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{
"id": "jvasp-45911",
"created_at": "2022-09-04T14:38:10.897092Z",
"updated_at": "2022-09-04T14:38:10.897115Z",
"structure_string": "Li4 Fe2 Te1 W1 O12\n1.0\n5.002431 -0.002824 -0.002110\n0.000226 5.246881 -0.018991\n0.007384 0.506815 7.233771\nLi Fe Te W O\n4 2 1 1 12\ndirect\n0.994291 0.423141 0.717507 Li\n0.505271 0.932275 0.210386 Li\n0.001828 0.428950 0.210262 Li\n0.498171 0.927466 0.717401 Li\n0.999800 0.000559 0.497745 Fe\n0.499464 0.497244 0.001040 Fe\n0.499289 0.498804 0.499247 Te\n0.000104 0.995864 0.997153 W\n0.311710 0.203678 0.063667 O\n0.168207 0.325551 0.442101 O\n0.806734 0.319289 0.949670 O\n0.366622 0.519791 0.756188 O\n0.634028 0.521821 0.246679 O\n0.884794 0.009952 0.258273 O\n0.812135 0.701181 0.575903 O\n0.682662 0.815473 0.948505 O\n0.120246 0.014922 0.749505 O\n0.697945 0.192294 0.579660 O\n0.197906 0.695859 0.065869 O\n0.318787 0.833497 0.442034 O\n",
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{
"id": "jvasp-98944",
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"updated_at": "2022-09-04T14:38:13.224487Z",
"structure_string": "Mo4 H24 N4 O12 F8\n1.0\n4.277241 6.830653 -1.817842\n-4.277241 6.830653 1.817842\n0.009967 0.000000 7.891781\nMo H N O F\n4 24 4 12 8\ndirect\n0.984886 0.716570 0.739157 Mo\n0.716571 0.984885 0.760843 Mo\n0.015114 0.283429 0.260843 Mo\n0.283429 0.015114 0.239157 Mo\n0.666754 0.751749 0.327416 H\n0.751749 0.666754 0.172584 H\n0.248251 0.333245 0.827416 H\n0.806579 0.076629 0.368703 H\n0.076629 0.806578 0.131297 H\n0.193421 0.923370 0.631297 H\n0.923371 0.193421 0.868703 H\n0.757969 0.133367 0.145248 H\n0.133367 0.757969 0.354752 H\n0.242031 0.866632 0.854752 H\n0.866632 0.242031 0.645248 H\n0.333245 0.248250 0.672584 H\n0.885669 0.706843 0.338702 H\n0.706843 0.885669 0.161298 H\n0.630739 0.528290 0.865647 H\n0.369261 0.471709 0.134353 H\n0.471709 0.369261 0.365647 H\n0.577922 0.407698 0.733353 H\n0.528291 0.630738 0.634353 H\n0.422078 0.592301 0.266647 H\n0.592301 0.422078 0.233353 H\n0.114331 0.293156 0.661298 H\n0.293157 0.114330 0.838702 H\n0.407699 0.577921 0.766647 H\n0.535498 0.535497 0.750000 N\n0.464502 0.464502 0.250000 N\n0.246535 0.246534 0.750000 N\n0.753465 0.753465 0.250000 N\n0.158093 0.811701 0.243478 O\n0.197834 0.048874 0.446096 O\n0.811701 0.158093 0.256522 O\n0.841907 0.188298 0.756522 O\n0.188299 0.841906 0.743478 O\n0.048874 0.197833 0.053904 O\n0.568874 0.888247 0.767485 O\n0.951126 0.802166 0.946096 O\n0.431126 0.111752 0.232515 O\n0.111752 0.431126 0.267485 O\n0.888248 0.568873 0.732515 O\n0.802166 0.951125 0.553904 O\n0.762198 0.491401 0.086613 F\n0.089309 0.662146 0.532530 F\n0.662146 0.089309 0.967470 F\n0.910690 0.337853 0.467470 F\n0.337854 0.910690 0.032530 F\n0.237802 0.508599 0.913387 F\n0.508599 0.237801 0.586613 F\n0.491401 0.762198 0.413387 F\n",
