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"results": [
{
"id": "jvasp-4237",
"created_at": "2022-09-04T14:38:06.632272Z",
"updated_at": "2022-09-04T14:38:06.632294Z",
"structure_string": "Ga4 Br12\n1.0\n0.000000 8.863864 -0.060489\n5.539479 0.000000 0.000000\n0.000000 -3.390950 -10.390360\nGa Br\n4 12\ndirect\n0.703047 0.001563 0.050098 Ga\n0.296952 0.501563 0.449902 Ga\n0.296952 0.998438 0.949902 Ga\n0.703047 0.498438 0.550098 Ga\n0.832298 0.746557 0.213065 Br\n0.167701 0.246557 0.286935 Br\n0.167701 0.253443 0.786935 Br\n0.832298 0.753444 0.713065 Br\n0.831551 0.257475 0.950653 Br\n0.168449 0.757475 0.549347 Br\n0.168449 0.742525 0.049347 Br\n0.831551 0.242525 0.450653 Br\n0.500724 0.771112 0.882212 Br\n0.499275 0.271112 0.617788 Br\n0.499275 0.228888 0.117788 Br\n0.500724 0.728888 0.382212 Br\n",
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{
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"structure_string": "Er2 Ag2 P4 Se12\n1.0\n3.307377 -5.728544 0.000000\n3.307377 5.728544 0.000000\n0.000000 0.000000 13.496468\nEr Ag P Se\n2 2 4 12\ndirect\n0.000000 0.000000 0.250000 Er\n0.000000 0.000000 0.750000 Er\n0.333334 0.666667 0.250000 Ag\n0.666667 0.333334 0.750000 Ag\n0.666667 0.333334 0.334771 P\n0.666667 0.333334 0.165229 P\n0.333334 0.666667 0.665229 P\n0.333334 0.666667 0.834771 P\n0.341044 0.321868 0.384063 Se\n0.678133 0.658957 0.115937 Se\n0.341044 0.019176 0.115937 Se\n0.980825 0.321868 0.115937 Se\n0.019176 0.341044 0.615937 Se\n0.658957 0.980825 0.884063 Se\n0.658957 0.678133 0.615937 Se\n0.321868 0.341044 0.884063 Se\n0.678133 0.019176 0.384063 Se\n0.019176 0.678133 0.884063 Se\n0.321868 0.980825 0.615937 Se\n0.980825 0.658957 0.384063 Se\n",
"nsites": 20,
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"formula_full": "Er2 Ag2 P4 Se12",
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{
"id": "jvasp-49149",
"created_at": "2022-09-04T14:36:36.168133Z",
"updated_at": "2022-09-04T14:36:36.168150Z",
"structure_string": "Er2 Ag2 P4 Se12\n1.0\n3.307121 -5.728100 0.000000\n3.307121 5.728100 -0.000000\n0.000000 -0.000000 13.500076\nEr Ag P Se\n2 2 4 12\ndirect\n0.000000 0.000000 0.250000 Er\n0.000000 0.000000 0.750000 Er\n0.333333 0.666667 0.250000 Ag\n0.666667 0.333333 0.750000 Ag\n0.666667 0.333333 0.334749 P\n0.666667 0.333333 0.165251 P\n0.333333 0.666667 0.665251 P\n0.333333 0.666667 0.834749 P\n0.341035 0.321880 0.384047 Se\n0.678120 0.658965 0.115954 Se\n0.341035 0.019154 0.115954 Se\n0.980846 0.321880 0.115954 Se\n0.019154 0.341035 0.615954 Se\n0.658965 0.980846 0.884047 Se\n0.658965 0.678120 0.615954 Se\n0.321880 0.341035 0.884047 Se\n0.678120 0.019154 0.384047 Se\n0.019154 0.678120 0.884047 Se\n0.321880 0.980846 0.615954 Se\n0.980846 0.658965 0.384047 Se\n",
"nsites": 20,
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"volume": 511.4779140177097,
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{
"id": "jvasp-60029",
"created_at": "2022-09-04T14:37:33.729842Z",
"updated_at": "2022-09-04T14:37:33.729861Z",
"structure_string": "Ca2 V6 P8 O28\n1.0\n0.000000 7.478854 -0.007388\n7.737086 0.000000 0.000000\n0.000000 -3.517404 -8.837671\nCa V P O\n2 6 8 28\ndirect\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.811576 0.127791 0.473812 V\n0.188424 0.627791 0.026188 V\n0.188424 0.872210 0.526188 V\n0.811576 0.372209 0.973812 V\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.125444 0.294816 0.810652 P\n0.874556 0.705185 0.189348 P\n0.125444 0.205184 0.310653 P\n0.874556 0.794816 0.689348 P\n0.596448 0.066583 0.705962 P\n0.596447 0.433418 