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{
"id": "jvasp-42706",
"created_at": "2022-09-04T14:37:11.994442Z",
"updated_at": "2022-09-04T14:37:11.994461Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.196092 -0.025117 0.058785\n-0.141980 5.966928 0.187177\n0.012278 -1.632817 7.668217\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.406577 0.701593 0.018155 Li\n0.593423 0.298406 0.981846 Li\n0.914133 0.211961 0.519237 Li\n0.085866 0.788039 0.480765 Li\n0.083812 0.079228 0.831565 Mn\n0.916188 0.920772 0.168436 Mn\n0.564929 0.561893 0.353818 Fe\n0.435071 0.438107 0.646183 Fe\n0.418361 0.068907 0.335318 B\n0.581639 0.931093 0.664684 B\n0.927053 0.584600 0.829138 B\n0.072947 0.415400 0.170864 B\n0.066935 0.755808 0.936561 O\n0.662660 0.564067 0.849436 O\n0.427825 0.761027 0.564259 O\n0.941894 0.571989 0.291956 O\n0.337340 0.435933 0.150565 O\n0.933065 0.244192 0.063441 O\n0.464856 0.094269 0.785166 O\n0.058106 0.428011 0.708045 O\n0.572175 0.238973 0.435743 O\n0.157177 0.062576 0.363306 O\n0.535144 0.905730 0.214835 O\n0.842822 0.937423 0.636696 O\n",
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{
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"updated_at": "2022-09-04T14:35:55.192813Z",
"structure_string": "Sr2 Cu1 Ag2 S2 O2\n1.0\n3.908766 -0.000000 -0.862319\n-0.190237 3.904135 -0.862319\n0.180428 0.189435 10.107941\nSr Cu Ag S O\n2 1 2 2 2\ndirect\n0.586365 0.586364 0.172728 Sr\n0.413636 0.413634 0.827271 Sr\n0.000000 0.000000 0.000000 Cu\n0.750001 0.249999 0.500000 Ag\n0.250000 0.749999 0.500000 Ag\n0.843899 0.843897 0.687797 S\n0.156101 0.156101 0.312202 S\n0.500001 0.000000 -0.000000 O\n-0.000000 0.499999 -0.000000 O\n",
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"volume": 155.52773567607994,
"volume_molar": 10.406776848060302,
"formula_full": "Sr2 Cu1 Ag2 S2 O2",
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{
"id": "jvasp-86028",
"created_at": "2022-09-04T14:35:55.053282Z",
"updated_at": "2022-09-04T14:35:55.053296Z",
"structure_string": "Sc1 Cr2 Ag1 H4 O10\n1.0\n5.625996 0.004415 -0.028131\n-2.801138 4.921249 -2.130177\n-0.012009 -0.034161 7.322993\nSc Cr Ag H O\n1 2 1 4 10\ndirect\n0.000000 0.000000 0.000000 Sc\n0.637352 0.236832 0.317728 Cr\n0.362648 0.763167 0.682271 Cr\n-0.000000 0.000000 0.500000 Ag\n0.240293 0.491172 0.955825 H\n0.702637 0.436188 0.800283 H\n0.759707 0.508827 0.044174 H\n0.297363 0.563811 0.199716 H\n0.167464 0.918484 0.742633 O\n0.779266 0.580117 0.938710 O\n0.220734 0.419883 0.061289 O\n0.608466 0.298149 0.548874 O\n0.832536 0.081515 0.257366 O\n0.677765 0.966959 0.828916 O\n0.322235 0.033040 0.171083 O\n0.211288 0.475426 0.712300 O\n0.788712 0.524573 0.287699 O\n0.391534 0.701850 0.451125 O\n",
"nsites": 18,
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"elements": [
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"density_atomic": 0.0889204619184068,
"volume": 202.42809823139197,
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"formula_full": "Sc1 Cr2 Ag1 H4 O10",
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{
"id": "jvasp-45763",
"created_at": "2022-09-04T14:37:59.866550Z",
"updated_at": "2022-09-04T14:37:59.866573Z",
