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{
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{
"id": "mp-1188442",
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"structure_string": "La4 Yb4 S12\n1.0\n7.160102 0.000000 0.000000\n0.000000 7.784101 0.000000\n0.000000 0.000000 8.948714\nLa Yb S\n4 4 12\ndirect\n0.476683 0.599745 0.507469 La\n0.523317 0.400255 0.007469 La\n0.976683 0.900255 0.007469 La\n0.023317 0.099745 0.507469 La\n0.998889 0.506483 0.259048 Yb\n0.001111 0.493517 0.759048 Yb\n0.498889 0.993517 0.759048 Yb\n0.501111 0.006483 0.259048 Yb\n0.182510 0.804609 0.673314 S\n0.817490 0.195391 0.173314 S\n0.682510 0.695391 0.173314 S\n0.317490 0.304609 0.673314 S\n0.185687 0.814926 0.339152 S\n0.814313 0.185074 0.839152 S\n0.685687 0.685074 0.839152 S\n0.314313 0.314926 0.339152 S\n0.188166 0.589412 0.007017 S\n0.811834 0.410588 0.507017 S\n0.688166 0.910588 0.507017 S\n0.311834 0.089412 0.007017 S\n",
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{
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"spacegroup": 38
},
{
"id": "mp-1039083",
"created_at": "2022-09-04T14:44:11.586538Z",
"structure_string": "Ce2 Mg2\n1.0\n1.574973 -2.727934 0.000000\n1.574973 2.727934 0.000000\n0.000000 0.000000 11.608795\nCe Mg\n2 2\ndirect\n0.333333 0.666667 0.134130 Ce\n0.666667 0.333333 0.865870 Ce\n0.666667 0.333333 0.385658 Mg\n0.333333 0.666667 0.614342 Mg\n",
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"updated_at": "2021-11-28T01:36:24.973000Z",
"spacegroup": 164
},
{
"id": "mp-1212485",
"created_at": "2022-09-04T14:40:53.637379Z",
"structure_string": "Hf12 C2 Cl28\n1.0\n6.433153 -7.052894 0.000000\n6.433153 7.052894 0.000000\n0.000000 0.000000 11.542811\nHf C Cl\n12 2 28\ndirect\n0.953307 0.182453 0.116297 Hf\n0.046693 0.817547 0.883703 Hf\n0.546693 0.317547 0.616297 Hf\n0.682453 0.453307 0.383703 Hf\n0.453307 0.682453 0.383703 Hf\n0.317547 0.546693 0.616297 Hf\n0.817547 0.046693 0.883703 Hf\n0.182453 0.953307 0.116297 Hf\n0.356877 0.356877 0.396456 Hf\n0.643123 0.643123 0.603544 Hf\n0.143123 0.143123 0.896456 Hf\n0.856877 0.856877 0.103544 Hf\n0.000000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 C\n0.287190 0.534652 0.254427 Cl\n0.712810 0.465348 0.745573 Cl\n0.212810 0.965348 0.754427 Cl\n0.034652 0.787190 0.245573 Cl\n0.787190 0.034652 0.245573 Cl\n0.965348 0.212810 0.754427 Cl\n0.465348 0.712810 0.745573 Cl\n0.534652 0.287190 0.254427 Cl\n0.115012 0.361761 0.010122 Cl\n0.884988 0.638239 0.989878 Cl\n0.384988 0.138239 0.510122 Cl\n0.861761 0.615012 0.489878 Cl\n0.615012 0.861761 0.489878 Cl\n0.138239 0.384988 0.510122 Cl\n0.638239 0.884988 0.989878 Cl\n0.361761 0.115012 0.010122 Cl\n0.897354 0.397354 0.250000 Cl\n0.102646 0.602646 0.750000 Cl\n0.602646 0.102646 0.750000 Cl\n0.397354 0.897354 0.250000 Cl\n0.750015 0.249985 0.000000 Cl\n0.249985 0.750015 0.000000 Cl\n0.749985 0.250015 0.500000 Cl\n0.250015 0.749985 0.500000 Cl\n0.152910 0.152910 0.262706 Cl\n0.847090 0.847090 0.737294 Cl\n0.347090 0.347090 0.762706 Cl\n0.652910 0.652910 0.237294 Cl\n",
"nsites": 42,
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"formula_full": "Hf12 C2 Cl28",
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"updated_at": "2021-11-28T01:35:02.104000Z",
"spacegroup": 64
},
{
"id": "mp-680586",
