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{
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{
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"structure_string": "Y6 Cu2 Sn2 S14\n1.0\n4.870791 -8.436457 0.000000\n4.870791 8.436457 -0.000000\n0.000000 0.000000 6.234612\nY Cu Sn S\n6 2 2 14\ndirect\n0.848189 0.639953 0.125680 Y\n0.208235 0.848189 0.625679 Y\n0.791765 0.151810 0.125680 Y\n0.151811 0.360047 0.625679 Y\n0.639953 0.791765 0.625679 Y\n0.360047 0.208235 0.125680 Y\n0.000000 0.000000 0.011361 Cu\n0.000000 0.000000 0.511361 Cu\n0.666667 0.333333 0.689177 Sn\n0.333333 0.666667 0.189177 Sn\n0.883503 0.736622 0.547450 S\n0.146881 0.883503 0.047450 S\n0.116497 0.263378 0.047450 S\n0.853119 0.116497 0.547450 S\n0.080717 0.560506 0.371993 S\n0.560506 0.479789 0.871993 S\n0.666667 0.333333 0.303894 S\n0.479789 0.919283 0.371993 S\n0.439494 0.520211 0.371993 S\n0.919283 0.439494 0.871993 S\n0.263378 0.146881 0.547450 S\n0.333333 0.666667 0.803894 S\n0.520211 0.080717 0.871993 S\n0.736622 0.853119 0.047450 S\n",
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{
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"structure_string": "K10 P4 Au2\n1.0\n2.808678 -4.864773 -0.000000\n2.808678 4.864773 0.000000\n-0.000000 0.000000 18.755308\nK P Au\n10 4 2\ndirect\n0.000000 0.000000 0.853854 K\n0.000000 0.000000 0.646146 K\n0.333334 0.666667 0.750000 K\n0.000000 0.000000 0.353854 K\n0.333334 0.666667 0.549150 K\n0.666667 0.333334 0.250000 K\n0.666667 0.333334 0.450850 K\n0.666667 0.333334 0.049150 K\n0.333334 0.666667 0.950850 K\n0.000000 0.000000 0.146146 K\n0.333334 0.666667 0.121221 P\n0.666667 0.333334 0.621221 P\n0.666667 0.333334 0.878779 P\n0.333334 0.666667 0.378779 P\n0.666667 0.333334 0.750000 Au\n0.333334 0.666667 0.250000 Au\n",
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{
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"updated_at": "2022-09-04T14:36:50.103510Z",
"structure_string": "Rb2 Sn4 Br10\n1.0\n7.525534 -0.000000 -3.735451\n-1.854166 7.293541 -3.735451\n-0.033106 -0.042576 9.381592\nRb Sn Br\n2 4 10\ndirect\n0.249999 0.250000 0.500000 Rb\n0.749999 0.750000 0.499999 Rb\n0.326400 0.173600 -0.000000 Sn\n0.826400 0.326400 -0.000000 Sn\n0.673599 0.826400 -0.000000 Sn\n0.173599 0.673600 -0.000000 Sn\n0.294227 0.479003 0.273230 Br\n0.794227 0.294227 0.273230 Br\n0.705771 0.520997 0.726769 Br\n0.979002 0.794227 0.273230 Br\n0.479002 0.979003 0.273230 Br\n0.205771 0.705772 0.726769 Br\n0.020997 0.205772 0.726769 Br\n0.000000 0.000000 0.000000 Br\n0.520996 0.020997 0.726769 Br\n0.499999 0.500000 -0.000000 Br\n",
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{
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"structure_string": "Cu4 Se12 Br4\n1.0\n4.593065 0.000000 0.000000\n0.000000 7.683293 0.000000\n0.000000 0.000000 14.526057\nCu Se Br\n4 12 4\ndirect\n0.802361 0.750015 0.757524 Cu\n0.197638 0.249985 0.757524 Cu\n0.197638 0.250015 0.257524 Cu\n0.802361 0.749984 0.257524 Cu\n0.900854 0.350675 0.132849 Se\n0.099109 0.649333 0.882252 Se\n0.099109 0.850666 0.382252 Se\n0.900890 0.350666 0.882252 Se\n0.168168 0.273415 0.507555 Se\n0.900890 0.149334 0.382252 Se\n0.831831 0.773414 0.007555 Se\n0.168168 0.226585 0.007555 Se\n0.831831 0.726585 0.507555 Se\n0.099145 0.850675 0.632849 Se\n0.900854 0.149324 0.632849 Se\n0.099145 0.649324 0.132849 Se\n0.499999 0.000000 0.192925 Br\n0.499999 0.500000 0.322215 Br\n0.499999 0.000000 0.822215 Br\n0.499999 0.500000 0.692925 Br\n",
