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{
"id": "jvasp-53160",
"created_at": "2022-09-04T14:38:13.458492Z",
"updated_at": "2022-09-04T14:38:13.458512Z",
"structure_string": "Yb2 Ti4 Cd2 O12 F2\n1.0\n6.206162 0.032019 3.613911\n2.092700 5.919051 3.624664\n0.026658 0.032019 7.181649\nYb Ti Cd O F\n2 4 2 12 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.500000 -0.000000 Yb\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 -0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.827466 0.826545 0.420076 O\n0.828841 0.421159 0.828841 O\n0.420077 0.826545 0.827465 O\n0.827466 0.425912 0.420077 O\n0.420077 0.425912 0.827466 O\n0.419600 0.830400 0.419599 O\n0.579923 0.173455 0.172534 O\n0.580400 0.169600 0.580400 O\n0.172534 0.574088 0.579923 O\n0.172534 0.173455 0.579923 O\n0.171159 0.578841 0.171158 O\n0.579923 0.574088 0.172534 O\n0.118397 0.131603 0.118396 F\n0.881603 0.868397 0.881603 F\n",
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"volume_molar": 7.179717913637591,
"formula_full": "Yb2 Ti4 Cd2 O12 F2",
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{
"id": "jvasp-97882",
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"updated_at": "2022-09-04T14:35:44.693921Z",
"structure_string": "Zn2 Bi12 P4 O28 F4\n1.0\n5.484948 -0.000020 0.974860\n2.476350 8.241645 1.984086\n-0.032781 0.020481 16.098799\nZn Bi P O F\n2 12 4 28 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.239253 0.761568 0.831013 Bi\n0.831800 0.738435 0.668976 Bi\n0.495569 0.542237 0.329100 Bi\n0.760747 0.238433 0.168987 Bi\n0.168200 0.261566 0.331024 Bi\n0.947612 0.376694 0.830894 Bi\n0.633137 0.042244 0.829096 Bi\n0.366863 0.957756 0.170904 Bi\n0.504432 0.457764 0.670900 Bi\n0.155201 0.123311 0.669097 Bi\n0.052389 0.623307 0.169106 Bi\n0.844800 0.876690 0.330903 Bi\n0.340269 0.779994 0.498155 P\n0.659731 0.220006 0.501845 P\n0.618413 0.720010 0.001859 P\n0.381588 0.279990 0.998141 P\n0.712841 0.749999 0.250001 O\n0.328782 0.759950 0.595770 O\n0.287159 0.250002 0.749999 O\n0.212523 0.750000 0.250009 O\n0.385485 0.423213 0.237689 O\n0.101205 0.494921 0.383968 O\n0.046387 0.076771 0.262321 O\n0.664028 0.250312 0.968645 O\n0.883127 0.249644 0.531286 O\n0.898796 0.505079 0.616032 O\n0.749113 0.802432 0.046498 O\n0.953613 0.923229 0.737679 O\n0.116873 0.750357 0.468715 O\n0.543711 0.083655 0.258568 O\n0.787477 0.250000 0.749991 O\n0.456289 0.916345 0.741432 O\n0.335972 0.749689 0.031355 O\n0.885947 0.416339 0.241440 O\n0.597941 0.697517 0.453489 O\n0.684319 0.740084 0.904237 O\n0.671218 0.240050 0.404231 O\n0.114053 0.583661 0.758560 O\n0.980054 0.005103 0.116033 O\n0.250888 0.197568 0.953502 O\n0.315681 0.259917 0.095763 O\n0.614516 0.576788 0.762311 O\n0.019946 0.994897 0.883967 O\n0.402059 0.302483 0.546512 O\n0.692526 0.027377 0.535994 F\n0.744050 0.527361 0.035977 F\n0.255950 0.472639 0.964024 F\n0.307474 0.972624 0.464006 F\n",
"nsites": 50,
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"elements": [
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],
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"density": 7.497952823884832,
"density_atomic": 0.06869671423047509,
"volume": 727.836848677387,
"volume_molar": 8.76627190610009,
"formula_full": "Zn2 Bi12 P4 O28 F4",
"formula_reduced": "ZnBi6P2(O7F)2",
"formula_anonymous": "AB2C2D6E14",
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},
{
"id": "jvasp-29289",
"created_at": "2022-09-04T14:38:01.092390Z",
"updated_at": "2022-09-04T14:38:01.092405Z",
