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{
"id": "jvasp-88687",
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"structure_string": "K12 Sm4 B8 O24\n1.0\n7.146667 -0.000000 0.000000\n-0.000000 9.009954 0.000000\n0.000000 0.000000 11.150036\nK Sm B O\n12 4 8 24\ndirect\n0.504510 0.302728 0.597933 K\n0.495490 0.197272 0.097933 K\n0.004510 0.197272 0.097933 K\n0.504510 0.802728 0.902067 K\n0.750000 0.938089 0.633597 K\n0.995490 0.802728 0.902067 K\n0.995490 0.302728 0.597933 K\n0.004510 0.697272 0.402067 K\n0.750000 0.438089 0.866404 K\n0.250000 0.561910 0.133597 K\n0.250000 0.061910 0.366403 K\n0.495490 0.697272 0.402067 K\n0.250000 0.128190 0.830580 Sm\n0.750000 0.371810 0.330580 Sm\n0.750000 0.871809 0.169420 Sm\n0.250000 0.628190 0.669420 Sm\n0.750000 0.091045 0.883778 B\n0.750000 0.559695 0.123680 B\n0.250000 0.908954 0.116222 B\n0.750000 0.059695 0.376320 B\n0.250000 0.440305 0.876320 B\n0.750000 0.591045 0.616222 B\n0.250000 0.940305 0.623681 B\n0.250000 0.408954 0.383778 B\n0.080998 0.369272 0.329978 O\n0.919003 0.130728 0.829978 O\n0.750000 0.618532 0.241086 O\n0.250000 0.840529 0.530508 O\n0.919003 0.630728 0.670022 O\n0.750000 0.907798 0.387380 O\n0.250000 0.381467 0.758914 O\n0.250000 0.881467 0.741086 O\n0.250000 0.092201 0.612620 O\n0.419003 0.869272 0.170022 O\n0.750000 0.407798 0.112620 O\n0.250000 0.340529 0.969493 O\n0.080998 0.869272 0.170022 O\n0.750000 0.509510 0.509947 O\n0.250000 0.490489 0.490053 O\n0.750000 0.009511 0.990054 O\n0.419003 0.369272 0.329978 O\n0.750000 0.159470 0.469493 O\n0.250000 0.592201 0.887381 O\n0.580998 0.630728 0.670022 O\n0.750000 0.659470 0.030508 O\n0.580998 0.130728 0.829978 O\n0.250000 0.990489 0.009947 O\n0.750000 0.118533 0.258914 O\n",
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{
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"structure_string": "K2 Sm1 Cu1 Cl6\n1.0\n6.328170 -0.000000 3.653571\n2.109390 5.966256 3.653571\n-0.000000 -0.000000 7.307142\nK Sm Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Cu\n0.741840 0.258160 0.258160 Cl\n0.258160 0.258160 0.741839 Cl\n0.258160 0.741840 0.741839 Cl\n0.258160 0.741840 0.258160 Cl\n0.741840 0.258160 0.741839 Cl\n0.741840 0.741840 0.258160 Cl\n",
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{
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"structure_string": "K2 Sm2 Ge2 Se8\n1.0\n0.000000 6.837302 -0.002813\n7.038197 0.000000 0.000000\n0.000000 -2.751662 -8.439439\nK Sm Ge Se\n2 2 2 8\ndirect\n0.750553 0.707235 0.060823 K\n0.249447 0.207235 0.939177 K\n0.269192 0.204455 0.446576 Sm\n0.730808 0.704455 0.553424 Sm\n0.718987 0.237092 0.319629 Ge\n0.281013 0.737092 0.680371 Ge\n0.538307 0.980164 0.730009 Se\n0.461693 0.480164 0.269991 Se\n0.492365 0.460346 0.714887 Se\n0.921323 0.242691 0.148483 Se\n0.078677 0.742691 0.851516 Se\n0.066903 0.803908 0.417624 Se\n0.933097 0.303908 0.582376 Se\n0.507635 0.960346 0.285113 Se\n",