"structure_string": "Na4 Tm2 P2 C2 O14\n1.0\n0.000000 5.070907 0.010006\n6.905600 0.000000 0.000000\n0.000000 -0.180423 -9.303390\nNa Tm P C O\n4 2 2 2 14\ndirect\n0.234786 0.490233 0.211985 Na\n0.234786 0.009767 0.211985 Na\n0.765215 0.509767 0.788014 Na\n0.765215 0.990233 0.788014 Na\n0.778119 0.750000 0.369795 Tm\n0.221883 0.250000 0.630205 Tm\n0.696120 0.250000 0.415624 P\n0.303881 0.750000 0.584376 P\n0.727469 0.750000 0.079991 C\n0.272532 0.250000 0.920008 C\n0.470755 0.250000 0.829859 O\n0.194662 0.933759 0.655429 O\n0.194662 0.566241 0.655429 O\n0.776327 0.250000 0.579640 O\n0.611574 0.750000 0.592100 O\n0.388427 0.250000 0.407899 O\n0.960390 0.750000 0.143769 O\n0.805339 0.433759 0.344570 O\n0.805339 0.066241 0.344570 O\n0.529246 0.750000 0.170140 O\n0.039611 0.250000 0.856231 O\n0.307385 0.250000 0.054274 O\n0.223675 0.750000 0.420360 O\n0.692616 0.750000 0.945726 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.7708974368324992,
"density_atomic": 0.07367150972657119,
"volume": 325.77043811203305,
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"formula_full": "Na4 Tm2 P2 C2 O14",
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{
"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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],
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"density": 3.594829621979597,
"density_atomic": 0.09083378756801681,
"volume": 198.1641466455586,
"volume_molar": 6.629846581582421,
"formula_full": "Zn1 Cu3 H6 Cl2 O6",
"formula_reduced": "ZnCu3H6(ClO3)2",
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},
{
"id": "jvasp-30308",
"created_at": "2022-09-04T14:38:29.869911Z",
"updated_at": "2022-09-04T14:38:29.869931Z",
"structure_string": "Na4 Dy2 P2 C2 O14\n1.0\n9.393520 0.000000 -0.193788\n0.000000 6.972251 0.000000\n0.014736 0.000000 5.028516\nNa Dy P C O\n4 2 2 2 14\ndirect\n0.208504 0.488108 0.233576 Na\n0.208504 0.011891 0.233576 Na\n0.791497 0.511891 0.766424 Na\n0.791497 0.988108 0.766424 Na\n0.374876 0.750000 0.771703 Dy\n0.625124 0.250000 0.228297 Dy\n0.411528 0.250000 0.695567 P\n0.588472 0.750000 0.304433 P\n0.082745 0.750000 0.730700 C\n0.917255 0.250000 0.269301 C\n0.829525 0.250000 0.472092 O\n0.654688 0.931979 0.185020 O\n0.654688 0.568021 0.185020 O\n0.576639 0.250000 0.755457 O\n0.604582 0.750000 0.613277 O\n0.395418 0.250000 0.386723 O\n0.147119 0.750000 0.963696 O\n0.345313 0.431979 0.814981 O\n0.345313 0.068021 0.814981 O\n0.170475 0.750000 0.527909 O\n0.852881 0.250000 0.036304 O\n0.050481 0.250000 0.300742 O\n0.423362 0.750000 0.244543 O\n0.949519 0.750000 0.699259 O\n",
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{
"id": "jvasp-44574",
"created_at": "2022-09-04T14:38:10.614672Z",
"updated_at": "2022-09-04T14:38:10.614693Z",
"structure_string": "Na4 Mn2 As2 C2 O14\n1.0\n0.000000 5.311906 -0.108412\n6.650796 0.000000 0.000000\n0.000000 -0.156654 -9.118072\nNa Mn As C O\n4 2 2 2 14\ndirect\n0.785039 0.498603 0.221187 Na\n0.785039 0.001398 0.221187 Na\n0.214962 0.501398 0.778812 Na\n0.214962 0.998603 0.778812 Na\n0.228661 0.250000 0.349218 Mn\n0.771340 0.750000 0.650782 Mn\n0.304932 0.750000 0.428082 As\n0.695069 0.250000 0.571918 As\n0.302543 0.250000 0.072254 C\n0.697459 0.750000 0.927746 C\n0.497523 0.750000 0.848154 O\n0.773898 0.044577 0.675853 O\n0.773898 0.455423 0.675853 O\n0.162326 0.750000 0.595585 O\n0.367489 0.250000 0.545784 O\n0.632513 0.750000 0.454215 O\n0.089114 0.250000 0.150364 O\n0.226103 0.544578 0.324146 O\n0.226103 0.955423 0.324146 O\n0.502478 0.250000 0.151845 O\n0.910887 0.750000 0.849635 O\n0.704212 0.750000 0.065387 O\n0.837676 0.250000 0.404415 O\n0.295789 0.250000 0.934613 O\n",
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"elements": [
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],
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"formula_full": "Na4 Mn2 As2 C2 O14",
