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{
"count": 55712,
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"results": [
{
"id": "jvasp-101965",
"created_at": "2022-09-04T14:36:59.406905Z",
"updated_at": "2022-09-04T14:36:59.406931Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n4.076932 -0.062235 -0.245048\n-1.131116 4.152269 -0.270901\n-0.220572 -0.026474 15.629449\nCd H C O\n1 18 11 4\ndirect\n0.673604 0.245222 0.146969 Cd\n0.694081 0.901790 0.544742 H\n0.557574 0.042704 0.407184 H\n0.632517 0.862870 0.889798 H\n0.776797 0.832086 0.694337 H\n0.377126 0.780034 0.735292 H\n0.099974 0.699567 0.588233 H\n0.046041 0.334975 0.525236 H\n0.636704 0.540039 0.479941 H\n0.047435 0.937752 0.855712 H\n0.157808 0.491767 0.936269 H\n0.726583 0.375465 0.962123 H\n0.878862 0.380095 0.776225 H\n0.469510 0.307247 0.812691 H\n0.569362 0.264845 0.620796 H\n0.179687 0.213454 0.666598 H\n0.191499 0.364260 0.362569 H\n0.909343 0.593874 0.339660 H\n0.166918 0.975684 0.453123 H\n0.040242 0.816483 0.029635 C\n0.938173 0.581749 0.949865 C\n0.828106 0.744670 0.871999 C\n0.684617 0.500378 0.794044 C\n0.560250 0.648808 0.715845 C\n0.351203 0.853962 0.430071 C\n0.238638 0.531987 0.564062 C\n0.500193 0.707177 0.505575 C\n0.182792 0.611804 0.352237 C\n0.338606 0.691889 0.267685 C\n0.387930 0.395337 0.641456 C\n0.301982 0.057589 0.028706 O\n0.242601 0.473049 0.203546 O\n0.558254 0.960631 0.264265 O\n0.854486 0.772336 0.093284 O\n",
"nsites": 34,
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"elements": [
"Cd",
"H",
"C",
"O"
],
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"density": 2.060824388255375,
"density_atomic": 0.12917027651644744,
"volume": 263.2184502265947,
"volume_molar": 4.662172229098845,
"formula_full": "Cd1 H18 C11 O4",
"formula_reduced": "CdH18C11O4",
"formula_anonymous": "AB4C11D18",
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"spacegroup": 1
},
{
"id": "jvasp-103931",
"created_at": "2022-09-04T14:36:46.726764Z",
"updated_at": "2022-09-04T14:36:46.726784Z",
"structure_string": "Zn1 H18 C11 O4\n1.0\n3.954035 0.231494 0.187763\n1.496442 4.485093 0.217825\n-0.051332 -0.153297 15.538161\nZn H C O\n1 18 11 4\ndirect\n0.364480 0.077461 0.161838 Zn\n0.193128 0.773973 0.493602 H\n0.470479 0.310860 0.400061 H\n0.300924 0.164270 0.912772 H\n0.070491 0.218307 0.717195 H\n0.503528 0.179798 0.751719 H\n0.262850 0.262380 0.559138 H\n0.702214 0.212646 0.591811 H\n0.630042 0.726816 0.526786 H\n0.888217 0.169801 0.873298 H\n0.547186 0.653596 0.956929 H\n0.966695 0.636171 0.996599 H\n0.782778 0.689875 0.803819 H\n0.213316 0.660258 0.837637 H\n-0.002765 0.730606 0.649226 H\n0.435752 0.682700 0.681649 H\n0.371238 0.834448 0.338610 H\n0.795476 0.805939 0.373597 H\n0.907279 0.271891 0.432725 H\n0.793657 0.295685 0.048053 C\n0.822082 0.496986 0.972655 C\n0.027420 0.317497 0.894072 C\n0.056546 0.524341 0.818558 C\n0.232048 0.349385 0.737042 C\n0.631529 0.439087 0.421766 C\n0.431328 0.387078 0.579178 C\n0.465082 0.600178 0.505852 C\n0.644900 0.668624 0.351347 C\n0.829241 0.540665 0.266325 C\n0.267993 0.556468 0.662256 C\n0.065956 0.051119 0.065205 O\n0.765413 0.708158 0.198437 O\n0.062885 0.266660 0.266262 O\n0.496554 0.379699 0.092338 O\n",
"nsites": 34,
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"elements": [
"Zn",
"H",
"C",
"O"
],
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"density": 1.7180594940634635,
"density_atomic": 0.12578430456380332,
"volume": 270.3039947464487,
"volume_molar": 4.787672659862985,
"formula_full": "Zn1 H18 C11 O4",
"formula_reduced": "ZnH18C11O4",
