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{
"id": "jvasp-98431",
"created_at": "2022-09-04T14:35:41.150969Z",
"updated_at": "2022-09-04T14:35:41.150983Z",
"structure_string": "Zn2 H24 C4 N12 Cl8\n1.0\n6.849101 -0.168503 -1.610811\n1.248682 12.220507 -0.770913\n-0.018250 0.065668 6.968172\nZn H C N Cl\n2 24 4 12 8\ndirect\n0.828641 0.775511 0.929695 Zn\n0.171359 0.224489 0.070306 Zn\n0.964702 0.188182 0.628798 H\n0.054627 0.118474 0.435736 H\n0.945372 0.881527 0.564264 H\n0.830419 0.042113 0.165629 H\n0.169580 0.957887 0.834371 H\n0.587654 0.038288 0.181653 H\n0.412345 0.961712 0.818347 H\n0.475676 0.124267 0.440319 H\n0.524324 0.875734 0.559682 H\n0.640059 0.180917 0.640112 H\n0.359940 0.819084 0.359888 H\n0.035298 0.811819 0.371202 H\n0.845443 0.335224 0.346016 H\n0.974230 0.485285 0.252289 H\n0.025769 0.514716 0.747711 H\n0.175010 0.392576 0.800009 H\n0.490628 0.611092 0.186217 H\n0.824989 0.607424 0.199991 H\n0.394681 0.496609 0.258752 H\n0.605318 0.503392 0.741248 H\n0.597059 0.340168 0.350286 H\n0.402940 0.659832 0.649714 H\n0.509371 0.388909 0.813784 H\n0.154557 0.664777 0.653985 H\n0.688173 0.480052 0.266968 C\n0.311827 0.519949 0.733033 C\n0.240499 0.882644 0.586595 C\n0.759501 0.117356 0.413405 C\n0.726287 0.057089 0.245507 N\n0.273712 0.942912 0.754493 N\n0.939586 0.147347 0.494950 N\n0.610803 0.150941 0.498005 N\n0.060413 0.852654 0.505051 N\n0.389197 0.849060 0.501995 N\n0.160927 0.473505 0.771855 N\n0.714976 0.379316 0.338135 N\n0.488880 0.466057 0.762765 N\n0.511119 0.533943 0.237236 N\n0.839072 0.526496 0.228146 N\n0.285024 0.620684 0.661865 N\n0.623996 0.781021 0.138941 Cl\n0.768014 0.652656 0.667646 Cl\n0.231985 0.347345 0.332354 Cl\n0.132562 0.719583 0.105820 Cl\n0.867438 0.280417 0.894180 Cl\n0.786249 0.948049 0.804259 Cl\n0.213750 0.051951 0.195742 Cl\n0.376004 0.218980 0.861060 Cl\n",
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{
"id": "jvasp-58863",
"created_at": "2022-09-04T14:38:20.248031Z",
"updated_at": "2022-09-04T14:38:20.248056Z",
"structure_string": "Al4 Cd2 Cl16\n1.0\n0.000000 7.075466 0.035365\n6.435453 0.000000 0.000000\n0.000000 -0.594877 -12.841670\nAl Cd Cl\n4 2 16\ndirect\n0.438621 0.940254 0.455660 Al\n0.849936 0.432924 0.759444 Al\n0.849936 0.567076 0.259444 Al\n0.438621 0.059745 0.955660 Al\n0.999638 0.752444 0.501144 Cd\n0.999639 0.247556 0.001144 Cd\n0.592078 0.557340 0.171427 Cl\n0.592078 0.442660 0.671427 Cl\n0.946998 0.881604 0.298487 Cl\n0.946998 0.118396 0.798487 Cl\n0.216749 0.918159 0.046497 Cl\n0.216749 0.081841 0.546497 Cl\n0.836432 0.576087 0.914669 Cl\n0.697474 0.951183 0.557550 Cl\n0.697474 0.048816 0.057550 Cl\n0.083561 0.588100 0.685223 Cl\n0.343025 0.381599 0.939682 Cl\n0.343026 0.618400 0.439682 Cl\n0.464088 0.087197 0.311212 Cl\n0.464088 0.912802 0.811212 Cl\n0.836432 0.423913 0.414669 Cl\n0.083562 0.411900 0.185223 Cl\n",
"nsites": 22,
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"elements": [
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"formula_full": "Al4 Cd2 Cl16",
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{
"id": "jvasp-13379",
"created_at": "2022-09-04T14:38:09.007541Z",
"updated_at": "2022-09-04T14:38:09.007576Z",