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{
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"created_at": "2022-09-04T14:36:20.009551Z",
"updated_at": "2022-09-04T14:36:20.009570Z",
"structure_string": "K6 Sm2 P4 O16\n1.0\n5.645358 0.000000 0.000000\n0.000000 7.392253 -0.103147\n0.000000 0.013352 9.502261\nK Sm P O\n6 2 4 16\ndirect\n0.250000 0.800324 0.917787 K\n0.750000 0.199676 0.082213 K\n0.750000 0.634596 0.408255 K\n0.250000 0.365403 0.591745 K\n0.750000 0.493047 0.808845 K\n0.250000 0.506953 0.191155 K\n0.750000 0.993148 0.708625 Sm\n0.250000 0.006851 0.291375 Sm\n0.250000 0.806048 0.574258 P\n0.250000 0.234785 0.912597 P\n0.750000 0.765214 0.087403 P\n0.750000 0.193951 0.425741 P\n0.025872 0.154781 0.838394 O\n0.250000 0.441430 0.898974 O\n0.750000 0.558569 0.101025 O\n0.474925 0.749277 0.657392 O\n0.974925 0.250723 0.342608 O\n0.525075 0.250723 0.342608 O\n0.025075 0.749277 0.657392 O\n0.250000 0.013305 0.550471 O\n0.750000 0.986695 0.449528 O\n0.250000 0.715112 0.425163 O\n0.750000 0.284887 0.574837 O\n0.525872 0.845218 0.161605 O\n0.974128 0.845218 0.161605 O\n0.474128 0.154781 0.838394 O\n0.250000 0.176196 0.069487 O\n0.750000 0.823803 0.930513 O\n",
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"structure_string": "K2 Sm2 P8 O24\n1.0\n7.174526 0.016914 -1.394145\n-3.435952 6.298281 -1.394145\n0.003951 0.006675 10.582167\nK Sm P O\n2 2 8 24\ndirect\n0.681024 0.318976 0.750001 K\n0.318976 0.681024 0.250001 K\n0.380647 0.619354 0.750001 Sm\n0.619354 0.380646 0.250000 Sm\n0.804659 0.763100 0.064384 P\n0.763101 0.804659 0.564384 P\n0.195341 0.236900 0.935617 P\n0.866741 0.214486 0.501549 P\n0.133260 0.785514 0.498452 P\n0.214486 0.866740 0.001549 P\n0.236899 0.195341 0.435617 P\n0.785514 0.133259 -0.001548 P\n0.324767 0.804260 0.594252 O\n0.416857 0.007547 0.114822 O\n0.992453 0.583143 0.385179 O\n0.583143 0.992453 0.885179 O\n0.007548 0.416857 0.614822 O\n0.195741 0.675234 0.905750 O\n0.141512 -0.008266 0.912547 O\n0.339635 0.363991 0.076835 O\n0.008267 0.858488 0.587454 O\n0.858488 0.008266 0.087454 O\n-0.008267 0.141512 0.412547 O\n0.965234 0.219009 0.923981 O\n0.780991 0.034766 0.576021 O\n0.034767 0.780991 0.076021 O\n0.675234 0.195740 0.405749 O\n0.219009 0.965234 0.423981 O\n0.702627 0.745702 0.683074 O\n0.745703 0.702626 0.183073 O\n0.297373 0.254298 0.316928 O\n0.363992 0.339635 0.576835 O\n0.660366 0.636009 0.923166 O\n0.636009 0.660365 0.423166 O\n0.254298 0.297374 0.816928 O\n0.804260 0.324766 0.094252 O\n",
