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{
"id": "jvasp-119390",
"created_at": "2022-09-04T14:38:49.496547Z",
"updated_at": "2022-09-04T14:38:49.496579Z",
"structure_string": "Li3 V6 O3 F15\n1.0\n5.088421 0.005991 0.088686\n-2.510973 4.798487 -0.334264\n-0.010127 -0.093335 12.509778\nLi V O F\n3 6 3 15\ndirect\n0.598209 0.224064 0.107667 Li\n0.595524 0.200357 0.586774 Li\n0.291972 0.565583 0.922928 Li\n0.331665 0.640120 0.167957 V\n0.020617 0.022457 0.003154 V\n0.319120 0.659038 0.674698 V\n0.016070 0.005082 0.494187 V\n0.648117 0.322376 0.344035 V\n0.697069 0.353947 0.829499 V\n0.390153 0.189923 0.449362 O\n0.076391 0.538387 0.786753 O\n0.275497 0.335950 0.082767 O\n0.235243 0.799928 0.032635 F\n0.455536 0.545207 0.296824 F\n0.020837 0.337741 0.580169 F\n0.388395 0.012685 0.234373 F\n0.858837 0.107460 0.371237 F\n0.789950 0.233748 0.968557 F\n0.550559 0.447105 0.696174 F\n0.900216 0.460437 0.207420 F\n0.627839 0.996567 0.754030 F\n0.951537 0.647612 0.423089 F\n0.702906 0.686835 0.915801 F\n0.592373 0.820184 0.549029 F\n0.263064 0.171077 0.873372 F\n0.156238 0.906112 0.626544 F\n0.748497 0.876619 0.124857 F\n",
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{
"id": "jvasp-29441",
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"structure_string": "Cd1 Hg4 C6 S6 Br4 N6\n1.0\n6.041147 0.000000 1.723344\n3.020574 8.907436 0.861672\n-0.190088 0.000000 12.116587\nCd Hg C S Br N\n1 4 6 6 4 6\ndirect\n0.035630 -0.000000 -0.000000 Cd\n0.474105 0.685701 0.378656 Hg\n0.852760 0.685701 0.621344 Hg\n0.159805 0.314300 0.378656 Hg\n0.538461 0.314300 0.621344 Hg\n0.933429 0.736423 0.854755 C\n0.788183 0.736423 0.145244 C\n0.524608 0.263577 0.145245 C\n0.259626 -0.000000 0.228591 C\n0.488217 -0.000000 0.771409 C\n0.669852 0.263577 0.854755 C\n0.257747 0.385668 0.175348 S\n0.658757 -0.000000 0.642852 S\n0.301609 -0.000000 0.357148 S\n0.433096 0.385668 0.824652 S\n0.643414 0.614333 0.175348 S\n0.818763 0.614333 0.824652 S\n0.061211 0.307597 0.599449 Br\n0.368809 0.692403 0.599448 Br\n0.660660 0.307597 0.400551 Br\n0.968257 0.692403 0.400551 Br\n0.232623 -0.000000 0.136316 N\n0.015838 0.820210 0.879082 N\n0.836047 0.179791 0.879082 N\n0.715130 0.179791 0.120917 N\n0.368939 -0.000000 0.863684 N\n0.894920 0.820210 0.120917 N\n",
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"density": 4.013338309655217,
"density_atomic": 0.041226081885737224,
"volume": 654.9252018378455,
"volume_molar": 14.60759908421821,
"formula_full": "Cd1 Hg4 C6 S6 Br4 N6",
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{
"id": "jvasp-29614",
"created_at": "2022-09-04T14:37:59.819317Z",
"updated_at": "2022-09-04T14:37:59.819340Z",
