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"structure_string": "K2 Sn2 P2 C2 O14\n1.0\n0.000000 5.031248 -0.450114\n6.529754 0.000000 0.000000\n0.000000 0.576698 -9.586142\nK Sn P C O\n2 2 2 2 14\ndirect\n0.914792 0.649640 0.147400 K\n0.085209 0.149641 0.852600 K\n0.268707 0.229500 0.342992 Sn\n0.731294 0.729500 0.657007 Sn\n0.306238 0.732123 0.431608 P\n0.693763 0.232123 0.568392 P\n0.464857 0.241024 0.083212 C\n0.535143 0.741023 0.916788 C\n0.389737 0.743136 0.811071 O\n0.744700 0.416320 0.660524 O\n0.746832 0.045446 0.657721 O\n0.127363 0.734646 0.576174 O\n0.398664 0.230228 0.538270 O\n0.601336 0.730228 0.461729 O\n0.610263 0.243137 0.188928 O\n0.253169 0.545445 0.342278 O\n0.255301 0.916319 0.339476 O\n0.798976 0.739424 0.870105 O\n0.201025 0.239424 0.129894 O\n0.438114 0.740660 0.043087 O\n0.872638 0.234647 0.423825 O\n0.561886 0.240660 -0.043088 O\n",
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"structure_string": "V4 P4 O14\n1.0\n5.341055 -0.016739 -0.633929\n1.445846 5.141662 0.633935\n0.001687 -0.002223 8.947101\nV P O\n4 4 14\ndirect\n0.312033 0.312033 0.750000 V\n0.687967 0.687967 0.250000 V\n0.312030 0.312030 0.250000 V\n0.687971 0.687970 0.749999 V\n0.220126 0.779875 0.455323 P\n0.220127 0.779876 0.955323 P\n0.779873 0.220124 0.044676 P\n0.779874 0.220125 0.544676 P\n0.616243 0.081462 0.636434 O\n0.616240 0.081459 0.136432 O\n0.081462 0.616243 0.863565 O\n0.081459 0.616240 0.363568 O\n0.383761 0.918541 0.863568 O\n0.383757 0.918538 0.363565 O\n0.371815 0.628184 0.108866 O\n0.628185 0.371815 0.391133 O\n0.371816 0.628185 0.608866 O\n0.918539 0.383757 0.136434 O\n0.000000 0.000000 0.500000 O\n0.000000 -0.000000 -0.000000 O\n0.628185 0.371816 0.891133 O\n0.918541 0.383760 0.636432 O\n",
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{
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"updated_at": "2022-09-04T14:38:31.336530Z",
"structure_string": "Ce4 Dy4 O14\n1.0\n3.061778 -0.000000 2.165005\n-0.152909 7.753625 13.206271\n-0.152909 0.000000 13.206271\nCe Dy O\n4 4 14\ndirect\n0.989492 0.000000 0.005253 Ce\n0.010508 0.500000 0.994746 Ce\n-0.000000 0.250000 0.500000 Ce\n-0.000000 0.750000 -0.000000 Ce\n0.961977 0.000000 0.519011 Dy\n-0.000000 0.250000 -0.000000 Dy\n0.038023 0.500000 0.480988 Dy\n-0.000000 0.750000 0.500000 Dy\n0.751034 0.292096 0.832387 O\n0.248966 0.792096 0.583421 O\n0.751034 0.707905 0.416578 O\n0.732001 0.000000 0.884000 O\n0.745617 0.500000 0.377191 O\n0.254300 0.760746 0.112103 O\n0.254383 0.000000 0.622808 O\n0.745700 0.260746 0.366404 O\n0.267999 0.500000 0.116000 O\n0.785031 0.500000 0.857484 O\n0.248966 0.207904 0.167613 O\n0.214970 0.000000 0.142515 O\n0.254300 0.239254 0.633595 O\n0.745699 0.739255 0.887895 O\n",
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{
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"updated_at": "2022-09-04T14:38:31.547431Z",
