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{
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{
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{
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{
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"structure_string": "Ce2 Al2 O6\n1.0\n-2.669924 2.669924 3.829125\n2.669924 -2.669924 3.829125\n2.669924 2.669924 -3.829125\nCe Al O\n2 2 6\ndirect\n0.250000 0.750000 0.500000 Ce\n0.750000 0.250000 0.500000 Ce\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.288143 0.788143 0.076286 O\n0.788143 0.711857 0.500000 O\n0.211857 0.288143 0.500000 O\n0.711857 0.211857 0.923714 O\n0.250000 0.250000 0.000000 O\n0.750000 0.750000 0.000000 O\n",
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"formula_full": "Ce2 Al2 O6",
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{
"id": "mp-1016828",
"created_at": "2022-09-04T14:47:24.119697Z",
"structure_string": "Cd1 Ir1 O3\n1.0\n3.953165 0.000000 0.000000\n0.000000 3.953165 0.000000\n0.000000 0.000000 3.953165\nCd Ir O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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},
{
"id": "mp-1023325",
"created_at": "2022-09-04T14:47:24.121928Z",
"structure_string": "La1 Mg6 Al1\n1.0\n3.066589 -6.671641 0.000000\n3.066589 6.671641 0.000000\n0.000000 0.000000 4.911339\nLa Mg Al\n1 6 1\ndirect\n0.302717 0.697283 0.500000 La\n0.320875 0.193363 0.500000 Mg\n0.806637 0.679125 0.500000 Mg\n0.177175 0.323813 0.000000 Mg\n0.676187 0.822825 0.000000 Mg\n0.712165 0.287835 0.000000 Mg\n0.136038 0.863962 0.000000 Mg\n0.868215 0.131785 0.500000 Al\n",
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{
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"structure_string": "Fe4 Au4 O8\n1.0\n4.413587 2.651169 -1.477254\n3.194034 -5.317038 -0.000165\n1.596726 -2.658895 -6.459807\nFe Au O\n4 4 8\ndirect\n0.500000 0.749669 0.000001 Fe\n0.000000 0.500331 0.999999 Fe\n0.499999 0.249668 0.999997 Fe\n0.000000 0.000331 0.000001 Fe\n0.000001 0.999905 0.499999 Au\n0.000000 0.499904 0.500001 Au\n0.500000 0.750096 0.499999 Au\n0.499999 0.250095 0.500001 Au\n0.887719 0.831732 0.837303 O\n0.887719 0.331734 0.837303 O\n0.387718 0.580957 0.837303 O\n0.387719 0.080956 0.837302 O\n0.112282 0.169044 0.162698 O\n0.112282 0.669043 0.162697 O\n0.612281 0.918266 0.162698 O\n0.612282 0.418268 0.162697 O\n",
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{
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{
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"structure_string": "As20 Pb12 S40\n1.0\n8.451860 0.000000 0.000000\n0.000000 8.414369 0.000000\n0.000000 2.603248 26.957202\nAs Pb S\n20 12 40\ndirect\n0.152927 0.185479 0.592985 As\n0.989344 0.018287 0.321270 As\n0.653609 0.553810 0.819101 As\n0.173094 0.887937 0.180055 As\n0.348028 0.015090 0.908560 As\n0.507329 0.250787 0.191983 As\n0.489344 0.981713 0.678730 As\n0.007329 0.749213 0.808017 As\n0.346234 0.564891 0.911686 As\n0.652927 0.814521 0.407015 As\n0.151981 0.734690 0.586988 As\n0.862295 0.199936 0.680582 As\n0.673094 0.112063 0.819945 As\n0.240910 0.182724 0.304243 As\n0.651981 0.265310 0.413012 As\n0.848028 0.984910 0.091440 As\n0.846234 0.435109 0.088314 As\n0.362295 0.800064 0.319418 As\n0.740910 0.817276 0.695757 As\n0.153609 0.446190 0.180899 As\n0.054909 0.245939 0.831847 Pb\n0.415269 0.477360 0.665204 Pb\n0.268147 0.006606 0.457292 Pb\n0.554909 0.754061 0.168153 Pb\n0.796019 0.481453 0.550756 Pb\n0.915269 0.522640 0.334796 Pb\n0.236654 0.242101 0.042917 Pb\n0.721338 0.254624 0.954674 