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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:39:16.095824Z",
"structure_string": "Er1 Mg16 Al12\n1.0\n-5.269579 5.269579 5.269579\n5.269579 -5.269579 5.269579\n5.269579 5.269579 -5.269579\nEr Mg Al\n1 16 12\ndirect\n0.000000 0.000000 0.000000 Er\n0.603239 0.319007 0.000000 Mg\n0.000000 0.357063 0.000000 Mg\n0.357063 0.000000 0.000000 Mg\n0.319007 0.603239 0.000000 Mg\n0.396761 0.396761 0.715767 Mg\n0.284233 0.680993 0.680993 Mg\n0.680993 0.284233 0.680993 Mg\n0.642937 0.642937 0.642937 Mg\n0.319007 0.000000 0.603239 Mg\n0.000000 0.319007 0.603239 Mg\n0.715767 0.396761 0.396761 Mg\n0.396761 0.715767 0.396761 Mg\n0.000000 0.000000 0.357063 Mg\n0.603239 0.000000 0.319007 Mg\n0.000000 0.603239 0.319007 Mg\n0.680993 0.680993 0.284233 Mg\n0.813898 0.632334 0.000000 Al\n0.632334 0.813898 0.000000 Al\n0.186102 0.186102 0.818436 Al\n0.632334 0.000000 0.813898 Al\n0.000000 0.632334 0.813898 Al\n0.000000 0.813898 0.632334 Al\n0.813898 0.000000 0.632334 Al\n0.181564 0.367666 0.367666 Al\n0.367666 0.181564 0.367666 Al\n0.186102 0.818436 0.186102 Al\n0.818436 0.186102 0.186102 Al\n0.367666 0.367666 0.181564 Al\n",
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{
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"structure_string": "Np4 Ni4 Sn4\n1.0\n4.495077 0.000000 0.000000\n0.000000 7.186484 0.000000\n0.000000 0.000000 7.420846\nNp Ni Sn\n4 4 4\ndirect\n0.750000 0.976479 0.184924 Np\n0.750000 0.476479 0.315076 Np\n0.250000 0.523521 0.684924 Np\n0.250000 0.023521 0.815076 Np\n0.750000 0.200821 0.585063 Ni\n0.250000 0.299179 0.085063 Ni\n0.250000 0.799179 0.414937 Ni\n0.750000 0.700821 0.914937 Ni\n0.750000 0.323256 0.911346 Sn\n0.250000 0.676744 0.088654 Sn\n0.250000 0.176744 0.411346 Sn\n0.750000 0.823256 0.588654 Sn\n",
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{
"id": "mp-1041447",
"created_at": "2022-09-04T14:39:16.110809Z",
"structure_string": "Zn4 Cr8 Cu8 O32\n1.0\n6.483047 0.000000 -0.059169\n0.000000 8.319572 0.000000\n-0.016168 0.000000 11.929216\nZn Cr Cu O\n4 8 8 32\ndirect\n0.115007 0.158535 0.048211 Zn\n0.884993 0.841465 0.951789 Zn\n0.884993 0.658535 0.451789 Zn\n0.115007 0.341465 0.548211 Zn\n0.102709 0.460763 0.846662 Cr\n0.102709 0.039237 0.346662 Cr\n0.610699 0.089090 0.131835 Cr\n0.897291 0.960763 0.653338 Cr\n0.389301 0.910910 0.868165 Cr\n0.389301 0.589090 0.368165 Cr\n0.610699 0.410910 0.631835 Cr\n0.897291 0.539237 0.153338 Cr\n0.754164 0.184669 0.872611 Cu\n0.383107 0.059065 0.635081 Cu\n0.616893 0.940935 0.364919 Cu\n0.245836 0.815331 0.127389 Cu\n0.754164 0.315331 0.372611 Cu\n0.383107 0.440935 0.135081 Cu\n0.245836 0.684669 0.627389 Cu\n0.616893 0.559065 0.864919 Cu\n0.036506 0.226474 0.392789 O\n0.670342 0.012495 0.597504 O\n0.185947 0.581119 0.473357 O\n0.814053 0.081119 0.026643 O\n0.036506 0.273526 0.892789 O\n0.963494 0.773526 0.607211 O\n0.079207 0.098493 0.615826 O\n0.516810 0.896967 0.139508 O\n0.516810 0.603033 0.639508 O\n0.318732 0.867197 0.727072 O\n0.681268 0.367197 0.772928 O\n0.483190 0.103033 0.860492 O\n0.920793 0.901507 0.384174 O\n0.878773 0.536325 0.292353 O\n0.408558 0.279790 0.584525 O\n0.408558 0.220210 0.084525 O\n0.121227 0.036325 0.207647 O\n0.483190 0.396967 0.360492 O\n0.121227 0.463675 0.707647 O\n0.814053 0.418881 0.526643 O\n0.670342 0.487505 0.097504 O\n0.681268 0.132803 0.272928 O\n0.963494 0.726474 0.107211 O\n0.079207 0.401507 0.115826 O\n0.185947 0.918881 0.973357 O\n0.591442 0.779790 0.915475 O\n0.329658 0.987505 0.402496 O\n0.329658 0.512495 0.902496 O\n0.920793 0.598493 0.884174 O\n0.591442 0.720210 0.415475 O\n0.318732 0.632803 0.227072 O\n0.878773 0.963675 0.792353 O\n",