"structure_string": "Na12 Co2 Se8\n1.0\n4.626511 -8.013352 -0.000000\n4.626511 8.013352 0.000000\n-0.000000 -0.000000 7.126032\nNa Co Se\n12 2 8\ndirect\n0.294984 0.147492 0.466727 Na\n0.943536 0.471768 0.141369 Na\n0.471768 0.943536 0.641369 Na\n0.528232 0.056464 0.141369 Na\n0.528232 0.471768 0.141369 Na\n0.056464 0.528232 0.641369 Na\n0.471768 0.528232 0.641369 Na\n0.852508 0.147492 0.466727 Na\n0.852508 0.705016 0.466727 Na\n0.147492 0.294984 0.966727 Na\n0.147492 0.852508 0.966727 Na\n0.705016 0.852508 0.966727 Na\n0.666667 0.333333 0.756405 Co\n0.333333 0.666667 0.256405 Co\n0.811311 0.188689 0.865305 Se\n0.666667 0.333333 0.414690 Se\n0.333333 0.666667 0.914690 Se\n0.377377 0.188689 0.865305 Se\n0.188689 0.811311 0.365306 Se\n0.188689 0.377377 0.365306 Se\n0.811311 0.622623 0.865305 Se\n0.622623 0.811311 0.365306 Se\n",
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{
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"created_at": "2022-09-04T14:38:39.333251Z",
"updated_at": "2022-09-04T14:38:39.333278Z",
"structure_string": "Mn2 V4 Te2 O14\n1.0\n6.166377 0.001237 -2.647453\n-3.379283 5.973690 -0.515912\n-0.031891 -0.011196 7.761073\nMn V Te O\n2 4 2 14\ndirect\n0.444523 0.066152 0.176584 Mn\n0.555478 0.933848 0.823416 Mn\n0.025710 0.887081 0.670690 V\n0.509551 0.564347 0.322995 V\n0.490450 0.435652 0.677006 V\n0.974291 0.112918 0.329310 V\n0.053677 0.683928 0.280709 Te\n0.946324 0.316071 0.719292 Te\n0.783329 0.222762 0.439103 O\n0.549424 0.641019 0.853686 O\n0.264857 0.413056 0.412811 O\n0.851371 0.015368 0.751626 O\n0.745907 0.097424 0.110344 O\n0.822562 0.814909 0.363885 O\n0.177439 0.185090 0.636115 O\n0.216672 0.777238 0.560898 O\n0.348668 0.741130 0.243965 O\n0.254094 0.902576 0.889656 O\n0.450577 0.358981 0.146315 O\n0.148630 0.984632 0.248374 O\n0.651333 0.258870 0.756036 O\n0.735144 0.586943 0.587190 O\n",
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{
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"updated_at": "2022-09-04T14:38:31.929100Z",
"structure_string": "Cd4 Sb4 O14\n1.0\n6.348822 -0.000000 3.657132\n2.171740 6.052972 3.569215\n-0.008922 0.005687 7.354869\nCd Sb O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.500000 0.000000 -0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.597412 0.664950 0.140226 O\n0.402588 0.335051 0.859775 O\n0.902588 0.359775 0.835050 O\n0.325396 0.320181 0.444463 O\n0.250000 0.901590 0.598410 O\n0.590041 0.055537 0.179819 O\n0.825396 0.944463 0.820182 O\n0.909958 0.320181 0.444463 O\n0.674604 0.679819 0.555537 O\n0.409958 0.944463 0.820182 O\n0.174604 0.055537 0.179819 O\n0.090042 0.679819 0.555537 O\n0.750000 0.098410 0.401590 O\n0.097412 0.640225 0.164950 O\n",
