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{
"id": "jvasp-56274",
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"updated_at": "2022-09-04T14:37:49.994050Z",
"structure_string": "Sn2 P2 Cl18\n1.0\n6.195717 0.000000 -0.000000\n0.000000 9.708417 -3.194200\n-0.000000 -0.080439 10.220068\nSn P Cl\n2 2 18\ndirect\n0.886466 0.250000 0.750000 Sn\n0.113534 0.750000 0.250000 Sn\n0.500000 0.750000 0.750000 P\n0.500000 0.250000 0.250000 P\n0.874847 0.398793 0.601207 Cl\n0.730384 0.431290 0.931290 Cl\n0.125154 0.601207 0.398793 Cl\n0.729247 0.750000 0.250000 Cl\n0.315201 0.587613 0.723869 Cl\n0.269617 0.931290 0.431290 Cl\n0.269617 0.568710 0.068710 Cl\n0.315201 0.912387 0.776132 Cl\n0.315201 0.276132 0.412387 Cl\n0.270754 0.250000 0.750000 Cl\n0.125154 0.898793 0.101207 Cl\n0.684800 0.412387 0.276132 Cl\n0.684800 0.723869 0.587613 Cl\n0.684800 0.776132 0.912387 Cl\n0.315201 0.223869 0.087613 Cl\n0.730384 0.068710 0.568710 Cl\n0.684800 0.087613 0.223869 Cl\n0.874847 0.101207 0.898793 Cl\n",
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{
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"structure_string": "Dy4 Te10 O26\n1.0\n6.962750 0.001819 0.370863\n2.215757 8.345491 0.122720\n-0.018841 -0.018927 10.556959\nDy Te O\n4 10 26\ndirect\n0.554205 0.529265 0.179642 Dy\n0.997864 0.735051 0.237839 Dy\n0.002137 0.264949 0.762161 Dy\n0.445796 0.470735 0.820357 Dy\n0.874854 0.654534 0.892889 Te\n0.156611 0.803271 0.633009 Te\n0.125147 0.345465 0.107111 Te\n0.566998 0.091344 0.695012 Te\n0.843390 0.196729 0.366991 Te\n0.709363 0.117280 0.029320 Te\n0.726273 0.606708 0.520752 Te\n0.290638 0.882719 0.970680 Te\n0.273728 0.393292 0.479248 Te\n0.433002 0.908656 0.304988 Te\n0.344017 0.990623 0.124865 O\n0.533611 0.325581 0.002929 O\n0.538233 0.810261 0.487048 O\n0.044585 0.349061 0.562320 O\n0.933711 0.732378 0.718045 O\n0.940226 0.981963 0.314399 O\n0.955416 0.650939 0.437680 O\n0.671456 0.256768 0.229836 O\n0.941053 0.179663 0.966128 O\n0.338335 0.512079 0.614655 O\n0.238800 0.494283 0.186746 O\n0.059775 0.018037 0.685600 O\n0.328545 0.743231 0.770164 O\n0.466390 0.674419 0.997071 O\n0.687579 0.262879 0.710221 O\n0.058948 0.820337 0.033872 O\n0.667379 0.779847 0.223337 O\n0.761200 0.505717 0.813254 O\n0.312422 0.737121 0.289779 O\n0.661666 0.487920 0.385345 O\n0.461767 0.189738 0.512952 O\n0.879172 0.512194 0.108169 O\n0.120828 0.487805 0.891831 O\n0.655983 0.009377 0.875135 O\n0.066290 0.267621 0.281954 O\n0.332622 0.220152 0.776662 O\n",
"nsites": 40,
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{
"id": "jvasp-56370",
"created_at": "2022-09-04T14:38:33.619053Z",
"updated_at": "2022-09-04T14:38:33.619076Z",