0.205962 P\n0.403553 0.933418 0.294038 P\n0.403553 0.566583 0.794038 P\n0.326212 0.380108 0.822117 O\n0.603762 0.525640 0.796783 O\n0.396238 0.025640 0.703217 O\n0.396238 0.474361 0.203217 O\n0.603762 0.974361 0.296783 O\n0.010580 0.283509 0.640493 O\n0.010579 0.216491 0.140493 O\n0.989421 0.716491 0.359508 O\n0.034604 0.420790 0.889527 O\n0.965396 0.920790 0.610474 O\n0.673788 0.880108 0.677883 O\n0.989421 0.783509 0.859508 O\n0.673788 0.619893 0.177883 O\n0.273822 0.881145 0.129319 O\n0.385179 0.692826 0.910722 O\n0.614821 0.192825 0.589278 O\n0.614821 0.307175 0.089278 O\n0.385179 0.807175 0.410722 O\n0.726178 0.118856 0.870681 O\n0.273822 0.618856 0.629319 O\n0.965396 0.579210 0.110474 O\n0.726178 0.381145 0.370681 O\n0.178775 0.124050 0.896004 O\n0.821225 0.624051 0.603996 O\n0.821225 0.875950 0.103996 O\n0.178775 0.375950 0.396004 O\n0.326212 0.119892 0.322117 O\n0.034604 0.079210 0.389527 O\n",
"nsites": 44,
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"elements": [
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"density_atomic": 0.08600657448927816,
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"volume_molar": 7.001953973589238,
"formula_full": "Ca2 V6 P8 O28",
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{
"id": "jvasp-96923",
"created_at": "2022-09-04T14:36:13.077885Z",
"updated_at": "2022-09-04T14:36:13.077909Z",
"structure_string": "Rb8 Mn4 O16\n1.0\n6.016144 -0.000000 0.000000\n0.000000 7.988886 0.000000\n0.000000 0.000000 10.644667\nRb Mn O\n8 4 16\ndirect\n0.250000 0.482711 0.694164 Rb\n0.250000 0.982711 0.805836 Rb\n0.749999 0.017289 0.194164 Rb\n0.749999 0.517290 0.305836 Rb\n0.749999 0.834332 0.591135 Rb\n0.250000 0.165669 0.408865 Rb\n0.749999 0.334331 0.908865 Rb\n0.250000 0.665669 0.091135 Rb\n0.749999 0.764766 0.920735 Mn\n0.749999 0.264766 0.579265 Mn\n0.250000 0.235235 0.079265 Mn\n0.250000 0.735235 0.420735 Mn\n0.975000 0.688596 0.850803 O\n0.524999 0.688596 0.850803 O\n0.025000 0.311405 0.149197 O\n0.025000 0.811405 0.350803 O\n0.524999 0.188596 0.649198 O\n0.475000 0.311405 0.149197 O\n0.250000 0.528045 0.412169 O\n0.250000 0.798074 0.569849 O\n0.250000 0.028045 0.087831 O\n0.749999 0.971956 0.912170 O\n0.250000 0.298074 0.930151 O\n0.749999 0.701927 0.069849 O\n0.475000 0.811405 0.350803 O\n0.749999 0.201927 0.430151 O\n0.749999 0.471956 0.587831 O\n0.975000 0.188596 0.649198 O\n",
"nsites": 28,
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],
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"density": 3.763376754750756,
"density_atomic": 0.054729503060909575,
"volume": 511.607057144996,
"volume_molar": 11.003463256916179,
"formula_full": "Rb8 Mn4 O16",
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"formula_anonymous": "AB2C4",
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"spacegroup": 62
},
{
"id": "jvasp-57386",
"created_at": "2022-09-04T14:38:15.523406Z",
"updated_at": "2022-09-04T14:38:15.523426Z",
"structure_string": "Ba6 Fe4 Cl4 O10\n1.0\n8.228080 0.000000 -2.909064\n-4.114041 7.125726 -2.909064\n-0.000000 -0.000000 8.727196\nBa Fe Cl O\n6 4 4 10\ndirect\n0.250000 0.652866 0.402866 Ba\n0.402865 0.250000 0.652866 Ba\n0.847135 0.097135 0.750001 Ba\n0.750000 0.847135 0.097136 Ba\n0.652865 0.402865 0.250001 Ba\n0.097135 0.750000 0.847136 Ba\n0.186594 0.186594 0.186594 Fe\n0.313406 0.500000 0.000001 Fe\n0.500000 -0.000000 0.313407 Fe\n0.000000 0.313406 0.500000 Fe\n0.885390 0.500000 0.000001 Cl\n0.500000 0.000000 0.885391 Cl\n0.000000 0.885391 0.500001 Cl\n0.614610 0.614610 0.614611 Cl\n0.500000 0.000000 0.523589 O\n0.250000 0.388998 0.138999 O\n0.388998 0.138998 0.250000 O\n0.000000 0.523588 0.500001 O\n0.750000 0.111002 0.361002 O\n0.523588 0.500000 0.000001 O\n0.138998 0.250000 0.388999 O\n0.976412 0.976412 0.976414 O\n0.111002 0.361002 0.750001 O\n0.361002 0.750000 0.111003 O\n",