"structure_string": "Cd9 I18\n1.0\n4.286589 0.000000 0.000000\n-2.143295 3.712296 -0.000000\n-0.000000 -0.000000 61.906413\nCd I\n9 18\ndirect\n0.000000 0.000000 0.805554 Cd\n0.666668 0.333333 0.472239 Cd\n0.000000 0.000000 0.138899 Cd\n0.666668 0.333333 0.027797 Cd\n0.666668 0.333333 0.250027 Cd\n0.000000 0.000000 0.916631 Cd\n0.000000 0.000000 0.694428 Cd\n0.333334 0.666668 0.361097 Cd\n0.666668 0.333333 0.583303 Cd\n0.666668 0.333333 0.110902 I\n0.666668 0.333333 0.666423 I\n0.333334 0.666668 0.833564 I\n0.000000 0.000000 0.333081 I\n0.666668 0.333333 0.389099 I\n0.333334 0.666668 0.166921 I\n0.000000 0.000000 0.999796 I\n0.333334 0.666668 0.944655 I\n0.333334 0.666668 0.055820 I\n0.666668 0.333333 0.888631 I\n0.333334 0.666668 0.611324 I\n0.333334 0.666668 0.500243 I\n0.333334 0.666668 0.278033 I\n0.000000 0.000000 0.444219 I\n0.000000 0.000000 0.555304 I\n0.000000 0.000000 0.222024 I\n0.666668 0.333333 0.777545 I\n0.333334 0.666668 0.722441 I\n",
"nsites": 27,
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"volume": 985.1221482056966,
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"formula_full": "Cd9 I18",
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{
"id": "jvasp-54839",
"created_at": "2022-09-04T14:37:44.741479Z",
"updated_at": "2022-09-04T14:37:44.741507Z",
"structure_string": "K2 Mn1 Nb6 Cl18\n1.0\n8.135038 0.001823 5.738915\n2.975666 7.571277 5.738916\n0.002674 0.001823 9.955600\nK Mn Nb Cl\n2 1 6 18\ndirect\n0.278095 0.278095 0.278096 K\n0.721905 0.721904 0.721905 K\n0.000000 0.000000 0.000000 Mn\n0.291562 0.655819 0.410474 Nb\n0.410474 0.291562 0.655820 Nb\n0.655820 0.410474 0.291563 Nb\n0.708438 0.344180 0.589527 Nb\n0.344181 0.589526 0.708438 Nb\n0.589526 0.708438 0.344181 Nb\n0.215496 0.357437 0.929638 Cl\n0.563352 0.422906 0.850464 Cl\n0.848848 0.303745 0.021843 Cl\n0.151153 0.696255 0.978158 Cl\n0.577093 0.149536 0.436648 Cl\n0.642563 0.070362 0.784505 Cl\n0.303745 0.021842 0.848848 Cl\n0.929638 0.215495 0.357438 Cl\n0.422907 0.850464 0.563353 Cl\n0.784505 0.642563 0.070363 Cl\n0.696256 0.978158 0.151153 Cl\n0.436648 0.577093 0.149537 Cl\n0.850464 0.563352 0.422907 Cl\n0.357438 0.929638 0.215496 Cl\n0.978158 0.151152 0.696256 Cl\n0.070362 0.784504 0.642563 Cl\n0.021842 0.848847 0.303745 Cl\n0.149536 0.436648 0.577094 Cl\n",
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"density": 3.5995437079415002,
"density_atomic": 0.044048019120945615,
"volume": 612.9674055458494,
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"formula_full": "K2 Mn1 Nb6 Cl18",
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{
"id": "jvasp-29623",
"created_at": "2022-09-04T14:37:59.386144Z",
"updated_at": "2022-09-04T14:37:59.386167Z",