"structure_string": "K8 Cu4 Cl12\n1.0\n4.102720 0.000000 0.000000\n0.000000 11.944324 0.000000\n0.000000 0.000000 12.519244\nK Cu Cl\n8 4 12\ndirect\n0.750000 0.674038 0.017634 K\n0.250000 0.487077 0.324961 K\n0.750000 0.174038 0.482366 K\n0.750000 0.512923 0.675039 K\n0.250000 0.825962 0.517634 K\n0.250000 0.987077 0.175039 K\n0.250000 0.325962 0.982366 K\n0.750000 0.012923 0.824960 K\n0.250000 0.245374 0.699305 Cu\n0.750000 0.254626 0.199305 Cu\n0.750000 0.754625 0.300695 Cu\n0.250000 0.745374 0.800695 Cu\n0.250000 0.366620 0.551804 Cl\n0.250000 0.222680 0.291763 Cl\n0.250000 0.722680 0.208236 Cl\n0.750000 0.277320 0.791763 Cl\n0.750000 0.777319 0.708236 Cl\n0.250000 0.558565 0.860585 Cl\n0.750000 0.441434 0.139415 Cl\n0.250000 0.866620 0.948196 Cl\n0.750000 0.633380 0.448196 Cl\n0.750000 0.133380 0.051804 Cl\n0.250000 0.058565 0.639414 Cl\n0.750000 0.941434 0.360585 Cl\n",
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{
"id": "jvasp-12792",
"created_at": "2022-09-04T14:37:50.327131Z",
"updated_at": "2022-09-04T14:37:50.327152Z",
"structure_string": "Rb4 B4 Se14\n1.0\n6.894025 0.000000 2.359365\n3.098620 7.807598 2.197680\n-0.046525 0.034349 11.387742\nRb B Se\n4 4 14\ndirect\n0.662982 0.191674 0.020034 Rb\n0.337018 0.808327 0.979965 Rb\n0.125309 0.691674 0.520034 Rb\n0.874691 0.308327 0.479965 Rb\n0.613166 0.883734 0.348608 B\n0.845506 0.616267 0.151391 B\n0.386834 0.116267 0.651391 B\n0.154493 0.383734 0.848608 B\n0.421658 0.263391 0.479206 Se\n0.545914 0.750000 0.250000 Se\n0.454086 0.250000 0.750000 Se\n0.903682 0.898008 0.267532 Se\n0.069222 0.601993 0.232467 Se\n0.096318 0.101993 0.732467 Se\n0.930778 0.398008 0.767532 Se\n0.386644 0.123074 0.332937 Se\n0.613356 0.876926 0.667063 Se\n0.157346 0.623074 0.832936 Se\n0.578342 0.736610 0.520793 Se\n0.835745 0.763391 0.979206 Se\n0.164254 0.236610 0.020793 Se\n0.842654 0.376926 0.167063 Se\n",
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{
"id": "jvasp-26765",
"created_at": "2022-09-04T14:38:27.607563Z",
"updated_at": "2022-09-04T14:38:27.607586Z",
"structure_string": "Dy4 Te10 O26\n1.0\n6.972750 -0.018635 0.018045\n-2.243286 -8.339104 -0.012549\n-0.514085 0.023978 -10.545461\nDy Te O\n4 10 26\ndirect\n0.554211 0.470737 0.820370 Dy\n0.997863 0.264951 0.762158 Dy\n0.002137 0.735048 0.237842 Dy\n0.445789 0.529263 0.179631 Dy\n0.874876 0.345467 0.107127 Te\n0.156584 0.196741 0.366966 Te\n0.125124 0.654533 0.892873 Te\n0.567000 0.908652 0.304990 Te\n0.843416 0.803258 0.633035 Te\n0.709365 0.882698 0.970704 Te\n0.726276 0.393276 0.479273 Te\n0.290635 0.117302 0.029296 Te\n0.273724 0.606724 0.520727 Te\n0.433000 0.091348 0.695011 Te\n0.344020 0.009389 0.875120 O\n0.533612 0.674403 0.997076 O\n0.538221 0.189746 0.512960 O\n0.044600 0.650953 0.437671 O\n0.933695 0.267644 0.281954 O\n0.940287 0.018030 0.685604 O\n0.955400 0.349046 0.562330 O\n0.671497 0.743237 0.770188 O\n0.941041 0.820319 0.033889 O\n0.338331 0.487916 0.385325 O\n0.238813 0.505720 0.813249 O\n0.059713 0.981970 0.314396 O\n0.328503 0.256763 0.229812 O\n0.466388 0.325596 0.002925 O\n0.687563 0.737111 0.289763 O\n0.058959 0.179680 0.966111 O\n0.667374 0.220140 0.776647 O\n0.761187 0.494280 0.186751 O\n0.312438 0.262888 0.710238 O\n0.661669 0.512084 0.614675 O\n0.461780 0.810254 0.487040 O\n0.879179 0.487792 0.891823 O\n0.120821 0.512208 0.108177 O\n0.655980 0.990611 0.124881 O\n0.066305 0.732356 0.718046 O\n0.332626 0.779860 0.223354 O\n",
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{