"structure_string": "Al4 Cd2 Cl16\n1.0\n0.000000 7.075443 0.035339\n6.435455 0.000000 0.000000\n0.000000 -0.594808 -12.841765\nAl Cd Cl\n4 2 16\ndirect\n0.438614 0.940249 0.455681 Al\n0.849948 0.432844 0.759425 Al\n0.849948 0.567157 0.259425 Al\n0.438614 0.059752 0.955681 Al\n0.999644 0.752336 0.501152 Cd\n0.999644 0.247665 0.001152 Cd\n0.592120 0.557416 0.171388 Cl\n0.592120 0.442585 0.671388 Cl\n0.946946 0.881681 0.298510 Cl\n0.946946 0.118320 0.798510 Cl\n0.216731 0.918300 0.046574 Cl\n0.216731 0.081701 0.546574 Cl\n0.836443 0.576113 0.914618 Cl\n0.697480 0.951104 0.557566 Cl\n0.697480 0.048896 0.057566 Cl\n0.083612 0.587897 0.685187 Cl\n0.343024 0.381606 0.939630 Cl\n0.343024 0.618395 0.439630 Cl\n0.464033 0.087328 0.311264 Cl\n0.464033 0.912673 0.811263 Cl\n0.836444 0.423888 0.414618 Cl\n0.083612 0.412104 0.185188 Cl\n",
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{
"id": "jvasp-116990",
"created_at": "2022-09-04T14:38:47.781356Z",
"updated_at": "2022-09-04T14:38:47.781382Z",
"structure_string": "Ca6 Ge4 Au18\n1.0\n4.532002 -0.000000 0.000000\n0.000000 9.434677 0.000000\n-0.000000 -0.000000 13.680327\nCa Ge Au\n6 4 18\ndirect\n-0.000000 0.991021 0.184392 Ca\n-0.000000 0.008980 0.815608 Ca\n0.500000 0.508980 0.684392 Ca\n0.500000 0.491021 0.315608 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n0.500000 0.838298 0.314986 Ge\n0.500000 0.161703 0.685014 Ge\n-0.000000 0.338297 0.185014 Ge\n-0.000000 0.661703 0.814986 Ge\n-0.000000 0.733791 0.363912 Au\n0.500000 0.099761 0.339222 Au\n0.500000 0.900240 0.660778 Au\n-0.000000 0.400240 0.839222 Au\n-0.000000 0.599761 0.160778 Au\n0.500000 0.766210 0.863912 Au\n0.500000 0.233791 0.136088 Au\n-0.000000 0.266210 0.636088 Au\n0.500000 0.711430 0.497461 Au\n0.500000 0.224910 0.867631 Au\n-0.000000 0.724910 0.632369 Au\n-0.000000 0.275090 0.367631 Au\n0.500000 0.000000 -0.000000 Au\n0.500000 0.288570 0.502539 Au\n-0.000000 0.788570 0.997461 Au\n-0.000000 0.211430 0.002539 Au\n0.500000 0.775090 0.132369 Au\n-0.000000 0.500000 0.500000 Au\n",
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{
"id": "jvasp-29729",
"created_at": "2022-09-04T14:38:06.800724Z",
"updated_at": "2022-09-04T14:38:06.800738Z",
"structure_string": "Fe4 Bi4 Sb4 S16\n1.0\n3.672029 0.000000 0.000000\n0.000000 11.551244 0.000000\n0.000000 0.000000 13.798508\nFe Bi Sb S\n4 4 4 16\ndirect\n0.250000 0.329250 0.342823 Fe\n0.750000 0.670750 0.657177 Fe\n0.250000 0.829249 0.157177 Fe\n0.750000 0.170750 0.842823 Fe\n0.750000 0.527730 0.109605 Bi\n0.250000 0.972270 0.609605 Bi\n0.250000 0.472270 0.890395 Bi\n0.750000 0.027730 0.390395 Bi\n0.750000 0.851819 0.920250 Sb\n0.250000 0.148180 0.079751 Sb\n0.750000 0.351819 0.579751 Sb\n0.250000 0.648180 0.420249 Sb\n0.750000 0.437408 0.402668 S\n0.750000 0.217835 0.285805 S\n0.250000 0.394342 0.193178 S\n0.250000 0.282164 0.785805 S\n0.750000 0.264741 0.988662 S\n0.250000 0.735259 0.011338 S\n0.750000 0.105658 0.693178 S\n0.250000 0.062592 0.902668 S\n0.750000 0.605657 0.806822 S\n0.750000 0.717835 0.214195 S\n0.250000 0.562592 0.597332 S\n0.250000 0.235259 0.488662 S\n0.250000 0.894342 0.306822 S\n0.750000 0.937408 0.097332 S\n0.750000 0.764741 0.511338 S\n0.250000 0.782164 0.714195 S\n",
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{
"id": "jvasp-90674",
