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{
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{
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{
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"structure_string": "In1 Fe1 Cu2 Se4\n1.0\n-2.861550 2.861550 5.691273\n2.861550 -2.861550 5.691273\n2.861550 2.861550 -5.691273\nIn Fe Cu Se\n1 1 2 4\ndirect\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Fe\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.099389 0.099389 0.464179 Se\n0.635210 0.635210 0.535821 Se\n0.900611 0.364790 0.000000 Se\n0.364790 0.900611 0.000000 Se\n",
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{
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"structure_string": "Tl6 Co6 O16\n1.0\n-0.000245 5.590265 -0.001923\n-0.027418 -0.004001 11.331644\n5.580895 -0.000285 0.000758\nTl Co O\n6 6 16\ndirect\n0.799293 0.502106 0.271720 Tl\n0.299667 0.498399 0.728289 Tl\n0.700714 0.179576 0.267819 Tl\n0.200946 0.820208 0.732014 Tl\n0.696760 0.821080 0.264278 Tl\n0.197583 0.178859 0.735277 Tl\n0.692656 0.997487 0.800676 Co\n0.249742 0.670910 0.241366 Co\n0.750218 0.329600 0.759440 Co\n0.192413 0.002561 0.198671 Co\n0.248693 0.334417 0.235477 Co\n0.748700 0.666712 0.764137 Co\n0.959646 0.279039 0.051594 O\n0.459206 0.720740 0.949372 O\n0.452131 0.283502 0.953457 O\n0.952122 0.716619 0.046607 O\n0.839554 0.999540 0.129205 O\n0.339639 0.999822 0.870666 O\n0.185245 0.495728 0.133294 O\n0.686026 0.504694 0.866096 O\n0.304817 0.150460 0.350109 O\n0.801681 0.848274 0.652151 O\n0.303479 0.856035 0.350415 O\n0.805131 0.143601 0.648772 O\n0.551212 0.367449 0.437228 O\n0.051327 0.632500 0.561612 O\n0.059379 0.364826 0.551228 O\n0.558422 0.635256 0.449029 O\n",
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{
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"structure_string": "Tb2 Pa2 O8\n1.0\n-2.702678 2.702678 5.389783\n2.702678 -2.702678 5.389783\n2.702678 2.702678 -5.389783\nTb Pa O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750000 0.250000 0.500000 Tb\n0.500000 0.500000 0.000000 Pa\n0.250000 0.750000 0.500000 Pa\n0.375000 0.386576 0.511576 O\n0.875000 0.863424 0.488424 O\n0.136576 0.125000 0.511576 O\n0.613424 0.125000 0.988424 O\n0.875000 0.386576 0.011576 O\n0.613424 0.625000 0.488424 O\n0.375000 0.863424 0.988424 O\n0.136576 0.625000 0.011576 O\n",
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"structure_string": "Tb20 In40 Rh19\n1.0\n13.612234 0.000000 0.000000\n0.000000 13.612234 0.000000\n0.000000 0.000000 9.434923\nTb In Rh\n20 40 19\ndirect\n0.704124 0.798646 0.264645 Tb\n0.295876 0.798646 0.264645 Tb\n0.704124 0.201354 0.264645 Tb\n0.295876 0.201354 0.264645 Tb\n0.798646 0.704124 0.735355 Tb\n0.201354 0.704124 0.735355 Tb\n0.798646 0.295876 0.735355 Tb\n0.201354 0.295876 0.735355 Tb\n0.500000 0.000000 0.357254 Tb\n0.000000 0.500000 0.642746 Tb\n0.775176 0.000000 0.769672 Tb\n0.224824 0.000000 0.769672 Tb\n0.500000 0.722015 0.766178 Tb\n0.500000 0.277985 0.766178 Tb\n0.722015 0.500000 0.233822 Tb\n0.277985 0.500000 0.233822 Tb\n0.000000 0.775176 0.230328 Tb\n0.000000 0.224824 0.230328 Tb\n0.500000 0.000000 0.851416 Tb\n0.000000 0.500000 0.148584 Tb\n0.113728 0.000000 0.237158 In\n0.886272 0.000000 0.237158 In\n0.500000 0.385441 0.239054 In\n0.500000 0.614559 0.239054 In\n0.385441 0.500000 0.760946 In\n0.614559 0.500000 0.760946 In\n0.000000 0.113728 0.762842 In\n0.000000 0.886272 0.762842 In\n0.639851 0.639851 0.500000 In\n0.360149 0.639851 0.500000 In\n0.639851 