\n0.610918 0.500000 0.250000 O\n0.157568 0.282871 0.051801 O\n0.278226 0.151400 0.499792 O\n0.157568 0.717129 0.448199 O\n",
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{
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"structure_string": "Ge12 Bi6 N22\n1.0\n10.656557 0.000000 0.000000\n0.000000 10.656557 0.000000\n0.000000 0.000000 5.204439\nGe Bi N\n12 6 22\ndirect\n0.417768 0.293905 0.531223 Ge\n0.582232 0.706095 0.531223 Ge\n0.082232 0.793905 0.531223 Ge\n0.917768 0.206095 0.531223 Ge\n0.293905 0.582232 0.531223 Ge\n0.706095 0.417768 0.531223 Ge\n0.793905 0.917768 0.531223 Ge\n0.206095 0.082232 0.531223 Ge\n0.883096 0.383096 0.055598 Ge\n0.116904 0.616904 0.055598 Ge\n0.616904 0.883096 0.055598 Ge\n0.383096 0.116904 0.055598 Ge\n0.311869 0.811869 0.954614 Bi\n0.688131 0.188131 0.954614 Bi\n0.188131 0.311869 0.954614 Bi\n0.811869 0.688131 0.954614 Bi\n0.500000 0.500000 0.970240 Bi\n0.000000 0.000000 0.970240 Bi\n0.322899 0.425907 0.675722 N\n0.677101 0.574093 0.675722 N\n0.177101 0.925907 0.675722 N\n0.822899 0.074093 0.675722 N\n0.425907 0.677101 0.675722 N\n0.574093 0.322899 0.675722 N\n0.925907 0.822899 0.675722 N\n0.074093 0.177101 0.675722 N\n0.421858 0.275993 0.182315 N\n0.578142 0.724007 0.182315 N\n0.078142 0.775993 0.182315 N\n0.921858 0.224007 0.182315 N\n0.275993 0.578142 0.182315 N\n0.724007 0.421858 0.182315 N\n0.775993 0.921858 0.182315 N\n0.224007 0.078142 0.182315 N\n0.831898 0.331898 0.717457 N\n0.168102 0.668102 0.717457 N\n0.668102 0.831898 0.717457 N\n0.331898 0.168102 0.717457 N\n0.500000 0.000000 0.985919 N\n0.000000 0.500000 0.985919 N\n",
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"formula_full": "Ge12 Bi6 N22",
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"spacegroup": 100
},
{
"id": "mp-756134",
"created_at": "2022-09-04T14:45:38.100577Z",
"structure_string": "Zr2 Se2 O2\n1.0\n3.705276 0.000000 0.000000\n0.000000 3.705276 0.000000\n0.000000 0.000000 6.699380\nZr Se O\n2 2 2\ndirect\n0.500000 0.000000 0.185395 Zr\n0.000000 0.500000 0.814605 Zr\n0.500000 0.000000 0.628495 Se\n0.000000 0.500000 0.371505 Se\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 6,
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"density_atomic": 0.06523422559270652,
"volume": 91.97625855883277,
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"formula_full": "Zr2 Se2 O2",
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"updated_at": "2021-11-28T01:37:08.291000Z",
"spacegroup": 129
},
{
"id": "mp-1236085",
"created_at": "2022-09-04T14:45:38.101793Z",
"structure_string": "Li1 Mn9 Cd1 O10\n1.0\n-4.601829 2.328784 2.287389\n2.373094 -4.693383 7.042053\n4.604245 2.274731 2.346397\nLi Mn Cd O\n1 9 1 10\ndirect\n0.615303 0.608640 0.078779 Li\n0.493713 0.361916 0.323980 Mn\n0.991381 0.006065 0.003263 Mn\n0.497500 0.993453 0.519572 Mn\n0.053487 0.599172 0.196150 Mn\n0.993449 0.207887 0.397608 Mn\n0.500933 0.211332 0.904402 Mn\n0.505895 0.597296 0.646700 Mn\n0.005435 0.400142 0.797500 Mn\n0.998742 0.800177 0.602186 Mn\n0.482396 0.848412 0.095760 Cd\n0.759494 0.024701 0.262461 O\n0.746469 0.409234 0.049448 O\n0.743005 0.189913 0.667093 O\n0.762428 0.572861 0.449852 O\n0.247725 0.193154 0.147118 O\n0.227474 0.802190 0.369484 O\n0.761836 0.780254 0.840774 O\n0.225930 0.022069 0.724261 O\n0.256351 0.397843 0.544190 O\n0.262005 0.574853 0.950849 O\n",