"created_at": "2022-09-04T14:47:18.636635Z",
"structure_string": "Ce5 Mg41\n1.0\n-7.416214 7.416214 5.214567\n7.416214 -7.416214 5.214567\n7.416214 7.416214 -5.214567\nCe Mg\n5 41\ndirect\n0.237043 0.428576 0.665619 Ce\n0.762957 0.571424 0.334381 Ce\n0.428576 0.762957 0.191532 Ce\n0.571424 0.237043 0.808468 Ce\n0.000000 0.000000 0.000000 Ce\n0.221560 0.878090 0.099650 Mg\n0.181777 0.890524 0.556211 Mg\n0.500000 0.500000 0.000000 Mg\n0.766477 0.825901 0.212605 Mg\n0.818223 0.109476 0.443789 Mg\n0.109476 0.665687 0.291253 Mg\n0.613295 0.553872 0.787395 Mg\n0.625566 0.181777 0.291253 Mg\n0.085838 0.373855 0.166206 Mg\n0.626145 0.792350 0.711982 Mg\n0.373855 0.207650 0.288018 Mg\n0.340807 0.216968 0.557775 Mg\n0.403322 0.009640 0.412963 Mg\n0.121910 0.221560 0.343471 Mg\n0.659193 0.783032 0.442225 Mg\n0.009640 0.596678 0.606318 Mg\n0.990360 0.403322 0.393682 Mg\n0.080368 0.914162 0.288018 Mg\n0.207650 0.919632 0.833794 Mg\n0.174099 0.386705 0.940577 Mg\n0.334313 0.625566 0.443789 Mg\n0.792350 0.080368 0.166206 Mg\n0.919632 0.085838 0.711982 Mg\n0.878090 0.778440 0.656529 Mg\n0.500000 0.500000 0.500000 Mg\n0.386705 0.446128 0.212605 Mg\n0.914162 0.626145 0.833794 Mg\n0.596678 0.990360 0.587037 Mg\n0.000000 0.500000 0.000000 Mg\n0.783032 0.340807 0.123839 Mg\n0.446128 0.233523 0.059423 Mg\n0.890524 0.334313 0.708747 Mg\n0.665687 0.374434 0.556211 Mg\n0.778440 0.121910 0.900350 Mg\n0.825901 0.613295 0.059423 Mg\n0.374434 0.818223 0.708747 Mg\n0.500000 0.000000 0.000000 Mg\n0.553872 0.766477 0.940577 Mg\n0.233522 0.174099 0.787395 Mg\n0.000000 0.000000 0.500000 Mg\n0.216968 0.659193 0.876161 Mg\n",
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"volume": 1147.209539358062,
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"formula_full": "Ce5 Mg41",
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"updated_at": "2021-11-28T01:38:04.659000Z",
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{
"id": "mp-862755",
"created_at": "2022-09-04T14:48:01.478050Z",
"structure_string": "Pr1 Cd3\n1.0\n0.000000 3.681061 3.681061\n3.681061 0.000000 3.681061\n3.681061 3.681061 0.000000\nPr Cd\n1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n",
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"spacegroup": 225
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{
"id": "mp-1038788",
"created_at": "2022-09-04T14:46:53.875009Z",
"structure_string": "Ce2 Mg2\n1.0\n3.102453 0.000000 0.000000\n0.000000 5.134224 0.000000\n0.000000 0.000000 6.262851\nCe Mg\n2 2\ndirect\n0.500000 0.000000 0.561358 Ce\n0.000000 0.500000 0.438642 Ce\n0.000000 0.000000 0.079338 Mg\n0.500000 0.500000 0.920662 Mg\n",
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{
"id": "mp-1215584",
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"structure_string": "Zn2 Ga1 Ag1 Se4\n1.0\n-2.042544 -3.537721 0.000010\n-6.234184 3.599245 0.009995\n0.008253 -0.004749 -6.784958\nZn Ga Ag Se\n2 1 1 4\ndirect\n0.499993 0.833558 0.514914 Zn\n0.000004 0.673495 0.985548 Zn\n0.500003 0.157899 0.985507 Ga\n0.999999 0.337043 0.503948 Ag\n0.999996 0.331910 0.111940 Se\n0.499998 0.835929 0.133115 Se\n0.500007 0.152002 0.634753 Se\n0.999999 0.678164 0.626275 Se\n",
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{
"id": "mp-1215501",
"created_at": "2022-09-04T14:46:03.918249Z",
