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{
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{
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"structure_string": "Cu4 Pb8 Br8 O8\n1.0\n7.784419 0.105461 0.000000\n0.105461 7.784419 0.000000\n0.000000 0.000000 12.330935\nCu Pb Br O\n4 8 8 8\ndirect\n0.125000 0.625000 0.417490 Cu\n0.625000 0.125000 0.417490 Cu\n0.375000 0.875000 0.582510 Cu\n0.875000 0.375000 0.582510 Cu\n0.375000 0.375000 0.101748 Pb\n0.375000 0.875000 0.102473 Pb\n0.875000 0.375000 0.102473 Pb\n0.875000 0.875000 0.101748 Pb\n0.125000 0.125000 0.898252 Pb\n0.125000 0.625000 0.897527 Pb\n0.625000 0.125000 0.897527 Pb\n0.625000 0.625000 0.898252 Pb\n0.375000 0.375000 0.377707 Br\n0.375000 0.875000 0.388545 Br\n0.875000 0.375000 0.388545 Br\n0.875000 0.875000 0.377707 Br\n0.125000 0.125000 0.622293 Br\n0.125000 0.625000 0.611455 Br\n0.625000 0.125000 0.611455 Br\n0.625000 0.625000 0.622293 Br\n0.374986 0.125014 0.000000 O\n0.375014 0.624986 0.000000 O\n0.875014 0.124986 0.000000 O\n0.874986 0.625014 0.000000 O\n0.125014 0.374986 0.000000 O\n0.124986 0.875014 0.000000 O\n0.624986 0.375014 0.000000 O\n0.625014 0.874986 0.000000 O\n",
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{
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"structure_string": "Tm1 Ag1\n1.0\n3.596145 0.000000 0.000000\n0.000000 3.596145 0.000000\n0.000000 0.000000 3.596145\nTm Ag\n1 1\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Ag\n",
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},
{
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{
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"created_at": "2022-09-04T14:47:02.307883Z",
"structure_string": "Nd1 Fe1 Ni4\n1.0\n2.497648 -4.326054 0.000000\n2.497648 4.326054 0.000000\n0.000000 0.000000 3.952332\nNd Fe Ni\n1 1 4\ndirect\n0.333333 0.666667 0.000000 Nd\n0.666667 0.333333 0.000000 Fe\n0.000000 0.000000 0.000000 Ni\n0.833551 0.667102 0.500000 Ni\n0.332898 0.166449 0.500000 Ni\n0.833551 0.166449 0.500000 Ni\n",
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{
"id": "mp-1074178",
"created_at": "2022-09-04T14:47:00.355291Z",
"structure_string": "Mg8 Si14\n1.0\n4.019019 0.000000 0.000000\n-0.309922 7.116899 0.000000\n-1.828383 -1.457467 14.222926\nMg Si\n8 14\ndirect\n0.160599 0.188887 0.934505 Mg\n0.951107 0.354411 0.506034 Mg\n0.361086 0.172519 0.361736 Mg\n0.536953 0.565773 0.649807 Mg\n0.126783 0.587191 0.826724 Mg\n0.609201 0.472711 0.116290 Mg\n0.444093 0.637756 0.419996 Mg\n0.478972 0.047040 0.578463 Mg\n0.695585 0.460511 0.937622 Si\n0.621335 0.794139 0.963913 Si\n0.167528 0.844062 0.059406 Si\n0.200590 0.162814 0.121946 Si\n0.003441 0.741753 0.556406 Si\n0.904554 0.965398 0.442074 Si\n0.748877 0.153471 0.216005 Si\n0.558657 0.941331 0.814630 Si\n0.025382 0.259387 0.686982 Si\n0.184857 0.680641 0.213165 Si\n0.892552 0.445602 0.317228 Si\n0.567550 0.283536 0.787883 Si\n0.018676 0.901580 0.713636 Si\n0.737935 0.843107 0.279093 Si\n",
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"formula_full": "Mg8 Si14",
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{
"id": "mp-548824",
"created_at": "2022-09-04T14:46:55.363896Z",
"structure_string": "Ba2 Tb2 O6\n1.0\n5.370686 -3.161856 0.000000\n5.370686 3.161856 0.000000\n3.509223 0.000000 5.150433\nBa Tb O\n2 2 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.250000 0.821752 0.678248 O\n0.678248 0.250000 0.821752 O\n0.821752 0.678248 0.250000 O\n0.750000 0.178248 0.321752 O\n0.321752 0.750000 0.178248 O\n0.178248 0.321752 0.750000 O\n",
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{
"id": "mp-1188397",