"structure_string": "Cd9 I18\n1.0\n4.286666 -0.000000 0.000000\n-2.143333 3.712362 -0.000000\n0.000000 -0.000000 61.901032\nCd I\n9 18\ndirect\n-0.000000 0.000000 0.805545 Cd\n-0.000000 0.000000 0.361137 Cd\n-0.000000 0.000000 0.138896 Cd\n0.666668 0.333333 0.027776 Cd\n0.666668 0.333333 0.249996 Cd\n-0.000000 0.000000 0.916636 Cd\n-0.000000 0.000000 0.472171 Cd\n0.666668 0.333333 0.583305 Cd\n-0.000000 0.000000 0.694457 Cd\n0.666668 0.333333 0.110902 I\n0.333334 0.666667 0.833563 I\n0.333334 0.666667 0.389153 I\n0.666668 0.333333 0.777541 I\n0.333334 0.666667 0.166924 I\n0.666668 0.333333 0.444178 I\n0.000000 -0.000000 -0.000220 I\n0.333334 0.666667 0.944666 I\n0.333334 0.666667 0.278024 I\n0.333334 0.666667 0.611336 I\n0.333334 0.666667 0.055806 I\n0.666668 0.333333 0.666454 I\n-0.000000 0.000000 0.222003 I\n-0.000000 0.000000 0.555308 I\n0.333334 0.666667 0.722474 I\n0.666668 0.333333 0.333133 I\n0.666668 0.333333 0.888637 I\n0.333334 0.666667 0.500199 I\n",
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{
"id": "jvasp-29772",
"created_at": "2022-09-04T14:37:57.713140Z",
"updated_at": "2022-09-04T14:37:57.713160Z",
"structure_string": "Cd9 I18\n1.0\n4.286435 -0.000000 0.000000\n-2.143217 3.712162 0.000000\n-0.000000 -0.000000 61.908461\nCd I\n9 18\ndirect\n0.000000 0.000000 0.805584 Cd\n0.666666 0.333333 0.472229 Cd\n0.000000 0.000000 0.361079 Cd\n0.000000 0.000000 0.138899 Cd\n0.666666 0.333333 0.249985 Cd\n0.333332 0.666667 0.694428 Cd\n0.000000 0.000000 0.583326 Cd\n0.000000 0.000000 0.916645 Cd\n0.666666 0.333333 0.027775 Cd\n0.333332 0.666667 0.944672 I\n0.333332 0.666667 0.833590 I\n0.333332 0.666667 0.389105 I\n0.666666 0.333333 0.777563 I\n0.333332 0.666667 0.166922 I\n0.000000 0.000000 0.999778 I\n0.666666 0.333333 0.110902 I\n0.666666 0.333333 0.888648 I\n0.000000 0.000000 0.444230 I\n0.333332 0.666667 0.055801 I\n0.333332 0.666667 0.278008 I\n0.666666 0.333333 0.666411 I\n0.000000 0.000000 0.722435 I\n0.666666 0.333333 0.555324 I\n0.666666 0.333333 0.333083 I\n0.000000 0.000000 0.221990 I\n0.333332 0.666667 0.611335 I\n0.333332 0.666667 0.500253 I\n",
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{
"id": "jvasp-57050",
"created_at": "2022-09-04T14:37:29.841543Z",
"updated_at": "2022-09-04T14:37:29.841562Z",
"structure_string": "K2 Ge1 I6 O18\n1.0\n7.409135 -0.023387 -0.888455\n-0.998592 7.341570 -0.888455\n-0.020486 -0.023387 7.462186\nK Ge I O\n2 1 6 18\ndirect\n0.326580 0.326580 0.326581 K\n0.673420 0.673419 0.673421 K\n0.000000 0.000000 0.000000 Ge\n0.794446 0.369102 0.160865 I\n0.839136 0.205554 0.630898 I\n0.160864 0.794445 0.369103 I\n0.205555 0.630897 0.839137 I\n0.630898 0.839136 0.205556 I\n0.369102 0.160864 0.794446 I\n0.184827 0.947985 0.182063 O\n0.423723 0.408704 0.814666 O\n0.794563 0.883521 0.416067 O\n0.185334 0.576276 0.591296 O\n0.052015 0.817937 0.815174 O\n0.182062 0.184826 0.947985 O\n0.815173 0.052015 0.817939 O\n0.205438 0.116478 0.583935 O\n0.576277 0.591295 0.185335 O\n0.416066 0.794562 0.883523 O\n0.591295 0.185334 0.576277 O\n0.814666 0.423723 0.408706 O\n0.947985 0.182062 0.184828 O\n0.583935 0.205437 0.116479 O\n0.116478 0.583934 0.205438 O\n0.817939 0.815173 0.052016 O\n0.883522 0.416065 0.794563 O\n0.408705 0.814665 0.423724 O\n",