"nsites": 24,
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"elements": [
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"density": 4.378308280055002,
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"volume": 511.684609060263,
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"formula_full": "Ba6 Fe4 Cl4 O10",
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{
"id": "jvasp-91336",
"created_at": "2022-09-04T14:35:47.417469Z",
"updated_at": "2022-09-04T14:35:47.417478Z",
"structure_string": "Ba4 Ge8 P8\n1.0\n7.714454 0.000000 0.000000\n0.000000 7.714454 0.000000\n0.000000 0.000000 8.598950\nBa Ge P\n4 8 8\ndirect\n0.000000 0.000000 0.998024 Ba\n0.500000 0.000000 0.026853 Ba\n0.000000 0.500000 0.526853 Ba\n0.000000 0.000000 0.498024 Ba\n0.500000 0.668626 0.365559 Ge\n0.668626 0.500000 0.865559 Ge\n0.331373 0.500000 0.865559 Ge\n0.500000 0.331373 0.365559 Ge\n0.500000 0.833599 0.615137 Ge\n0.166400 0.500000 0.115137 Ge\n0.833599 0.500000 0.115137 Ge\n0.500000 0.166400 0.615137 Ge\n0.247216 0.767075 0.756533 P\n0.767075 0.752783 0.256533 P\n0.232924 0.247216 0.256533 P\n0.752783 0.232924 0.756533 P\n0.767075 0.247216 0.256533 P\n0.232924 0.752783 0.256533 P\n0.752783 0.767075 0.756533 P\n0.247216 0.232924 0.756533 P\n",
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"volume": 511.74759601525363,
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},
{
"id": "jvasp-109006",
"created_at": "2022-09-04T14:37:46.718544Z",
"updated_at": "2022-09-04T14:37:46.718553Z",
"structure_string": "Rb3 Tl1 I6\n1.0\n7.775444 0.000000 4.489155\n2.591815 7.330759 4.489155\n-0.000000 0.000000 8.978310\nRb Tl I\n3 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tl\n0.764523 0.235476 0.235476 I\n0.235476 0.235476 0.764524 I\n0.235476 0.764524 0.764523 I\n0.235476 0.764524 0.235476 I\n0.764523 0.235476 0.764523 I\n0.764523 0.764524 0.235476 I\n",
"nsites": 10,
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{
"id": "jvasp-95470",
"created_at": "2022-09-04T14:36:33.350894Z",
"updated_at": "2022-09-04T14:36:33.350919Z",
"structure_string": "Cr4 Te8 O22\n1.0\n6.857583 0.000000 -1.219963\n0.000000 7.634199 0.000000\n-0.041705 0.000000 9.785019\nCr Te O\n4 8 22\ndirect\n0.318819 0.500451 0.384044 Cr\n0.681180 0.000451 0.115956 Cr\n0.681180 0.499549 0.615956 Cr\n0.318819 0.999550 0.884044 Cr\n0.681146 0.639499 0.915382 Te\n0.318853 0.360501 0.084618 Te\n0.681146 0.860501 0.415382 Te\n0.318853 0.139499 0.584618 Te\n0.850725 0.139883 0.823264 Te\n0.850726 0.360117 0.323264 Te\n0.149274 0.860117 0.176737 Te\n0.149273 0.639883 0.676737 Te\n0.469889 0.134085 0.765701 O\n0.206387 0.882968 0.708158 O\n0.793612 0.382968 0.791842 O\n0.793612 0.117032 0.291842 O\n0.206387 0.617032 0.208158 O\n0.126550 0.187677 0.843306 O\n0.873448 0.687677 0.656694 O\n0.873449 0.812324 0.156694 O\n0.126551 0.312324 0.343306 O\n0.530109 0.634085 0.734299 O\n0.565184 0.637191 0.449071 O\n0.469890 0.365915 0.265701 O\n0.565184 0.862809 0.949071 O\n0.434815 0.362809 0.550929 O\n0.434815 0.137191 0.050929 O\n0.499999 0.000000 0.500000 O\n0.156327 0.851880 0.983297 O\n0.843671 0.351880 0.516703 O\n0.843672 0.148120 0.016703 O\n0.156328 0.648120 0.483297 O\n0.530110 0.865915 0.234299 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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],