"created_at": "2022-09-04T14:36:06.433590Z",
"updated_at": "2022-09-04T14:36:06.433608Z",
"structure_string": "K8\n1.0\n0.000000 -4.503570 0.000000\n-11.450892 0.000000 0.000000\n0.000000 0.000000 -11.349832\nK\n8\ndirect\n0.750000 0.493428 0.681397 K\n0.750000 0.993427 0.818603 K\n0.250000 0.506572 0.318603 K\n0.250000 0.006572 0.181397 K\n0.750000 0.318410 0.022419 K\n0.750000 0.818410 0.477581 K\n0.250000 0.681589 0.977581 K\n0.250000 0.181589 0.522419 K\n",
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{
"id": "jvasp-113061",
"created_at": "2022-09-04T14:38:46.195364Z",
"updated_at": "2022-09-04T14:38:46.195392Z",
"structure_string": "Sm6 Ge3 Se14\n1.0\n10.539113 0.000000 0.000000\n-5.269556 9.127139 0.000000\n-0.000000 -0.000000 6.085960\nSm Ge Se\n6 3 14\ndirect\n0.308892 0.107929 0.753626 Sm\n0.799038 0.691108 0.753626 Sm\n0.892070 0.200962 0.753626 Sm\n0.025442 0.558875 0.248184 Sm\n0.533433 0.974558 0.248184 Sm\n0.441125 0.466567 0.248184 Sm\n0.000000 0.000000 0.171739 Ge\n0.333333 0.666667 0.664676 Ge\n0.666666 0.333333 0.520988 Ge\n0.927683 0.497396 0.773504 Se\n0.826917 0.234329 0.280127 Se\n0.765671 0.592587 0.280127 Se\n0.407413 0.173083 0.280127 Se\n0.571944 0.754292 0.502171 Se\n0.245707 0.817652 0.502171 Se\n0.150622 0.238547 0.007387 Se\n0.761453 0.912075 0.007387 Se\n0.087925 0.849378 0.007387 Se\n0.569713 0.072317 0.773504 Se\n0.333333 0.666667 0.052590 Se\n0.000000 0.000000 0.559044 Se\n0.182348 0.428056 0.502171 Se\n0.502603 0.430287 0.773504 Se\n",
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"elements": [
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"formula_full": "Sm6 Ge3 Se14",
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{
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"created_at": "2022-09-04T14:38:14.695960Z",
"updated_at": "2022-09-04T14:38:14.695986Z",
"structure_string": "Lu1 Mg16 Al12\n1.0\n7.454441 -4.303823 3.043262\n0.000000 8.607646 3.043262\n-7.454441 -4.303823 3.043262\nLu Mg Al\n1 16 12\ndirect\n0.000000 0.000000 0.000000 Lu\n0.395580 0.395581 0.714471 Mg\n0.285529 0.681108 0.681108 Mg\n0.646573 0.646574 0.646573 Mg\n-0.000000 0.318892 0.604420 Mg\n0.318892 -0.000000 0.604421 Mg\n0.395580 0.714473 0.395580 Mg\n0.714471 0.395581 0.395580 Mg\n0.681108 0.285529 0.681108 Mg\n0.604421 -0.000000 0.318892 Mg\n-0.000000 0.604420 0.318891 Mg\n0.681108 0.681108 0.285529 Mg\n0.604420 0.318892 -0.000000 Mg\n0.318891 0.604420 -0.000000 Mg\n0.999998 0.353424 0.999998 Mg\n0.353424 0.999999 0.999998 Mg\n0.999998 0.999999 0.353424 Mg\n0.632794 -0.000000 0.813427 Al\n-0.000001 0.813428 0.632795 Al\n0.813427 -0.000000 0.632794 Al\n0.180633 0.367206 0.367206 Al\n0.367206 0.180633 0.367206 Al\n0.813427 0.632795 -0.000000 Al\n0.819365 0.186572 0.186572 Al\n0.367206 0.367206 0.180633 Al\n0.632795 0.813428 -0.000001 Al\n-0.000000 0.632795 0.813427 Al\n0.186572 0.819366 0.186572 Al\n0.186572 0.186572 0.819365 Al\n",
"nsites": 29,
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"elements": [
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],
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"volume": 585.8144465557384,
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{
