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{
"id": "jvasp-111843",
"created_at": "2022-09-04T14:38:39.111455Z",
"updated_at": "2022-09-04T14:38:39.111481Z",
"structure_string": "Hf2 Cr2 Ag2 S8\n1.0\n6.450503 0.034247 -3.558295\n-2.171389 6.014021 -3.658996\n-0.026958 -0.034247 7.366799\nHf Cr Ag S\n2 2 2 8\ndirect\n0.750000 0.750112 0.000111 Hf\n0.250000 0.749888 0.499887 Hf\n0.249981 0.250000 0.499981 Cr\n0.250019 0.750000 0.000018 Cr\n0.862321 0.112321 0.749999 Ag\n0.637678 0.387679 0.249999 Ag\n0.469392 0.505359 0.963983 S\n0.487020 0.501681 0.514736 S\n0.041374 0.505408 0.536015 S\n0.486944 0.972284 0.985262 S\n0.030607 0.994591 0.035964 S\n0.012979 0.527715 0.014660 S\n0.458625 0.994641 0.464034 S\n0.013055 0.998319 0.485339 S\n",
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{
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"created_at": "2022-09-04T14:38:31.147495Z",
"updated_at": "2022-09-04T14:38:31.147525Z",
"structure_string": "Li2 Co2 Ni2 O8\n1.0\n4.913067 -0.007566 -2.829625\n-1.636060 4.638568 -2.819939\n-0.016893 0.007566 5.669631\nLi Co Ni O\n2 2 2 8\ndirect\n0.128882 0.878882 0.250000 Li\n0.871119 0.121118 0.750000 Li\n0.000000 0.500001 0.500000 Co\n0.500000 0.500000 -0.000001 Co\n0.500001 0.500000 0.500000 Ni\n0.500000 -0.000000 -0.000001 Ni\n0.263517 0.292335 0.528818 O\n0.263309 0.736502 0.526807 O\n0.709695 0.736502 0.973193 O\n0.263518 0.734701 0.971182 O\n0.736484 0.265300 0.028817 O\n0.736693 0.263499 0.473193 O\n0.290307 0.263499 0.026806 O\n0.736484 0.707665 0.471182 O\n",
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"volume": 129.05617714016756,
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{
"id": "jvasp-112387",
"created_at": "2022-09-04T14:38:40.202107Z",
"updated_at": "2022-09-04T14:38:40.202135Z",
"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n3.455736 -0.000000 0.000000\n0.000000 11.201095 0.000000\n0.000000 -0.000000 12.860619\nTi Cr Ag S\n4 4 4 16\ndirect\n-0.000000 0.800454 0.115571 Ti\n0.500001 0.199546 0.615571 Ti\n-0.000000 0.822768 0.588812 Ti\n0.500001 0.177232 0.088812 Ti\n0.500001 0.691685 0.888725 Cr\n-0.000000 0.308315 0.388725 Cr\n0.500001 0.663112 0.409293 Cr\n-0.000000 0.336887 0.909293 Cr\n0.500001 0.005082 0.818312 Ag\n-0.000000 0.498645 0.187008 Ag\n0.000000 -0.005082 0.318312 Ag\n0.500001 0.501354 0.687008 Ag\n0.500001 0.950965 0.146080 S\n-0.000000 0.548131 0.848706 S\n-0.000000 0.130308 0.962210 S\n0.500001 0.377466 0.032353 S\n0.500001 0.869691 0.462210 S\n-0.000000 0.622533 0.532353 S\n0.500001 0.164856 0.428742 S\n0.500001 0.784895 0.714826 S\n-0.000000 0.835144 0.928742 S\n0.500001 0.656138 0.069157 S\n-0.000000 0.215104 0.214826 S\n0.500001 0.285275 0.790205 S\n0.500001 0.451869 0.348706 S\n-0.000000 0.714724 0.290205 S\n-0.000000 0.343861 0.569157 S\n-0.000000 0.049035 0.646080 S\n",
"nsites": 28,
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"elements": [
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"density": 4.483056483339446,
"density_atomic": 0.056246450520955074,
"volume": 497.8091904584872,
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"formula_full": "Ti4 Cr4 Ag4 S16",
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"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-112710",
"created_at": "2022-09-04T14:38:43.538800Z",
"updated_at": "2022-09-04T14:38:43.538828Z",