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"structure_string": "Pr4 Mg2 Ir2 O12\n1.0\n5.730499 0.000000 0.000000\n0.000000 5.547058 0.000000\n0.000000 5.557250 7.902331\nPr Mg Ir O\n4 2 2 12\ndirect\n0.555018 0.235971 0.750592 Pr\n0.944982 0.235971 0.250592 Pr\n0.444982 0.764029 0.249408 Pr\n0.055018 0.764029 0.749408 Pr\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.797332 0.155771 0.547993 O\n0.702668 0.155771 0.047993 O\n0.202668 0.844229 0.452007 O\n0.297332 0.844229 0.952007 O\n0.973030 0.343561 0.747663 O\n0.526970 0.343561 0.247663 O\n0.026970 0.656439 0.252337 O\n0.473030 0.656439 0.752337 O\n0.292576 0.253368 0.548473 O\n0.207424 0.253368 0.048473 O\n0.707424 0.746632 0.451527 O\n0.792576 0.746632 0.951527 O\n",
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{
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{
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"structure_string": "Tb1 Sm1 Co4 Ni6\n1.0\n3.985513 0.000000 0.000000\n0.000000 4.923510 0.000000\n0.000000 0.000000 8.519733\nTb Sm Co Ni\n1 1 4 6\ndirect\n0.000000 0.000000 0.500000 Tb\n0.000000 0.500000 0.000000 Sm\n0.000000 0.500000 0.333710 Co\n0.000000 0.000000 0.833232 Co\n0.000000 0.000000 0.166768 Co\n0.000000 0.500000 0.666290 Co\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.750285 0.250226 Ni\n0.500000 0.249715 0.749774 Ni\n0.500000 0.249715 0.250226 Ni\n0.500000 0.750285 0.749774 Ni\n",
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{
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"structure_string": "Mg1 Tl4 V4 Te4 O20\n1.0\n7.094754 -0.063771 -0.043489\n-0.089954 8.170060 0.007861\n-0.048378 0.012952 9.177503\nMg Tl V Te O\n1 4 4 4 20\ndirect\n0.400516 0.096248 0.526472 Mg\n0.986233 0.920844 0.891856 Tl\n0.552561 0.756982 0.597274 Tl\n0.524674 0.426696 0.347250 Tl\n0.001727 0.417355 0.097020 Tl\n0.309910 0.800375 0.254078 V\n0.178420 0.304555 0.759663 V\n0.802145 0.799084 0.232124 V\n0.675869 0.295752 0.739767 V\n0.944380 0.095689 0.463310 Te\n0.020964 0.589557 0.519796 Te\n0.507853 0.608667 0.961356 Te\n0.475864 0.107709 0.027061 Te\n0.935871 0.263601 0.800482 O\n0.128552 0.050372 0.609277 O\n0.052479 0.785330 0.189780 O\n0.873724 0.543425 0.353050 O\n0.326819 0.992545 0.338397 O\n0.573241 0.739284 0.313817 O\n0.877318 0.866546 0.439541 O\n0.212098 0.497943 0.820832 O\n0.410927 0.264152 0.675887 O\n0.596840 0.387058 0.939806 O\n0.242184 0.170625 0.926173 O\n0.354592 0.568959 0.125797 O\n0.743393 0.669700 0.061680 O\n0.385522 0.883674 0.049673 O\n0.710852 0.137715 0.566187 O\n0.703643 0.486756 0.658391 O\n0.621396 0.072138 0.860201 O\n0.761683 0.991793 0.173366 O\n0.254070 0.650458 0.422457 O\n0.094750 0.364742 0.551036 O\n",
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"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.943000Z",
"spacegroup": 1
},
{
"id": "mp-11266",
"created_at": "2022-09-04T14:47:01.096313Z",
"structure_string": "Ba2 Cd4\n1.0\n-2.663319 4.236959 4.398770\n2.663319 -4.236959 4.398770\n2.663319 4.236959 -4.398770\nBa Cd\n2 4\ndirect\n0.202814 0.452814 0.750000 Ba\n0.797186 0.547186 0.250000 Ba\n0.225916 0.164624 0.061292 Cd\n0.774084 0.835376 0.938708 Cd\n0.603332 0.164624 0.438708 Cd\n0.396668 0.835376 0.561292 Cd\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ba",
"Cd"
],
"chemical_system": "Ba-Cd",
"density": 6.057559502827255,
"density_atomic": 0.030219171667496977,
"volume": 198.54945284464753,
"volume_molar": 19.928212547524165,
"formula_full": "Ba2 Cd4",
"formula_reduced": "BaCd2",
"formula_anonymous": "AB2",
"energy": -9.53554956,
"energy_per_atom": -1.58925826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.53554956,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005681,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.947000Z",
"spacegroup": 74
}
]
}