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{
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{
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{
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"formula_full": "Na3 Bi1 F6",
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{
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{
"id": "mp-1220702",
"created_at": "2022-09-04T14:46:19.510868Z",
"structure_string": "Nb5 V1 Fe2 Se20\n1.0\n6.959512 0.000000 0.000000\n3.437193 9.671422 0.000000\n3.362164 4.135509 9.438608\nNb V Fe Se\n5 1 2 20\ndirect\n0.085832 0.716500 0.363450 Nb\n0.581147 0.719886 0.364884 Nb\n0.412847 0.282852 0.634702 Nb\n0.923284 0.279741 0.632122 Nb\n0.486119 0.448451 0.913288 Nb\n0.008519 0.551851 0.092915 V\n0.563057 0.553030 0.102223 Fe\n0.932833 0.448688 0.899785 Fe\n0.212927 0.731527 0.092060 Se\n0.693769 0.754099 0.087127 Se\n0.280775 0.264550 0.908561 Se\n0.815572 0.242141 0.911033 Se\n0.277324 0.947029 0.243921 Se\n0.783596 0.943657 0.240717 Se\n0.225443 0.050436 0.753913 Se\n0.717116 0.057629 0.757899 Se\n0.440037 0.514019 0.358706 Se\n0.933940 0.511531 0.362045 Se\n0.060590 0.486614 0.639957 Se\n0.568416 0.488431 0.632456 Se\n0.212655 0.829919 0.495810 Se\n0.716408 0.831805 0.492008 Se\n0.289710 0.167936 0.502091 Se\n0.784078 0.167425 0.506592 Se\n0.362325 0.364379 0.170345 Se\n0.862844 0.345354 0.153000 Se\n0.127156 0.636294 0.841005 Se\n0.641681 0.664229 0.847388 Se\n",
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{
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"structure_string": "K9 Ta10 O30\n1.0\n8.997550 0.000000 0.000000\n-3.599705 8.246786 0.000000\n-1.800069 -0.786235 8.781078\nK Ta O\n9 10 30\ndirect\n0.499880 0.399285 0.699769 K\n0.500012 0.800105 0.899180 K\n0.000020 0.600520 0.800304 K\n0.499988 0.199895 0.100820 K\n0.000000 0.000000 0.000000 K\n0.999980 0.399480 0.199696 K\n0.500120 0.600715 0.300231 K\n0.000527 0.799804 0.400202 K\n0.999473 0.200196 0.599798 K\n0.747850 0.801539 0.647946 Ta\n0.746664 0.197111 0.846897 Ta\n0.251190 0.998974 0.747914 Ta\n0.750928 0.600344 0.050205 Ta\n0.249072 0.399656 0.949795 Ta\n0.748810 0.001026 0.252086 Ta\n0.253336 0.802889 0.153103 Ta\n0.748187 0.396913 0.451210 Ta\n0.252150 0.198461 0.352054 Ta\n0.251813 0.603087 0.548790 Ta\n0.752023 0.999987 0.751989 O\n0.499937 0.100801 0.802406 O\n0.000058 0.900140 0.699805 O\n0.752017 0.302384 0.651301 O\n0.749877 0.399854 0.949807 O\n0.250179 0.200023 0.849869 O\n0.500000 0.500000 0.000000 O\n0.749895 0.700121 0.849909 O\n0.250144 0.500204 0.749944 O\n0.999817 0.299884 0.899816 O\n0.749821 0.799977 0.150131 O\n0.250123 0.600146 0.050193 O\n0.500063 0.899199 0.197594 O\n0.000183 0.700116 0.100184 O\n0.749719 0.099891 0.049918 O\n0.250281 0.900109 0.950082 O\n0.751938 0.201628 0.348816 O\n0.247977 0.000013 0.248011 O\n0.499985 0.302399 0.399178 O\n0.749856 0.499796 0.250056 O\n0.999942 0.099860 0.300195 O\n0.250105 0.299879 0.150091 O\n0.749758 0.599932 0.549953 O\n0.250242 0.400068 0.450047 O\n0.000000 0.500000 0.500000 O\n0.500015 0.697601 0.600822 O\n0.751957 0.899201 0.449521 O\n0.247983 0.697616 0.348699 O\n0.248062 0.798372 0.651184 O\n0.248043 0.100799 0.550479 O\n",
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{
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{
