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{
"id": "jvasp-116659",
"created_at": "2022-09-04T14:38:44.679609Z",
"updated_at": "2022-09-04T14:38:44.679638Z",
"structure_string": "Sm2 Ga2 Fe12 Co3 C1\n1.0\n6.395578 0.009216 0.807797\n0.704088 6.356710 0.807797\n-0.008816 -0.007905 6.434403\nSm Ga Fe Co C\n2 2 12 3 1\ndirect\n0.656411 0.656411 0.639834 Sm\n0.343589 0.343589 0.360167 Sm\n0.894882 0.894882 0.897453 Ga\n0.105118 0.105118 0.102548 Ga\n0.714656 0.285345 0.000000 Fe\n0.000983 0.707551 0.290056 Fe\n0.292448 0.999016 0.709944 Fe\n0.999017 0.292448 0.709944 Fe\n0.707552 0.000983 0.290056 Fe\n0.285345 0.714656 0.000000 Fe\n0.154290 0.660278 0.657224 Fe\n0.660278 0.154290 0.657224 Fe\n0.654866 0.654866 0.152238 Fe\n0.845710 0.339722 0.342776 Fe\n0.339722 0.845710 0.342776 Fe\n0.345134 0.345134 0.847762 Fe\n-0.000000 -0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 C\n",
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"formula_full": "Sm2 Ga2 Fe12 Co3 C1",
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"spacegroup": 12
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{
"id": "jvasp-33330",
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"updated_at": "2022-09-04T14:37:51.299714Z",
"structure_string": "Si1 H12 C2 N6 F6\n1.0\n5.768193 3.664037 -2.560732\n-5.768193 3.664037 2.560732\n-0.073272 0.000000 5.885570\nSi H C N F\n1 12 2 6 6\ndirect\n0.000000 0.000000 0.000000 Si\n0.547422 0.010915 0.746421 H\n0.989086 0.452579 0.746421 H\n0.452579 0.989086 0.253579 H\n0.010915 0.547422 0.253579 H\n0.305625 0.012619 0.739956 H\n0.987381 0.694376 0.739956 H\n0.694376 0.987381 0.260044 H\n0.012619 0.305625 0.260044 H\n0.307479 0.452579 0.741433 H\n0.547422 0.692522 0.741433 H\n0.692522 0.547422 0.258567 H\n0.452579 0.307479 0.258567 H\n0.722204 0.277797 0.272660 C\n0.277797 0.722204 0.727340 C\n0.382655 0.617346 0.719804 N\n0.617346 0.382654 0.280197 N\n0.383176 0.933027 0.727986 N\n0.066974 0.616825 0.727986 N\n0.616825 0.066973 0.272014 N\n0.933028 0.383176 0.272014 N\n0.179794 0.152795 0.806900 F\n0.847206 0.820207 0.806900 F\n0.820207 0.847206 0.193100 F\n0.152795 0.179794 0.193100 F\n0.851254 0.148747 0.832559 F\n0.148748 0.851253 0.167441 F\n",
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"elements": [
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],
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"volume": 247.40657776852646,
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"formula_full": "Si1 H12 C2 N6 F6",
"formula_reduced": "SiH12C2(NF)6",
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},
{
"id": "jvasp-86626",
"created_at": "2022-09-04T14:36:18.444100Z",
"updated_at": "2022-09-04T14:36:18.444119Z",