"formula_anonymous": "AB4C11D18",
"energy_above_hull": 4.575634835294118,
"spacegroup": 1
},
{
"id": "jvasp-104157",
"created_at": "2022-09-04T14:36:54.528764Z",
"updated_at": "2022-09-04T14:36:54.528790Z",
"structure_string": "H12 C18 S2 O2\n1.0\n5.855132 0.009787 1.920325\n4.419077 6.953526 0.221977\n0.068522 -0.110861 8.489343\nH C S O\n12 18 2 2\ndirect\n0.216220 0.420128 0.992630 H\n0.977003 0.721791 0.700205 H\n0.937899 0.439612 0.317397 H\n0.937899 0.439612 0.817397 H\n0.704531 0.736933 0.530317 H\n0.704531 0.736933 0.030317 H\n0.977004 0.721791 0.200205 H\n0.593044 0.218467 0.722530 H\n0.885126 0.233947 0.148790 H\n0.885126 0.233947 0.648790 H\n0.216219 0.420128 0.492630 H\n0.593044 0.218467 0.222530 H\n0.738625 0.230741 0.761667 C\n0.192006 0.924728 0.749562 C\n0.192006 0.924728 0.249562 C\n0.189168 0.658067 0.618719 C\n0.189168 0.658067 0.118719 C\n0.322961 0.489502 0.501941 C\n0.322962 0.489502 0.001941 C\n0.738625 0.230741 0.261667 C\n0.328060 0.746427 0.632721 C\n0.601369 0.664198 0.023588 C\n0.592934 0.410018 0.391926 C\n0.592935 0.410018 0.891926 C\n0.601369 0.664198 0.523588 C\n0.729239 0.500205 0.404181 C\n0.729239 0.500205 0.904181 C\n0.886911 0.046414 0.330650 C\n0.886912 0.046414 0.830650 C\n0.328060 0.746427 0.132721 C\n0.336822 0.018711 0.311375 S\n0.336822 0.018711 0.811374 S\n0.766393 0.002209 0.451130 O\n0.766391 0.002209 0.951131 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-S",
"density": 1.56803659692538,
"density_atomic": 0.0989652756542901,
"volume": 343.55484562858504,
"volume_molar": 6.085104821045324,
"formula_full": "H12 C18 S2 O2",
"formula_reduced": "H6C9SO",
"formula_anonymous": "ABC6D9",
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"spacegroup": 1
},
{
"id": "jvasp-98449",
"created_at": "2022-09-04T14:38:12.983898Z",
"updated_at": "2022-09-04T14:38:12.983920Z",
"structure_string": "K4 Al4 Si6 O20\n1.0\n0.000000 0.000000 6.504003\n-8.392941 0.000000 3.252002\n0.000000 -9.087943 3.252002\nK Al Si O\n4 4 6 20\ndirect\n0.744058 0.393216 0.867335 K\n0.004610 0.606784 0.132665 K\n0.887275 0.106784 0.367335 K\n0.361394 0.893216 0.632665 K\n0.298306 0.432743 0.697638 Al\n0.428687 0.567257 0.302362 Al\n0.481049 0.067257 0.197638 Al\n0.745944 0.932743 0.802362 Al\n0.987190 0.715819 0.553590 Si\n0.256600 0.284181 0.446410 Si\n0.453010 0.784181 0.053590 Si\n0.995887 0.000000 0.000000 Si\n0.745887 0.500000 0.500000 Si\n0.290781 0.215819 0.946410 Si\n0.273168 0.202111 0.119369 O\n0.169332 0.864785 0.079630 O\n0.113747 0.135215 0.920370 O\n0.146198 0.628504 0.658311 O\n0.433013 0.371496 0.341689 O\n0.524702 0.871496 0.158311 O\n0.554510 0.128504 0.841688 O\n0.594647 0.797889 0.880631 O\n0.142536 0.702111 0.380631 O\n0.756445 0.087604 0.127704 O\n0.849644 0.901682 0.608679 O\n0.360007 0.098317 0.391320 O\n0.501327 0.598317 0.108679 O\n0.208324 0.401682 0.891320 O\n0.971753 0.912396 0.872296 O\n-0.001038 0.364785 0.420370 O\n0.634149 0.587604 0.372296 O\n0.594049 0.412396 0.627704 O\n0.225279 0.297889 0.619368 O\n0.784116 0.635215 0.579630 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"K",
"Al",
"Si",
"O"
],
"chemical_system": "Al-K-O-Si",
"density": 2.519880540585553,
"density_atomic": 0.06853594723251273,
"volume": 496.09002826870915,
"volume_molar": 8.786835234901606,
"formula_full": "K4 Al4 Si6 O20",
"formula_reduced": "K2Al2Si3O10",
"formula_anonymous": "A2B2C3D10",
"energy_above_hull": 2.4068389647058823,
"spacegroup": 43
},
{
"id": "jvasp-97439",
"created_at": "2022-09-04T14:38:17.650273Z",
"updated_at": "2022-09-04T14:38:17.650283Z",