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{
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"structure_string": "H4 C4 S6 N4 O12 F12\n1.0\n4.498876 2.735359 -0.397730\n-4.498876 2.735359 0.397730\n-0.030231 0.000000 20.831472\nH C S N O F\n4 4 6 4 12 12\ndirect\n0.042209 0.410658 0.798560 H\n0.410658 0.042209 0.701440 H\n0.957791 0.589342 0.201440 H\n0.589342 0.957791 0.298560 H\n0.320340 0.227701 0.930702 C\n0.227702 0.320340 0.569298 C\n0.679660 0.772299 0.069298 C\n0.772299 0.679660 0.430702 C\n0.568808 0.568808 0.250000 S\n0.431192 0.431192 0.750000 S\n0.951663 0.899791 0.357099 S\n0.048337 0.100209 0.642901 S\n0.100209 0.048337 0.857099 S\n0.899791 0.951663 0.142901 S\n0.179032 0.319106 0.803438 N\n0.319106 0.179032 0.696562 N\n0.820968 0.680895 0.196562 N\n0.680895 0.820968 0.303438 N\n0.128830 0.785268 0.337121 O\n0.571377 0.319244 0.280272 O\n0.319244 0.571377 0.219728 O\n0.428623 0.680756 0.719728 O\n0.680756 0.428623 0.780272 O\n0.785268 0.128830 0.162879 O\n0.190745 0.052525 0.127945 O\n0.214733 0.871170 0.837121 O\n0.052526 0.190745 0.372055 O\n0.947475 0.809255 0.627945 O\n0.809255 0.947475 0.872055 O\n0.871170 0.214732 0.662879 O\n0.346347 0.600402 0.579491 F\n0.600402 0.346346 0.920509 F\n0.976325 0.744369 0.478418 F\n0.744369 0.976325 0.021581 F\n0.023676 0.255631 0.521581 F\n0.570525 0.748540 0.446923 F\n0.748540 0.570524 0.053077 F\n0.429476 0.251460 0.553077 F\n0.251460 0.429476 0.946923 F\n0.399598 0.653654 0.079491 F\n0.255631 0.023676 0.978418 F\n0.653654 0.399598 0.420509 F\n",
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{
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"created_at": "2022-09-04T14:37:03.941223Z",
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"structure_string": "Cu4 Se12 Br4\n1.0\n4.597282 0.000000 0.000000\n0.000000 7.680839 0.000000\n0.000000 0.000000 14.525178\nCu Se Br\n4 12 4\ndirect\n0.802047 0.749995 0.757526 Cu\n0.197953 0.250005 0.757526 Cu\n0.197953 0.249995 0.257526 Cu\n0.802047 0.750005 0.257526 Cu\n0.901194 0.350564 0.132862 Se\n0.098762 0.649447 0.882247 Se\n0.098762 0.850554 0.382247 Se\n0.901238 0.350553 0.882247 Se\n0.168524 0.273376 0.507560 Se\n0.901238 0.149447 0.382247 Se\n0.831475 0.773377 0.007560 Se\n0.168524 0.226624 0.007560 Se\n0.831475 0.726624 0.507560 Se\n0.098805 0.850565 0.632862 Se\n0.901194 0.149436 0.632862 Se\n0.098805 0.649436 0.132862 Se\n0.500000 0.000000 0.192900 Br\n0.500000 0.500000 0.322210 Br\n0.500000 0.000000 0.822210 Br\n0.500000 0.500000 0.692900 Br\n",
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{
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"structure_string": "Sm4 Te8 O22\n1.0\n5.139819 -0.000000 0.848620\n2.455017 6.267761 1.120179\n0.011621 -0.050536 15.919036\nSm Te O\n4 8 22\ndirect\n0.636990 0.700395 0.536814 Sm\n0.125801 0.200396 0.036814 Sm\n0.874200 0.799604 0.963186 Sm\n0.363011 0.299604 0.463186 Sm\n0.649622 0.043343 0.202545 Te\n0.895511 0.456656 0.297455 Te\n0.350379 0.956656 0.797455 Te\n0.104490 0.543343 0.702545 Te\n0.347167 0.617857 0.128727 Te\n0.652834 0.382143 0.871273 Te\n0.906250 0.117856 0.628727 Te\n0.093751 0.882143 0.371273 Te\n0.166975 0.528698 0.055721 O\n0.187849 0.129752 0.369907 O\n0.687508 0.370248 0.130093 O\n0.833026 0.471301 0.944279 O\n0.248606 0.028697 0.555722 O\n0.362291 0.249999 0.750000 O\n0.114575 0.048006 0.901178 O\n0.936240 0.548007 0.401178 O\n0.885426 0.951993 0.098822 O\n0.312493 0.629751 0.869907 O\n0.812152 0.870248 0.630094 O\n0.590216 0.370695 0.328191 O\n0.289104 0.129304 0.171809 O\n0.409785 0.629304 0.671809 O\n0.710897 0.870695 0.828192 O\n0.454146 0.813916 0.046024 O\n0.314088 0.686083 0.453976 O\n0.545854 0.186083 0.953977 O\n0.685913 0.313916 0.546024 O\n0.637709 0.750000 0.250000 O\n0.063760 0.451993 0.598823 O\n0.751395 0.971302 0.444279 O\n",