"structure_string": "Zn1 C2 S2 O6 F6\n1.0\n10.744589 0.011857 0.007101\n9.613978 4.797683 0.007101\n9.613978 2.271221 4.226035\nZn C S O F\n1 2 2 6 6\ndirect\n0.000000 0.000000 0.000000 Zn\n0.778316 0.778315 0.778314 C\n0.221685 0.221685 0.221685 C\n0.281547 0.281547 0.281547 S\n0.718454 0.718453 0.718452 S\n0.266373 0.019205 0.593042 O\n0.593043 0.266373 0.019204 O\n0.406958 0.733628 0.980794 O\n0.733629 0.980796 0.406956 O\n0.980796 0.406957 0.733627 O\n0.019205 0.593043 0.266372 O\n0.059980 0.773748 0.544354 F\n0.544356 0.059980 0.773747 F\n0.773749 0.544355 0.059979 F\n0.226253 0.455645 0.940020 F\n0.455646 0.940021 0.226251 F\n0.940021 0.226252 0.455644 F\n",
"nsites": 17,
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"elements": [
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"chemical_system": "C-F-O-S-Zn",
"density": 2.781676888651791,
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"volume": 217.0217405544841,
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"formula_full": "Zn1 C2 S2 O6 F6",
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},
{
"id": "jvasp-89319",
"created_at": "2022-09-04T14:35:53.859022Z",
"updated_at": "2022-09-04T14:35:53.859042Z",
"structure_string": "Zn1 Cd1 Se4 C4 N4\n1.0\n4.346614 0.000022 1.256530\n2.173404 8.041662 0.628335\n-0.056163 0.000050 8.354681\nZn Cd Se C N\n1 1 4 4 4\ndirect\n0.749936 0.500115 0.500029 Zn\n0.499990 0.000009 -0.000004 Cd\n0.301369 0.718476 0.026543 Se\n0.672189 0.026509 0.281415 Se\n0.980792 0.973349 0.718622 Se\n0.045829 0.281269 0.973370 Se\n0.455185 0.641277 0.203842 C\n0.341002 0.203845 0.358698 C\n0.903965 0.796167 0.641266 C\n0.299859 0.358715 0.796164 C\n0.554894 0.588981 0.318062 N\n0.127029 0.318074 0.411091 N\n0.856395 0.682026 0.588883 N\n0.461559 0.411185 0.682023 N\n",
"nsites": 14,
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"elements": [
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"C",
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],
"chemical_system": "C-Cd-N-Se-Zn",
"density": 3.3922241560950344,
"density_atomic": 0.04784744123488381,
"volume": 292.5966287575084,
"volume_molar": 12.586129173422712,
"formula_full": "Zn1 Cd1 Se4 C4 N4",
"formula_reduced": "ZnCdC4(SeN)4",
"formula_anonymous": "ABC4D4E4",
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"spacegroup": 82
},
{
"id": "jvasp-85369",
"created_at": "2022-09-04T14:37:40.311112Z",
"updated_at": "2022-09-04T14:37:40.311137Z",
"structure_string": "Zn2 Co2 P2 H2 O10\n1.0\n5.164717 0.013338 -0.915075\n-0.329739 5.471305 -0.460465\n0.014869 0.013198 7.460947\nZn Co P H O\n2 2 2 2 10\ndirect\n0.628059 0.207111 0.632416 Zn\n0.371942 0.792890 0.367586 Zn\n0.000000 0.000000 0.000000 Co\n-0.000000 0.500000 0.000000 Co\n0.554294 0.297416 0.218901 P\n0.445706 0.702586 0.781101 P\n0.113293 0.261601 0.724650 H\n0.886707 0.738401 0.275352 H\n0.731992 0.250823 0.077176 O\n0.596803 0.103990 0.363249 O\n0.037615 0.774365 0.215917 O\n0.735626 0.725810 0.871869 O\n0.378760 0.446100 0.677146 O\n0.962386 0.225637 0.784085 O\n0.621240 0.553901 0.322856 O\n0.403197 0.896012 0.636753 O\n0.264375 0.274192 0.128133 O\n0.268009 0.749179 0.922826 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.720114397919261,
"density_atomic": 0.08531935836289166,
"volume": 210.97205072077548,
"volume_molar": 7.058352143702052,
"formula_full": "Zn2 Co2 P2 H2 O10",
"formula_reduced": "ZnCoPHO5",
"formula_anonymous": "ABCDE5",
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"spacegroup": 2
},
{
"id": "jvasp-12124",
"created_at": "2022-09-04T14:35:55.010112Z",
"updated_at": "2022-09-04T14:35:55.010127Z",