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"structure_string": "K2 Sm2 Pd2 O6\n1.0\n3.933072 0.000000 0.000000\n-1.966536 6.387529 -1.662655\n0.000000 0.003629 7.361581\nK Sm Pd O\n2 2 2 6\ndirect\n0.355626 0.711252 0.436078 K\n0.644373 0.288748 0.563922 K\n0.350334 0.700671 0.922331 Sm\n0.649665 0.299329 0.077670 Sm\n0.006891 0.013782 0.770961 Pd\n0.993108 0.986219 0.229040 Pd\n0.830094 0.660191 0.133613 O\n0.847027 0.694056 0.722111 O\n0.169904 0.339809 0.866387 O\n0.493714 0.987430 0.190295 O\n0.506285 0.012571 0.809705 O\n0.152972 0.305944 0.277890 O\n",
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"updated_at": "2022-09-04T14:37:07.631043Z",
"structure_string": "K2 Sn1 As2 S6\n1.0\n3.377262 -5.849589 -0.000000\n3.377262 5.849589 0.000000\n0.000000 0.000000 7.195817\nK Sn As S\n2 1 2 6\ndirect\n0.333333 0.666667 0.403533 K\n0.666667 0.333333 0.596467 K\n0.000000 0.000000 0.000000 Sn\n0.333333 0.666667 0.935181 As\n0.666667 0.333333 0.064819 As\n0.105096 0.767021 0.772505 S\n0.338075 0.105096 0.227495 S\n0.894903 0.232978 0.227495 S\n0.767021 0.661924 0.227495 S\n0.232979 0.338075 0.772505 S\n0.661924 0.894903 0.772505 S\n",
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{
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"structure_string": "K4 Sn2 Au4 S8\n1.0\n7.265704 -0.074557 -0.017080\n3.024454 7.640471 -0.002826\n1.199169 2.596330 8.764951\nK Sn Au S\n4 2 4 8\ndirect\n0.777077 0.819395 0.424252 K\n0.222922 0.180605 0.575748 K\n0.027101 0.258747 0.080365 K\n0.972898 0.741252 0.919634 K\n0.627088 0.274162 0.807594 Sn\n0.372911 0.725837 0.192406 Sn\n0.742272 0.330678 0.420582 Au\n0.473248 0.276161 0.173248 Au\n0.526752 0.723839 0.826751 Au\n0.257727 0.669322 0.579417 Au\n0.232415 0.916873 0.366418 S\n0.728571 0.587667 0.220270 S\n0.767585 0.083126 0.633582 S\n0.283374 0.928686 0.934079 S\n0.213172 0.494658 0.254014 S\n0.271429 0.412333 0.779730 S\n0.716625 0.071314 0.065921 S\n0.786828 0.505342 0.745985 S\n",
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"created_at": "2022-09-04T14:38:28.529395Z",
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"structure_string": "K6 Sn10 Cl6 F20\n1.0\n4.341867 -0.000000 -0.000000\n-2.170933 9.509442 0.000000\n-0.000000 -0.000000 20.755025\nK Sn Cl F\n6 10 6 20\ndirect\n0.000000 0.000000 0.000000 K\n0.441202 0.882404 0.163681 K\n0.441202 0.882404 0.336320 K\n0.558799 0.117596 0.663681 K\n0.558799 0.117596 0.836320 K\n0.000000 0.000000 0.500000 K\n0.672614 0.345227 0.501123 Sn\n0.870882 0.741763 0.648971 Sn\n0.327387 0.654773 0.001123 Sn\n0.129119 0.258237 0.351029 Sn\n0.672614 0.345227 -0.001123 Sn\n0.129119 0.258237 0.148971 Sn\n0.870882 0.741763 0.851029 Sn\n0.205008 0.410015 0.750000 Sn\n0.794993 0.589984 0.250000 Sn\n0.327387 0.654773 0.498877 Sn\n0.185809 0.371618 0.613144 Cl\n0.814192 0.628382 0.113144 Cl\n0.814192 0.628382 0.386856 Cl\n0.419400 0.838800 0.750000 Cl\n0.185809 0.371618 0.886856 Cl\n0.580601 0.161200 0.250000 Cl\n0.142375 0.284750 0.463269 F\n0.376614 