Pb\n0.736654 0.757899 0.957083 Pb\n0.296019 0.518547 0.449244 Pb\n0.768147 0.993394 0.542708 Pb\n0.221338 0.745376 0.045326 Pb\n0.141730 0.288356 0.370792 S\n0.194062 0.779473 0.934404 S\n0.022265 0.265765 0.135546 S\n0.475752 0.582537 0.357712 S\n0.901464 0.848838 0.261639 S\n0.800480 0.034119 0.435658 S\n0.540826 0.312041 0.856068 S\n0.522265 0.734235 0.864454 S\n0.401464 0.151162 0.738361 S\n0.040826 0.687959 0.143932 S\n0.010576 0.239013 0.522111 S\n0.347886 0.972792 0.118414 S\n0.484957 0.250076 0.480451 S\n0.175292 0.075483 0.753346 S\n0.300480 0.965881 0.564342 S\n0.675292 0.924517 0.246654 S\n0.622266 0.202879 0.634706 S\n0.693582 0.789284 0.068558 S\n0.975752 0.417463 0.642288 S\n0.992884 0.495866 0.018254 S\n0.694062 0.220527 0.065596 S\n0.630840 0.424652 0.239145 S\n0.847886 0.027208 0.881586 S\n0.477819 0.997805 0.361627 S\n0.507860 0.995998 0.977105 S\n0.358941 0.660711 0.748061 S\n0.984957 0.749924 0.519549 S\n0.858941 0.339289 0.251939 S\n0.977819 0.002195 0.638373 S\n0.811911 0.456987 0.436254 S\n0.130840 0.575348 0.760855 S\n0.007860 0.004002 0.022895 S\n0.641730 0.711644 0.629208 S\n0.510576 0.760987 0.477889 S\n0.492884 0.504134 0.981746 S\n0.122266 0.797121 0.365294 S\n0.390523 0.440560 0.135866 S\n0.193582 0.210716 0.931442 S\n0.890523 0.559440 0.864134 S\n0.311911 0.543013 0.563746 S\n",
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{
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"structure_string": "Mn1 P2 O7\n1.0\n3.884366 3.250746 0.000000\n-3.884366 3.250746 0.000000\n0.000000 1.008697 4.334871\nMn P O\n1 2 7\ndirect\n0.111758 0.888242 0.000000 Mn\n0.668161 0.738470 0.591356 P\n0.261530 0.331839 0.408644 P\n0.548913 0.451087 0.500000 O\n0.434695 0.857619 0.732920 O\n0.812182 0.928740 0.284678 O\n0.859931 0.663630 0.813448 O\n0.071260 0.187818 0.715322 O\n0.142381 0.565305 0.267080 O\n0.336370 0.140069 0.186552 O\n",
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"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.4717639190653355,
"density_atomic": 0.09134623366101007,
"volume": 109.47358855659495,
"volume_molar": 6.5926535979014,
"formula_full": "Mn1 P2 O7",
"formula_reduced": "MnP2O7",
"formula_anonymous": "AB2C7",
"energy": -77.93406423,
"energy_per_atom": -7.793406423,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.45706423,
"band_gap": 0.7568000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000407,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.190000Z",
"spacegroup": 5
},
{
"id": "mp-1245605",
"created_at": "2022-09-04T14:47:24.136942Z",
"structure_string": "Sn2 C2 N4\n1.0\n3.939409 0.000000 0.000000\n-1.969705 3.411780 0.000000\n0.000000 0.000000 10.093271\nSn C N\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.666681 0.333363 0.250000 C\n0.333319 0.666637 0.750000 C\n0.666681 0.333362 0.127147 N\n0.333319 0.666638 0.872853 N\n0.333319 0.666638 0.627147 N\n0.666681 0.333362 0.372853 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sn",
"C",
"N"
],
"chemical_system": "C-N-Sn",
"density": 3.8860224143684623,
"density_atomic": 0.05897201416438993,
"volume": 135.65756763367895,
"volume_molar": 10.211862093115435,
"formula_full": "Sn2 C2 N4",
"formula_reduced": "SnCN2",
"formula_anonymous": "ABC2",
"energy": -59.457558160000005,
"energy_per_atom": -7.432194770000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.01355816,
"band_gap": 0.0667999999999997,
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"total_magnetization": 0.0004409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.065000Z",
"spacegroup": 194
}
]
}