"structure_string": "Sc1 Cr2 Ag1 H4 O10\n1.0\n5.626055 0.004443 -0.028490\n-2.800996 4.923245 -2.129153\n-0.012480 -0.033934 7.320560\nSc Cr Ag H O\n1 2 1 4 10\ndirect\n0.000000 0.000000 0.000000 Sc\n0.637338 0.236744 0.317790 Cr\n0.362663 0.763257 0.682210 Cr\n0.000000 0.000000 0.500000 Ag\n0.240193 0.490953 0.955677 H\n0.702708 0.436454 0.800378 H\n0.759807 0.509048 0.044324 H\n0.297292 0.563547 0.199623 H\n0.167363 0.918448 0.742528 O\n0.779378 0.580335 0.938814 O\n0.220622 0.419666 0.061187 O\n0.608387 0.298043 0.548987 O\n0.832637 0.081553 0.257473 O\n0.677713 0.966965 0.828898 O\n0.322288 0.033036 0.171103 O\n0.211403 0.475646 0.712303 O\n0.788597 0.524355 0.287698 O\n0.391614 0.701958 0.451014 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ag-Cr-H-O-Sc",
"density": 3.451865413692126,
"density_atomic": 0.08891153578253475,
"volume": 202.4484206866643,
"volume_molar": 6.773182700082157,
"formula_full": "Sc1 Cr2 Ag1 H4 O10",
"formula_reduced": "ScCr2Ag(H2O5)2",
"formula_anonymous": "ABC2D4E10",
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"spacegroup": 2
},
{
"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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],
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"density_atomic": 0.0889204619184068,
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"formula_full": "Sc1 Cr2 Ag1 H4 O10",
"formula_reduced": "ScCr2Ag(H2O5)2",
"formula_anonymous": "ABC2D4E10",
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"spacegroup": 2
},
{
"id": "jvasp-119715",
"created_at": "2022-09-04T14:38:50.456675Z",
"updated_at": "2022-09-04T14:38:50.456702Z",
"structure_string": "Sc1 Cr2 Ag1 H4 O10\n1.0\n5.614628 -0.051791 -0.078871\n-2.796785 4.901179 -2.144666\n0.096829 0.024956 7.341067\nSc Cr Ag H O\n1 2 1 4 10\ndirect\n0.000000 0.000000 0.000000 Sc\n0.636381 0.237335 0.317205 Cr\n0.363619 0.762666 0.682795 Cr\n0.000000 0.000000 0.500000 Ag\n0.241899 0.494560 0.957925 H\n0.701202 0.432552 0.800211 H\n0.758102 0.505441 0.042075 H\n0.298799 0.567449 0.199789 H\n0.170485 0.919801 0.744614 O\n0.777407 0.577579 0.937812 O\n0.222594 0.422422 0.062188 O\n0.607999 0.298785 0.547904 O\n0.829515 0.080200 0.255387 O\n0.680227 0.967474 0.828466 O\n0.319774 0.032527 0.171534 O\n0.209876 0.473491 0.712455 O\n0.790124 0.526510 0.287545 O\n0.392001 0.701217 0.452096 O\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Ag-Cr-H-O-Sc",
"density": 3.471480462854629,
"density_atomic": 0.08941677104998472,
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"volume_molar": 6.7349119066641014,
"formula_full": "Sc1 Cr2 Ag1 H4 O10",
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},
{
"id": "jvasp-98619",
"created_at": "2022-09-04T14:35:51.689086Z",
"updated_at": "2022-09-04T14:35:51.689110Z",