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{
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"created_at": "2022-09-04T14:37:29.725000Z",
"updated_at": "2022-09-04T14:37:29.725025Z",
"structure_string": "K2 Sr1 Nb6 Cl18\n1.0\n8.296865 -0.002553 5.939972\n3.051348 7.715389 5.939973\n-0.003757 -0.002553 10.203981\nK Sr Nb Cl\n2 1 6 18\ndirect\n0.221447 0.221447 0.221447 K\n0.778552 0.778554 0.778553 K\n0.499999 0.500000 0.500000 Sr\n0.148689 0.787658 0.925556 Nb\n0.074444 0.851310 0.212342 Nb\n0.851310 0.212343 0.074444 Nb\n0.212342 0.074444 0.851310 Nb\n0.787657 0.925556 0.148689 Nb\n0.925555 0.148691 0.787658 Nb\n0.841758 0.334278 0.512272 Cl\n0.337624 0.915445 0.076406 Cl\n0.575273 0.161815 0.263393 Cl\n0.334276 0.512273 0.841759 Cl\n0.915443 0.076407 0.337624 Cl\n0.424726 0.838186 0.736606 Cl\n0.161814 0.263394 0.575274 Cl\n0.736606 0.424727 0.838185 Cl\n0.263393 0.575274 0.161814 Cl\n0.158241 0.665723 0.487727 Cl\n0.662375 0.084556 0.923594 Cl\n0.512272 0.841760 0.334277 Cl\n0.923593 0.662376 0.084555 Cl\n0.076406 0.337625 0.915444 Cl\n0.084555 0.923594 0.662375 Cl\n0.487727 0.158241 0.665723 Cl\n0.838185 0.736607 0.424726 Cl\n0.665722 0.487728 0.158241 Cl\n",
"nsites": 27,
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{
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"created_at": "2022-09-04T14:37:13.373176Z",
"updated_at": "2022-09-04T14:37:13.373199Z",
"structure_string": "Sr4 Al6 S1 O16\n1.0\n7.665400 -0.000000 -2.710128\n-3.832700 6.638431 -2.710128\n0.000000 0.000000 8.130385\nSr Al S O\n4 6 1 16\ndirect\n0.388784 0.388784 0.388784 Sr\n0.611216 0.000000 -0.000000 Sr\n0.000000 0.000000 0.611215 Sr\n-0.000000 0.611216 -0.000000 Sr\n0.500000 0.250000 0.749999 Al\n0.250000 0.500000 0.749999 Al\n0.250000 0.750000 0.499999 Al\n0.750000 0.500000 0.250000 Al\n0.500000 0.750000 0.250000 Al\n0.750000 0.250000 0.499999 Al\n0.000000 0.000000 0.000000 S\n0.602901 0.304706 0.602901 O\n0.183331 0.000000 -0.000000 O\n0.397099 0.000000 0.701804 O\n0.816669 0.816669 0.816668 O\n-0.000000 0.397099 0.701804 O\n0.298196 0.298196 0.695294 O\n-0.000000 0.701804 0.397098 O\n0.397099 0.701804 -0.000000 O\n0.695294 0.298196 0.298195 O\n0.701804 0.397099 -0.000000 O\n0.602901 0.602901 0.304705 O\n0.304706 0.602901 0.602901 O\n0.701804 0.000000 0.397098 O\n0.298196 0.695294 0.298195 O\n-0.000000 0.183331 -0.000000 O\n0.000000 0.000000 0.183331 O\n",
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{
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"created_at": "2022-09-04T14:37:07.487205Z",