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"created_at": "2022-09-04T14:38:51.584816Z",
"updated_at": "2022-09-04T14:38:51.584838Z",
"structure_string": "In5 Ga5 S15\n1.0\n6.665352 0.001668 0.508406\n3.272617 5.742870 0.948584\n-0.074272 -0.065567 15.302621\nIn Ga S\n5 5 15\ndirect\n0.655458 0.668912 0.003536 In\n0.340407 0.322315 0.012530 In\n0.993713 0.016505 0.003824 In\n0.003204 0.416572 0.740469 In\n0.665893 0.082666 0.740056 In\n0.332463 0.925645 0.317080 Ga\n0.014582 0.574523 0.253892 Ga\n-0.024858 0.841414 0.447804 Ga\n0.687740 0.484311 0.447788 Ga\n0.331228 0.749035 0.753945 Ga\n0.671172 0.571627 0.289641 S\n0.324214 0.700790 0.901688 S\n0.666885 0.030853 0.903383 S\n0.003224 0.373379 0.903353 S\n0.030242 0.769736 0.678035 S\n0.333682 0.074381 0.676589 S\n0.331370 0.827859 0.471579 S\n0.329157 0.968240 0.092636 S\n0.666126 0.311390 0.092533 S\n0.993024 0.647448 0.091571 S\n0.356527 0.249927 0.278092 S\n0.671549 0.158854 0.499758 S\n0.993685 0.497085 0.497649 S\n0.638665 0.465062 0.680628 S\n-0.009179 0.915336 0.289838 S\n",
"nsites": 25,
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"elements": [
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},
{
"id": "jvasp-32131",
"created_at": "2022-09-04T14:38:10.076152Z",
"updated_at": "2022-09-04T14:38:10.076176Z",
"structure_string": "Tm1 Mg16 Al12\n1.0\n7.457800 -4.305763 3.044633\n0.000000 8.611524 3.044633\n-7.457800 -4.305763 3.044633\nTm Mg Al\n1 16 12\ndirect\n0.000000 0.000000 0.000000 Tm\n0.395650 0.395649 0.714721 Mg\n0.285279 0.680926 0.680926 Mg\n0.645522 0.645522 0.645522 Mg\n0.319072 -0.000000 0.604350 Mg\n-0.000000 0.319072 0.604350 Mg\n0.714721 0.395649 0.395650 Mg\n0.395650 0.714721 0.395650 Mg\n0.680926 0.285279 0.680926 Mg\n0.604350 -0.000000 0.319072 Mg\n-0.000000 0.604350 0.319072 Mg\n0.680926 0.680926 0.285279 Mg\n0.354477 -0.000000 -0.000000 Mg\n-0.000000 0.354476 -0.000000 Mg\n0.319072 0.604350 -0.000000 Mg\n0.604350 0.319072 -0.000000 Mg\n-0.000000 -0.000000 0.354477 Mg\n0.632340 0.000001 0.813170 Al\n0.813170 0.000001 0.632340 Al\n-0.000000 0.813170 0.632341 Al\n0.367660 0.180829 0.367660 Al\n0.180829 0.367660 0.367660 Al\n0.813170 0.632340 0.000000 Al\n0.186829 0.819169 0.186829 Al\n0.367660 0.367660 0.180829 Al\n0.632341 0.813170 -0.000000 Al\n0.000000 0.632340 0.813170 Al\n0.819169 0.186829 0.186829 Al\n0.186829 0.186829 0.819169 Al\n",
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{
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"created_at": "2022-09-04T14:38:31.829520Z",
"updated_at": "2022-09-04T14:38:31.829549Z",
"structure_string": "Nb2 Tl5 S4 Br9\n1.0\n6.721929 0.000117 -2.565668\n-1.933770 8.579160 -5.066027\n0.029111 0.004725 10.163266\nNb Tl S Br\n2 5 4 9\ndirect\n0.409410 0.909394 0.818788 Nb\n0.590590 0.090606 0.181212 Nb\n0.163263 0.880386 0.326525 Tl\n0.500000 0.500000 -0.000000 Tl\n0.836736 0.553859 0.673474 Tl\n0.836737 0.119614 0.673474 Tl\n0.163264 0.446141 0.326526 Tl\n0.750183 0.900103 0.000005 S\n0.249817 0.099897 0.999994 S\n0.750182 0.099903 0.000006 S\n0.249818 0.900096 0.999994 S\n-0.000000 0.500000 -0.000000 Br\n0.535416 0.784629 0.569258 Br\n0.464584 0.215371 0.430742 Br\n0.364647 0.130495 0.729259 Br\n0.635354 0.401236 0.270741 Br\n0.033872 0.784624 0.569248 Br\n0.966128 0.215376 0.430752 Br\n0.364646 0.598764 0.729259 Br\n0.635353 0.869504 0.270741 Br\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Nb",
