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{
"id": "oqmd-35987",
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{
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"structure_string": "Ca30 Sb30\n1.0\n8.675545 -8.752320 0.000000\n8.675545 8.752320 0.000000\n0.000000 0.000000 11.661969\nCa Sb\n30 30\ndirect\n0.266244 0.061668 0.000000 Ca\n0.576617 0.219575 0.000000 Ca\n0.061668 0.266244 0.000000 Ca\n0.780425 0.423383 0.000000 Ca\n0.219575 0.576617 0.000000 Ca\n0.938332 0.733756 0.000000 Ca\n0.423383 0.780425 0.000000 Ca\n0.733756 0.938332 0.000000 Ca\n0.429170 0.231784 0.260819 Ca\n0.231784 0.429170 0.260819 Ca\n0.768216 0.570830 0.260819 Ca\n0.570830 0.768216 0.260819 Ca\n0.000000 0.000000 0.299811 Ca\n0.682000 0.053165 0.325136 Ca\n0.946835 0.318000 0.325136 Ca\n0.053165 0.682000 0.325136 Ca\n0.318000 0.946835 0.325136 Ca\n0.200419 0.200419 0.500000 Ca\n0.660671 0.339329 0.500000 Ca\n0.339329 0.660671 0.500000 Ca\n0.799581 0.799581 0.500000 Ca\n0.682000 0.053165 0.674864 Ca\n0.946835 0.318000 0.674864 Ca\n0.053165 0.682000 0.674864 Ca\n0.318000 0.946835 0.674864 Ca\n0.000000 0.000000 0.700189 Ca\n0.429170 0.231784 0.739181 Ca\n0.231784 0.429170 0.739181 Ca\n0.768216 0.570830 0.739181 Ca\n0.570830 0.768216 0.739181 Ca\n0.000000 0.000000 0.000000 Sb\n0.325754 0.325754 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.674246 0.674246 0.000000 Sb\n0.840949 0.159051 0.126622 Sb\n0.159051 0.840949 0.126622 Sb\n0.500000 0.000000 0.136947 Sb\n0.000000 0.500000 0.136947 Sb\n0.679288 0.320712 0.229535 Sb\n0.320712 0.679288 0.229535 Sb\n0.176428 0.176428 0.241079 Sb\n0.823572 0.823572 0.241079 Sb\n0.500000 0.500000 0.258162 Sb\n0.469187 0.116514 0.500000 Sb\n0.867411 0.132589 0.500000 Sb\n0.390850 0.390850 0.500000 Sb\n0.116514 0.469187 0.500000 Sb\n0.883486 0.530813 0.500000 Sb\n0.609150 0.609150 0.500000 Sb\n0.132589 0.867411 0.500000 Sb\n0.530813 0.883486 0.500000 Sb\n0.500000 0.500000 0.741838 Sb\n0.176428 0.176428 0.758921 Sb\n0.823572 0.823572 0.758921 Sb\n0.679288 0.320712 0.770465 Sb\n0.320712 0.679288 0.770465 Sb\n0.500000 0.000000 0.863053 Sb\n0.000000 0.500000 0.863053 Sb\n0.840949 0.159051 0.873378 Sb\n0.159051 0.840949 0.873378 Sb\n",
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{
"id": "oqmd-17594",
"created_at": "2022-09-04T14:49:12.115651Z",
"updated_at": "2022-09-04T14:49:12.115672Z",
"structure_string": "Li88 Pb20\n1.0\n0.000000 9.600587 9.600587\n9.600587 0.000000 9.600587\n9.600587 9.600587 0.000000\nLi Pb\n88 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.312019 0.009965 0.009965 Li\n0.009965 0.312019 0.009965 Li\n0.668051 0.009965 0.009965 Li\n0.009965 0.668051 0.009965 Li\n0.668050 0.312019 0.009966 Li\n0.312019 0.668050 0.009966 Li\n0.327420 0.327420 0.017741 Li\n0.756368 0.415454 0.071811 Li\n0.415454 0.756368 0.071811 Li\n0.756367 0.756367 0.071811 Li\n0.073256 0.073256 0.073256 Li\n0.780233 0.073256 0.073256 Li\n0.073256 0.780233 0.073256 Li\n0.166508 0.166508 0.166508 Li\n0.500476 0.166508 0.166508 Li\n0.166508 0.500476 0.166508 Li\n0.507786 0.507786 