"structure_string": "Na6 Fe10 O18\n1.0\n5.250132 0.003284 -0.041156\n-0.063562 9.008226 0.926916\n0.005780 0.027811 9.055968\nNa Fe O\n6 10 18\ndirect\n0.725883 0.681529 0.840310 Na\n0.774117 0.159690 0.318471 Na\n0.274117 0.318471 0.159690 Na\n0.225883 0.840310 0.681529 Na\n0.750000 0.407375 0.592624 Na\n0.250000 0.592625 0.407376 Na\n0.250000 0.067066 0.932935 Fe\n0.750000 0.932934 0.067066 Fe\n0.280863 0.979590 0.299280 Fe\n0.219137 0.700721 0.020410 Fe\n0.719137 0.020410 0.700720 Fe\n0.224303 0.202050 0.564780 Fe\n0.275697 0.435221 0.797950 Fe\n0.775697 0.797950 0.435221 Fe\n0.724303 0.564779 0.202050 Fe\n0.780863 0.299279 0.979590 Fe\n0.667344 0.834033 0.624529 O\n0.078682 0.026656 0.134795 O\n0.421318 0.865205 0.973345 O\n0.921318 0.973344 0.865205 O\n0.578682 0.134795 0.026656 O\n0.332656 0.165967 0.375471 O\n0.167344 0.624529 0.834033 O\n0.832656 0.375471 0.165967 O\n0.875964 0.729827 0.085004 O\n0.368692 0.566360 0.165194 O\n0.868692 0.165193 0.566360 O\n0.631308 0.433640 0.834806 O\n0.375964 0.085004 0.729827 O\n0.124036 0.270173 0.914996 O\n0.624036 0.914996 0.270173 O\n0.750000 0.594430 0.405570 O\n0.131308 0.834807 0.433641 O\n0.250000 0.405570 0.594430 O\n",
"nsites": 34,
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"elements": [
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"Fe",
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],
"chemical_system": "Fe-Na-O",
"density": 3.817680808510634,
"density_atomic": 0.0794086141326346,
"volume": 428.1651351226265,
"volume_molar": 7.583737388920226,
"formula_full": "Na6 Fe10 O18",
"formula_reduced": "Na3Fe5O9",
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"spacegroup": 15
},
{
"id": "jvasp-95163",
"created_at": "2022-09-04T14:35:40.727108Z",
"updated_at": "2022-09-04T14:35:40.727139Z",
"structure_string": "Rb16 Fe4 O14\n1.0\n6.883852 0.013755 0.000000\n-3.390292 6.104464 0.000000\n0.000000 0.000000 17.472594\nRb Fe O\n16 4 14\ndirect\n0.454380 0.244549 0.287582 Rb\n0.045620 0.755450 0.787582 Rb\n0.952695 0.215410 0.809646 Rb\n0.495298 0.641770 0.080648 Rb\n0.542536 0.772416 0.505095 Rb\n0.042536 0.772417 0.994905 Rb\n0.504701 0.358228 0.919351 Rb\n0.957463 0.227582 0.005095 Rb\n0.047304 0.784589 0.190354 Rb\n0.457463 0.227582 0.494905 Rb\n0.452695 0.215410 0.690354 Rb\n0.004702 0.358229 0.580648 Rb\n0.547304 0.784588 0.309646 Rb\n0.545620 0.755449 0.712417 Rb\n0.954380 0.244549 0.212417 Rb\n0.995298 0.641770 0.419351 Rb\n0.502077 0.146428 0.097486 Fe\n0.002077 0.146428 0.402514 Fe\n0.497922 0.853571 0.902514 Fe\n0.997922 0.853571 0.597486 Fe\n0.000000 0.000000 0.500000 O\n0.992620 0.037730 0.676853 O\n0.739268 0.575871 0.600309 O\n0.760731 0.424127 0.100309 O\n0.239268 0.575871 0.899691 O\n0.492621 0.037731 0.823146 O\n0.260336 0.829543 0.606262 O\n0.239663 0.170456 0.106262 O\n0.260731 0.424128 0.399691 O\n0.500000 -0.000000 0.000000 O\n0.739663 0.170456 0.393738 O\n0.007379 0.962268 0.323147 O\n0.507379 0.962268 0.176853 O\n0.760336 0.829542 0.893738 O\n",
"nsites": 34,
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"elements": [
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"O"
],
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"density": 4.099899714692241,
"density_atomic": 0.04625522374871969,
"volume": 735.052113999148,
"volume_molar": 13.01937440128952,
"formula_full": "Rb16 Fe4 O14",
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"spacegroup": 14
},
{
"id": "jvasp-95386",
"created_at": "2022-09-04T14:35:42.114665Z",
"updated_at": "2022-09-04T14:35:42.114704Z",