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{
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{
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"structure_string": "Cs2 K2 Mg12\n1.0\n5.464772 0.000000 0.000000\n0.000000 7.837913 0.000000\n0.000000 0.000000 12.354110\nCs K Mg\n2 2 12\ndirect\n0.500000 0.500000 0.172545 Cs\n0.500000 0.000000 0.672545 Cs\n0.000000 0.500000 0.336578 K\n0.000000 0.000000 0.836578 K\n0.000000 0.797487 0.079248 Mg\n0.000000 0.202513 0.079248 Mg\n0.000000 0.500000 0.831406 Mg\n0.500000 0.701816 0.918452 Mg\n0.500000 0.298184 0.918452 Mg\n0.500000 0.500000 0.664071 Mg\n0.000000 0.297487 0.579248 Mg\n0.000000 0.702513 0.579248 Mg\n0.000000 0.000000 0.331406 Mg\n0.500000 0.201816 0.418452 Mg\n0.500000 0.798184 0.418452 Mg\n0.500000 0.000000 0.164071 Mg\n",
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{
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{
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"structure_string": "Mg2 Cu4 O8\n1.0\n1.439876 7.190331 0.000000\n-1.439876 7.190331 0.000000\n0.000000 4.690963 7.362671\nMg Cu O\n2 4 8\ndirect\n0.682865 0.682865 0.830471 Mg\n0.317135 0.317135 0.169529 Mg\n0.392379 0.392379 0.809719 Cu\n0.853786 0.853786 0.477058 Cu\n0.146214 0.146214 0.522942 Cu\n0.607621 0.607621 0.190281 Cu\n0.135190 0.135190 0.309682 O\n0.562795 0.562795 0.674622 O\n0.443210 0.443210 0.329072 O\n0.864810 0.864810 0.690318 O\n0.868844 0.868844 0.977414 O\n0.234962 0.234962 0.642382 O\n0.131156 0.131156 0.022586 O\n0.765038 0.765038 0.357618 O\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -71.77746157,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0065152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.280000Z",
"spacegroup": 8
},
{
"id": "mp-1247290",
"created_at": "2022-09-04T14:39:16.148521Z",
"structure_string": "La2 Mg2 Cr2 S8\n1.0\n6.851562 -0.000040 3.955794\n2.300397 6.251371 3.927052\n0.103422 0.037926 7.732461\nLa Mg Cr S\n2 2 2 8\ndirect\n0.500013 0.500021 0.499970 La\n0.999997 0.499982 0.500028 La\n0.871750 0.878201 0.878317 Mg\n0.128296 0.121769 0.121677 Mg\n0.499973 0.500025 0.999943 Cr\n0.499961 0.000005 0.500020 Cr\n0.700267 0.761000 0.761001 S\n0.275269 0.216053 0.733448 S\n0.275243 0.733458 0.216044 S\n0.722267 0.239000 0.239011 S\n0.724740 0.266532 0.783957 S\n0.277732 0.760998 0.760998 S\n0.299729 0.238991 0.239025 S\n0.724768 0.783959 0.266562 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"La",
"Mg",
"Cr",
"S"
],
"chemical_system": "Cr-La-Mg-S",
"density": 3.4780844543607268,
"density_atomic": 0.04268788056024344,
"volume": 327.9619371180175,
"volume_molar": 14.107378208906928,
"formula_full": "La2 Mg2 Cr2 S8",
"formula_reduced": "LaMgCrS4",
"formula_anonymous": "ABCD4",
"energy": -87.23911131,
"energy_per_atom": -6.231365093571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.21511131,
"band_gap": 0.7084000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.749000Z",
"spacegroup": 74
}
]
}