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"energy_uncorrected": -28.41569554,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1715489,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.388000Z",
"spacegroup": 71
},
{
"id": "mp-1204271",
"created_at": "2022-09-04T14:46:19.544207Z",
"structure_string": "Hf28 Tl72 Pb8 S100\n1.0\n17.714951 0.000000 -0.000000\n0.000000 17.714951 0.000000\n-0.000000 -0.000000 17.714951\nHf Tl Pb S\n28 72 8 100\ndirect\n0.149975 0.512075 0.159344 Hf\n0.850025 0.012075 0.340656 Hf\n0.350025 0.487925 0.659344 Hf\n0.649975 0.987925 0.840656 Hf\n0.159344 0.149975 0.512075 Hf\n0.340656 0.850025 0.012075 Hf\n0.659344 0.350025 0.487925 Hf\n0.840656 0.649975 0.987925 Hf\n0.512075 0.159344 0.149975 Hf\n0.012075 0.340656 0.850025 Hf\n0.487925 0.659344 0.350025 Hf\n0.987925 0.840656 0.649975 Hf\n0.850025 0.487925 0.840656 Hf\n0.149975 0.987925 0.659344 Hf\n0.649975 0.512075 0.340656 Hf\n0.350025 0.012075 0.159344 Hf\n0.840656 0.850025 0.487925 Hf\n0.659344 0.149975 0.987925 Hf\n0.340656 0.649975 0.512075 Hf\n0.159344 0.350025 0.012075 Hf\n0.487925 0.840656 0.850025 Hf\n0.987925 0.659344 0.149975 Hf\n0.512075 0.340656 0.649975 Hf\n0.012075 0.159344 0.350025 Hf\n-0.000000 0.000000 0.500000 Hf\n-0.000000 0.500000 -0.000000 Hf\n0.500000 0.000000 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0.332554 Tl\n0.676327 0.655480 0.832554 Tl\n0.667446 0.323673 0.155480 Tl\n0.167446 0.176327 0.844520 Tl\n0.332554 0.823673 0.344520 Tl\n0.832554 0.676327 0.655480 Tl\n0.844520 0.332554 0.676327 Tl\n0.155480 0.832554 0.823673 Tl\n0.655480 0.667446 0.176327 Tl\n0.344520 0.167446 0.323673 Tl\n0.676327 0.844520 0.332554 Tl\n0.823673 0.155480 0.832554 Tl\n0.176327 0.655480 0.667446 Tl\n0.323673 0.344520 0.167446 Tl\n0.332554 0.676327 0.844520 Tl\n0.832554 0.823673 0.155480 Tl\n0.667446 0.176327 0.655480 Tl\n0.167446 0.323673 0.344520 Tl\n0.013721 0.666172 0.480791 Tl\n0.986279 0.166172 0.019209 Tl\n0.486279 0.333828 0.980791 Tl\n0.513721 0.833828 0.519209 Tl\n0.480791 0.013721 0.666172 Tl\n0.019209 0.986279 0.166172 Tl\n0.980791 0.486279 0.333828 Tl\n0.519209 0.513721 0.833828 Tl\n0.666172 0.480791 0.013721 Tl\n0.166172 0.019209 0.986279 Tl\n0.333828 0.980791 0.486279 Tl\n0.833828 0.519209 0.513721 Tl\n0.986279 0.333828 0.519209 Tl\n0.013721 0.833828 0.980791 Tl\n0.513721 0.666172 0.019209 Tl\n0.486279 0.166172 0.480791 Tl\n0.519209 0.986279 0.333828 Tl\n0.980791 0.013721 0.833828 Tl\n0.019209 0.513721 0.666172 Tl\n0.480791 0.486279 0.166172 Tl\n0.333828 0.519209 0.986279 Tl\n0.833828 0.980791 0.013721 Tl\n0.666172 0.019209 0.513721 Tl\n0.166172 0.480791 0.486279 Tl\n0.323364 0.676636 0.176636 Pb\n0.676636 0.176636 0.323364 Pb\n0.176636 0.323364 0.676636 Pb\n0.823364 0.823364 0.823364 Pb\n0.676636 0.323364 0.823364 Pb\n0.323364 0.823364 0.676636 Pb\n0.823364 0.676636 0.323364 Pb\n0.176636 0.176636 0.176636 Pb\n0.145966 0.509118 0.298400 S\n0.854034 0.009118 0.201600 S\n0.354034 0.490882 0.798400 S\n0.645966 0.990882 0.701600 S\n0.298400 0.145966 0.509118 S\n0.201600 0.854034 0.009118 S\n0.798400 0.354034 0.490882 S\n0.701600 0.645966 0.990882 S\n0.509118 0.298400 0.145966 S\n0.009118 0.201600 0.854034 S\n0.490882 0.798400 0.354034 S\n0.990882 0.701600 0.645966 S\n0.854034 0.490882 