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{
"id": "jvasp-29006",
"created_at": "2022-09-04T14:37:47.126834Z",
"updated_at": "2022-09-04T14:37:47.126864Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.347535 0.000000 0.000000\n-1.673767 2.899051 -0.000020\n0.000000 -0.000370 35.949131\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.333336 0.666674 0.335849 Te\n0.333306 0.666615 0.229505 Te\n0.333368 0.666738 0.089095 Mo\n0.333305 0.666613 0.476945 W\n0.666656 0.333316 0.282666 W\n0.666664 0.333332 0.654184 W\n0.666692 0.333385 0.042787 Se\n0.666624 0.333250 0.430347 Se\n0.666717 0.333436 0.135481 Se\n0.666644 0.333290 0.523550 Se\n0.333341 0.666686 0.696588 S\n0.333330 0.666661 0.611751 S\n",
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],
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"volume": 348.8746216927191,
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{
"id": "jvasp-98642",
"created_at": "2022-09-04T14:35:52.011345Z",
"updated_at": "2022-09-04T14:35:52.011363Z",
"structure_string": "Na6 Ga2 P4 H4 O18\n1.0\n7.677393 3.590018 -0.867649\n-7.677393 3.590018 0.867649\n0.020146 -0.000000 7.036580\nNa Ga P H O\n6 2 4 4 18\ndirect\n0.234250 0.234250 -0.000000 Na\n0.765750 0.765750 0.000000 Na\n0.386679 0.613322 0.288456 Na\n0.613322 0.386679 0.711544 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 -0.000000 Ga\n0.881474 0.118527 0.300773 P\n0.118527 0.881473 0.699227 P\n0.619271 0.380730 0.226740 P\n0.380730 0.619271 0.773261 P\n0.942331 0.057670 0.611930 H\n0.057670 0.942331 0.388070 H\n0.812252 0.187749 0.813792 H\n0.187749 0.812251 0.186208 H\n0.651691 0.991252 0.237879 O\n0.116541 0.883459 0.470315 O\n0.883459 0.116541 0.529685 O\n0.026561 0.973440 0.760958 O\n0.973440 0.026560 0.239042 O\n0.348310 0.008748 0.762121 O\n0.991253 0.651691 0.762121 O\n0.008748 0.348309 0.237879 O\n0.520466 0.479535 0.219802 O\n0.176380 0.467604 0.886061 O\n0.467604 0.176380 0.113939 O\n0.823621 0.532397 0.113939 O\n0.332929 0.667071 0.571232 O\n0.667071 0.332929 0.428768 O\n0.479535 0.520466 0.780199 O\n0.759471 0.240529 0.878970 O\n0.532397 0.823620 0.886061 O\n0.240530 0.759471 0.121030 O\n",
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{
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"created_at": "2022-09-04T14:35:56.695854Z",
"updated_at": "2022-09-04T14:35:56.695882Z",
"structure_string": "Cu6 Bi2 Se4 Cl2 O16\n1.0\n6.390520 0.000000 0.000000\n-0.000000 7.214070 0.000000\n0.000000 0.000000 9.728592\nCu Bi Se Cl O\n6 2 4 2 16\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.750000 0.207424 0.750000 Cu\n0.250000 0.792576 0.250000 Cu\n0.750000 0.745169 0.750000 Bi\n0.250000 0.254831 0.250000 Bi\n0.250000 0.601184 0.941925 Se\n0.750000 0.398816 0.058075 Se\n0.750000 0.398816 0.441925 Se\n0.250000 0.601184 0.558075 Se\n0.750000 0.844259 0.250000 Cl\n0.250000 0.155741 0.750000 Cl\n0.038948 0.750124 0.583913 O\n0.250000 0.583611 0.118048 O\n0.750000 0.416389 0.881952 O\n0.961052 0.249876 0.083913 O\n0.461052 0.750124 0.916087 O\n0.538948 0.249876 0.416087 O\n0.038948 0.750124 0.916087 O\n0.750000 0.009501 0.886965 O\n0.461052 0.750124 0.583913 O\n0.961052 0.249876 0.416087 O\n0.250000 0.990499 0.386965 O\n0.750000 0.009501 0.613034 O\n0.250000 0.990499 0.113034 O\n0.750000 0.416389 0.618048 O\n0.538948 0.249876 0.083913 O\n0.250000 0.583611 0.381952 O\n",
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{
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{
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}