"structure_string": "Zn1 Cu3 H6 Cl2 O6\n1.0\n6.323010 -0.000000 -0.000000\n-3.161505 5.475886 0.000000\n-0.000000 -0.000000 5.723304\nZn Cu H Cl O\n1 3 6 2 6\ndirect\n0.000000 0.000000 0.500000 Zn\n0.000001 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500001 0.500000 0.500000 Cu\n0.800980 0.601960 0.174755 H\n0.601961 0.800980 0.825245 H\n0.199021 0.398040 0.825245 H\n0.800980 0.199021 0.174755 H\n0.199021 0.800980 0.825245 H\n0.398040 0.199021 0.174755 H\n0.333334 0.666667 0.121531 Cl\n0.666667 0.333333 0.878468 Cl\n0.822969 0.645937 0.342810 O\n0.645937 0.822969 0.657190 O\n0.822968 0.177032 0.342810 O\n0.354064 0.177032 0.342810 O\n0.177033 0.822969 0.657190 O\n0.177032 0.354064 0.657190 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cl-Cu-H-O-Zn",
"density": 3.594829621979597,
"density_atomic": 0.09083378756801681,
"volume": 198.1641466455586,
"volume_molar": 6.629846581582421,
"formula_full": "Zn1 Cu3 H6 Cl2 O6",
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},
{
"id": "jvasp-104904",
"created_at": "2022-09-04T14:36:48.537532Z",
"updated_at": "2022-09-04T14:36:48.537558Z",
"structure_string": "Zn1 Cu2 Sn1 Se3 S1\n1.0\n5.184476 0.004860 -2.307184\n-1.049629 5.082820 -2.314085\n0.016313 0.000896 6.939852\nZn Cu Sn Se S\n1 2 1 3 1\ndirect\n0.254174 0.736833 0.495417 Zn\n0.022713 0.018106 0.014869 Cu\n0.725805 0.253920 0.486240 Cu\n0.496853 0.494162 0.001824 Sn\n0.890642 0.898108 0.263086 Se\n0.097162 0.627325 0.739618 Se\n0.642012 0.105510 0.740042 Se\n0.370642 0.366038 0.258911 S\n",
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],
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"volume": 183.11674264205732,
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"formula_full": "Zn1 Cu2 Sn1 Se3 S1",
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"spacegroup": 1
},
{
"id": "jvasp-107018",
"created_at": "2022-09-04T14:36:55.244656Z",
"updated_at": "2022-09-04T14:36:55.244668Z",
"structure_string": "Zn1 Cu2 Sn1 Se2 S2\n1.0\n6.283056 -0.001564 2.826868\n3.790562 5.006324 2.767321\n0.003597 -0.007226 5.594189\nZn Cu Sn Se S\n1 2 1 2 2\ndirect\n0.010948 0.010947 0.989053 Zn\n0.238848 0.238847 0.261153 Cu\n0.738848 0.738847 0.761153 Cu\n0.503609 0.503608 0.496392 Sn\n0.104748 0.630208 0.369792 Se\n0.630210 0.104748 0.895252 Se\n0.380178 0.892615 0.619823 S\n0.892617 0.380177 0.107384 S\n",
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],
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"volume": 175.995747817555,
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"formula_full": "Zn1 Cu2 Sn1 Se2 S2",
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},
{
"id": "jvasp-108718",
"created_at": "2022-09-04T14:38:17.400584Z",
"updated_at": "2022-09-04T14:38:17.400605Z",
"structure_string": "Zn1 Cu2 Sn1 Se1 S3\n1.0\n5.048469 0.001295 -2.266345\n-1.004475 4.938192 -2.267540\n-0.007184 0.008771 6.782914\nZn Cu Sn Se S\n1 2 1 1 3\ndirect\n0.245914 0.763635 0.504803 Zn\n0.977505 0.980767 0.983893 Cu\n0.773393 0.246137 0.514141 Cu\n0.503694 0.506272 0.998536 Sn\n0.369721 0.358712 0.261288 Se\n0.888718 0.898307 0.257427 S\n0.106995 0.631243 0.740140 S\n0.634069 0.114921 0.739767 S\n",
"nsites": 8,
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],
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"density": 4.774665708561909,
"density_atomic": 0.04729559054513124,
"volume": 169.1489609875174,
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"formula_full": "Zn1 Cu2 Sn1 Se1 S3",
"formula_reduced": "ZnCu2SnSeS3",
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"spacegroup": 1
},
{
"id": "jvasp-59273",
"created_at": "2022-09-04T14:38:12.371337Z",
