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{
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{
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"spacegroup": 15
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{
"id": "mp-3747",
"created_at": "2022-09-04T14:42:01.299632Z",
"structure_string": "Ti6 Al2 C4\n1.0\n1.540687 -2.668549 0.000000\n1.540687 2.668549 0.000000\n0.000000 0.000000 18.678823\nTi Al C\n6 2 4\ndirect\n0.666667 0.333333 0.373246 Ti\n0.333333 0.666667 0.873246 Ti\n0.333333 0.666667 0.626754 Ti\n0.666667 0.333333 0.126754 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.750000 Al\n0.000000 0.000000 0.250000 Al\n0.333333 0.666667 0.430732 C\n0.666667 0.333333 0.930732 C\n0.333333 0.666667 0.069268 C\n0.666667 0.333333 0.569268 C\n",
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"spacegroup": 194
},
{
"id": "mp-630862",
"created_at": "2022-09-04T14:42:01.102830Z",
"structure_string": "Yb8 Pt8 Pb4\n1.0\n7.724716 0.000000 0.000000\n0.000000 7.724716 0.000000\n0.000000 0.000000 7.523755\nYb Pt Pb\n8 8 4\ndirect\n0.674714 0.674714 0.000000 Yb\n0.343336 0.343336 0.500000 Yb\n0.825286 0.174714 0.500000 Yb\n0.656664 0.656664 0.500000 Yb\n0.325286 0.325286 0.000000 Yb\n0.174714 0.825286 0.500000 Yb\n0.843336 0.156664 0.000000 Yb\n0.156664 0.843336 0.000000 Yb\n0.868623 0.868623 0.732866 Pt\n0.131377 0.131377 0.732866 Pt\n0.631377 0.368623 0.767134 Pt\n0.631377 0.368623 0.232866 Pt\n0.368623 0.631377 0.232866 Pt\n0.131377 0.131377 0.267134 Pt\n0.868623 0.868623 0.267134 Pt\n0.368623 0.631377 0.767134 Pt\n0.500000 0.000000 0.750000 Pb\n0.500000 0.000000 0.250000 Pb\n0.000000 0.500000 0.750000 Pb\n0.000000 0.500000 0.250000 Pb\n",
"nsites": 20,
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"elements": [
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"density": 13.95813418302107,
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"volume": 448.95176984652204,
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"formula_full": "Yb8 Pt8 Pb4",
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{
"id": "mp-698222",
"created_at": "2022-09-04T14:42:00.781628Z",
"structure_string": "Cr2 P4 H30 N4 O22\n1.0\n6.123163 6.652087 0.000000\n-6.123163 6.652087 0.000000\n0.000000 2.032747 7.254731\nCr P H N O\n2 4 30 4 22\ndirect\n0.220434 0.220434 0.216720 Cr\n0.779566 0.779566 0.783281 Cr\n0.247146 0.492542 0.854064 P\n0.492542 0.247146 0.854064 P\n0.752854 0.507458 0.145936 P\n0.507458 0.752854 0.145936 P\n0.326446 0.673554 0.000000 H\n0.673554 0.326446 0.000000 H\n0.960945 0.357293 0.330834 H\n0.357293 0.960945 0.330834 H\n0.039055 0.642707 0.669166 H\n0.642707 0.039055 0.669166 H\n0.002494 0.249181 0.514717 H\n0.249181 0.002494 0.514717 H\n0.997506 0.750819 0.485283 H\n0.750819 0.997506 0.485283 H\n0.405017 0.405017 0.290853 H\n0.594983 0.594983 0.709147 H\n0.255227 0.389528 0.456665 H\n0.389528 0.255227 0.456665 H\n0.744773 0.610472 0.543335 H\n0.610472 0.744773 0.543335 H\n0.031873 0.031873 0.186941 H\n0.968127 0.968127 0.813059 H\n0.035090 0.168651 0.003372 H\n0.168651 0.035090 0.003372 H\n0.964910 0.831349 0.996628 H\n0.831349 0.964910 0.996628 H\n0.858802 0.279335 0.767718 H\n0.279335 0.858802 0.767718 H\n0.141198 0.720665 0.232282 H\n0.720665 0.141198 0.232282 H\n0.022444 0.346380 0.739627 H\n0.346380 0.022444 0.739627 H\n0.977556 0.653620 0.260373 H\n0.653620 0.977556 0.260373 H\n0.329921 0.329921 0.372575 N\n0.670079 0.670079 0.627425 N\n0.101035 0.101035 0.085559 N\n0.898965 0.898965 0.914441 N\n0.183587 0.411064 0.049455 O\n0.411064 0.183587 0.049455 O\n0.816413 0.588936 0.950545 O\n0.588936 0.816413 0.950545 O\n0.292382 0.653035 0.859560 O\n0.653035 0.292382 0.859560 O\n0.707618 0.346965 0.140440 O\n0.346965 0.707618 0.140440 O\n0.146961 0.493786 0.714453 O\n0.493786 0.146961 0.714453 O\n0.853039 0.506214 0.285547 O\n0.506214 0.853039 0.285547 O\n0.406514 0.406514 0.779214 O\n0.593486 0.593486 0.220786 O\n0.019646 0.261250 0.376005 O\n0.261250 0.019646 0.376005 O\n0.980354 0.738750 0.623995 O\n0.738750 0.980354 0.623995 O\n0.968268 0.256262 0.733545 O\n0.256262 0.968268 0.733545 O\n0.031732 0.743738 0.266455 O\n0.743738 0.031732 0.266455 O\n",
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"formula_full": "Cr2 P4 H30 N4 O22",
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"spacegroup": 12
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{