0.170220 Li\n0.814208 0.507786 0.170221 Li\n0.507786 0.814208 0.170221 Li\n0.827469 0.172532 0.172532 Li\n0.172532 0.827469 0.172532 Li\n0.827469 0.827469 0.172532 Li\n0.250000 0.250000 0.250000 Li\n0.563104 0.255731 0.255731 Li\n0.925435 0.255731 0.255731 Li\n0.255731 0.563104 0.255731 Li\n0.255731 0.925435 0.255731 Li\n0.925434 0.563103 0.255731 Li\n0.563103 0.925434 0.255731 Li\n0.580760 0.580760 0.257721 Li\n0.668050 0.009966 0.312019 Li\n0.009966 0.668050 0.312019 Li\n0.009965 0.009965 0.312019 Li\n0.327420 0.017741 0.327420 Li\n0.017741 0.327420 0.327420 Li\n0.327420 0.327420 0.327420 Li\n0.756368 0.071811 0.415454 Li\n0.071811 0.756368 0.415454 Li\n0.756367 0.756367 0.415455 Li\n0.419161 0.419161 0.419161 Li\n0.742518 0.419161 0.419161 Li\n0.419161 0.742518 0.419161 Li\n0.500000 0.500000 0.500000 Li\n0.166508 0.166508 0.500476 Li\n0.814208 0.170221 0.507786 Li\n0.170221 0.814208 0.507786 Li\n0.507786 0.170220 0.507786 Li\n0.170220 0.507786 0.507786 Li\n0.814207 0.507786 0.507786 Li\n0.507786 0.814207 0.507786 Li\n0.825806 0.825806 0.522580 Li\n0.925434 0.255731 0.563103 Li\n0.255731 0.925434 0.563103 Li\n0.255731 0.255731 0.563104 Li\n0.921952 0.578047 0.578047 Li\n0.578047 0.921952 0.578047 Li\n0.921952 0.921952 0.578047 Li\n0.580760 0.257721 0.580760 Li\n0.257721 0.580760 0.580760 Li\n0.580760 0.580760 0.580760 Li\n0.312019 0.009966 0.668050 Li\n0.009966 0.312019 0.668050 Li\n0.009965 0.009965 0.668051 Li\n0.419161 0.419161 0.742518 Li\n0.750000 0.750000 0.750000 Li\n0.756367 0.415455 0.756367 Li\n0.415455 0.756367 0.756367 Li\n0.756367 0.071811 0.756367 Li\n0.071811 0.756367 0.756367 Li\n0.415454 0.071811 0.756368 Li\n0.071811 0.415454 0.756368 Li\n0.073256 0.073256 0.780233 Li\n0.507786 0.507786 0.814207 Li\n0.507786 0.170221 0.814208 Li\n0.170221 0.507786 0.814208 Li\n0.825806 0.522580 0.825806 Li\n0.522580 0.825806 0.825806 Li\n0.825806 0.825806 0.825806 Li\n0.172532 0.172532 0.827469 Li\n0.827469 0.172532 0.827469 Li\n0.172532 0.827469 0.827469 Li\n0.578047 0.578047 0.921952 Li\n0.921952 0.578047 0.921952 Li\n0.578047 0.921952 0.921952 Li\n0.563103 0.255731 0.925434 Li\n0.255731 0.563103 0.925434 Li\n0.255731 0.255731 0.925435 Li\n0.666417 0.666417 0.000749 Pb\n0.425498 0.425498 0.074501 Pb\n0.425498 0.074502 0.074502 Pb\n0.074502 0.425498 0.074502 Pb\n0.912025 0.912025 0.263925 Pb\n0.675308 0.324692 0.324692 Pb\n0.324692 0.675308 0.324692 Pb\n0.675308 0.675308 0.324692 Pb\n0.074502 0.074502 0.425498 Pb\n0.425498 0.074501 0.425498 Pb\n0.074501 0.425498 0.425498 Pb\n0.666417 0.000749 0.666417 Pb\n0.000749 0.666417 0.666417 Pb\n0.666417 0.666417 0.666417 Pb\n0.324692 0.324692 0.675308 Pb\n0.675308 0.324692 0.675308 Pb\n0.324692 0.675308 0.675308 Pb\n0.912025 0.263925 0.912025 Pb\n0.263925 0.912025 0.912025 Pb\n0.912025 0.912025 0.912025 Pb\n",
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{
"id": "oqmd-59005",
"created_at": "2022-09-04T15:21:22.838246Z",