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"structure_string": "Ba6 Cu4 Cl4 O8\n1.0\n6.033761 0.000000 0.000000\n0.000000 6.604266 -0.000000\n0.000000 0.000000 10.676687\nBa Cu Cl O\n6 4 4 8\ndirect\n0.500000 0.750000 0.449530 Ba\n0.000000 0.750000 0.211363 Ba\n0.000000 0.250000 0.788637 Ba\n0.500000 0.250000 0.550470 Ba\n0.500000 0.250000 0.200396 Ba\n0.500000 0.750000 0.799604 Ba\n0.000000 0.250000 0.331567 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.750000 0.668434 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.250000 0.085186 Cl\n0.500000 0.750000 0.115838 Cl\n0.000000 0.750000 0.914814 Cl\n0.500000 0.250000 0.884162 Cl\n0.776852 0.030432 0.360494 O\n0.223147 0.469568 0.360494 O\n0.223147 0.030432 0.360494 O\n0.776852 0.969569 0.639506 O\n0.223147 0.969569 0.639506 O\n0.776852 0.469568 0.360494 O\n0.223147 0.530432 0.639506 O\n0.776852 0.530432 0.639506 O\n",
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{
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"created_at": "2022-09-04T14:38:42.703818Z",
"updated_at": "2022-09-04T14:38:42.703832Z",
"structure_string": "Er14 Te4 Au4\n1.0\n8.930016 0.008684 2.225525\n8.040275 3.885775 2.225525\n-0.003912 -0.000898 17.030755\nEr Te Au\n14 4 4\ndirect\n0.001351 0.001350 0.666345 Er\n0.000000 0.000000 0.000000 Er\n0.500001 0.499999 0.500000 Er\n0.221431 0.221429 0.194037 Er\n0.425256 0.425253 0.171775 Er\n0.574747 0.574744 0.828226 Er\n0.662378 0.662375 0.018441 Er\n0.778572 0.778568 0.805964 Er\n0.810224 0.810220 0.319666 Er\n0.189779 0.189777 0.680335 Er\n0.823969 0.823965 0.531425 Er\n0.176034 0.176032 0.468575 Er\n0.998652 0.998647 0.333656 Er\n0.337625 0.337622 0.981560 Er\n0.066129 0.066129 0.150368 Te\n0.933874 0.933868 0.849633 Te\n0.365629 0.365627 0.662741 Te\n0.634373 0.634370 0.337260 Te\n0.381604 0.381602 0.399929 Au\n0.169911 0.169909 0.889359 Au\n0.830092 0.830088 0.110642 Au\n0.618399 0.618395 0.600072 Au\n",
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"structure_string": "K4 Ge4 Pb2 S12\n1.0\n8.546502 -0.006100 -0.046185\n-3.515192 7.790132 -0.046185\n-0.000408 -0.000631 8.941315\nK Ge Pb S\n4 4 2 12\ndirect\n0.457949 0.735721 0.517154 K\n0.542051 0.264279 0.482847 K\n0.264278 0.542051 0.982847 K\n0.735721 0.457949 0.017154 K\n0.342605 0.025495 0.061866 Ge\n0.657395 0.974505 0.938134 Ge\n0.974505 0.657395 0.438134 Ge\n0.025494 0.342605 0.561866 Ge\n0.981005 0.018995 0.250000 Pb\n0.018995 0.981005 0.750000 Pb\n0.918156 0.523187 0.667629 S\n0.523187 0.918156 0.167629 S\n0.083821 0.816986 0.039030 S\n0.916178 0.183014 0.960971 S\n0.816985 0.083821 0.539029 S\n0.258536 0.347505 0.668232 S\n0.081844 0.476813 0.332372 S\n0.652495 0.741464 0.831768 S\n0.476813 0.081844 0.832371 S\n0.183014 0.916179 0.460971 S\n0.741464 0.652495 0.331768 S\n0.347505 0.258536 0.168233 S\n",
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"created_at": "2022-09-04T14:38:32.810455Z",
"updated_at": "2022-09-04T14:38:32.810488Z",