0.360149 0.500000 In\n0.360149 0.360149 0.500000 In\n0.869066 0.869066 0.500000 In\n0.130934 0.869066 0.500000 In\n0.869066 0.130934 0.500000 In\n0.130934 0.130934 0.500000 In\n0.629369 0.870625 0.594801 In\n0.370631 0.870625 0.594801 In\n0.629369 0.129375 0.594801 In\n0.370631 0.129375 0.594801 In\n0.870625 0.629369 0.405199 In\n0.129375 0.629369 0.405199 In\n0.870625 0.370631 0.405199 In\n0.129375 0.370631 0.405199 In\n0.151138 0.151138 0.000000 In\n0.848862 0.151138 0.000000 In\n0.151138 0.848862 0.000000 In\n0.848862 0.848862 0.000000 In\n0.349204 0.349204 0.000000 In\n0.650796 0.349204 0.000000 In\n0.349204 0.650796 0.000000 In\n0.650796 0.650796 0.000000 In\n0.330577 0.000000 0.099188 In\n0.669423 0.000000 0.099188 In\n0.500000 0.169816 0.099225 In\n0.500000 0.830184 0.099225 In\n0.169816 0.500000 0.900775 In\n0.830184 0.500000 0.900775 In\n0.000000 0.330577 0.900812 In\n0.000000 0.669423 0.900812 In\n0.275919 0.000000 0.408140 Rh\n0.724081 0.000000 0.408140 Rh\n0.500000 0.221685 0.407423 Rh\n0.500000 0.778315 0.407423 Rh\n0.221685 0.500000 0.592577 Rh\n0.778315 0.500000 0.592577 Rh\n0.000000 0.275919 0.591860 Rh\n0.000000 0.724081 0.591860 Rh\n0.845184 0.654013 0.104233 Rh\n0.154816 0.654013 0.104233 Rh\n0.845184 0.345987 0.104233 Rh\n0.154816 0.345987 0.104233 Rh\n0.654013 0.845184 0.895767 Rh\n0.345987 0.845184 0.895767 Rh\n0.654013 0.154816 0.895767 Rh\n0.345987 0.154816 0.895767 Rh\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "In-Rh-Tb",
"density": 9.238584969253473,
"density_atomic": 0.04518870740061259,
"volume": 1748.2243804771688,
"volume_molar": 13.326649745945959,
"formula_full": "Tb20 In40 Rh19",
"formula_reduced": "Tb20In40Rh19",
"formula_anonymous": "A19B20C40",
"energy": -389.9060733,
"energy_per_atom": -4.935519915189873,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.9060733,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9415663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.440000Z",
"spacegroup": 115
},
{
"id": "mp-1210140",
"created_at": "2022-09-04T14:46:59.290969Z",
"structure_string": "Na4 P4 H4 O12\n1.0\n6.577397 0.000000 0.000000\n-2.093270 6.440627 0.000000\n-2.128724 -1.294229 9.159832\nNa P H O\n4 4 4 12\ndirect\n0.061204 0.669183 0.370022 Na\n0.938796 0.330817 0.629978 Na\n0.264030 0.928026 0.124682 Na\n0.735970 0.071974 0.875318 Na\n0.256604 0.237482 0.407526 P\n0.743396 0.762518 0.592474 P\n0.516946 0.605500 0.281713 P\n0.483054 0.394500 0.718287 P\n0.157126 0.255957 0.003519 H\n0.842874 0.744043 0.996481 H\n0.691052 0.162115 0.152671 H\n0.308948 0.837885 0.847329 H\n0.404656 0.228449 0.568002 O\n0.595344 0.771551 0.431998 O\n0.311589 0.638724 0.195016 O\n0.688411 0.361276 0.804984 O\n0.292240 0.380703 0.781934 O\n0.707760 0.619297 0.218066 O\n0.177867 0.020636 0.324111 O\n0.822133 0.979364 0.675889 O\n0.093947 0.346042 0.421835 O\n0.906053 0.653958 0.578165 O\n0.450004 0.376309 0.337850 O\n0.549996 0.623691 0.662150 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"H",
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],
"chemical_system": "H-Na-O-P",
"density": 1.7625794506452013,
"density_atomic": 0.06185025993104453,
"volume": 388.03393917433914,
"volume_molar": 9.736645839021453,
"formula_full": "Na4 P4 H4 O12",
"formula_reduced": "NaPHO3",
"formula_anonymous": "ABCD3",
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"total_magnetization": 2.2e-06,
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"updated_at": "2021-11-28T01:37:44.782000Z",
"spacegroup": 2
}
]
}