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"structure_string": "Cs12 Cu8 I20\n1.0\n14.541368 0.000000 0.000000\n0.000000 10.324869 0.000000\n0.000000 0.000000 11.785459\nCs Cu I\n12 8 20\ndirect\n0.176005 0.446649 0.012274 Cs\n0.323995 0.946649 0.012274 Cs\n0.952003 0.093435 0.250000 Cs\n0.547997 0.593435 0.250000 Cs\n0.176005 0.446649 0.487726 Cs\n0.323995 0.946649 0.487726 Cs\n0.676004 0.053351 0.512274 Cs\n0.823995 0.553351 0.512274 Cs\n0.452002 0.406565 0.750000 Cs\n0.047998 0.906565 0.750000 Cs\n0.676004 0.053351 0.987727 Cs\n0.823995 0.553351 0.987727 Cs\n0.545210 0.215056 0.250000 Cu\n0.374406 0.236969 0.250000 Cu\n0.954790 0.715056 0.250000 Cu\n0.125594 0.736968 0.250000 Cu\n0.874406 0.263031 0.750000 Cu\n0.045210 0.284944 0.750000 Cu\n0.625594 0.763031 0.750000 Cu\n0.454790 0.784945 0.750000 Cu\n0.449386 0.308601 0.061709 I\n0.050614 0.808601 0.061709 I\n0.209264 0.160582 0.250000 I\n0.712205 0.297315 0.250000 I\n0.987844 0.466594 0.250000 I\n0.290735 0.660582 0.250000 I\n0.787795 0.797316 0.250000 I\n0.512156 0.966593 0.250000 I\n0.449386 0.308601 0.438291 I\n0.050614 0.808601 0.438291 I\n0.949385 0.191399 0.561709 I\n0.550615 0.691399 0.561709 I\n0.487844 0.033407 0.750000 I\n0.212206 0.202684 0.750000 I\n0.709265 0.339418 0.750000 I\n0.012156 0.533406 0.750000 I\n0.287795 0.702685 0.750000 I\n0.790735 0.839418 0.750000 I\n0.949385 0.191399 0.938291 I\n0.550615 0.691399 0.938291 I\n",
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{
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"structure_string": "Cs16 Ga8 Sb16\n1.0\n18.289653 0.000000 0.000000\n0.000000 11.339573 0.000000\n0.000000 0.000000 8.513751\nCs Ga Sb\n16 8 16\ndirect\n0.127923 0.032880 0.123854 Cs\n0.127923 0.467121 0.123854 Cs\n0.363849 0.552477 0.130137 Cs\n0.363849 0.947523 0.130137 Cs\n0.863849 0.552477 0.369864 Cs\n0.863849 0.947523 0.369864 Cs\n0.627923 0.032880 0.376147 Cs\n0.627923 0.467121 0.376147 Cs\n0.372076 0.532880 0.623853 Cs\n0.372076 0.967120 0.623853 Cs\n0.136151 0.052476 0.630136 Cs\n0.136151 0.447524 0.630136 Cs\n0.636151 0.052476 0.869865 Cs\n0.636151 0.447524 0.869865 Cs\n0.872077 0.532880 0.876146 Cs\n0.872077 0.967120 0.876146 Cs\n0.578487 0.750000 0.107747 Ga\n0.921027 0.250000 0.140654 Ga\n0.421027 0.250000 0.359346 Ga\n0.078487 0.750000 0.392252 Ga\n0.921513 0.250000 0.607747 Ga\n0.578973 0.750000 0.640654 Ga\n0.078973 0.750000 0.859346 Ga\n0.421513 0.250000 0.892253 Ga\n0.718905 0.750000 0.045045 Sb\n0.004538 0.750000 0.125241 Sb\n0.512921 0.250000 0.126396 Sb\n0.780705 0.250000 0.202223 Sb\n0.280705 0.250000 0.297776 Sb\n0.012921 0.250000 0.373604 Sb\n0.504537 0.750000 0.374758 Sb\n0.218905 0.750000 0.454956 Sb\n0.781095 0.250000 0.545044 Sb\n0.495463 0.250000 0.625241 Sb\n0.987079 0.750000 0.626396 Sb\n0.719295 0.750000 0.702224 Sb\n0.219295 0.750000 0.797776 Sb\n0.487079 0.750000 0.873604 Sb\n0.995462 0.250000 0.874759 Sb\n0.281094 0.250000 0.954956 Sb\n",
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{
"id": "oqmd-36313",
"created_at": "2022-09-04T15:33:37.710347Z",
"updated_at": "2022-09-04T15:33:37.710373Z",