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"density_atomic": 0.06642202555314541,
"volume": 511.87839751734174,
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"formula_full": "Cr4 Te8 O22",
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"spacegroup": 14
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{
"id": "jvasp-100083",
"created_at": "2022-09-04T14:36:36.941791Z",
"updated_at": "2022-09-04T14:36:36.941813Z",
"structure_string": "K3 Ce1 I6\n1.0\n7.776404 -0.000000 4.489709\n2.592135 7.331663 4.489709\n-0.000000 -0.000000 8.979417\nK Ce I\n3 1 6\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 K\n0.000000 0.000000 0.000000 Ce\n0.756555 0.243444 0.243445 I\n0.243444 0.243444 0.756556 I\n0.243444 0.756555 0.756557 I\n0.243444 0.756555 0.243445 I\n0.756555 0.243444 0.756556 I\n0.756555 0.756556 0.243445 I\n",
"nsites": 10,
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"density": 3.3046438621984846,
"density_atomic": 0.019533071966266313,
"volume": 511.9522427025322,
"volume_molar": 30.830484679523316,
"formula_full": "K3 Ce1 I6",
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{
"id": "jvasp-10562",
"created_at": "2022-09-04T14:37:18.782066Z",
"updated_at": "2022-09-04T14:37:18.782093Z",
"structure_string": "Rb4 Nb2 Ag2 Se8\n1.0\n5.916516 0.000000 1.479737\n2.958258 6.940000 0.739868\n0.023371 0.000000 12.474591\nRb Nb Ag Se\n4 2 2 8\ndirect\n0.806416 0.750000 0.387170 Rb\n0.193585 0.250000 0.612830 Rb\n0.443585 0.750000 0.112831 Rb\n0.556415 0.250000 0.887170 Rb\n0.375000 0.250000 0.250000 Nb\n0.625000 0.750000 0.750000 Nb\n0.875001 0.250000 0.250000 Ag\n0.125000 0.750000 0.750000 Ag\n0.759608 0.040746 0.131659 Se\n0.567988 0.540747 0.631659 Se\n0.891266 0.540747 0.868342 Se\n0.800355 0.959254 0.631659 Se\n0.432013 0.459254 0.368342 Se\n0.199646 0.040746 0.368342 Se\n0.108734 0.459254 0.131659 Se\n0.240393 0.959254 0.868342 Se\n",
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"formula_full": "Rb4 Nb2 Ag2 Se8",
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{
"id": "jvasp-52914",
"created_at": "2022-09-04T14:37:01.547788Z",
"updated_at": "2022-09-04T14:37:01.547819Z",
"structure_string": "Rb8 Zn4 H16\n1.0\n6.002009 0.000000 0.000000\n0.000000 8.078171 0.000000\n0.000000 0.000000 10.562090\nRb Zn H\n8 4 16\ndirect\n0.750000 0.339038 0.094164 Rb\n0.750000 0.839038 0.405836 Rb\n0.250000 0.660962 0.905836 Rb\n0.250000 0.160962 0.594164 Rb\n0.750000 0.016430 0.813692 Rb\n0.750000 0.516430 0.686308 Rb\n0.250000 0.983570 0.186308 Rb\n0.250000 0.483570 0.313692 Rb\n0.250000 0.240702 0.917336 Zn\n0.250000 0.740702 0.582664 Zn\n0.750000 0.759298 0.082664 Zn\n0.750000 0.259298 0.417336 Zn\n0.750000 0.192951 0.568000 H\n0.750000 0.692951 0.932000 H\n0.250000 0.034591 0.907452 H\n0.250000 0.534591 0.592548 H\n0.750000 0.965409 0.092548 H\n0.750000 0.465409 0.407452 H\n0.977106 0.683318 0.153152 H\n0.522894 0.683318 0.153152 H\n0.477106 0.316682 0.846848 H\n0.022894 0.816682 0.653152 H\n0.022894 0.316682 0.846848 H\n0.477106 0.816682 0.653152 H\n0.250000 0.307049 0.068000 H\n0.977106 0.183318 0.346848 H\n0.522894 0.183318 0.346848 H\n0.250000 0.807049 0.432000 H\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Zn",
"H"
],
"chemical_system": "H-Rb-Zn",
"density": 3.117750050463676,
"density_atomic": 0.05467622009674515,
"volume": 512.105627463937,
"volume_molar": 11.014186330628394,
"formula_full": "Rb8 Zn4 H16",
"formula_reduced": "Rb2ZnH4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.0700014857142857,
"spacegroup": 62
}
]
}