"structure_string": "Rb12 Te4 O18\n1.0\n8.108549 -0.025343 -3.295481\n-1.816034 7.902609 -3.295481\n0.006766 0.008470 11.064184\nRb Te O\n12 4 18\ndirect\n0.704518 0.000686 0.969632 Rb\n0.299692 0.500990 0.024325 Rb\n0.499011 0.700309 0.475676 Rb\n0.905859 0.683529 0.763873 Rb\n0.316472 0.094142 0.736127 Rb\n0.094142 0.316471 0.236127 Rb\n0.683530 0.905858 0.263873 Rb\n-0.000686 0.295483 0.530368 Rb\n0.700309 0.499011 0.975676 Rb\n0.000687 0.704517 0.469632 Rb\n0.295483 -0.000686 0.030368 Rb\n0.500990 0.299692 0.524325 Rb\n0.854102 0.145899 0.750000 Te\n0.374254 0.625747 0.750000 Te\n0.625747 0.374253 0.250000 Te\n0.145899 0.854101 0.250000 Te\n0.776752 0.223248 0.250000 O\n0.371180 0.908502 0.286947 O\n0.261482 0.519092 0.539182 O\n0.519092 0.261482 0.039182 O\n0.738519 0.480909 0.460819 O\n0.331894 0.413344 0.755808 O\n0.586657 0.668107 0.744193 O\n0.668108 0.586657 0.244193 O\n0.413344 0.331893 0.255808 O\n0.114300 0.989492 0.409450 O\n0.010509 0.885701 0.090550 O\n0.885702 0.010509 0.590550 O\n0.989492 0.114299 0.909450 O\n0.908502 0.371180 0.786947 O\n0.628821 0.091499 0.713053 O\n0.091499 0.628821 0.213054 O\n0.480909 0.738519 0.960819 O\n0.223249 0.776752 0.750000 O\n",
"nsites": 34,
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"elements": [
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"Te",
"O"
],
"chemical_system": "O-Rb-Te",
"density": 4.272435539473403,
"density_atomic": 0.04796007327024456,
"volume": 708.9230203719125,
"volume_molar": 12.55657122554119,
"formula_full": "Rb12 Te4 O18",
"formula_reduced": "Rb6Te2O9",
"formula_anonymous": "A2B6C9",
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"spacegroup": 15
},
{
"id": "jvasp-99279",
"created_at": "2022-09-04T14:35:44.746553Z",
"updated_at": "2022-09-04T14:35:44.746581Z",
"structure_string": "Na2 Ca8 B6 O18\n1.0\n6.486982 0.000000 -0.000000\n-3.243492 5.612888 -0.000000\n-0.000000 -0.000000 10.727816\nNa Ca B O\n2 8 6 18\ndirect\n0.228620 0.151781 0.250000 Na\n0.076839 0.848219 0.750000 Na\n0.719750 -0.000000 0.000000 Ca\n0.293979 0.700049 0.250000 Ca\n0.593930 0.299951 0.750000 Ca\n0.863694 0.571181 0.027615 Ca\n0.719750 -0.000000 0.500000 Ca\n0.863694 0.571181 0.472385 Ca\n0.292514 0.428819 0.972385 Ca\n0.292514 0.428819 0.527615 Ca\n0.607572 0.756615 0.750000 B\n0.701272 0.658833 0.250000 B\n0.042439 0.341167 0.750000 B\n0.294697 -0.000000 0.000000 B\n0.850957 0.243386 0.250000 B\n0.294697 -0.000000 0.500000 B\n0.938557 0.723784 0.250000 O\n0.663339 0.678999 0.639114 O\n0.504203 0.208108 0.528091 O\n0.576299 0.621653 0.138800 O\n0.609414 0.094781 0.250000 O\n0.296096 0.791893 0.028091 O\n0.214773 0.276217 0.750000 O\n0.984340 0.321002 0.360887 O\n0.082826 -0.000000 0.500000 O\n0.984340 0.321002 0.139113 O\n0.504203 0.208108 0.971909 O\n0.663339 0.678999 0.860887 O\n0.954646 0.378348 0.638800 O\n0.576299 0.621653 0.361200 O\n0.296096 0.791893 0.471909 O\n0.954646 0.378348 0.861200 O\n0.082826 -0.000000 0.000000 O\n0.514633 0.905219 0.750000 O\n",
"nsites": 34,
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"elements": [
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"O"
],
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"density": 3.0585430951458963,
"density_atomic": 0.08704393817116853,
"volume": 390.60732676341365,
"volume_molar": 6.918506775460565,
"formula_full": "Na2 Ca8 B6 O18",
"formula_reduced": "NaCa4(BO3)3",
"formula_anonymous": "AB3C4D9",
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"spacegroup": 40
},
{
"id": "jvasp-97360",
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