"nsites": 52,
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],
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"density_atomic": 0.11270399951382278,
"volume": 461.3855783673619,
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"formula_full": "Mo4 H24 N4 O12 F8",
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"formula_anonymous": "ABC2D3E6",
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"spacegroup": 15
},
{
"id": "jvasp-52437",
"created_at": "2022-09-04T14:38:16.507248Z",
"updated_at": "2022-09-04T14:38:16.507268Z",
"structure_string": "Co2 P2 H12 N2 O10\n1.0\n4.752583 0.000000 0.000000\n0.000000 5.620982 0.000000\n0.000000 0.000000 8.835422\nCo P H N O\n2 2 12 2 10\ndirect\n0.520164 0.500000 0.022644 Co\n0.020165 0.000000 0.977356 Co\n0.086506 0.500000 0.808504 P\n0.586506 0.000000 0.191495 P\n0.594332 0.140801 0.808631 H\n0.594332 0.859199 0.808631 H\n0.094333 0.640801 0.191369 H\n0.149738 0.152488 0.593563 H\n0.149738 0.847512 0.593563 H\n0.094333 0.359199 0.191369 H\n0.649737 0.652488 0.406437 H\n0.979746 0.000000 0.454571 H\n0.479747 0.500000 0.545428 H\n0.342832 0.000000 0.462694 H\n0.842832 0.500000 0.537306 H\n0.649737 0.347512 0.406437 H\n0.655883 0.500000 0.472736 N\n0.155884 0.000000 0.527263 N\n0.731638 0.219467 0.112781 O\n0.731638 0.780533 0.112781 O\n0.231638 0.280533 0.887219 O\n0.231638 0.719467 0.887219 O\n0.768079 0.500000 0.830586 O\n0.154763 0.500000 0.637072 O\n0.268080 0.000000 0.169413 O\n0.215415 0.500000 0.208321 O\n0.654763 0.000000 0.362928 O\n0.715415 0.000000 0.791679 O\n",
"nsites": 28,
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],
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"density_atomic": 0.11862844273317646,
"volume": 236.03108457706597,
"volume_molar": 5.076472910923416,
"formula_full": "Co2 P2 H12 N2 O10",
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"formula_anonymous": "ABCD5E6",
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},
{
"id": "jvasp-10006",
"created_at": "2022-09-04T14:38:10.837451Z",
"updated_at": "2022-09-04T14:38:10.837478Z",
"structure_string": "Ba3 Y2 Cu2 Pt1 O10\n1.0\n5.855283 0.000000 0.000000\n-2.927642 6.059377 -1.707238\n0.000000 -0.009960 7.460535\nBa Y Cu Pt O\n3 2 2 1 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.847187 0.694374 0.460705 Ba\n0.152813 0.305626 0.539294 Ba\n0.311263 0.622526 0.126236 Y\n0.688737 0.377474 0.873763 Y\n0.410588 0.821174 0.800262 Cu\n0.589412 0.178826 0.199738 Cu\n0.500000 -0.000000 0.500000 Pt\n0.297209 0.036771 0.718715 O\n0.666844 0.333687 0.550170 O\n0.702791 0.963229 0.281284 O\n0.087209 0.632441 0.873014 O\n0.454768 0.367560 0.126985 O\n0.912791 0.367560 0.126985 O\n0.545232 0.632441 0.873014 O\n0.333156 0.666314 0.449829 O\n0.739561 0.036771 0.718715 O\n0.260439 0.963229 0.281284 O\n",
"nsites": 18,