"structure_string": "Sb4 Ru2 C12 O12 F24\n1.0\n8.058036 -0.000000 -0.000000\n-0.000000 8.058036 0.000000\n-0.000000 -0.000000 12.135168\nSb Ru C O F\n4 2 12 12 24\ndirect\n0.000000 0.500000 0.250000 Sb\n0.000000 0.500000 0.750000 Sb\n0.500000 0.000000 0.750000 Sb\n0.500000 0.000000 0.250000 Sb\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.785784 0.869256 0.000000 C\n0.285784 0.630744 0.500000 C\n0.714216 0.369256 0.500000 C\n0.630744 0.714216 0.500000 C\n0.869256 0.214216 0.000000 C\n0.130744 0.785784 0.000000 C\n0.000000 0.000000 0.833919 C\n0.500000 0.500000 0.333919 C\n0.500000 0.500000 0.666081 C\n0.000000 0.000000 0.166081 C\n0.369256 0.285784 0.500000 C\n0.214216 0.130744 0.000000 C\n0.500000 0.500000 0.759600 O\n0.703522 0.834640 0.500000 O\n0.000000 0.000000 0.740400 O\n0.000000 0.000000 0.259600 O\n0.500000 0.500000 0.240400 O\n0.296479 0.165360 0.500000 O\n0.165360 0.703522 0.500000 O\n0.834640 0.296479 0.500000 O\n0.203521 0.665361 0.000000 O\n0.796479 0.334640 0.000000 O\n0.334640 0.203521 0.000000 O\n0.665361 0.796479 0.000000 O\n0.888177 0.624101 0.863133 F\n0.667908 0.832093 0.250000 F\n0.332093 0.167908 0.250000 F\n0.611824 0.124101 0.636867 F\n0.388177 0.875900 0.636867 F\n0.624101 0.111824 0.863133 F\n0.124101 0.388177 0.636867 F\n0.875900 0.611824 0.636867 F\n0.111824 0.375900 0.863133 F\n0.888177 0.624101 0.136867 F\n0.832093 0.332093 0.250000 F\n0.611824 0.124101 0.363133 F\n0.375900 0.888177 0.136867 F\n0.875900 0.611824 0.363133 F\n0.124101 0.388177 0.363133 F\n0.111824 0.375900 0.136867 F\n0.624101 0.111824 0.136867 F\n0.667908 0.832093 0.750000 F\n0.167908 0.667908 0.750000 F\n0.388177 0.875900 0.363133 F\n0.167908 0.667908 0.250000 F\n0.332093 0.167908 0.750000 F\n0.375900 0.888177 0.863133 F\n0.832093 0.332093 0.750000 F\n",
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],
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"density": 3.1215984506010837,
"density_atomic": 0.0685313930834859,
"volume": 787.9600511581086,
"volume_molar": 8.787419150612836,
"formula_full": "Sb4 Ru2 C12 O12 F24",
"formula_reduced": "Sb2RuC6(OF2)6",
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},
{
"id": "jvasp-33801",
"created_at": "2022-09-04T14:38:08.160555Z",
"updated_at": "2022-09-04T14:38:08.160592Z",
"structure_string": "Sb2 H8 Pt1 O4 F12\n1.0\n4.971778 0.039307 -0.045413\n1.945748 7.615610 -0.041977\n0.925294 2.885888 7.991504\nSb H Pt O F\n2 8 1 4 12\ndirect\n0.352313 0.334544 0.337612 Sb\n0.647687 0.665457 0.662387 Sb\n0.746951 0.750841 0.007058 H\n0.837577 0.709969 0.192560 H\n0.239640 0.860968 0.295940 H\n0.947840 0.009588 0.299601 H\n0.052162 0.990412 0.700399 H\n0.760359 0.139034 0.704059 H\n0.162424 0.290032 0.807440 H\n0.253050 0.249159 0.992941 H\n0.000002 0.000000 0.000001 Pt\n0.242186 0.187769 0.909957 O\n0.888323 0.022346 0.770543 O\n0.757814 0.812232 0.090043 O\n0.111677 0.977654 0.229456 O\n0.368879 0.534096 0.768101 F\n0.218941 0.375850 0.119798 F\n0.631124 0.465906 0.231898 F\n0.596959 0.103863 0.329188 F\n0.104377 0.569117 0.334492 F\n0.518906 0.707907 0.443773 F\n0.069793 0.203813 0.440699 F\n0.930205 0.796186 0.559302 F\n0.481096 0.292093 0.556228 F\n0.895623 0.430885 0.665507 F\n0.403044 0.896136 0.670812 F\n0.781059 0.624151 0.880201 F\n",
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"formula_full": "Sb2 H8 Pt1 O4 F12",
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},
{