"id": "mp-1068489",
"created_at": "2022-09-04T14:42:01.124120Z",
"structure_string": "Pr2 Ni2 Sn1\n1.0\n-2.203124 2.877959 4.283692\n2.203124 -2.877959 4.283692\n2.203124 2.877959 -4.283692\nPr Ni Sn\n2 2 1\ndirect\n0.703273 0.203273 0.500000 Pr\n0.296727 0.796727 0.500000 Pr\n0.714161 0.500000 0.214161 Ni\n0.285839 0.500000 0.785839 Ni\n0.000000 0.000000 0.000000 Sn\n",
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{
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"structure_string": "La2 Cr2 O6\n1.0\n-0.020707 -0.014712 5.524046\n4.824276 -0.014687 2.691067\n1.573517 4.560465 2.691069\nLa Cr O\n2 2 6\ndirect\n0.750000 0.749999 0.749998 La\n0.250001 0.250001 0.250003 La\n0.999995 0.999997 0.999999 Cr\n0.500005 0.499999 0.500000 Cr\n0.323042 0.176954 0.749992 O\n0.176951 0.750000 0.323049 O\n0.750001 0.323055 0.176946 O\n0.676952 0.823050 0.250012 O\n0.250007 0.676949 0.823048 O\n0.823044 0.249996 0.676952 O\n",
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{
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{
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{
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"structure_string": "Co2 Te4 Pd4\n1.0\n-2.627027 3.165009 5.604634\n2.627027 -3.165009 5.604634\n2.627027 3.165009 -5.604634\nCo Te Pd\n2 4 4\ndirect\n0.000000 0.750000 0.750000 Co\n0.000000 0.250000 0.250000 Co\n0.070987 0.356051 0.714935 Te\n0.929013 0.643949 0.285065 Te\n0.358884 0.143949 0.214935 Te\n0.641116 0.856051 0.785065 Te\n0.473396 0.605901 0.867495 Pd\n0.261594 0.894099 0.367495 Pd\n0.738406 0.105901 0.632505 Pd\n0.526604 0.394099 0.132505 Pd\n",
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{
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"structure_string": "Cd8 I16\n1.0\n2.166495 -3.752479 0.000000\n2.166495 3.752479 0.000000\n0.000000 0.000000 60.154547\nCd I\n8 16\ndirect\n0.000000 0.000000 0.906223 Cd\n0.000000 0.000000 0.781289 Cd\n0.000000 0.000000 0.531281 Cd\n0.000000 0.000000 0.281290 Cd\n0.333333 0.666667 0.156204 Cd\n0.000000 0.000000 0.031280 Cd\n0.000000 0.000000 0.656224 Cd\n0.000000 0.000000 0.406240 Cd\n0.666667 0.333333 0.809973 I\n0.333333 0.666667 0.002584 I\n0.666667 0.333333 0.559965 I\n0.333333 0.666667 0.252593 I\n0.333333 0.666667 0.377546 I\n0.666667 0.333333 0.059962 I\n0.000000 0.000000 0.127517 I\n0.666667 0.333333 0.434923 I\n0.666667 0.333333 0.184892 I\n0.333333 0.666667 0.627525 I\n0.666667 0.333333 0.309974 I\n0.666667 0.333333 0.934907 I\n0.333333 0.666667 0.752592 I\n0.333333 0.666667 0.877525 I\n0.666667 0.333333 0.684908 I\n0.333333 0.666667 0.502585 I\n",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.82880722,
"band_gap": 2.43,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.449000Z",
"spacegroup": 156
},
{
"id": "mp-505448",
"created_at": "2022-09-04T14:42:01.189465Z",
"structure_string": "Na4 Hf4 Cu4 Se12\n1.0\n3.839033 0.000000 0.000000\n0.000000 10.308140 0.000000\n0.000000 0.000000 13.723205\nNa Hf Cu Se\n4 4 4 12\ndirect\n0.250000 0.040839 0.229530 Na\n0.750000 0.959161 0.770470 Na\n0.750000 0.540839 0.270470 Na\n0.250000 0.459161 0.729530 Na\n0.250000 0.322109 0.011049 Hf\n0.750000 0.677891 0.988951 Hf\n0.750000 0.822109 0.488951 Hf\n0.250000 0.177891 0.511049 Hf\n0.250000 0.590645 0.491074 Cu\n0.750000 0.409355 0.508926 Cu\n0.750000 0.090645 0.008926 Cu\n0.250000 0.909355 0.991074 Cu\n0.250000 0.564383 0.101291 Se\n0.750000 0.435617 0.898709 Se\n0.750000 0.064383 0.398709 Se\n0.250000 0.935617 0.601291 Se\n0.250000 0.378939 0.395627 Se\n0.750000 0.621061 0.604373 Se\n0.750000 0.878939 0.104373 Se\n0.250000 0.121061 0.895627 Se\n0.250000 0.754493 0.362499 Se\n0.750000 0.245507 0.637501 Se\n0.750000 0.254493 0.137501 Se\n0.250000 0.745507 0.862499 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Hf",
"Cu",
"Se"
],
"chemical_system": "Cu-Hf-Na-Se",
"density": 6.138659888955441,
"density_atomic": 0.04419300538608578,
"volume": 543.0723660979262,
"volume_molar": 13.626909297949847,
"formula_full": "Na4 Hf4 Cu4 Se12",
"formula_reduced": "NaHfCuSe3",
"formula_anonymous": "ABCD3",
"energy": -134.39979047,
"energy_per_atom": -5.599991269583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.73579047,
"band_gap": 0.3845,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022484,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.261000Z",
"spacegroup": 62
}
]
}