"structure_string": "As2 H2 Pb2 O8\n1.0\n6.676929 -0.000000 0.000000\n0.000000 4.895341 0.401755\n-0.000000 -0.081907 5.876998\nAs H Pb O\n2 2 2 8\ndirect\n0.796541 0.509202 0.258654 As\n0.203459 0.509202 0.758655 As\n0.523003 0.477712 0.016069 H\n0.476997 0.477711 0.516069 H\n0.215143 0.995482 0.236872 Pb\n0.784857 0.995482 0.736872 Pb\n0.929661 0.247542 0.393288 O\n0.933970 0.744847 0.095758 O\n0.066030 0.744847 0.595758 O\n0.070339 0.247542 0.893288 O\n0.637347 0.342484 0.069379 O\n0.640879 0.666730 0.441976 O\n0.359122 0.666730 0.941976 O\n0.362653 0.342483 0.569380 O\n",
"nsites": 14,
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],
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"density_atomic": 0.07279747741033528,
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"volume_molar": 8.272458022213032,
"formula_full": "As2 H2 Pb2 O8",
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"spacegroup": 7
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{
"id": "jvasp-109131",
"created_at": "2022-09-04T14:38:20.101921Z",
"updated_at": "2022-09-04T14:38:20.101943Z",
"structure_string": "Yb1 Ga1 Co1 O4\n1.0\n3.375458 0.021935 7.771981\n1.632530 2.954496 7.771981\n0.036907 0.021935 8.473255\nYb Ga Co O\n1 1 1 4\ndirect\n0.998487 0.998492 0.998483 Yb\n0.784918 0.784923 0.784915 Ga\n0.213786 0.213787 0.213785 Co\n0.711941 0.711945 0.711938 O\n0.284169 0.284170 0.284168 O\n0.868344 0.868349 0.868341 O\n0.133551 0.133551 0.133550 O\n",
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],
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"density": 7.31095261510292,
"density_atomic": 0.0842762727957646,
"volume": 83.06015166289832,
"volume_molar": 7.145713212298883,
"formula_full": "Yb1 Ga1 Co1 O4",
"formula_reduced": "YbGaCoO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 160
},
{
"id": "jvasp-57445",
"created_at": "2022-09-04T14:38:32.065194Z",
"updated_at": "2022-09-04T14:38:32.065223Z",
"structure_string": "Mn4 V4 Ag4 O16\n1.0\n5.377234 0.000000 0.000000\n-0.000000 6.757470 0.000000\n0.000000 0.000000 9.572377\nMn V Ag O\n4 4 4 16\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.978199 0.750000 0.678105 V\n0.478200 0.250000 0.821895 V\n0.021800 0.250000 0.321895 V\n0.521799 0.750000 0.178105 V\n0.503102 0.750000 0.847254 Ag\n0.003102 0.250000 0.652747 Ag\n0.496898 0.250000 0.152747 Ag\n0.996897 0.750000 0.347254 Ag\n0.684848 0.548338 0.113517 O\n0.184848 0.451662 0.386483 O\n0.684848 0.951662 0.113517 O\n0.184848 0.048338 0.386483 O\n0.315152 0.451662 0.886483 O\n0.815151 0.548338 0.613517 O\n0.211394 0.750000 0.116691 O\n0.437437 0.250000 0.635188 O\n0.788605 0.250000 0.883309 O\n0.288606 0.750000 0.616691 O\n0.562562 0.750000 0.364813 O\n0.062563 0.250000 0.135188 O\n0.815151 0.951662 0.613517 O\n0.937436 0.750000 0.864813 O\n0.711394 0.250000 0.383309 O\n0.315152 0.048338 0.886483 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Ag-Mn-O-V",
"density": 5.303871832034662,
"density_atomic": 0.08049986915022779,
"volume": 347.8266523358786,
"volume_molar": 7.480932358736585,
"formula_full": "Mn4 V4 Ag4 O16",
"formula_reduced": "MnVAgO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-55464",
"created_at": "2022-09-04T14:38:32.014013Z",
"updated_at": "2022-09-04T14:38:32.014048Z",