"nsites": 21,
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"density": 5.166276759677094,
"density_atomic": 0.0844356104193006,
"volume": 248.71022896282327,
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"formula_full": "Li1 Mn9 Cd1 O10",
"formula_reduced": "LiMn9CdO10",
"formula_anonymous": "ABC9D10",
"energy": -170.78269872,
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"spacegroup": 1
},
{
"id": "mp-1516271",
"created_at": "2022-09-04T14:45:38.108669Z",
"structure_string": "Sr1 Nb1 Cr1 In1 O6\n1.0\n-0.000000 -3.993950 -3.993950\n3.993950 0.000000 -3.993950\n3.993950 -3.993950 -0.000000\nSr Nb Cr In O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Nb\n-0.000000 -0.000000 -0.000000 Cr\n0.250000 0.250000 0.250000 In\n0.750831 0.249169 0.249169 O\n0.249169 0.750831 0.750831 O\n0.750831 0.249169 0.750831 O\n0.249169 0.750831 0.249169 O\n0.750831 0.750831 0.249169 O\n0.249169 0.249169 0.750831 O\n",
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],
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"density_atomic": 0.07848056723570063,
"volume": 127.42007801710974,
"volume_molar": 7.673416454692165,
"formula_full": "Sr1 Nb1 Cr1 In1 O6",
"formula_reduced": "SrNbCrInO6",
"formula_anonymous": "ABCDE6",
"energy": -79.42132488,
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"spacegroup": 216
},
{
"id": "mp-1185216",
"created_at": "2022-09-04T14:45:38.110282Z",
"structure_string": "Li6 Nb2\n1.0\n2.872673 -4.975616 0.000000\n2.872673 4.975616 0.000000\n0.000000 0.000000 4.518857\nLi Nb\n6 2\ndirect\n0.165879 0.331757 0.250000 Li\n0.668243 0.834121 0.250000 Li\n0.165879 0.834121 0.250000 Li\n0.834121 0.668243 0.750000 Li\n0.331757 0.165879 0.750000 Li\n0.834121 0.165879 0.750000 Li\n0.333333 0.666667 0.750000 Nb\n0.666667 0.333333 0.250000 Nb\n",
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],
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"density": 2.9238838912665326,
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"volume": 129.17891785941748,
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"formula_full": "Li6 Nb2",
"formula_reduced": "Li3Nb",
"formula_anonymous": "AB3",
"energy": -26.1990108,
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"spacegroup": 194
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{
"id": "mp-1206072",
"created_at": "2022-09-04T14:45:38.111026Z",
"structure_string": "Zr6 Co1 Sn2\n1.0\n3.998888 -6.926277 0.000000\n3.998888 6.926277 0.000000\n0.000000 0.000000 3.503532\nZr Co Sn\n6 1 2\ndirect\n0.241718 0.000000 0.500000 Zr\n0.000000 0.241718 0.500000 Zr\n0.758282 0.758282 0.500000 Zr\n0.602369 0.000000 0.000000 Zr\n0.000000 0.602369 0.000000 Zr\n0.397631 0.397631 0.000000 Zr\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.500000 Sn\n0.666667 0.333333 0.500000 Sn\n",
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"formula_full": "Zr6 Co1 Sn2",
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"spacegroup": 189