0.753226 0.899436 F\n0.429112 0.858222 0.035635 F\n0.857626 0.715250 0.536731 F\n0.623387 0.246774 0.399436 F\n0.429112 0.858222 0.464365 F\n0.326828 0.653654 0.250000 F\n0.623387 0.246774 0.100564 F\n0.570889 0.141778 0.535636 F\n0.673174 0.346346 0.750000 F\n0.977083 0.954162 0.871488 F\n0.022919 0.045838 0.371488 F\n0.857626 0.715250 0.963269 F\n0.094128 0.188256 0.750000 F\n0.376614 0.753226 0.600564 F\n0.022919 0.045838 0.128512 F\n0.142375 0.284750 0.036731 F\n0.905873 0.811744 0.250000 F\n0.977083 0.954162 0.628513 F\n0.570889 0.141778 0.964365 F\n",
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{
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"structure_string": "K2 Sn1 H6 O6\n1.0\n5.327071 -0.079390 1.823421\n1.278111 5.172080 1.823421\n-0.102969 -0.079390 5.629559\nK Sn H O\n2 1 6 6\ndirect\n0.292316 0.292316 0.292316 K\n0.707684 0.707684 0.707684 K\n0.000000 0.000000 0.000000 Sn\n0.373169 0.810571 0.239051 H\n0.239051 0.373170 0.810571 H\n0.810571 0.239051 0.373170 H\n0.626830 0.189429 0.760949 H\n0.760949 0.626830 0.189429 H\n0.189429 0.760949 0.626831 H\n0.189225 0.802243 0.297612 O\n0.297612 0.189225 0.802243 O\n0.802242 0.297612 0.189225 O\n0.810775 0.197757 0.702388 O\n0.702388 0.810775 0.197757 O\n0.197757 0.702388 0.810775 O\n",
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{
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"structure_string": "K2 Sn1 Hg1 Se4\n1.0\n6.449459 0.055566 -1.842875\n-3.656885 5.312797 -1.842875\n-0.028905 -0.055566 6.707525\nK Sn Hg Se\n2 1 1 4\ndirect\n0.500000 0.000000 0.500000 K\n-0.000000 0.500000 0.500000 K\n0.500001 0.500001 0.000001 Sn\n0.000000 0.000000 0.000000 Hg\n0.444892 0.093253 0.000001 Se\n0.093253 0.444891 0.000001 Se\n0.555109 0.555109 0.648362 Se\n0.906749 0.906749 0.351640 Se\n",
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{
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"created_at": "2022-09-04T14:36:15.897780Z",
"updated_at": "2022-09-04T14:36:15.897805Z",
"structure_string": "K2 Sn1 Hg1 Se4\n1.0\n6.449459 0.055566 -1.842875\n-3.656885 5.312797 -1.842875\n-0.028905 -0.055566 6.707525\nK Sn Hg Se\n2 1 1 4\ndirect\n0.500000 0.000000 0.500000 K\n-0.000000 0.500000 0.500000 K\n0.500001 0.500001 0.000001 Sn\n0.000000 0.000000 0.000000 Hg\n0.444892 0.093253 0.000001 Se\n0.093253 0.444891 0.000001 Se\n0.555109 0.555109 0.648362 Se\n0.906749 0.906749 0.351640 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
"K",
"Sn",
"Hg",
"Se"
],
"chemical_system": "Hg-K-Se-Sn",
"density": 5.152809405290404,
"density_atomic": 0.03480089882822144,
"volume": 229.87912006205082,
"volume_molar": 17.304555234982622,
"formula_full": "K2 Sn1 Hg1 Se4",
"formula_reduced": "K2SnHgSe4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.2634244708333333,
"spacegroup": 121
}
]
}