"structure_string": "Sb4 S32 Cl20 O4\n1.0\n11.052819 0.000000 0.000000\n0.000000 9.247125 0.000000\n0.000000 0.000000 17.263099\nCl O S Sb\n20 4 32 4\ndirect\n0.097337 0.250001 0.026974 Cl\n0.708332 0.006553 0.033185 Cl\n0.708332 0.493447 0.033185 Cl\n0.395529 0.250001 0.097312 Cl\n0.519144 0.750001 0.100541 Cl\n0.019144 0.250001 0.399459 Cl\n0.895529 0.750001 0.402688 Cl\n0.208332 0.506553 0.466814 Cl\n0.208332 0.993448 0.466814 Cl\n0.597336 0.750001 0.473026 Cl\n0.402663 0.250001 0.526974 Cl\n0.791667 0.006553 0.533185 Cl\n0.791667 0.493447 0.533185 Cl\n0.104471 0.250001 0.597312 Cl\n0.980855 0.750001 0.600541 Cl\n0.480856 0.250001 0.899458 Cl\n0.604471 0.750001 0.902688 Cl\n0.291668 0.506553 0.966814 Cl\n0.291668 0.993448 0.966814 Cl\n0.902663 0.750001 0.973026 Cl\n0.789094 0.750001 0.141780 O\n0.289095 0.250001 0.358220 O\n0.710905 0.750001 0.641780 O\n0.210905 0.250001 0.858220 O\n0.012729 0.564878 0.121359 S\n0.012729 0.935122 0.121359 S\n0.920337 0.750001 0.170658 S\n0.777422 0.250001 0.210979 S\n0.272067 0.571446 0.218273 S\n0.272067 0.928553 0.218273 S\n0.095615 0.008619 0.218431 S\n0.095615 0.491381 0.218431 S\n0.595615 0.508619 0.281569 S\n0.595615 0.991381 0.281569 S\n0.772067 0.071446 0.281728 S\n0.772067 0.428554 0.281728 S\n0.277422 0.750001 0.289021 S\n0.420337 0.250001 0.329342 S\n0.512729 0.064879 0.378641 S\n0.512729 0.435122 0.378641 S\n0.487271 0.564878 0.621359 S\n0.487271 0.935122 0.621359 S\n0.579663 0.750001 0.670658 S\n0.722579 0.250001 0.710980 S\n0.227934 0.571446 0.718273 S\n0.227934 0.928553 0.718273 S\n0.404386 0.008619 0.718431 S\n0.404386 0.491381 0.718431 S\n0.904386 0.508619 0.781568 S\n0.904386 0.991381 0.781568 S\n0.727934 0.071446 0.781728 S\n0.727934 0.428554 0.781728 S\n0.222579 0.750001 0.789020 S\n0.079663 0.250001 0.829342 S\n0.987270 0.064879 0.878641 S\n0.987270 0.435122 0.878641 S\n0.698486 0.750001 0.025600 Sb\n0.198487 0.250001 0.474400 Sb\n0.801513 0.750001 0.525600 Sb\n0.301513 0.250001 0.974400 Sb\n",
"nsites": 60,
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"elements": [
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"density": 2.151594944172313,
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"formula_full": "Sb4 S32 Cl20 O4",
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},
{
"id": "oqmd-1277939",
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"created_at": "2022-09-04T15:45:55.155448Z",
"updated_at": "2022-09-04T15:45:55.155476Z",
"structure_string": "Li84 Cd20\n1.0\n6.765788 3.906229 11.054165\n-6.765788 3.906229 11.054165\n0.000000 -7.812459 11.054165\nCd Li\n20 84\ndirect\n0.823405 0.176623 0.176622 Cd\n0.176623 0.823405 0.176622 Cd\n0.823368 0.823368 0.176651 Cd\n0.588088 0.588088 0.235739 Cd\n0.981634 0.339465 0.339465 Cd\n0.339465 0.981634 0.339465 Cd\n0.339480 0.339480 0.339480 Cd\n0.927844 0.572120 0.572120 Cd\n0.572120 0.927844 0.572120 Cd\n0.927870 0.927870 0.572139 Cd\n0.588088 0.588088 0.588088 Cd\n0.588088 0.235739 0.588088 Cd\n0.235739 0.588088 0.588088 Cd\n0.823368 0.176651 0.823367 Cd\n0.176651 0.823368 0.823367 Cd\n0.176623 0.176623 0.823404 Cd\n0.572120 0.572120 0.927844 Cd\n0.927870 0.572139 