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],
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"density": 6.727385630026477,
"density_atomic": 0.06802836871532775,
"volume": 264.59549655413605,
"volume_molar": 8.852396248395014,
"formula_full": "Ba3 Y2 Cu2 Pt1 O10",
"formula_reduced": "Ba3Y2Cu2PtO10",
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"spacegroup": 12
},
{
"id": "jvasp-10075",
"created_at": "2022-09-04T14:38:13.525105Z",
"updated_at": "2022-09-04T14:38:13.525146Z",
"structure_string": "Ca2 Mg2 As2 O8 F2\n1.0\n5.474670 -0.007016 -1.337521\n-1.966809 5.109180 -1.337521\n-0.012334 -0.017940 7.115142\nCa Mg As O F\n2 2 2 8 2\ndirect\n0.167708 0.332292 0.250000 Ca\n0.832293 0.667707 0.750000 Ca\n0.500000 -0.000000 -0.000000 Mg\n0.500000 -0.000000 0.500000 Mg\n0.821166 0.678833 0.250000 As\n0.178834 0.321166 0.750000 As\n0.759716 0.381335 0.073932 O\n0.118664 0.740284 0.426068 O\n0.171143 0.099803 0.881166 O\n0.400197 0.328857 0.618833 O\n0.828857 0.900196 0.118833 O\n0.599803 0.671142 0.381167 O\n0.240284 0.618664 0.926068 O\n0.881336 0.259716 0.573932 O\n0.417973 0.082027 0.250000 F\n0.582027 0.917973 0.750000 F\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.08054082238741084,
"volume": 198.65702293227298,
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"spacegroup": 15
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{
"id": "jvasp-44530",
"created_at": "2022-09-04T14:38:29.791449Z",
"updated_at": "2022-09-04T14:38:29.791463Z",
"structure_string": "Na6 V2 B2 As2 O14\n1.0\n0.000000 5.313745 0.001381\n6.678767 0.000000 0.000000\n0.000000 -0.217945 -9.098978\nNa V B As O\n6 2 2 2 14\ndirect\n0.235894 0.750000 0.074778 Na\n0.753662 0.000406 0.243287 Na\n0.753662 0.499594 0.243287 Na\n0.246338 0.500406 0.756713 Na\n0.246338 0.999594 0.756713 Na\n0.764105 0.250000 0.925222 Na\n0.219153 0.250000 0.326354 V\n0.780847 0.750000 0.673646 V\n0.723144 0.750000 0.938855 B\n0.276856 0.250000 0.061146 B\n0.287560 0.750000 0.423684 As\n0.712440 0.250000 0.576316 As\n0.529939 0.750000 0.828068 O\n0.794773 0.051324 0.689693 O\n0.794773 0.448676 0.689693 O\n0.391600 0.250000 0.537633 O\n0.128512 0.750000 0.585505 O\n0.871488 0.250000 0.414495 O\n0.678829 0.750000 0.083553 O\n0.205227 0.551324 0.310307 O\n0.205227 0.948676 0.310307 O\n0.470061 0.250000 0.171933 O\n0.039457 0.250000 0.124459 O\n0.960543 0.750000 0.875542 O\n0.608400 0.750000 0.462368 O\n0.321171 0.250000 0.916447 O\n",
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],
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"formula_full": "Na6 V2 B2 As2 O14",
"formula_reduced": "Na3VBAsO7",
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{
"id": "jvasp-45132",
"created_at": "2022-09-04T14:38:10.834119Z",
"updated_at": "2022-09-04T14:38:10.834144Z",
