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{
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{
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{
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"structure_string": "Re2 H6\n1.0\n2.201107 -3.812429 0.000000\n2.201107 3.812429 0.000000\n0.000000 0.000000 2.900845\nRe H\n2 6\ndirect\n0.333333 0.666667 0.750000 Re\n0.666667 0.333333 0.250000 Re\n0.165867 0.331733 0.250000 H\n0.668267 0.834133 0.250000 H\n0.165867 0.834133 0.250000 H\n0.834133 0.668267 0.750000 H\n0.331733 0.165867 0.750000 H\n0.834133 0.165867 0.750000 H\n",
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{
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"structure_string": "Er4 Sn4 Pd4\n1.0\n4.656792 0.000000 0.000000\n0.000000 7.051235 0.000000\n0.000000 0.000000 8.005517\nEr Sn Pd\n4 4 4\ndirect\n0.250000 0.505935 0.781801 Er\n0.250000 0.005935 0.718199 Er\n0.750000 0.494065 0.218199 Er\n0.750000 0.994065 0.281801 Er\n0.250000 0.704097 0.415118 Sn\n0.250000 0.204097 0.084882 Sn\n0.750000 0.295903 0.584882 Sn\n0.750000 0.795903 0.915118 Sn\n0.250000 0.777983 0.082846 Pd\n0.250000 0.277983 0.417154 Pd\n0.750000 0.222017 0.917154 Pd\n0.750000 0.722017 0.582846 Pd\n",
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{
"id": "mp-16528",
"created_at": "2022-09-04T14:42:22.488981Z",
"structure_string": "Al12 Re2\n1.0\n3.314902 -3.821402 0.000000\n3.314902 3.821402 0.000000\n0.000000 0.000000 9.033693\nAl Re\n12 2\ndirect\n0.674805 0.325195 0.500000 Al\n0.674805 0.325195 0.000000 Al\n0.325195 0.674805 0.500000 Al\n0.325195 0.674805 0.000000 Al\n0.870997 0.870997 0.898771 Al\n0.129003 0.129003 0.101229 Al\n0.870997 0.870997 0.601229 Al\n0.129003 0.129003 0.398770 Al\n0.609875 0.968945 0.250000 Al\n0.031055 0.390125 0.750000 Al\n0.390125 0.031055 0.750000 Al\n0.968945 0.609875 0.250000 Al\n0.546158 0.546158 0.750000 Re\n0.453842 0.453842 0.250000 Re\n",
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{
"id": "mp-1228820",
"created_at": "2022-09-04T14:42:21.751258Z",
"structure_string": "Cs1 Hg1 Br1 Cl2\n1.0\n5.442507 0.000000 0.000000\n0.000000 5.442507 0.000000\n0.000000 0.000000 5.612607\nCs Hg Br Cl\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Br\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n",
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},
{
"id": "mp-1184916",
"created_at": "2022-09-04T14:42:21.829280Z",
"structure_string": "K3 Mn1\n1.0\n-2.966383 2.966383 5.602313\n2.966383 -2.966383 5.602313\n2.966383 2.966383 -5.602313\nK Mn\n3 1\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Mn\n",
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{
"id": "mp-1057818",
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"structure_string": "O2\n1.0\n0.000000 2.142855 2.142855\n2.142855 0.000000 2.142855\n2.142855 2.142855 0.000000\nO\n2\ndirect\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n",
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{
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"structure_string": "Er2 Ti2 Ge2\n1.0\n4.039251 0.000000 0.000000\n0.000000 4.039251 0.000000\n0.000000 0.000000 7.614195\nEr Ti Ge\n2 2 2\ndirect\n0.000000 0.500000 0.342751 Er\n0.500000 0.000000 0.657249 Er\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.247412 Ge\n0.000000 0.500000 0.752588 Ge\n",
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{
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"structure_string": "Mg12 Ru8\n1.0\n6.964580 0.000000 0.000000\n0.000000 6.964580 0.000000\n0.000000 0.000000 6.964580\nMg Ru\n12 8\ndirect\n0.625000 0.294457 0.544457 Mg\n0.705543 0.044457 0.875000 Mg\n0.544457 0.625000 0.294457 Mg\n0.955543 0.375000 0.794457 Mg\n0.294457 0.544457 0.625000 Mg\n0.455543 0.125000 0.205543 Mg\n0.044457 0.875000 0.705543 Mg\n0.794457 0.955543 0.375000 Mg\n0.125000 0.205543 0.455543 Mg\n0.375000 0.794457 0.955543 Mg\n0.875000 0.705543 0.044457 Mg\n0.205543 0.455543 0.125000 Mg\n0.675715 0.675715 0.675715 Ru\n0.925715 0.574285 0.425715 Ru\n0.574285 0.425715 0.925715 Ru\n0.425715 0.925715 0.574285 Ru\n0.175715 0.824285 0.324285 Ru\n0.824285 0.324285 0.175715 Ru\n0.324285 0.175715 0.824285 Ru\n0.074285 0.074285 0.074285 Ru\n",