"structure_string": "Zn1 Cd1 Se1 S1\n1.0\n-2.053783 -3.557207 -0.000004\n-4.107565 0.000000 0.000000\n0.000000 -0.000012 -6.827649\nZn Cd Se S\n1 1 1 1\ndirect\n0.333339 0.333331 0.010497 Zn\n0.666660 0.666670 0.483030 Cd\n0.333335 0.333332 0.646435 Se\n0.666667 0.666667 0.108038 S\n",
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{
"id": "mp-23635",
"created_at": "2022-09-04T14:46:42.753900Z",
"structure_string": "Tl2 Re12 Se16 Cl6\n1.0\n9.207167 0.000000 0.000000\n-0.678713 9.253296 0.000000\n-3.854159 -0.400214 10.538702\nTl Re Se Cl\n2 12 16 6\ndirect\n0.955159 0.654970 0.862005 Tl\n0.044841 0.345030 0.137995 Tl\n0.700875 0.741505 0.185704 Re\n0.140038 0.051586 0.648124 Re\n0.859962 0.948414 0.351876 Re\n0.392392 0.993923 0.837628 Re\n0.607608 0.006077 0.162372 Re\n0.393311 0.993118 0.601836 Re\n0.606689 0.006882 0.398164 Re\n0.556705 0.200216 0.768070 Re\n0.443295 0.799784 0.231930 Re\n0.300140 0.261221 0.578622 Re\n0.699860 0.738779 0.421378 Re\n0.299125 0.258495 0.814296 Re\n0.845080 0.944416 0.581787 Se\n0.551570 0.212644 0.540189 Se\n0.448430 0.787356 0.459811 Se\n0.154920 0.055584 0.418213 Se\n0.235076 0.799364 0.674259 Se\n0.938805 0.690799 0.370040 Se\n0.541117 0.547844 0.256113 Se\n0.458883 0.452156 0.743887 Se\n0.449518 0.787723 0.007086 Se\n0.550482 0.212277 0.992914 Se\n0.854310 0.950311 0.124250 Se\n0.145690 0.049689 0.875750 Se\n0.631542 0.940696 0.786988 Se\n0.061195 0.309201 0.629960 Se\n0.368458 0.059304 0.213012 Se\n0.764924 0.200636 0.325741 Se\n0.826076 0.298248 0.842711 Cl\n0.764835 0.567602 0.050323 Cl\n0.173924 0.701752 0.157289 Cl\n0.244364 0.438430 0.417056 Cl\n0.755636 0.561570 0.582944 Cl\n0.235165 0.432398 0.949677 Cl\n",
"nsites": 36,
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"formula_full": "Tl2 Re12 Se16 Cl6",
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{
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"created_at": "2022-09-04T14:39:31.060435Z",
"structure_string": "Ce3 In1 C1\n1.0\n4.996041 0.000000 0.000000\n0.000000 4.996041 0.000000\n0.000000 0.000000 4.996041\nCe In C\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Ce\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 C\n",
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"total_magnetization": 2.3056016,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.311000Z",
"spacegroup": 221
},
{
"id": "mp-1226759",
"created_at": "2022-09-04T14:41:26.895660Z",
"structure_string": "Cd1 In2 Sn1 Au2\n1.0\n7.777525 -2.375475 0.000000\n7.777525 2.375475 0.000000\n7.051989 0.000000 4.049968\nCd In Sn Au\n1 2 1 2\ndirect\n0.374737 0.374737 0.374737 Cd\n0.123459 0.123459 0.123459 In\n0.627618 0.627618 0.627618 In\n0.874410 0.874410 0.874410 Sn\n0.999081 0.999081 0.999081 Au\n0.500696 0.500696 0.500696 Au\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Cd",
"In",
"Sn",
"Au"
],
"chemical_system": "Au-Cd-In-Sn",
"density": 9.483842280794974,
"density_atomic": 0.040093852010954514,
"volume": 149.64887879470072,
"volume_molar": 15.020110211297784,
"formula_full": "Cd1 In2 Sn1 Au2",
"formula_reduced": "CdIn2SnAu2",
"formula_anonymous": "ABC2D2",
"energy": -18.20200767,
"energy_per_atom": -3.033667945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.20200767,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.184000Z",
"spacegroup": 160
}
]
}