"structure_string": "Na6 Co2 Si2 C2 O14\n1.0\n0.000000 5.131422 -0.059917\n6.295769 0.000000 0.000000\n0.000000 -0.092561 -9.197250\nNa Co Si C O\n6 2 2 2 14\ndirect\n0.231465 0.750000 0.099265 Na\n0.747923 -0.001217 0.258680 Na\n0.747923 0.501217 0.258680 Na\n0.252077 0.498783 0.741321 Na\n0.252077 0.001217 0.741321 Na\n0.768535 0.250000 0.900735 Na\n0.211505 0.250000 0.352787 Co\n0.788495 0.750000 0.647213 Co\n0.679707 0.250000 0.569898 Si\n0.320293 0.750000 0.430102 Si\n0.277475 0.250000 0.058768 C\n0.722525 0.750000 0.941232 C\n0.487938 0.750000 0.894165 O\n0.741523 0.045409 0.679432 O\n0.741523 0.454591 0.679432 O\n0.359864 0.250000 0.541295 O\n0.157554 0.750000 0.580830 O\n0.842446 0.250000 0.419170 O\n0.775977 0.750000 0.078615 O\n0.258477 0.545409 0.320568 O\n0.258477 0.954591 0.320568 O\n0.512062 0.250000 0.105835 O\n0.080755 0.250000 0.150722 O\n0.919245 0.750000 0.849278 O\n0.640136 0.750000 0.458706 O\n0.224023 0.250000 0.921386 O\n",
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"formula_full": "Na6 Co2 Si2 C2 O14",
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{
"id": "jvasp-44533",
"created_at": "2022-09-04T14:38:30.266384Z",
"updated_at": "2022-09-04T14:38:30.266404Z",
"structure_string": "Li6 Mg2 P2 C2 O14\n1.0\n0.000000 5.011185 0.000118\n6.411563 0.000000 0.000000\n0.000000 -0.309525 -8.312246\nLi Mg P C O\n6 2 2 2 14\ndirect\n0.036285 0.517279 0.002479 Li\n0.417184 0.223996 0.823440 Li\n0.437673 0.388381 0.478832 Li\n0.562327 0.888380 0.521169 Li\n0.582816 0.723996 0.176560 Li\n0.963714 0.017280 -0.002479 Li\n0.050860 0.747757 0.723897 Mg\n0.949140 0.247757 0.276103 Mg\n0.043356 0.747931 0.334119 P\n0.956644 0.247932 0.665882 P\n0.533451 0.739436 0.868873 C\n0.466549 0.239437 0.131127 C\n0.924560 0.559691 0.236410 O\n0.952253 0.939713 0.232958 O\n0.537529 0.247121 0.281921 O\n0.349897 0.726952 0.358358 O\n0.912745 0.762873 0.499574 O\n0.087255 0.262873 0.500426 O\n0.354836 0.719819 0.976585 O\n0.462471 0.747120 0.718079 O\n0.047747 0.439713 0.767042 O\n0.075440 0.059691 0.763590 O\n0.783819 0.753649 0.913590 O\n0.216181 0.253649 0.086410 O\n0.650103 0.226952 0.641642 O\n0.645164 0.219819 0.023415 O\n",
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],
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"formula_full": "Li6 Mg2 P2 C2 O14",
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},
{
"id": "jvasp-117319",
"created_at": "2022-09-04T14:38:26.604712Z",
"updated_at": "2022-09-04T14:38:26.604733Z",
"structure_string": "Li4 V3 Cr3 Fe2 O16\n1.0\n5.729414 -0.000516 0.018714\n-2.848486 4.970661 -0.037331\n-0.000828 0.036475 9.284559\nLi V Cr Fe O\n4 3 3 2 16\ndirect\n0.331846 0.668164 0.108679 Li\n-0.001849 0.001847 0.004236 Li\n0.002027 0.997801 0.504556 Li\n0.665050 0.335047 0.612974 Li\n0.824097 0.651695 0.288050 V\n0.173017 0.827088 0.788648 V\n0.348248 0.175882 0.288076 V\n0.168425 0.343097 0.787997 Cr\n0.828656 0.171302 