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{
"id": "mp-1175029",
"created_at": "2022-09-04T14:45:38.091879Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.979025 0.000000 0.000000\n-1.309901 7.510957 0.000000\n-1.252239 -0.494851 9.664903\nLi Mn Co O\n7 2 3 12\ndirect\n0.742282 0.743100 0.755515 Li\n0.909495 0.588562 0.238970 Li\n0.085114 0.415592 0.752780 Li\n0.262244 0.252175 0.252710 Li\n0.427432 0.087741 0.750378 Li\n0.564403 0.906850 0.243074 Li\n0.349568 0.670743 0.009867 Li\n0.992770 0.993669 0.000330 Mn\n0.166360 0.833150 0.500425 Mn\n0.494796 0.497784 0.500410 Co\n0.669703 0.346552 0.995271 Co\n0.838665 0.168320 0.499389 Co\n0.397246 0.892285 0.890264 O\n0.498538 0.698861 0.383212 O\n0.699421 0.520905 0.883952 O\n0.882480 0.369212 0.383909 O\n0.013775 0.209612 0.888897 O\n0.231391 0.040427 0.386076 O\n0.107711 0.628958 0.617611 O\n0.312897 0.439473 0.113225 O\n0.451400 0.297785 0.615490 O\n0.601547 0.121687 0.101512 O\n0.835707 0.966908 0.618403 O\n0.965055 0.809651 0.118331 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "mp-1042867",
"created_at": "2022-09-04T14:45:38.094716Z",
"structure_string": "Mg4 As8 W4 O28\n1.0\n10.221499 0.000000 0.000000\n0.000000 7.239146 0.000000\n0.000000 5.012996 9.427803\nMg As W O\n4 8 4 28\ndirect\n0.086179 0.659263 0.879053 Mg\n0.586179 0.340737 0.620947 Mg\n0.913821 0.340737 0.120947 Mg\n0.413821 0.659263 0.379053 Mg\n0.772088 0.578644 0.793703 As\n0.272088 0.421356 0.706297 As\n0.227912 0.421356 0.206297 As\n0.727912 0.578644 0.293703 As\n0.667878 0.023780 0.995407 As\n0.167878 0.976220 0.504593 As\n0.332122 0.976220 0.004593 As\n0.832122 0.023780 0.495407 As\n0.898389 0.157828 0.755841 W\n0.398389 0.842172 0.744159 W\n0.101611 0.842172 0.244159 W\n0.601611 0.157828 0.255841 W\n0.707752 0.154389 0.106706 O\n0.207752 0.845611 0.393294 O\n0.292248 0.845611 0.893294 O\n0.792248 0.154389 0.606706 O\n0.506546 0.631149 0.800195 O\n0.006546 0.368851 0.699805 O\n0.493454 0.368851 0.199805 O\n0.993454 0.631149 0.300195 O\n0.914024 0.495753 0.904407 O\n0.414024 0.504247 0.595593 O\n0.085976 0.504247 0.095593 O\n0.585976 0.495753 0.404407 O\n0.853616 0.757390 0.622944 O\n0.353616 0.242610 0.877056 O\n0.146384 0.242610 0.377056 O\n0.646384 0.757390 0.122944 O\n0.991147 0.053318 0.222201 O\n0.491147 0.946682 0.277799 O\n0.008853 0.946682 0.777799 O\n0.508853 0.053318 0.722201 O\n0.758416 0.366603 0.239876 O\n0.258416 0.633397 0.260124 O\n0.241584 0.633397 0.760124 O\n0.741584 0.366603 0.739876 O\n0.659123 0.013965 0.451894 O\n0.159123 0.986035 0.048106 O\n0.340877 0.986035 0.548106 O\n0.840877 0.013965 0.951894 O\n",
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"formula_full": "Mg4 As8 W4 O28",
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{
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"created_at": "2022-09-04T14:45:38.095436Z",
"structure_string": "Mg2 Al2 Se5\n1.0\n1.958863 -3.392849 0.000000\n1.958863 3.392849 0.000000\n0.000000 0.000000 16.500045\nMg Al Se\n2 2 5\ndirect\n0.333333 0.666667 0.597498 Mg\n0.666667 0.333333 0.402502 Mg\n0.333333 0.666667 0.176385 Al\n0.666667 0.333333 0.823615 Al\n0.666667 0.333333 0.111469 Se\n0.333333 0.666667 0.888531 Se\n0.666667 0.333333 0.683523 Se\n0.333333 0.666667 0.316477 Se\n0.000000 0.000000 0.500000 Se\n",