"structure_string": "Na4 Mn4 As4 O16\n1.0\n5.215440 -0.000000 0.000000\n-0.000000 6.405857 0.000000\n0.000000 0.000000 10.846305\nNa Mn As O\n4 4 4 16\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.491497 0.250000 0.780847 Mn\n0.991497 0.750000 0.719153 Mn\n0.008503 0.250000 0.280847 Mn\n0.508503 0.750000 0.219153 Mn\n0.555988 0.250000 0.103867 As\n0.055988 0.750000 0.396133 As\n0.444012 0.750000 0.896133 As\n0.944012 0.250000 0.603866 As\n0.328975 0.750000 0.045888 O\n0.828975 0.250000 0.454111 O\n0.271647 0.250000 0.610557 O\n0.771647 0.750000 0.889442 O\n0.728353 0.750000 0.389442 O\n0.228353 0.250000 0.110557 O\n0.794756 0.458838 0.677409 O\n0.794756 0.041163 0.677409 O\n0.205244 0.958838 0.322591 O\n0.705244 0.041163 0.177409 O\n0.205244 0.541163 0.322591 O\n0.705244 0.458838 0.177409 O\n0.671025 0.250000 0.954111 O\n0.294756 0.958838 0.822591 O\n0.294756 0.541163 0.822591 O\n0.171025 0.750000 0.545888 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.9747748193274752,
"density_atomic": 0.07726948640418206,
"volume": 362.3681391324034,
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"formula_full": "Na4 Mn4 As4 O16",
"formula_reduced": "NaMnAsO4",
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},
{
"id": "jvasp-110997",
"created_at": "2022-09-04T14:38:37.074081Z",
"updated_at": "2022-09-04T14:38:37.074105Z",
"structure_string": "Sr1 Nd1 Ga1 O4\n1.0\n3.697548 0.012152 -5.740620\n-0.309818 3.684565 -5.740620\n-0.011136 -0.012152 6.828356\nSr Nd Ga O\n1 1 1 4\ndirect\n0.643796 0.643796 0.000000 Sr\n0.359975 0.359975 0.000000 Nd\n0.006399 0.006399 0.000000 Ga\n0.992108 0.492109 0.500000 O\n0.492108 0.992110 0.500001 O\n0.834737 0.834737 0.000000 O\n0.170877 0.170877 0.000000 O\n",
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"elements": [
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],
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"density": 6.5600246970006495,
"density_atomic": 0.07564302701946575,
"volume": 92.5399243766202,
"volume_molar": 7.961263578796601,
"formula_full": "Sr1 Nd1 Ga1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 107
},
{
"id": "jvasp-46833",
"created_at": "2022-09-04T14:38:31.689159Z",
"updated_at": "2022-09-04T14:38:31.689180Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n0.000000 6.007370 0.000075\n4.777976 0.000000 0.000000\n0.000000 -0.001973 -10.126922\nLi V Si O\n4 4 4 16\ndirect\n0.006429 0.727087 0.784505 Li\n0.006429 0.272913 0.284505 Li\n0.506637 0.227100 0.715493 Li\n0.506636 0.772901 0.215493 Li\n0.256528 0.750012 0.499999 V\n0.256528 0.249989 0.999999 V\n0.756530 0.249989 -0.000001 V\n0.756530 0.750011 0.499998 V\n0.006571 0.828915 0.093617 Si\n0.006571 0.171086 0.593616 Si\n0.506487 0.328935 0.406383 Si\n0.506487 0.671065 0.906383 Si\n0.232848 0.975017 0.152466 O\n0.506511 0.984022 0.415669 O\n0.506511 0.015979 0.915669 O\n0.232848 0.024984 0.652466 O\n0.780365 0.024955 0.652493 O\n0.006501 0.014140 0.442193 O\n0.506557 0.485884 0.557806 O\n0.280210 0.524965 0.847533 O\n0.732692 0.475063 0.347504 O\n0.006547 0.484000 0.084331 O\n0.006547 0.516001 0.584331 O\n0.732692 0.524938 0.847504 O\n0.780365 0.975046 0.152493 O\n0.506557 0.514117 0.057806 O\n0.280210 0.475035 0.347533 O\n0.006501 0.985860 0.942193 O\n",
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"formula_full": "Li4 V4 Si4 O16",
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},
{
"id": "jvasp-119545",
"created_at": "2022-09-04T14:38:35.298278Z",