0.927870 Cd\n0.572139 0.927870 0.927870 Cd\n0.339465 0.339465 0.981634 Cd\n0.424464 0.424464 0.075528 Li\n0.424558 0.075532 0.075533 Li\n0.075532 0.424558 0.075533 Li\n0.738962 0.442871 0.079231 Li\n0.442871 0.738962 0.079231 Li\n0.738909 0.738909 0.079259 Li\n0.087576 0.087576 0.087576 Li\n0.737164 0.087614 0.087614 Li\n0.087614 0.737164 0.087614 Li\n0.942698 0.942698 0.171948 Li\n0.488988 0.488988 0.188258 Li\n0.833691 0.488958 0.188327 Li\n0.488958 0.833691 0.188327 Li\n0.193473 0.193473 0.193473 Li\n0.419624 0.193481 0.193481 Li\n0.193481 0.419624 0.193481 Li\n0.943775 0.580845 0.237639 Li\n0.580845 0.943775 0.237639 Li\n0.943834 0.237662 0.237662 Li\n0.237662 0.943834 0.237662 Li\n0.580820 0.237719 0.237719 Li\n0.237719 0.580820 0.237719 Li\n0.676157 0.676157 0.323834 Li\n0.676164 0.323849 0.323848 Li\n0.323849 0.676164 0.323848 Li\n0.987140 0.987140 0.326451 Li\n0.987105 0.699297 0.326475 Li\n0.699297 0.987105 0.326475 Li\n0.193481 0.193481 0.419624 Li\n0.424463 0.075528 0.424463 Li\n0.075528 0.424463 0.424463 Li\n0.075532 0.075532 0.424558 Li\n0.440297 0.440297 0.440297 Li\n0.678991 0.440332 0.440332 Li\n0.440332 0.678991 0.440332 Li\n0.738962 0.079231 0.442871 Li\n0.079231 0.738962 0.442871 Li\n0.738912 0.738912 0.442916 Li\n0.833692 0.188326 0.488958 Li\n0.188326 0.833692 0.488958 Li\n0.833728 0.488976 0.488976 Li\n0.488976 0.833728 0.488976 Li\n0.488988 0.188258 0.488988 Li\n0.188258 0.488988 0.488988 Li\n0.835624 0.835624 0.493142 Li\n0.237719 0.237719 0.580820 Li\n0.943776 0.237639 0.580845 Li\n0.237639 0.943776 0.580845 Li\n0.676157 0.323834 0.676156 Li\n0.323834 0.676157 0.676156 Li\n0.323848 0.323848 0.676164 Li\n0.440332 0.440332 0.678991 Li\n0.933859 0.688708 0.688708 Li\n0.688708 0.933859 0.688708 Li\n0.688725 0.688725 0.688725 Li\n0.987106 0.326475 0.699297 Li\n0.326475 0.987106 0.699297 Li\n0.987027 0.987027 0.699515 Li\n0.087614 0.087614 0.737164 Li\n0.738909 0.079259 0.738908 Li\n0.079259 0.738909 0.738908 Li\n0.738912 0.442916 0.738912 Li\n0.442916 0.738912 0.738912 Li\n0.442871 0.079231 0.738962 Li\n0.079231 0.442871 0.738962 Li\n0.488958 0.188327 0.833691 Li\n0.188327 0.488958 0.833691 Li\n0.488976 0.488976 0.833728 Li\n0.835564 0.835564 0.835564 Li\n0.835625 0.493141 0.835625 Li\n0.493141 0.835625 0.835625 Li\n0.688708 0.688708 0.933859 Li\n0.942698 0.171948 0.942697 Li\n0.171948 0.942698 0.942697 Li\n0.942783 0.942783 0.942783 Li\n0.580844 0.237640 0.943775 Li\n0.237640 0.580844 0.943775 Li\n0.237662 0.237662 0.943834 Li\n0.987027 0.699515 0.987027 Li\n0.699515 0.987027 0.987027 Li\n0.699297 0.326475 0.987105 Li\n0.326475 0.699297 0.987105 Li\n0.987140 0.326450 0.987141 Li\n0.326450 0.987140 0.987141 Li\n",
"nsites": 104,
"nelements": 2,
"elements": [
"Cd",
"Li"
],
"chemical_system": "Cd-Li",
"density": 2.6821073034294662,
"density_atomic": 0.059330775332390034,
"volume": 1752.8845597813047,
"volume_molar": 10.150113033686203,
"formula_full": "Li84 Cd20",
"formula_reduced": "Li21Cd5",
"formula_anonymous": "A5B21",
"formation_energy": -0.120269185576923,
"spacegroup": 216
}
]
}