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{
"id": "mp-1217647",
"created_at": "2022-09-04T14:42:21.843168Z",
"structure_string": "Ti16 Mn6 B16 Ru36\n1.0\n12.411333 -12.482196 0.000000\n12.411333 12.482196 0.000000\n0.000000 0.000000 2.969246\nTi Mn B Ru\n16 6 16 36\ndirect\n0.698137 0.301863 0.000000 Ti\n0.301863 0.698137 0.000000 Ti\n0.198968 0.198968 0.000000 Ti\n0.801032 0.801032 0.000000 Ti\n0.465693 0.185450 0.000000 Ti\n0.534307 0.814550 0.000000 Ti\n0.965013 0.313105 0.000000 Ti\n0.034987 0.686895 0.000000 Ti\n0.686895 0.034987 0.000000 Ti\n0.313105 0.965013 0.000000 Ti\n0.814550 0.534307 0.000000 Ti\n0.185450 0.465693 0.000000 Ti\n0.828499 0.171501 0.000000 Ti\n0.171501 0.828499 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.452797 0.452797 0.000000 Mn\n0.547203 0.547203 0.000000 Mn\n0.954022 0.045978 0.000000 Mn\n0.045978 0.954022 0.000000 Mn\n0.328751 0.328751 0.000000 Mn\n0.671249 0.671249 0.000000 Mn\n0.621182 0.169996 0.000000 B\n0.378818 0.830004 0.000000 B\n0.121748 0.330233 0.000000 B\n0.878252 0.669767 0.000000 B\n0.669767 0.878252 0.000000 B\n0.330233 0.121748 0.000000 B\n0.830004 0.378818 0.000000 B\n0.169996 0.621182 0.000000 B\n0.536721 0.336089 0.000000 B\n0.463279 0.663911 0.000000 B\n0.036567 0.164026 0.000000 B\n0.963433 0.835974 0.000000 B\n0.835974 0.963433 0.000000 B\n0.164026 0.036567 0.000000 B\n0.663911 0.463279 0.000000 B\n0.336089 0.536721 0.000000 B\n0.579751 0.420249 0.500000 Ru\n0.420249 0.579751 0.500000 Ru\n0.080862 0.080862 0.500000 Ru\n0.919138 0.919138 0.500000 Ru\n0.569072 0.097644 0.500000 Ru\n0.430928 0.902356 0.500000 Ru\n0.070375 0.401496 0.500000 Ru\n0.929625 0.598504 0.500000 Ru\n0.598504 0.929625 0.500000 Ru\n0.401496 0.070375 0.500000 Ru\n0.902356 0.430928 0.500000 Ru\n0.097644 0.569072 0.500000 Ru\n0.447270 0.331950 0.500000 Ru\n0.552730 0.668050 0.500000 Ru\n0.949070 0.167579 0.500000 Ru\n0.050930 0.832421 0.500000 Ru\n0.832421 0.050930 0.500000 Ru\n0.167579 0.949070 0.500000 Ru\n0.668050 0.552730 0.500000 Ru\n0.331950 0.447270 0.500000 Ru\n0.580246 0.255129 0.500000 Ru\n0.419754 0.744871 0.500000 Ru\n0.083551 0.245079 0.500000 Ru\n0.916449 0.754921 0.500000 Ru\n0.754921 0.916449 0.500000 Ru\n0.245079 0.083551 0.500000 Ru\n0.744871 0.419754 0.500000 Ru\n0.255129 0.580246 0.500000 Ru\n0.710385 0.167569 0.500000 Ru\n0.289615 0.832431 0.500000 Ru\n0.214039 0.333794 0.500000 Ru\n0.785961 0.666206 0.500000 Ru\n0.666206 0.785961 0.500000 Ru\n0.333794 0.214039 0.500000 Ru\n0.832431 0.289615 0.500000 Ru\n0.167569 0.710385 0.500000 Ru\n",
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{
"id": "mp-1228206",
"created_at": "2022-09-04T14:42:21.843538Z",
"structure_string": "Ba4 Pr1 Sm1 Cu6 O14\n1.0\n3.888344 0.000000 0.000000\n0.000000 3.959624 0.000000\n0.000000 0.000000 23.869185\nBa Pr Sm Cu O\n4 1 1 6 14\ndirect\n0.500000 0.500000 0.839990 Ba\n0.500000 0.500000 0.339694 Ba\n0.500000 0.500000 0.160010 Ba\n0.500000 0.500000 0.660306 Ba\n0.500000 0.500000 0.500000 Pr\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.750111 Cu\n0.000000 0.000000 0.249889 Cu\n0.000000 0.000000 0.924067 Cu\n0.000000 0.000000 0.422925 Cu\n0.000000 0.000000 0.075933 Cu\n0.000000 0.000000 0.577075 Cu\n0.000000 0.500000 0.750204 O\n0.000000 0.500000 0.249796 O\n0.000000 0.500000 0.937168 O\n0.000000 0.500000 0.434846 O\n0.000000 0.500000 0.062832 O\n0.000000 0.500000 0.565154 O\n0.000000 0.000000 0.829136 O\n0.000000 0.000000 0.328752 O\n0.000000 0.000000 0.170864 O\n0.000000 0.000000 0.671248 O\n0.500000 0.000000 0.937669 O\n0.500000 0.000000 0.435385 O\n0.500000 0.000000 0.062331 O\n0.500000 0.000000 0.564615 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Ba",
"Pr",
"Sm",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Pr-Sm",
"density": 6.533021554078717,
"density_atomic": 0.0707484826179928,
"volume": 367.49904786491726,
"volume_molar": 8.512042290032728,
"formula_full": "Ba4 Pr1 Sm1 Cu6 O14",
"formula_reduced": "Ba4PrSm(Cu3O7)2",
"formula_anonymous": "ABC4D6E14",
"energy": -167.11444311,
"energy_per_atom": -6.427478581153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.49644311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001173,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.752000Z",
"spacegroup": 47
}
]
}