"id": "jvasp-95598",
"created_at": "2022-09-04T14:36:21.018998Z",
"updated_at": "2022-09-04T14:36:21.019025Z",
"structure_string": "Sb2 H6 C4 O8 F12\n1.0\n4.758001 4.481604 -4.263357\n-4.758001 4.481604 4.263357\n-0.034685 0.000000 8.502744\nSb H C O F\n2 6 4 8 12\ndirect\n0.142240 0.140330 0.503334 Sb\n0.859669 0.857760 0.003334 Sb\n0.430950 0.065554 0.971394 H\n0.934445 0.569050 0.471394 H\n0.620080 0.102821 0.478072 H\n0.897178 0.379919 0.978072 H\n0.383773 0.597888 0.313199 H\n0.402111 0.616226 0.813199 H\n0.522546 0.070753 0.232092 C\n0.929247 0.477453 0.732092 C\n0.488662 0.838043 0.357571 C\n0.161957 0.511337 0.857571 C\n0.236140 0.468327 0.042318 O\n0.531672 0.763859 0.542318 O\n0.250974 0.587184 0.736315 O\n0.412814 0.749025 0.236315 O\n0.818318 0.407457 0.824248 O\n0.592542 0.181682 0.324248 O\n0.840385 0.515725 0.538592 O\n0.484274 0.159615 0.038592 O\n0.043821 0.236784 0.601517 F\n0.763215 0.956179 0.101517 F\n0.244618 0.038941 0.413728 F\n0.961058 0.755381 0.913728 F\n0.332099 0.980829 0.797689 F\n0.019170 0.667900 0.297690 F\n0.946764 0.306044 0.215360 F\n0.693956 0.053235 0.715360 F\n0.938545 0.916547 0.518199 F\n0.083452 0.061454 0.018199 F\n0.349023 0.363298 0.489973 F\n0.636702 0.650976 0.989973 F\n",
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],
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"density_atomic": 0.08857133841630746,
"volume": 361.29069033135744,
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"formula_full": "Sb2 H6 C4 O8 F12",
"formula_reduced": "SbH3C2(O2F3)2",
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"spacegroup": 9
},
{
"id": "jvasp-112872",
"created_at": "2022-09-04T14:38:45.090353Z",
"updated_at": "2022-09-04T14:38:45.090380Z",
"structure_string": "Rb2 V4 Fe2 Ag4 O16\n1.0\n4.702581 -0.000173 2.715123\n0.000509 14.848971 0.000209\n-0.000038 -0.000066 5.430104\nRb V Fe Ag O\n2 4 2 4 16\ndirect\n-0.000008 0.002044 0.000001 Rb\n-0.000000 0.497956 -0.000000 Rb\n0.666656 0.141578 0.666669 V\n0.666663 0.632958 0.666666 V\n0.333334 0.358423 0.333331 V\n0.333328 0.867041 0.333333 V\n-0.000004 0.750000 0.000000 Fe\n0.999995 0.250000 -0.000000 Fe\n0.666664 0.871030 0.666666 Ag\n0.666668 0.365442 0.666672 Ag\n0.333328 0.628970 0.333333 Ag\n0.333322 0.134558 0.333328 Ag\n0.742396 0.670453 0.928644 O\n0.756876 0.177219 0.922899 O\n0.328951 0.670452 0.742400 O\n0.320203 0.177217 0.756876 O\n0.071348 0.829546 0.671046 O\n0.077095 0.322782 0.679782 O\n0.257595 0.829547 0.071355 O\n0.333326 0.980803 0.333337 O\n0.671041 0.829547 0.257600 O\n0.679787 0.322783 0.243124 O\n0.666665 0.519197 0.666663 O\n0.666657 0.028259 0.666672 O\n0.922895 0.177218 0.320218 O\n0.333334 0.471742 0.333327 O\n0.243114 0.322781 0.077101 O\n0.928644 0.670454 0.328953 O\n",
"nsites": 28,
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],
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"volume": 379.1774893476428,
"volume_molar": 8.155215049553233,
"formula_full": "Rb2 V4 Fe2 Ag4 O16",