"updated_at": "2022-09-04T14:38:35.298304Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n5.499597 0.019473 0.630674\n-1.258904 5.808342 -1.355900\n-0.183575 0.157725 9.293835\nLi Fe P O\n4 4 4 16\ndirect\n0.320095 0.333939 0.030771 Li\n0.679924 0.666064 0.969225 Li\n0.845556 0.516875 0.272207 Li\n0.154442 0.483103 0.727794 Li\n0.221782 -0.001347 0.743852 Fe\n0.783630 0.851749 0.661987 Fe\n0.778218 0.001337 0.256152 Fe\n0.216372 0.148262 0.338005 Fe\n0.662804 0.297972 0.567694 P\n0.337188 0.702038 0.432305 P\n0.805604 0.189487 0.948782 P\n0.194404 0.810507 0.051219 P\n0.812887 0.540757 0.629524 O\n0.187101 0.459257 0.370467 O\n0.395226 0.253780 0.637717 O\n0.604771 0.746218 0.362287 O\n0.819991 0.133564 0.596926 O\n0.180015 0.866457 0.403074 O\n0.696755 0.934159 0.878206 O\n0.641488 0.343737 0.921201 O\n0.162158 0.785201 0.883156 O\n0.837835 0.214784 0.116845 O\n0.074596 0.253647 0.875308 O\n0.925416 0.746341 0.124694 O\n0.640621 0.263080 0.396984 O\n0.358538 0.656270 0.078800 O\n0.303245 0.065841 0.121790 O\n0.359367 0.736918 0.603015 O\n",
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],
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"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
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},
{
"id": "jvasp-55805",
"created_at": "2022-09-04T14:38:34.560258Z",
"updated_at": "2022-09-04T14:38:34.560284Z",
"structure_string": "Li4 Mn4 As4 O16\n1.0\n4.955989 0.000000 0.000000\n0.000000 6.166788 0.000000\n0.000000 0.000000 10.747710\nLi Mn As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.014795 0.750000 0.276316 Mn\n0.985205 0.250000 0.723684 Mn\n0.485205 0.750000 0.776316 Mn\n0.514796 0.250000 0.223684 Mn\n0.570565 0.750000 0.089651 As\n0.929436 0.750000 0.589651 As\n0.429435 0.250000 0.910349 As\n0.070565 0.250000 0.410349 As\n0.282767 0.250000 0.056276 O\n0.717233 0.750000 0.943724 O\n0.274322 0.750000 0.592576 O\n0.724182 0.967626 0.164881 O\n0.725679 0.250000 0.407424 O\n0.225679 0.750000 0.092576 O\n0.224182 0.032374 0.335119 O\n0.224182 0.467626 0.335119 O\n0.775819 0.532374 0.664881 O\n0.275819 0.032374 0.835119 O\n0.775819 0.967626 0.664881 O\n0.724182 0.532374 0.164881 O\n0.217233 0.250000 0.556276 O\n0.774322 0.250000 0.907424 O\n0.275819 0.467626 0.835119 O\n0.782767 0.750000 0.443724 O\n",
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"formula_full": "Li4 Mn4 As4 O16",
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{
"id": "jvasp-120450",
"created_at": "2022-09-04T14:38:38.002723Z",
"updated_at": "2022-09-04T14:38:38.002742Z",
"structure_string": "Dy4 Mo4 Br4 O16\n1.0\n6.561581 -0.042048 -2.046664\n-1.013001 6.884378 -1.848995\n-0.028287 0.097704 10.877549\nDy Mo Br O\n4 4 4 16\ndirect\n0.647933 0.121983 0.732747 Dy\n0.352067 0.878017 0.267254 Dy\n0.387616 0.657209 0.766996 Dy\n0.612384 0.342790 0.233005 Dy\n0.731682 0.811935 0.132828 Mo\n0.268317 0.188065 0.867173 Mo\n0.776097 0.597527 0.627414 Mo\n0.223902 0.402472 0.372586 Mo\n0.814984 0.289577 0.022273 Br\n0.185016 0.710423 0.977728 Br\n0.742357 0.010584 0.481219 Br\n0.257643 0.989416 0.518782 Br\n0.330467 0.488340 0.549490 O\n0.669533 0.511660 0.450511 O\n0.273362 0.586114 0.299590 O\n0.726638 0.413886 0.700411 O\n0.956983 0.340031 0.331251 O\n0.043017 0.659968 0.668749 O\n0.599350 0.014147 0.176871 O\n0.331509 0.273923 0.042128 O\n0.375884 0.354605 0.797518 O\n0.624115 0.645395 0.202483 O\n-0.000233 0.128546 0.793630 O\n0.000233 0.871453 0.206370 O\n0.655518 0.794536 0.702142 O\n0.668490 0.726076 0.957873 O\n0.400650 0.985853 0.823130 O\n0.344481 0.205464 0.297859 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Dy",
"Mo",
"Br",
"O"
],
"chemical_system": "Br-Dy-Mo-O",
"density": 5.432966311701586,
"density_atomic": 0.05692342407371786,
"volume": 491.88889206206227,
"volume_molar": 10.57937195099352,
"formula_full": "Dy4 Mo4 Br4 O16",
"formula_reduced": "DyMoBrO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.389277215,
"spacegroup": 2
}
]
}