0.289118 Cr\n0.656989 0.831650 0.787993 Cr\n0.333897 0.666118 0.514571 Fe\n0.667098 0.332938 0.011414 Fe\n0.829674 0.170376 0.899317 O\n0.835424 0.661763 0.896301 O\n0.666167 0.333771 0.407521 O\n0.521346 0.045259 0.155417 O\n0.954750 0.478661 0.155398 O\n0.171199 0.828772 0.394121 O\n0.043065 0.525454 0.653437 O\n0.476755 0.523330 0.657637 O\n0.176869 0.338310 0.397984 O\n0.001639 0.998366 0.193078 O\n0.000867 0.999254 0.692678 O\n0.330113 0.669951 0.903982 O\n0.520322 0.479715 0.151285 O\n0.661646 0.823067 0.397972 O\n0.474628 0.956992 0.653417 O\n0.338310 0.164646 0.896303 O\n",
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"formula_full": "Li4 V3 Cr3 Fe2 O16",
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{
"id": "jvasp-40423",
"created_at": "2022-09-04T14:38:29.692510Z",
"updated_at": "2022-09-04T14:38:29.692536Z",
"structure_string": "K2 Zn1 H4 I4 O14\n1.0\n-0.000000 7.619858 0.000000\n-6.908883 3.809929 -0.044141\n2.008685 -3.809929 6.626683\nK Zn H I O\n2 1 4 4 14\ndirect\n0.024520 0.000000 0.000000 K\n0.497097 0.000000 0.000000 K\n0.960297 0.499999 0.500000 Zn\n0.573949 0.465960 0.369870 H\n0.343941 0.371121 0.470774 H\n0.244288 0.628876 0.529225 H\n0.670037 0.534040 0.630129 H\n0.007685 0.508798 0.992292 I\n0.554691 0.961370 0.515744 I\n0.000319 0.038629 0.484257 I\n0.524193 0.491200 0.007707 I\n0.060932 0.582089 0.834741 O\n0.604473 0.103383 0.785548 O\n0.251290 0.851220 0.584541 O\n0.839648 0.818135 0.535423 O\n0.691226 0.499999 0.500000 O\n0.223559 0.499999 0.500000 O\n0.438297 0.766256 0.129836 O\n0.517970 0.148778 0.415459 O\n0.922308 0.896616 0.214451 O\n0.808279 0.417911 0.165260 O\n0.074717 0.233744 0.870164 O\n0.433452 0.414845 0.134029 O\n0.122362 0.181862 0.464576 O\n0.714268 0.585153 0.865971 O\n",
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"formula_reduced": "K2ZnH4(I2O7)2",
"formula_anonymous": "AB2C4D4E14",
"energy_above_hull": 1.97264722,
"spacegroup": 5
},
{
"id": "jvasp-24326",
"created_at": "2022-09-04T14:38:29.567802Z",
"updated_at": "2022-09-04T14:38:29.567826Z",
"structure_string": "Rb2 Mg2 As2 H24 O20\n1.0\n6.210296 0.000000 0.000000\n0.000000 6.973018 0.000000\n0.000000 0.000000 11.515192\nRb Mg As H O\n2 2 2 24 20\ndirect\n0.650597 0.000000 0.730894 Rb\n0.349404 0.500000 0.230894 Rb\n0.613249 0.000000 0.386497 Mg\n0.386752 0.500000 0.886497 Mg\n0.984158 0.500000 0.519901 As\n0.015842 0.000000 0.019901 As\n0.809715 0.677883 0.316977 H\n0.006622 0.384566 0.004727 H\n0.993379 0.884566 0.504727 H\n0.358706 0.760588 0.519382 H\n0.598628 0.321594 0.533160 H\n0.162536 0.000000 0.353636 H\n0.598628 0.678406 0.533160 H\n0.006622 0.615435 0.004727 H\n0.783852 0.203705 0.198778 H\n0.783852 0.796295 0.198778 H\n0.216149 0.296295 0.698778 H\n0.276743 0.000000 0.225914 H\n0.216149 0.703705 0.698778 H\n0.190286 0.177883 0.816977 H\n0.641294 0.260587 