"formula_reduced": "RbV2Fe(AgO4)2",
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},
{
"id": "jvasp-36735",
"created_at": "2022-09-04T14:38:00.297274Z",
"updated_at": "2022-09-04T14:38:00.297284Z",
"structure_string": "Rb2 Sr2 Si2 H2 O8\n1.0\n0.000000 5.813139 -0.039090\n7.840167 0.000000 0.000000\n0.000000 -2.868135 -5.106850\nRb Sr Si H O\n2 2 2 2 8\ndirect\n0.359128 0.231445 0.718891 Rb\n0.640871 0.731445 0.281109 Rb\n0.010241 0.486746 0.006376 Sr\n0.989759 0.986746 0.993624 Sr\n0.687779 0.245461 0.374870 Si\n0.312220 0.745461 0.625130 Si\n0.507023 0.004609 0.461548 H\n0.492977 0.504609 0.538452 H\n0.853380 0.237713 0.214855 O\n0.146619 0.737713 0.785145 O\n0.876210 0.240896 0.692914 O\n0.123790 0.740896 0.307087 O\n0.474601 0.403032 0.286840 O\n0.525399 0.903032 0.713160 O\n0.489675 0.067100 0.299940 O\n0.510324 0.567100 0.700060 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.06848473675741251,
"volume": 233.62869973020995,
"volume_molar": 8.793405720944364,
"formula_full": "Rb2 Sr2 Si2 H2 O8",
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"spacegroup": 4
},
{
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"created_at": "2022-09-04T14:36:32.676474Z",
"updated_at": "2022-09-04T14:36:32.676503Z",
"structure_string": "Rb1 Sr1 C1 O3 F1\n1.0\n5.314175 0.000000 0.000000\n-2.657088 4.602211 0.000000\n-0.000000 0.000000 4.799016\nRb Sr C O F\n1 1 1 3 1\ndirect\n0.666666 0.333333 0.000000 Rb\n0.000000 0.000000 0.500000 Sr\n0.333332 0.666667 0.500000 C\n0.474485 0.948970 0.500000 O\n0.474485 0.525514 0.500000 O\n0.051029 0.525514 0.500000 O\n0.000000 0.000000 0.000000 F\n",
"nsites": 7,
"nelements": 5,
"elements": [
"Rb",
"Sr",
"C",
"O",
"F"
],
"chemical_system": "C-F-O-Rb-Sr",
"density": 3.566637170350518,
"density_atomic": 0.05964080051589463,
"volume": 117.36931663307332,
"volume_molar": 10.09735065241967,
"formula_full": "Rb1 Sr1 C1 O3 F1",
"formula_reduced": "RbSrCO3F",
"formula_anonymous": "ABCDE3",
"energy_above_hull": 1.526279584642857,
"spacegroup": 187
},
{
"id": "jvasp-40360",
"created_at": "2022-09-04T14:37:45.272954Z",
"updated_at": "2022-09-04T14:37:45.272981Z",
"structure_string": "Rb1 Sr1 C1 O3 F1\n1.0\n5.314466 0.000004 0.000000\n-2.657229 4.602321 0.000000\n0.000000 0.000000 4.799705\nRb Sr C O F\n1 1 1 3 1\ndirect\n0.333309 0.666634 0.000000 Rb\n0.666669 0.333340 0.499999 Sr\n0.000011 0.000020 0.499999 C\n0.141174 0.282320 0.499999 O\n0.141138 0.858857 0.499999 O\n0.717718 0.858883 0.499999 O\n0.666687 0.333345 0.000000 F\n",
"nsites": 7,
"nelements": 5,
"elements": [
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],
"chemical_system": "C-F-O-Rb-Sr",
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"density_atomic": 0.059627522711554776,
"volume": 117.39545232932379,
"volume_molar": 10.099599121586538,
"formula_full": "Rb1 Sr1 C1 O3 F1",
"formula_reduced": "RbSrCO3F",
"formula_anonymous": "ABCDE3",
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"spacegroup": 187
}
]
}