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"formula_full": "Mg2 Al2 Se5",
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"energy": -39.96213341,
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{
"id": "mp-29289",
"created_at": "2022-09-04T14:45:38.096356Z",
"structure_string": "Ba4 Pt8 S12\n1.0\n6.889429 0.000000 0.000000\n0.000000 6.889429 0.000000\n0.000000 0.000000 12.424743\nBa Pt S\n4 8 12\ndirect\n0.678467 0.678467 0.000000 Ba\n0.178467 0.821533 0.750000 Ba\n0.821533 0.178467 0.250000 Ba\n0.321533 0.321533 0.500000 Ba\n0.750363 0.007065 0.625107 Pt\n0.992935 0.249637 0.874893 Pt\n0.007065 0.750363 0.374893 Pt\n0.250363 0.492935 0.124893 Pt\n0.749637 0.507065 0.624893 Pt\n0.492935 0.250363 0.875107 Pt\n0.507065 0.749637 0.375107 Pt\n0.249637 0.992935 0.125107 Pt\n0.256556 0.836284 0.495142 S\n0.743444 0.163716 0.995142 S\n0.836284 0.256556 0.504858 S\n0.336284 0.243444 0.245142 S\n0.663716 0.756556 0.745142 S\n0.243444 0.336284 0.754858 S\n0.756556 0.663716 0.254858 S\n0.243227 0.243227 0.000000 S\n0.756773 0.756773 0.500000 S\n0.743227 0.256773 0.750000 S\n0.256773 0.743227 0.250000 S\n0.163716 0.743444 0.004858 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Pt",
"S"
],
"chemical_system": "Ba-Pt-S",
"density": 7.024638791762322,
"density_atomic": 0.040696528987254725,
"volume": 589.7308836219493,
"volume_molar": 14.79767663204399,
"formula_full": "Ba4 Pt8 S12",
"formula_reduced": "BaPt2S3",
"formula_anonymous": "AB2C3",
"energy": -135.34283215,
"energy_per_atom": -5.639284672916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.30683215,
"band_gap": 0.9791999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.684000Z",
"spacegroup": 92
},
{
"id": "mp-1198232",
"created_at": "2022-09-04T14:45:38.098231Z",
"structure_string": "Nd16 Rh24 Pb76\n1.0\n14.580707 -0.000000 0.000000\n-0.000000 14.580707 0.000000\n-7.290354 -7.290354 14.502224\nNd Rh Pb\n16 24 76\ndirect\n0.545858 0.051633 0.364408 Nd\n0.318550 0.551633 0.364408 Nd\n0.431450 0.437225 0.135592 Nd\n0.204142 0.937225 0.135592 Nd\n0.818550 0.312775 0.364408 Nd\n0.045858 0.812775 0.364408 Nd\n0.704142 0.698367 0.135592 Nd\n0.931450 0.198367 0.135592 Nd\n0.687225 0.454142 0.635592 Nd\n0.187225 0.681450 0.635592 Nd\n0.301633 0.568550 0.864408 Nd\n0.801633 0.795858 0.864408 Nd\n0.948367 0.181450 0.635592 Nd\n0.448367 0.954142 0.635592 Nd\n0.562775 0.295858 0.864408 Nd\n0.062775 0.068550 0.864408 Nd\n0.870880 0.370880 0.741760 Rh\n0.370880 0.870880 0.741760 Rh\n0.379120 0.379120 0.758240 Rh\n0.879120 0.879120 0.758240 Rh\n0.629120 0.129120 0.258240 Rh\n0.129120 0.629120 0.258240 Rh\n0.620880 0.620880 0.241760 Rh\n0.120880 0.120880 0.241760 Rh\n0.749199 0.007635 0.499985 Rh\n0.250786 0.507635 0.499985 Rh\n0.499214 0.257650 0.000015 Rh\n0.000801 0.757650 0.000015 Rh\n0.750786 0.492350 0.499985 Rh\n0.249199 0.992350 0.499985 Rh\n0.500801 0.742365 0.000015 Rh\n0.999214 0.242365 0.000015 Rh\n0.507650 0.250801 0.500015 Rh\n0.007650 0.749214 0.500015 Rh\n0.257635 0.500786 0.999985 