"id": "jvasp-56600",
"created_at": "2022-09-04T14:38:34.537371Z",
"updated_at": "2022-09-04T14:38:34.537395Z",
"structure_string": "Dy16 Cd4 Rh4\n1.0\n8.260751 -0.000000 4.769347\n2.753584 7.788310 4.769347\n-0.000000 -0.000000 9.538694\nDy Cd Rh\n16 4 4\ndirect\n0.935886 0.564113 0.564114 Dy\n0.935886 0.564113 0.935887 Dy\n0.564113 0.935886 0.935887 Dy\n0.810735 0.189264 0.810736 Dy\n0.350152 0.350153 0.949541 Dy\n0.189264 0.810736 0.810736 Dy\n0.949541 0.350153 0.350153 Dy\n0.189264 0.810736 0.189265 Dy\n0.189264 0.189264 0.810735 Dy\n0.935886 0.935886 0.564114 Dy\n0.810735 0.189264 0.189265 Dy\n0.564113 0.935886 0.564114 Dy\n0.564113 0.564113 0.935887 Dy\n0.810735 0.810736 0.189265 Dy\n0.350152 0.350153 0.350153 Dy\n0.350152 0.949541 0.350153 Dy\n0.581777 0.254669 0.581777 Cd\n0.254669 0.581777 0.581778 Cd\n0.581777 0.581777 0.254670 Cd\n0.581777 0.581777 0.581778 Cd\n0.572332 0.142556 0.142557 Rh\n0.142556 0.142556 0.572332 Rh\n0.142556 0.572332 0.142557 Rh\n0.142556 0.142556 0.142556 Rh\n",
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{
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"created_at": "2022-09-04T14:37:46.440187Z",
"updated_at": "2022-09-04T14:37:46.440212Z",
"structure_string": "Na4 Sm4 Se8 O28\n1.0\n0.000000 8.267683 -0.035765\n6.963584 0.000000 0.000000\n0.000000 -0.209387 -10.661289\nNa Sm Se O\n4 4 8 28\ndirect\n0.812638 0.372086 0.065793 Na\n0.687362 0.872086 0.934207 Na\n0.187362 0.627914 0.934207 Na\n0.312638 0.127914 0.065793 Na\n0.193425 0.851046 0.415914 Sm\n0.306574 0.351046 0.584086 Sm\n0.806574 0.148954 0.584087 Sm\n0.693425 0.648954 0.415914 Sm\n0.954078 0.858152 0.159264 Se\n0.545922 0.358152 0.840737 Se\n0.442141 0.829850 0.674340 Se\n0.454078 0.641847 0.159264 Se\n0.942141 0.670149 0.674340 Se\n0.557858 0.170150 0.325660 Se\n0.057859 0.329850 0.325660 Se\n0.045922 0.141848 0.840737 Se\n0.857822 0.382929 0.334379 O\n0.823723 0.028584 0.118783 O\n0.160974 0.505765 0.411239 O\n0.436108 0.658979 0.552541 O\n0.857210 0.059803 0.813034 O\n0.449825 0.814820 0.052256 O\n0.176276 0.971415 0.881217 O\n0.550174 0.185179 0.947745 O\n0.676276 0.528584 0.881218 O\n0.660973 0.994234 0.411240 O\n0.357822 0.117070 0.334379 O\n0.563892 0.341021 0.447459 O\n0.050175 0.314821 0.947744 O\n0.642789 0.559803 0.186967 O\n0.578410 0.274827 0.694157 O\n0.063892 0.158979 0.447459 O\n0.142178 0.617070 0.665622 O\n0.357210 0.440196 0.813034 O\n0.839026 0.494234 0.588761 O\n0.323723 0.471416 0.118783 O\n0.921589 0.774827 0.305844 O\n0.339026 0.005766 0.588761 O\n0.421590 0.725172 0.305843 O\n0.642178 0.882929 0.665622 O\n0.936107 0.841020 0.552541 O\n0.078410 0.225172 0.694157 O\n0.142790 0.940196 0.186967 O\n0.949825 0.685179 0.052256 O\n",
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{
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"structure_string": "Li2 Cu1 Pd1\n1.0\n-8.366367 0.000000 -4.830325\n-8.283373 -0.026299 4.686575\n-5.537516 7.740158 -0.069389\nLi Cu Pd\n2 1 1\ndirect\n0.747008 -0.000000 -0.000000 Li\n0.252993 -0.000000 -0.000000 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 -0.000000 -0.000000 Pd\n",