0.019382 H\n0.723258 0.500000 0.725914 H\n0.401373 0.821594 0.033160 H\n0.190286 0.822117 0.816977 H\n0.809715 0.322117 0.316977 H\n0.358706 0.239413 0.519382 H\n0.837464 0.500000 0.853636 H\n0.641294 0.739413 0.019382 H\n0.401373 0.178406 0.033160 H\n0.993379 0.115434 0.504727 H\n0.282879 0.722251 0.777623 O\n0.717121 0.222250 0.277623 O\n0.114947 0.704221 0.565710 O\n0.070048 0.500000 0.963577 O\n0.486176 0.707494 0.004047 O\n0.697454 0.500000 0.812600 O\n0.929953 0.000000 0.463577 O\n0.513825 0.207494 0.504047 O\n0.041339 0.000000 0.871745 O\n0.267377 0.000000 0.084506 O\n0.885054 0.204221 0.065710 O\n0.885054 0.795780 0.065710 O\n0.282879 0.277750 0.777623 O\n0.513825 0.792507 0.504047 O\n0.486176 0.292506 0.004047 O\n0.732623 0.500000 0.584506 O\n0.958662 0.500000 0.371745 O\n0.302546 0.000000 0.312601 O\n0.114947 0.295780 0.565710 O\n0.717121 0.777750 0.277623 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Rb",
"Mg",
"As",
"H",
"O"
],
"chemical_system": "As-H-Mg-O-Rb",
"density": 2.3761825571193995,
"density_atomic": 0.10026878075935881,
"volume": 498.65969867528423,
"volume_molar": 6.005997793523495,
"formula_full": "Rb2 Mg2 As2 H24 O20",
"formula_reduced": "RbMgAs(H6O5)2",
"formula_anonymous": "ABCD10E12",
"energy_above_hull": 2.7834998320000004,
"spacegroup": 31
},
{
"id": "jvasp-112360",
"created_at": "2022-09-04T14:38:26.617275Z",
"updated_at": "2022-09-04T14:38:26.617299Z",
"structure_string": "Li4 Al2 Cr4 Sb2 O16\n1.0\n5.847101 -0.005946 0.026503\n2.956406 5.044630 0.026503\n-0.006831 -0.003910 9.542702\nLi Al Cr Sb O\n4 2 4 2 16\ndirect\n0.334201 0.334200 0.598241 Li\n0.665572 0.665571 0.093147 Li\n0.001577 0.001577 0.007031 Li\n0.998243 0.998241 0.513575 Li\n0.340277 0.830141 0.785678 Al\n0.830142 0.340276 0.785678 Al\n0.168479 0.660600 0.285981 Cr\n0.830068 0.830066 0.785808 Cr\n0.168800 0.168800 0.285630 Cr\n0.660601 0.168478 0.285981 Cr\n0.333970 0.333970 0.009397 Sb\n0.664786 0.664785 0.514175 Sb\n0.331747 0.331747 0.392761 O\n0.517061 0.517060 0.662728 O\n0.484764 0.032099 0.158577 O\n0.032100 0.484763 0.158577 O\n0.483095 0.483095 0.159431 O\n0.659831 0.659830 0.887234 O\n0.836470 0.323559 0.404998 O\n0.008099 0.008099 0.700531 O\n0.836529 0.836528 0.405963 O\n0.169691 0.676594 0.900275 O\n0.676594 0.169690 0.900275 O\n0.165122 0.165121 0.898323 O\n0.965479 0.513107 0.661723 O\n0.000046 0.000046 0.190949 O\n0.323560 0.836469 0.404998 O\n0.513108 0.965477 0.661723 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Al",
"Cr",
"Sb",
"O"
],
"chemical_system": "Al-Cr-Li-O-Sb",
"density": 4.653142137412998,
"density_atomic": 0.09941596614539702,
"volume": 281.644901574961,
"volume_molar": 6.057518720074147,
"formula_full": "Li4 Al2 Cr4 Sb2 O16",
"formula_reduced": "Li2AlCr2SbO8",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 2.797474407142857,
"spacegroup": 8
}
]
}