"structure_string": "Sm8 Br12 O2\n1.0\n4.698096 -8.137341 0.000000\n4.698096 8.137341 -0.000000\n0.000000 -0.000000 7.642166\nSm Br O\n8 12 2\ndirect\n0.195927 0.391855 -0.002561 Sm\n0.195928 0.804073 -0.002561 Sm\n0.804073 0.195928 0.497439 Sm\n0.666667 0.333333 0.828379 Sm\n0.804073 0.608145 0.497439 Sm\n0.391855 0.195927 0.497439 Sm\n0.333333 0.666667 0.328378 Sm\n0.608145 0.804073 -0.002561 Sm\n0.521898 0.043795 0.192293 Br\n0.478102 0.521898 0.692293 Br\n0.865310 0.730619 0.877709 Br\n0.730619 0.865310 0.377709 Br\n0.478103 0.956205 0.692293 Br\n0.865309 0.134691 0.877709 Br\n0.134691 0.269382 0.377709 Br\n0.134691 0.865309 0.377709 Br\n0.521898 0.478102 0.192293 Br\n0.043795 0.521898 0.692293 Br\n0.269382 0.134691 0.877709 Br\n0.956205 0.478103 0.192293 Br\n0.666667 0.333333 0.514490 O\n0.333333 0.666667 0.014490 O\n",
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"structure_string": "Ba2 H8 O12\n1.0\n6.029566 -0.278567 0.124553\n-0.722046 5.989117 -0.026641\n-0.195366 -0.619690 6.553959\nBa H O\n2 8 12\ndirect\n0.145465 0.809812 0.259600 Ba\n0.876915 0.206802 0.816626 Ba\n0.905733 0.660367 0.709077 H\n0.638567 0.056873 0.227247 H\n0.637712 0.728185 0.991160 H\n0.540666 0.126272 0.519181 H\n0.374660 0.304991 0.089816 H\n0.669474 0.657596 0.434910 H\n0.074648 0.356381 0.387695 H\n0.345271 0.964552 0.786505 H\n0.545783 0.109079 0.105893 O\n0.871367 0.541731 0.545586 O\n0.568135 0.770055 0.418484 O\n0.243972 0.387879 0.084215 O\n0.440454 0.210169 0.611215 O\n0.939162 0.759982 0.875939 O\n0.731535 0.983323 0.407786 O\n0.068822 0.236199 0.188972 O\n0.264373 0.026287 0.667795 O\n0.094516 0.465928 0.526853 O\n0.764248 0.631453 -0.002053 O\n0.478718 0.900499 0.962709 O\n",
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"created_at": "2022-09-04T14:38:32.852624Z",
"updated_at": "2022-09-04T14:38:32.852636Z",
"structure_string": "In10 S10 Cl2\n1.0\n0.000000 9.032580 -0.029589\n3.973750 0.000000 0.000000\n0.000000 -1.006989 -15.080378\nIn S Cl\n10 10 2\ndirect\n0.658682 0.250000 0.446122 In\n0.341318 0.750000 0.553878 In\n0.134731 0.250000 0.063446 In\n0.865269 0.750000 0.936554 In\n0.956348 0.750000 0.354224 In\n0.043652 0.250000 0.645776 In\n0.237836 0.750000 0.290606 In\n0.762164 0.250000 0.709394 In\n0.620073 0.750000 0.155437 In\n0.379927 0.250000 0.844563 In\n0.208239 0.750000 0.704342 S\n0.791761 0.250000 0.295658 S\n0.034481 0.250000 0.898324 S\n0.965519 0.750000 0.101676 S\n0.678066 0.750000 0.802197 S\n0.467759 0.750000 0.399401 S\n0.165180 0.250000 0.498126 S\n0.834820 0.750000 0.501875 S\n0.532240 0.250000 0.600599 S\n0.321934 0.250000 0.197803 S\n0.329814 0.750000 0.004017 Cl\n0.670186 0.250000 0.995983 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"In",
"S",
"Cl"
],
"chemical_system": "Cl-In-S",
"density": 4.722541558733324,
"density_atomic": 0.04063526607628462,
"volume": 541.401647492584,
"volume_molar": 14.819986040437463,
"formula_full": "In10 S10 Cl2",
"formula_reduced": "In5S5Cl",
"formula_anonymous": "AB5C5",
"energy_above_hull": 0.721332174318182,
"spacegroup": 11
}
]
}