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{
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"structure_string": "Y16 Si8 N4 O32\n1.0\n10.480621 0.000000 0.000000\n0.000000 7.707057 0.000000\n0.000000 3.638151 10.238371\nY Si N O\n16 8 4 32\ndirect\n0.878448 0.659130 0.422393 Y\n0.121552 0.340870 0.577607 Y\n0.378448 0.340870 0.077607 Y\n0.621552 0.659130 0.922393 Y\n0.380915 0.831352 0.066813 Y\n0.619085 0.168648 0.933187 Y\n0.880915 0.168648 0.433187 Y\n0.119085 0.831352 0.566813 Y\n0.603889 0.982448 0.280547 Y\n0.396111 0.017552 0.719453 Y\n0.103889 0.017552 0.219453 Y\n0.896111 0.982448 0.780547 Y\n0.582515 0.476318 0.312450 Y\n0.417485 0.523682 0.687550 Y\n0.082515 0.523682 0.187550 Y\n0.917485 0.476318 0.812450 Y\n0.817171 0.850671 0.120805 Si\n0.182829 0.149329 0.879195 Si\n0.317171 0.149329 0.379195 Si\n0.682829 0.850671 0.620805 Si\n0.812561 0.265446 0.131737 Si\n0.187439 0.734554 0.868263 Si\n0.312561 0.734554 0.368263 Si\n0.687439 0.265446 0.631737 Si\n0.266931 0.936733 0.387010 N\n0.733069 0.063267 0.612990 N\n0.766931 0.063267 0.112990 N\n0.233069 0.936733 0.887010 N\n0.966222 0.800248 0.172840 O\n0.033778 0.199752 0.827160 O\n0.466222 0.199752 0.327160 O\n0.533778 0.800248 0.672840 O\n0.976638 0.930454 0.396553 O\n0.023362 0.069546 0.603447 O\n0.476638 0.069546 0.103447 O\n0.523362 0.930454 0.896553 O\n0.461686 0.732933 0.319287 O\n0.538314 0.267067 0.680713 O\n0.961686 0.267067 0.180713 O\n0.038314 0.732933 0.819287 O\n0.500177 0.570200 0.109891 O\n0.499823 0.429800 0.890109 O\n0.000177 0.429800 0.390109 O\n0.999823 0.570200 0.609891 O\n0.725611 0.273727 0.259633 O\n0.274389 0.726273 0.740367 O\n0.225611 0.726273 0.240367 O\n0.774389 0.273727 0.759633 O\n0.711589 0.833073 0.476780 O\n0.288411 0.166927 0.523220 O\n0.211589 0.166927 0.023220 O\n0.788411 0.833073 0.976780 O\n0.726260 0.422549 0.491351 O\n0.273740 0.577451 0.508649 O\n0.226260 0.577451 0.008649 O\n0.773740 0.422549 0.991351 O\n0.728074 0.715314 0.243123 O\n0.271926 0.284686 0.756877 O\n0.228074 0.284686 0.256877 O\n0.771926 0.715314 0.743123 O\n",
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{
"id": "mp-1219371",
"created_at": "2022-09-04T14:46:11.463925Z",
"structure_string": "Sm3 Mg21 Sb16\n1.0\n2.328630 -4.033305 0.000000\n2.328630 4.033305 0.000000\n0.000000 0.000000 58.303801\nSm Mg Sb\n3 21 16\ndirect\n0.000000 0.000000 0.250037 Sm\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.749963 Sm\n0.000000 0.000000 0.124990 Mg\n0.000000 0.000000 0.875010 Mg\n0.000000 0.000000 0.624491 Mg\n0.000000 0.000000 0.375509 Mg\n0.333333 0.666667 0.202225 Mg\n0.333333 0.666667 0.952247 Mg\n0.333333 0.666667 0.702184 Mg\n0.333333 0.666667 0.452681 Mg\n0.666667 0.333333 0.047753 Mg\n0.666667 0.333333 0.797775 Mg\n0.666667 0.333333 0.547319 Mg\n0.666667 0.333333 0.297816 Mg\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.168050 Mg\n0.666667 0.333333 0.918053 Mg\n0.666667 0.333333 0.668061 Mg\n0.666667 0.333333 0.419060 Mg\n0.333333 0.666667 0.081947 Mg\n0.333333 0.666667 0.831950 Mg\n0.333333 