0.701600 S\n0.145966 0.990882 0.798400 S\n0.645966 0.509118 0.201600 S\n0.354034 0.009118 0.298400 S\n0.701600 0.854034 0.490882 S\n0.798400 0.145966 0.990882 S\n0.201600 0.645966 0.509118 S\n0.298400 0.354034 0.009118 S\n0.490882 0.701600 0.854034 S\n0.990882 0.798400 0.145966 S\n0.509118 0.201600 0.645966 S\n0.009118 0.298400 0.354034 S\n0.001756 0.509514 0.144253 S\n0.998244 0.009514 0.355747 S\n0.498244 0.490486 0.644253 S\n0.501756 0.990486 0.855747 S\n0.144253 0.001756 0.509514 S\n0.355747 0.998244 0.009514 S\n0.644253 0.498244 0.490486 S\n0.855747 0.501756 0.990486 S\n0.509514 0.144253 0.001756 S\n0.009514 0.355747 0.998244 S\n0.490486 0.644253 0.498244 S\n0.990486 0.855747 0.501756 S\n0.998244 0.490486 0.855747 S\n0.001756 0.990486 0.644253 S\n0.501756 0.509514 0.355747 S\n0.498244 0.009514 0.144253 S\n0.855747 0.998244 0.490486 S\n0.644253 0.001756 0.990486 S\n0.355747 0.501756 0.509514 S\n0.144253 0.498244 0.009514 S\n0.490486 0.855747 0.998244 S\n0.990486 0.644253 0.001756 S\n0.509514 0.355747 0.501756 S\n0.009514 0.144253 0.498244 S\n0.291266 0.525206 0.155963 S\n0.708734 0.025206 0.344037 S\n0.208734 0.474794 0.655963 S\n0.791266 0.974794 0.844037 S\n0.155963 0.291266 0.525206 S\n0.344037 0.708734 0.025206 S\n0.655963 0.208734 0.474794 S\n0.844037 0.791266 0.974794 S\n0.525206 0.155963 0.291266 S\n0.025206 0.344037 0.708734 S\n0.474794 0.655963 0.208734 S\n0.974794 0.844037 0.791266 S\n0.708734 0.474794 0.844037 S\n0.291266 0.974794 0.655963 S\n0.791266 0.525206 0.344037 S\n0.208734 0.025206 0.155963 S\n0.844037 0.708734 0.474794 S\n0.655963 0.291266 0.974794 S\n0.344037 0.791266 0.525206 S\n0.155963 0.208734 0.025206 S\n0.474794 0.844037 0.708734 S\n0.974794 0.655963 0.291266 S\n0.525206 0.344037 0.791266 S\n0.025206 0.155963 0.208734 S\n0.344794 0.648630 0.365088 S\n0.655206 0.148630 0.134912 S\n0.155206 0.351370 0.865088 S\n0.844794 0.851370 0.634912 S\n0.365088 0.344794 0.648630 S\n0.134912 0.655206 0.148630 S\n0.865088 0.155206 0.351370 S\n0.634912 0.844794 0.851370 S\n0.648630 0.365088 0.344794 S\n0.148630 0.134912 0.655206 S\n0.351370 0.865088 0.155206 S\n0.851370 0.634912 0.844794 S\n0.655206 0.351370 0.634912 S\n0.344794 0.851370 0.865088 S\n0.844794 0.648630 0.134912 S\n0.155206 0.148630 0.365088 S\n0.634912 0.655206 0.351370 S\n0.865088 0.344794 0.851370 S\n0.134912 0.844794 0.648630 S\n0.365088 0.155206 0.148630 S\n0.351370 0.634912 0.655206 S\n0.851370 0.865088 0.344794 S\n0.648630 0.134912 0.844794 S\n0.148630 0.365088 0.155206 S\n0.500000 0.500000 -0.000000 S\n0.500000 -0.000000 0.500000 S\n-0.000000 0.500000 0.500000 S\n-0.000000 0.000000 -0.000000 S\n",
"nsites": 208,
"nelements": 4,
"elements": [
"Hf",
"Tl",
"Pb",
"S"
],
"chemical_system": "Hf-Pb-S-Tl",
"density": 7.3411733606896785,
"density_atomic": 0.037414803506768686,
"volume": 5559.296869282525,
"volume_molar": 16.095609746849366,
"formula_full": "Hf28 Tl72 Pb8 S100",
"formula_reduced": "Hf7Tl18Pb2S25",
"formula_anonymous": "A2B7C18D25",
"energy": -1127.67504012,
"energy_per_atom": -5.421514615961538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1077.37504012,
"band_gap": 1.4819,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003985,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.123000Z",
"spacegroup": 205
}
]
}