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{
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"updated_at": "2022-09-04T14:37:32.079251Z",
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{
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{
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"created_at": "2022-09-04T14:35:49.830505Z",
"updated_at": "2022-09-04T14:35:49.830525Z",
"structure_string": "Rb4 Cd10 As8\n1.0\n3.866204 -6.288007 0.000000\n3.866204 6.288007 0.000000\n-0.000000 0.000000 12.630318\nRb Cd As\n4 10 8\ndirect\n0.792902 0.207097 0.500000 Rb\n0.207097 0.792902 0.500000 Rb\n0.792902 0.207097 0.000000 Rb\n0.207097 0.792902 0.000000 Rb\n0.994011 0.994011 0.250000 Cd\n0.005988 0.005988 0.750000 Cd\n0.347740 0.347740 0.104539 Cd\n0.652259 0.652259 0.604539 Cd\n0.347740 0.347740 0.395461 Cd\n0.652259 0.652259 0.895461 Cd\n0.469677 0.765988 0.250000 Cd\n0.530322 0.234011 0.750000 Cd\n0.234011 0.530322 0.750000 Cd\n0.765988 0.469677 0.250000 Cd\n0.724519 0.724519 0.101103 As\n0.275480 0.275480 0.601103 As\n0.724519 0.724519 0.398897 As\n0.275480 0.275480 0.898897 As\n0.404220 0.092404 0.250000 As\n0.595779 0.907595 0.750000 As\n0.092404 0.404220 0.250000 As\n0.907595 0.595779 0.750000 As\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Rb",
"Cd",
"As"
],
"chemical_system": "As-Cd-Rb",
"density": 5.58472167900751,
"density_atomic": 0.03582453959450261,
"volume": 614.104193634242,
"volume_molar": 16.810099524416824,
"formula_full": "Rb4 Cd10 As8",
"formula_reduced": "Rb2Cd5As4",
"formula_anonymous": "A2B4C5",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-97643",
"created_at": "2022-09-04T14:36:15.670713Z",
"updated_at": "2022-09-04T14:36:15.670738Z",
"structure_string": "Ho16 In4 Rh4\n1.0\n8.264214 0.000000 4.771346\n2.754738 7.791576 4.771346\n0.000000 0.000000 9.542693\nHo In Rh\n16 4 4\ndirect\n0.062314 0.437686 0.437686 Ho\n0.650036 0.049890 0.650037 Ho\n0.650036 0.650037 0.650037 Ho\n0.437686 0.437686 0.062314 Ho\n0.189592 0.810409 0.810408 Ho\n0.049890 0.650037 0.650037 Ho\n0.437686 0.062314 0.062314 Ho\n0.189592 0.810409 0.189592 Ho\n0.189592 0.189592 0.810408 Ho\n0.810408 0.810409 0.189592 Ho\n0.062314 0.437686 0.062314 Ho\n0.437686 0.062314 0.437686 Ho\n0.810408 0.189592 0.189592 Ho\n0.810408 0.189592 0.810409 Ho\n0.650036 0.650037 0.049890 Ho\n0.062314 0.062314 0.437686 Ho\n0.416497 0.750510 0.416497 In\n0.416497 0.416497 0.750509 In\n0.750509 0.416497 0.416497 In\n0.416497 0.416497 0.416497 In\n0.427279 0.857574 0.857574 Rh\n0.857573 0.857574 0.857574 Rh\n0.857573 0.427279 0.857574 Rh\n0.857573 0.857574 0.427279 Rh\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ho",
"In",
"Rh"
],
"chemical_system": "Ho-In-Rh",
"density": 9.484863067349494,
"density_atomic": 0.03905830780643075,
"volume": 614.4659445806437,
"volume_molar": 15.418335043712483,
"formula_full": "Ho16 In4 Rh4",
"formula_reduced": "Ho4InRh",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.3817675394444442,
"spacegroup": 216
}
]
}