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{
"id": "mp-30648",
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{
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{
"id": "mp-1180596",
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"formula_full": "Li4 C1 O4",
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{
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{
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"structure_string": "Ce8 Hf4 S20\n1.0\n7.323499 0.000000 0.000000\n0.000000 8.108965 0.000000\n0.000000 0.000000 11.364551\nCe Hf S\n8 4 20\ndirect\n0.440421 0.999070 0.328841 Ce\n0.940421 0.000930 0.171159 Ce\n0.059579 0.500930 0.828841 Ce\n0.559579 0.499070 0.671159 Ce\n0.559579 0.000930 0.671159 Ce\n0.059579 0.999070 0.828841 Ce\n0.940421 0.499070 0.171159 Ce\n0.440421 0.500930 0.328841 Ce\n0.928298 0.750000 0.490546 Hf\n0.428298 0.250000 0.009454 Hf\n0.571702 0.750000 0.990546 Hf\n0.071702 0.250000 0.509454 Hf\n0.140813 0.750000 0.306421 S\n0.640813 0.250000 0.193579 S\n0.359187 0.750000 0.806421 S\n0.859187 0.250000 0.693579 S\n0.179240 0.535708 0.573924 S\n0.679240 0.464292 0.926076 S\n0.320760 0.964292 0.073924 S\n0.820760 0.035708 0.426076 S\n0.820760 0.464292 0.426076 S\n0.320760 0.535708 0.073924 S\n0.679240 0.035708 0.926076 S\n0.179240 0.964292 0.573924 S\n0.840117 0.750000 0.709285 S\n0.340117 0.250000 0.790715 S\n0.659883 0.750000 0.209285 S\n0.159883 0.250000 0.290715 S\n0.557111 0.750000 0.495390 S\n0.057111 0.250000 0.004610 S\n0.942889 0.750000 0.995390 S\n0.442889 0.250000 0.504610 S\n",
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"spacegroup": 62
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{
"id": "mp-1769",
"created_at": "2022-09-04T14:47:13.878618Z",
"structure_string": "Sb2 Pd2\n1.0\n2.071896 -3.588629 0.000000\n2.071896 3.588629 0.000000\n0.000000 0.000000 5.681682\nSb Pd\n2 2\ndirect\n0.333333 0.666667 0.250000 Sb\n0.666667 0.333333 0.750000 Sb\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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{
"id": "mp-753741",
"created_at": "2022-09-04T14:47:13.853802Z",
"structure_string": "Li12 Cu4 S8\n1.0\n-3.948872 3.948872 5.993574\n3.948872 -3.948872 5.993574\n3.948872 3.948872 -5.993574\nLi Cu S\n12 4 8\ndirect\n0.712358 0.287642 0.000000 Li\n0.875000 0.125000 0.750000 Li\n0.375000 0.125000 0.250000 Li\n0.712358 0.712358 0.424715 Li\n0.287642 0.712358 0.000000 Li\n0.462358 0.962358 0.924715 Li\n0.875000 0.625000 0.750000 Li\n0.875000 0.125000 0.250000 Li\n0.037642 0.537642 0.075285 Li\n0.462358 0.537642 0.500000 Li\n0.287642 0.287642 0.575285 Li\n0.037642 0.962358 0.500000 Li\n0.352463 0.352463 0.000000 Cu\n0.647537 0.647537 0.000000 Cu\n0.102463 0.602463 0.500000 Cu\n0.397537 0.897537 0.500000 Cu\n0.665087 0.894738 0.770350 S\n0.625612 0.355262 0.270350 S\n0.105262 0.334913 0.229650 S\n0.644738 0.374388 0.729650 S\n0.105262 0.875612 0.770350 S\n0.644738 0.915087 0.270350 S\n0.084913 0.355262 0.729650 S\n0.124388 0.894738 0.229650 S\n",
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{
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{
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{
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{
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{
"id": "mp-557521",
"created_at": "2022-09-04T14:47:13.514477Z",
"structure_string": "P4 H32 C8 N4 O16\n1.0\n7.857707 0.000000 0.000000\n0.000000 8.956248 0.000000\n0.000000 2.064995 8.858104\nP H C N O\n4 32 8 4 16\ndirect\n0.523623 0.387708 0.235124 P\n0.476377 0.612292 0.764876 P\n0.976377 0.887708 0.235124 P\n0.023623 0.112292 0.764876 P\n0.015204 0.235881 0.448813 H\n0.484796 0.735881 0.448813 H\n0.862479 0.347994 0.098295 H\n0.617239 0.023928 0.820837 H\n0.557131 0.311307 0.719199 H\n0.209846 0.276809 0.365120 H\n0.998260 0.859106 0.998538 H\n0.057131 0.188693 0.280801 H\n0.984796 0.764119 0.551187 H\n0.009191 0.499873 0.342615 H\n0.637521 0.847994 0.098295 H\n0.501740 0.359106 0.998538 H\n0.790154 0.723191 0.634880 H\n0.515204 0.264119 0.551187 H\n0.290154 0.776809 0.365120 H\n0.490809 0.999873 0.342615 H\n0.362479 0.152006 0.901705 H\n0.990809 0.500127 0.657385 H\n0.942869 0.811307 0.719199 H\n0.442869 0.688693 0.280801 H\n0.178082 0.460427 0.880936 H\n0.117239 0.476072 0.179163 H\n0.709846 0.223191 0.634880 H\n0.321918 0.960427 0.880936 H\n0.137521 0.652006 0.901705 H\n0.509191 0.000127 0.657385 H\n0.001740 0.140894 0.001462 H\n0.498260 0.640894 0.001462 H\n0.882761 0.523928 0.820837 H\n0.821918 0.539573 0.119064 H\n0.382761 0.976072 0.179163 H\n0.678082 0.039573 0.119064 H\n0.480647 0.925978 0.261886 C\n0.519353 0.074022 0.738114 C\n0.852645 0.421822 0.179746 C\n0.980647 0.574022 0.738114 C\n0.019353 0.425978 0.261886 C\n0.352645 0.078178 0.820254 C\n0.647355 0.921822 0.179746 C\n0.147355 0.578178 0.820254 C\n0.078192 0.271307 0.344469 N\n0.921808 0.728693 0.655531 N\n0.578192 0.228693 0.655531 N\n0.421808 0.771307 0.344469 N\n0.076102 0.812880 0.374420 O\n0.576102 0.687120 0.625580 O\n0.923898 0.187120 0.625580 O\n0.220513 0.136950 0.712257 O\n0.496676 0.294617 0.107752 O\n0.779487 0.863050 0.287743 O\n0.990769 0.942191 0.831289 O\n0.003324 0.794617 0.107752 O\n0.996676 0.205383 0.892248 O\n0.490769 0.557809 0.168711 O\n0.503324 0.705383 0.892248 O\n0.009231 0.057809 0.168711 O\n0.720513 0.363050 0.287743 O\n0.279487 0.636950 0.712257 O\n0.509231 0.442191 0.831289 O\n0.423898 0.312880 0.374420 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P",
"density": 1.5030015650692143,
"density_atomic": 0.1026637816628608,
"volume": 623.3941411799012,
"volume_molar": 5.865886354913559,
"formula_full": "P4 H32 C8 N4 O16",
"formula_reduced": "PH8C2NO4",
"formula_anonymous": "ABC2D4E8",
"energy": -384.47207712,
"energy_per_atom": -6.007376205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.03607712,
"band_gap": 5.4558,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0111825,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.141000Z",
"spacegroup": 14
}
]
}