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{
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"created_at": "2022-09-04T14:38:41.189579Z",
"updated_at": "2022-09-04T14:38:41.189603Z",
"structure_string": "La8 In4 Si8\n1.0\n4.411190 0.000000 0.000000\n0.000000 7.742543 0.000000\n-0.000000 0.000000 15.023204\nLa In Si\n8 4 8\ndirect\n0.500000 0.751103 0.034997 La\n0.500000 0.248896 0.965003 La\n0.500000 0.251103 0.465003 La\n0.500000 0.748896 0.534997 La\n0.500000 0.612912 0.282322 La\n0.500000 0.387087 0.717678 La\n0.500000 0.112913 0.217678 La\n0.500000 0.887087 0.782322 La\n-0.000000 0.563616 0.877486 In\n-0.000000 0.436383 0.122513 In\n-0.000000 0.063617 0.622513 In\n-0.000000 0.936383 0.377487 In\n-0.000000 0.551935 0.424640 Si\n-0.000000 0.448064 0.575359 Si\n-0.000000 0.051936 0.075360 Si\n-0.000000 0.948064 0.924640 Si\n-0.000000 0.824950 0.184388 Si\n-0.000000 0.175050 0.815612 Si\n-0.000000 0.324950 0.315612 Si\n-0.000000 0.675050 0.684387 Si\n",
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"created_at": "2022-09-04T14:35:43.291588Z",
"updated_at": "2022-09-04T14:35:43.291613Z",
"structure_string": "Ta2 Te4 Cl12\n1.0\n6.394025 -0.339369 -0.007162\n0.375942 7.518115 0.034682\n2.479977 1.839392 10.652916\nTa Te Cl\n2 4 12\ndirect\n0.786231 0.328994 0.810463 Ta\n0.213770 0.671005 0.189537 Ta\n0.257436 0.153860 0.494545 Te\n0.742565 0.846139 0.505456 Te\n0.380501 0.903803 0.674221 Te\n0.619500 0.096196 0.325780 Te\n0.446998 0.188744 0.893394 Cl\n0.553003 0.811255 0.106607 Cl\n0.720130 0.366860 0.602478 Cl\n0.279871 0.633139 0.397522 Cl\n0.864210 0.542377 0.281195 Cl\n0.920865 0.036059 0.780772 Cl\n0.079135 0.963940 0.219229 Cl\n0.343728 0.380437 0.173061 Cl\n0.131689 0.711492 -0.008117 Cl\n0.868311 0.288507 0.008117 Cl\n0.135791 0.457622 0.718805 Cl\n0.656273 0.619561 0.826939 Cl\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ta",
"Te",
"Cl"
],
"chemical_system": "Cl-Ta-Te",
"density": 4.199447361392305,
"density_atomic": 0.03507766014747016,
"volume": 513.1471119888304,
"volume_molar": 17.16802299435678,
"formula_full": "Ta2 Te4 Cl12",
"formula_reduced": "Ta(TeCl3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 1.089524348703704,
"spacegroup": 2
},
{
"id": "jvasp-29542",
"created_at": "2022-09-04T14:38:01.546528Z",
"updated_at": "2022-09-04T14:38:01.546553Z",
"structure_string": "Pb4 I8\n1.0\n4.585933 0.000000 -0.000000\n-2.292966 3.971535 0.000000\n0.000000 -0.000000 28.176453\nPb I\n4 8\ndirect\n0.333333 0.666668 0.750176 Pb\n0.333333 0.666668 -0.000181 Pb\n0.666667 0.333333 0.250176 Pb\n0.666667 0.333333 0.499819 Pb\n0.333333 0.666668 0.182916 I\n0.000000 0.000000 0.817471 I\n0.000000 0.000000 0.067093 I\n0.666667 0.333333 0.932525 I\n0.666667 0.333333 0.682916 I\n0.000000 0.000000 0.317471 I\n0.333333 0.666668 0.432525 I\n0.000000 0.000000 0.567093 I\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Pb",
"I"
],
"chemical_system": "I-Pb",
"density": 5.966862300849664,
"density_atomic": 0.023383462813327607,
"volume": 513.1831882983771,
"volume_molar": 25.7538449633201,
"formula_full": "Pb4 I8",
"formula_reduced": "PbI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0001099999999999,
"spacegroup": 186
}
]
}