"updated_at": "2022-09-04T14:38:12.371357Z",
"structure_string": "Zn3 Ga1 B6 P1 O12\n1.0\n6.628302 0.000000 0.000000\n-2.209435 6.282905 0.000000\n-2.209435 -3.141453 5.441155\nZn Ga B P O\n3 1 6 1 12\ndirect\n0.000049 0.000001 0.665286 Zn\n0.000048 0.665285 -0.000000 Zn\n0.334764 0.334714 0.334715 Zn\n0.654529 -0.000000 -0.000000 Ga\n0.750351 0.247878 0.501676 B\n0.248676 0.746202 0.498325 B\n0.502473 0.752122 0.253798 B\n0.248676 0.498325 0.746203 B\n0.502474 0.253798 0.752123 B\n0.750351 0.501675 0.247878 B\n0.993740 -0.000000 -0.000000 P\n-0.000024 0.431474 0.713165 O\n0.720456 0.427072 -0.000000 O\n0.706950 0.275920 0.275920 O\n0.568501 0.568526 0.281691 O\n0.568501 0.281691 0.568526 O\n0.431030 0.724080 -0.000000 O\n0.286810 0.718309 0.286835 O\n0.293384 0.572928 0.572928 O\n0.431030 0.000001 0.724081 O\n-0.000025 0.713165 0.431474 O\n0.720457 0.000000 0.427073 O\n0.286811 0.286836 0.718310 O\n",
"nsites": 23,
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"elements": [
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],
"chemical_system": "B-Ga-O-P-Zn",
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"density_atomic": 0.10150184995392607,
"volume": 226.5968552340692,
"volume_molar": 5.9330354695343805,
"formula_full": "Zn3 Ga1 B6 P1 O12",
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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",
"nsites": 50,
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"elements": [
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"Cl"
],
"chemical_system": "C-Cl-H-N-Zn",
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"density_atomic": 0.08553564876713345,
"volume": 584.551595979853,
"volume_molar": 7.040503984946651,
"formula_full": "Zn2 H24 C4 N12 Cl8",
"formula_reduced": "ZnH12C2(N3Cl2)2",
"formula_anonymous": "AB2C4D6E12",
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"spacegroup": 2
},
{
"id": "jvasp-97938",
"created_at": "2022-09-04T14:36:13.042941Z",
"updated_at": "2022-09-04T14:36:13.042969Z",
"structure_string": "Zn2 H12 C4 N8 O8\n1.0\n6.193585 0.000000 -2.295582\n0.000000 5.037858 0.000000\n0.247348 0.000000 9.027577\nZn H C N O\n2 12 4 8 8\ndirect\n0.012890 0.779398 0.746237 Zn\n0.012890 0.220602 0.246237 Zn\n0.511509 0.937530 0.089633 H\n0.511509 0.062470 0.589633 H\n0.386012 0.004713 0.794347 H\n0.386012 0.995287 0.294347 H\n0.249122 0.174481 0.892610 H\n0.249122 0.825519 0.392610 H\n0.617534 0.579830 0.348241 H\n0.617534 0.420170 0.848241 H\n0.880065 0.353035 0.565044 H\n0.880065 0.646965 0.065044 H\n0.685460 0.482251 0.627717 H\n0.685460 0.517750 0.127717 H\n0.826075 0.103119 0.924853 C\n0.826075 0.896881 0.424853 C\n0.313351 0.606433 0.029513 C\n0.313351 0.393568 0.529514 C\n0.809310 0.526057 0.585647 N\n0.399846 0.841960 -0.000356 N\n0.399846 0.158041 0.499645 N\n0.290215 -0.012223 0.863430 N\n0.290215 0.012223 0.363429 N\n0.723315 0.670893 0.444451 N\n0.723315 0.329107 0.944451 N\n0.809310 0.473943 0.085647 N\n0.972725 0.003775 0.041010 O\n0.972725 0.996225 0.541010 O\n0.407343 0.511164 0.657736 O\n0.764718 0.004806 0.287974 O\n0.149106 0.488329 0.421918 O\n0.149106 0.511671 0.921918 O\n0.407343 0.488836 0.157735 O\n0.764718 -0.004806 0.787974 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Zn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Zn",
"density": 2.5152662369084595,
"density_atomic": 0.11949000886353682,
"volume": 284.54261844460643,
"volume_molar": 5.039869707330565,
"formula_full": "Zn2 H12 C4 N8 O8",
"formula_reduced": "ZnH6C2(NO)4",
"formula_anonymous": "AB2C4D4E6",
"energy_above_hull": 4.102995141176471,
"spacegroup": 7
}
]
}