0.666667 0.580940 Mg\n0.333333 0.666667 0.331939 Mg\n0.666667 0.333333 0.219020 Sb\n0.666667 0.333333 0.969028 Sb\n0.666667 0.333333 0.719223 Sb\n0.666667 0.333333 0.470023 Sb\n0.333333 0.666667 0.030972 Sb\n0.333333 0.666667 0.780980 Sb\n0.333333 0.666667 0.529977 Sb\n0.333333 0.666667 0.280777 Sb\n0.333333 0.666667 0.152425 Sb\n0.333333 0.666667 0.902433 Sb\n0.333333 0.666667 0.652909 Sb\n0.333333 0.666667 0.401731 Sb\n0.666667 0.333333 0.097567 Sb\n0.666667 0.333333 0.847575 Sb\n0.666667 0.333333 0.598269 Sb\n0.666667 0.333333 0.347091 Sb\n",
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{
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"structure_string": "Li4 Mn6 Nb2 O16\n1.0\n0.000515 -3.395934 4.802397\n6.072645 0.034047 0.024654\n0.047492 7.349476 5.196556\nLi Mn Nb O\n4 6 2 16\ndirect\n0.994737 0.253911 0.133419 Li\n0.505309 0.753882 0.633427 Li\n0.005269 0.746108 0.866592 Li\n0.494686 0.246142 0.366578 Li\n0.500015 0.999934 0.000033 Mn\n0.751845 0.748633 0.248248 Mn\n0.247983 0.251423 0.751695 Mn\n0.000068 0.499877 0.500026 Mn\n0.251920 0.751360 0.251668 Mn\n0.748184 0.248679 0.748325 Mn\n0.000001 0.000007 0.499992 Nb\n0.500032 0.499989 0.000008 Nb\n0.003150 0.536836 0.272554 O\n0.496888 0.036818 0.772574 O\n0.996845 0.463208 0.727448 O\n0.503089 0.963212 0.227405 O\n0.241785 0.777150 0.499525 O\n0.716721 0.241450 0.004428 O\n0.783280 0.741517 0.504410 O\n0.258159 0.277217 0.999508 O\n0.999449 0.970265 0.267008 O\n0.500516 0.470227 0.767034 O\n0.000538 0.029747 0.733000 O\n0.499495 0.529772 0.232983 O\n0.216719 0.258464 0.495591 O\n0.741810 0.722787 0.000483 O\n0.758241 0.222870 0.500476 O\n0.283267 0.758515 0.995563 O\n",
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{
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{
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{
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{
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{
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{
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{
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{
"id": "mp-1097226",
"created_at": "2022-09-04T14:46:11.723946Z",
"structure_string": "Mn1 Pd1 Au2\n1.0\n-5.052376 5.368658 7.591956\n5.052376 -5.368658 7.591956\n5.052376 5.368658 -7.591956\nMn Pd Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Pd\n0.000000 0.241369 0.241369 Au\n0.000000 0.758631 0.758631 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Pd",
"Au"
],
"chemical_system": "Au-Mn-Pd",
"density": 1.1194244775007363,
"density_atomic": 0.004856069739561161,
"volume": 823.7113992439238,
"volume_molar": 124.01264979658666,
"formula_full": "Mn1 Pd1 Au2",
"formula_reduced": "MnPdAu2",
"formula_anonymous": "ABC2",
"energy": -14.54707933,
"energy_per_atom": -3.6367698325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.54707933,
"band_gap": 0.6412,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0000345,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.924000Z",
"spacegroup": 71
}
]
}