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{
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{
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{
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"structure_string": "La4 Yb2 S8\n1.0\n-4.329477 4.329477 4.357195\n4.329477 -4.329477 4.357195\n4.329477 4.329477 -4.357195\nLa Yb S\n4 2 8\ndirect\n0.375000 0.994170 0.119170 La\n0.744170 0.625000 0.619170 La\n0.875000 0.255830 0.880830 La\n0.005830 0.125000 0.380830 La\n0.250000 0.750000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.624556 0.872007 0.392196 S\n0.270188 0.377993 0.252549 S\n0.479811 0.232360 0.607804 S\n0.767640 0.375444 0.247451 S\n0.622007 0.874556 0.892196 S\n0.127993 0.520188 0.752549 S\n0.982360 0.729811 0.107804 S\n0.125444 0.017640 0.747451 S\n",
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{
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"structure_string": "Na4 Fe2 O6\n1.0\n6.295551 -0.001203 -0.001965\n-0.002091 6.319917 0.000463\n3.145133 -0.000259 4.984636\nNa Fe O\n4 2 6\ndirect\n0.249599 0.498212 0.508558 Na\n0.248546 0.998386 0.509660 Na\n0.747500 0.498117 0.511768 Na\n0.747973 0.998134 0.510285 Na\n0.154814 0.748306 0.010433 Fe\n0.841989 0.248214 0.009779 Fe\n0.998052 0.998200 0.010815 O\n0.997385 0.498650 0.010920 O\n0.900644 0.248041 0.678872 O\n0.569203 0.248049 0.339807 O\n0.097732 0.748156 0.340581 O\n0.427393 0.748132 0.680188 O\n",
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{
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"structure_string": "Pu1 Al2 Pd5\n1.0\n-2.087817 2.087817 7.529047\n2.087817 -2.087817 7.529047\n2.087817 2.087817 -7.529047\nPu Al Pd\n1 2 5\ndirect\n0.000000 0.000000 0.000000 Pu\n0.747551 0.747551 0.000000 Al\n0.252449 0.252449 0.000000 Al\n0.354156 0.854156 0.500000 Pd\n0.854156 0.354156 0.500000 Pd\n0.645844 0.145844 0.500000 Pd\n0.145844 0.645844 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Pu",
"Al",
"Pd"
],
"chemical_system": "Al-Pd-Pu",
"density": 10.499662392985089,
"density_atomic": 0.06094037585497917,
"volume": 131.27585591263392,
"volume_molar": 9.882021033691997,
"formula_full": "Pu1 Al2 Pd5",
"formula_reduced": "PuAl2Pd5",
"formula_anonymous": "AB2C5",
"energy": -51.90042724,
"energy_per_atom": -6.487553405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.90042724,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1625505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.584000Z",
"spacegroup": 139
},
{
"id": "mp-772276",
"created_at": "2022-09-04T14:40:37.848392Z",
"structure_string": "Cr4 P4 O20\n1.0\n5.180952 0.000000 0.000000\n-0.206457 8.384237 0.000000\n-2.309920 -2.032886 8.786273\nCr P O\n4 4 20\ndirect\n0.749713 0.227722 0.557023 Cr\n0.313390 0.267219 0.056338 Cr\n0.686610 0.732781 0.943662 Cr\n0.250287 0.772278 0.442977 Cr\n0.723890 0.079951 0.845549 P\n0.133403 0.515429 0.810201 P\n0.866597 0.484571 0.189799 P\n0.276110 0.920049 0.154451 P\n0.665478 0.102776 0.675496 O\n0.023447 0.119805 0.910643 O\n0.834505 0.119265 0.417007 O\n0.555067 0.190297 0.930024 O\n0.361829 0.102232 0.171429 O\n0.027171 0.370190 0.662465 O\n0.489594 0.313289 0.495123 O\n0.620223 0.398231 0.211241 O\n0.220587 0.436591 0.947347 O\n0.908187 0.626702 0.817075 O\n0.091813 0.373298 0.182925 O\n0.779413 0.563409 0.052653 O\n0.379777 0.601769 0.788759 O\n0.510406 0.686711 0.504877 O\n0.972829 0.629810 0.337535 O\n0.638171 0.897768 0.828571 O\n0.444933 0.809703 0.069976 O\n0.165495 0.880735 0.582993 O\n0.976553 0.880195 0.089357 O\n0.334522 0.897224 0.324504 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 2.836159061048815,
"density_atomic": 0.07336353057164136,
"volume": 381.6610212434813,
"volume_molar": 8.208629973334267,
"formula_full": "Cr4 P4 O20",
"formula_reduced": "CrPO5",
"formula_anonymous": "ABC5",
"energy": -219.6457789,
"energy_per_atom": -7.844492103571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.9097789,
"band_gap": 1.0526,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0043669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.495000Z",
"spacegroup": 2
}
]
}