"Tl",
"S",
"Br"
],
"chemical_system": "Br-Nb-S-Tl",
"density": 5.814371178749718,
"density_atomic": 0.03407574454261571,
"volume": 586.9277478291826,
"volume_molar": 17.672807566885613,
"formula_full": "Nb2 Tl5 S4 Br9",
"formula_reduced": "Nb2Tl5S4Br9",
"formula_anonymous": "A2B4C5D9",
"energy_above_hull": 0.8778534372500002,
"spacegroup": 71
},
{
"id": "jvasp-97668",
"created_at": "2022-09-04T14:36:04.979486Z",
"updated_at": "2022-09-04T14:36:04.979510Z",
"structure_string": "Li2 H40 C16 Br2 O8\n1.0\n6.312638 3.890178 -0.578819\n-6.312638 3.890178 0.578819\n0.226929 0.000000 11.929482\nLi H C Br O\n2 40 16 2 8\ndirect\n0.934295 0.934294 0.750000 Li\n0.065706 0.065706 0.250000 Li\n0.877130 0.365015 0.415386 H\n0.365015 0.877130 0.084614 H\n0.183163 0.898765 0.575135 H\n0.898765 0.183163 0.924865 H\n0.816837 0.101236 0.424865 H\n0.101236 0.816837 0.075135 H\n0.227042 0.787981 0.873623 H\n0.787981 0.227042 0.626377 H\n0.772959 0.212019 0.126377 H\n0.372492 0.923912 0.755692 H\n0.923912 0.372492 0.744307 H\n0.627509 0.076089 0.244308 H\n0.076089 0.627509 0.255692 H\n0.282374 0.653476 0.771250 H\n0.653476 0.282374 0.728750 H\n0.717627 0.346524 0.228750 H\n0.346524 0.717627 0.271250 H\n0.634986 0.122870 0.915386 H\n0.122870 0.634986 0.584614 H\n0.212019 0.772958 0.373623 H\n0.430403 0.234867 0.527397 H\n0.234868 0.430403 0.972603 H\n0.864469 0.701757 0.463699 H\n0.701757 0.864469 0.036300 H\n0.135532 0.298243 0.536300 H\n0.298244 0.135532 0.963699 H\n0.757715 0.540331 0.585078 H\n0.540331 0.757714 0.914921 H\n0.459669 0.242286 0.085078 H\n0.556719 0.892706 0.593438 H\n0.242286 0.459669 0.414921 H\n0.569598 0.765133 0.472603 H\n0.443282 0.107294 0.406562 H\n0.107294 0.443282 0.093438 H\n0.495386 0.629930 0.606275 H\n0.629930 0.495386 0.893725 H\n0.504614 0.370070 0.393725 H\n0.370070 0.504614 0.106275 H\n0.892706 0.556719 0.906562 H\n0.765133 0.569598 0.027397 H\n0.926321 0.252089 0.393866 C\n0.252089 0.926321 0.106134 C\n0.248963 0.780466 0.784279 C\n0.219535 0.751038 0.284279 C\n0.751038 0.219535 0.215720 C\n0.747912 0.073680 0.893866 C\n0.780466 0.248963 0.715720 C\n0.073680 0.747912 0.606134 C\n0.134919 0.306276 0.443688 C\n0.407793 0.223948 0.435451 C\n0.776052 0.592207 0.935451 C\n0.592207 0.776052 0.564549 C\n0.306276 0.134919 0.056312 C\n0.693725 0.865082 0.943687 C\n0.865082 0.693725 0.556312 C\n0.223948 0.407793 0.064549 C\n0.729231 0.729231 0.250000 Br\n0.270770 0.270770 0.750000 Br\n0.937654 0.251086 0.274053 O\n0.801558 0.835094 0.595670 O\n0.835094 0.801558 0.904330 O\n0.198443 0.164907 0.404330 O\n0.164907 0.198443 0.095670 O\n0.062346 0.748914 0.725947 O\n0.748915 0.062346 0.774053 O\n0.251086 0.937654 0.225947 O\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Li",
"H",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-H-Li-O",
"density": 1.51127347133743,
"density_atomic": 0.11585642638142672,
"volume": 586.9333460720421,
"volume_molar": 5.1979341570347515,
"formula_full": "Li2 H40 C16 Br2 O8",
"formula_reduced": "LiH20C8BrO4",
"formula_anonymous": "ABC4D8E20",
"energy_above_hull": 4.16607847367647,
"spacegroup": 15
}
]
}