Rh\n0.757635 0.999199 0.999985 Rh\n0.992365 0.249214 0.500015 Rh\n0.492365 0.750801 0.500015 Rh\n0.742350 0.499199 0.999985 Rh\n0.242350 0.000786 0.999985 Rh\n0.663241 0.125000 0.750000 Pb\n0.586759 0.625000 0.750000 Pb\n0.163241 0.125000 0.750000 Pb\n0.086759 0.625000 0.750000 Pb\n0.375000 0.336759 0.250000 Pb\n0.875000 0.413241 0.250000 Pb\n0.375000 0.836759 0.250000 Pb\n0.875000 0.913241 0.250000 Pb\n0.671770 0.171770 1.000000 Pb\n0.828230 0.671770 0.000000 Pb\n0.921770 0.921770 0.500000 Pb\n0.078230 0.421770 0.500000 Pb\n0.328230 0.828230 0.000000 Pb\n0.171770 0.328230 0.000000 Pb\n0.578230 0.578230 0.500000 Pb\n0.421770 0.078230 0.500000 Pb\n0.825709 0.325709 0.000000 Pb\n0.674291 0.825709 0.000000 Pb\n0.075709 0.075709 0.500000 Pb\n0.924291 0.575709 0.500000 Pb\n0.174291 0.674291 1.000000 Pb\n0.325709 0.174291 0.000000 Pb\n0.424291 0.424291 0.500000 Pb\n0.575709 0.924291 0.500000 Pb\n0.828037 0.009941 0.673431 Pb\n0.345394 0.509941 0.673431 Pb\n0.404606 0.086509 0.826569 Pb\n0.921963 0.586509 0.826569 Pb\n0.845394 0.663491 0.673431 Pb\n0.328037 0.163491 0.673431 Pb\n0.421963 0.740059 0.826569 Pb\n0.904606 0.240059 0.826569 Pb\n0.336509 0.171963 0.326569 Pb\n0.836509 0.654606 0.326569 Pb\n0.259941 0.595394 0.173431 Pb\n0.759941 0.078037 0.173431 Pb\n0.990059 0.154606 0.326569 Pb\n0.490059 0.671963 0.326569 Pb\n0.913491 0.578037 0.173431 Pb\n0.413491 0.095394 0.173431 Pb\n0.509750 0.331527 0.672044 Pb\n0.662293 0.831527 0.672044 Pb\n0.087707 0.409483 0.827956 Pb\n0.240250 0.909483 0.827956 Pb\n0.162293 0.340517 0.672044 Pb\n0.009750 0.840517 0.672044 Pb\n0.740250 0.418473 0.827956 Pb\n0.587707 0.918473 0.827956 Pb\n0.659483 0.490250 0.327956 Pb\n0.159483 0.337707 0.327956 Pb\n0.581527 0.912293 0.172044 Pb\n0.081527 0.759750 0.172044 Pb\n0.668473 0.837707 0.327956 Pb\n0.168473 0.990250 0.327956 Pb\n0.590517 0.259750 0.172044 Pb\n0.090517 0.412293 0.172044 Pb\n0.704435 0.206524 0.588087 Pb\n0.383651 0.706524 0.588087 Pb\n0.366349 0.368437 0.911913 Pb\n0.045565 0.868437 0.911913 Pb\n0.883651 0.381563 0.588087 Pb\n0.204435 0.881563 0.588087 Pb\n0.545565 0.543476 0.911913 Pb\n0.866349 0.043476 0.911913 Pb\n0.618437 0.295565 0.411913 Pb\n0.118437 0.616349 0.411913 Pb\n0.456524 0.633651 0.088087 Pb\n0.956524 0.954435 0.088087 Pb\n0.793476 0.116349 0.411913 Pb\n0.293476 0.795565 0.411913 Pb\n0.631563 0.454435 0.088087 Pb\n0.131563 0.133651 0.088087 Pb\n0.000000 0.500000 0.000000 Pb\n0.500000 -0.000000 0.000000 Pb\n0.250000 0.250000 0.500000 Pb\n0.750000 0.750000 0.500000 Pb\n",
"nsites": 116,
"nelements": 3,
"elements": [
"Nd",
"Rh",
"Pb"
],
"chemical_system": "Nd-Pb-Rh",
"density": 11.05442967897988,
"density_atomic": 0.03762410818771236,
"volume": 3083.129556752773,
"volume_molar": 16.006069113863454,
"formula_full": "Nd16 Rh24 Pb76",
"formula_reduced": "Nd4Rh6Pb19",
"formula_anonymous": "A4B6C19",
"energy": -565.90635696,
"energy_per_atom": -4.87850307724138,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.90635696,
"band_gap": 0.0229000000000008,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012441,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.783000Z",
"spacegroup": 142
}
]
}