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"structure_string": "Mg1 Al10 O16\n1.0\n0.000021 4.038487 4.038448\n-4.038444 4.038487 -0.000019\n-3.913087 -7.951624 3.913095\nMg Al O\n1 10 16\ndirect\n0.809783 0.309782 0.429363 Mg\n0.691319 0.191318 0.073976 Al\n0.498021 0.998019 0.494068 Al\n0.749715 0.745482 0.240703 Al\n0.759368 0.259367 0.762047 Al\n0.245484 0.249714 0.240703 Al\n0.243339 0.259367 0.762043 Al\n0.189328 0.689327 0.567977 Al\n0.759368 0.743339 0.762043 Al\n0.310120 0.810119 0.930322 Al\n0.245483 0.745481 0.240699 Al\n0.622710 0.122710 0.868103 O\n0.378143 0.382103 0.142378 O\n0.882109 0.382107 0.142381 O\n0.122608 0.622607 0.367839 O\n0.882105 0.878142 0.142378 O\n0.388528 0.350779 0.627818 O\n0.882449 0.382448 0.647325 O\n0.120480 0.620480 0.859162 O\n0.375763 0.875761 0.127309 O\n0.120481 0.118241 0.859167 O\n0.618241 0.620481 0.859166 O\n0.162508 0.101635 0.365797 O\n0.850781 0.888527 0.627818 O\n0.388525 0.888524 0.627818 O\n0.601636 0.662507 0.365797 O\n0.601636 0.101635 0.365797 O\n",
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{
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"created_at": "2022-09-04T14:37:29.518014Z",
"updated_at": "2022-09-04T14:37:29.518042Z",
"structure_string": "Li3 V6 O9 F9\n1.0\n4.996811 -0.024065 0.001560\n2.339293 4.423479 -0.002597\n0.628263 0.187146 13.324195\nLi V O F\n3 6 9 9\ndirect\n0.647994 0.674062 0.884384 Li\n0.964061 0.030852 0.217285 Li\n0.314336 0.355453 0.551901 Li\n0.673287 0.685690 0.670285 V\n0.625360 0.681337 0.157952 V\n0.025717 0.973870 0.001841 V\n0.367761 0.297926 0.825479 V\n0.318286 0.377580 0.337528 V\n0.016570 0.987783 0.492802 V\n0.088237 0.265700 0.421617 O\n0.270536 0.058771 0.913787 O\n0.261865 0.681125 0.415268 O\n0.327393 0.734475 0.082383 O\n0.433613 0.582610 0.756124 O\n0.602785 0.394164 0.248537 O\n0.613216 0.993264 0.750105 O\n0.749676 0.910071 0.085011 O\n0.937938 0.727683 0.581246 O\n0.014384 0.378612 0.746690 F\n0.949593 0.321338 0.088700 F\n0.690223 0.344298 0.579015 F\n0.346880 0.013450 0.246619 F\n0.662580 0.294656 0.922526 F\n0.325420 0.974218 0.587875 F\n0.662084 0.067056 0.416149 F\n0.028418 0.665222 0.911040 F\n0.983050 0.648186 0.253689 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.607551859635948,
"density_atomic": 0.09144562470983975,
"volume": 295.2574285065247,
"volume_molar": 6.585488129266402,
"formula_full": "Li3 V6 O9 F9",
"formula_reduced": "LiV2(OF)3",
"formula_anonymous": "AB2C3D3",
"energy_above_hull": 1.8252955275,
"spacegroup": 1
},
{
"id": "jvasp-43076",
"created_at": "2022-09-04T14:36:18.967258Z",
"updated_at": "2022-09-04T14:36:18.967283Z",
"structure_string": "Na5 Li3 Ti5 O14\n1.0\n5.213102 -0.002039 0.015519\n-0.895718 6.948682 0.015623\n-1.609261 -0.240980 8.028272\nNa Li Ti O\n5 3 5 14\ndirect\n0.513638 0.998662 0.496640 Na\n0.912548 0.844748 0.346496 Na\n0.647116 0.307179 0.812373 Na\n0.074313 0.135227 0.640885 Na\n0.357631 0.710046 0.210900 Na\n0.174154 0.467468 0.915501 Li\n0.857475 0.709936 0.712554 Li\n0.567934 0.152453 0.140340 Li\n0.126241 0.281501 0.265795 Ti\n0.699296 0.425160 0.427132 Ti\n0.452792 0.857627 0.867363 Ti\n0.013625 0.987173 0.994441 Ti\n0.276059 0.577526 0.584133 Ti\n0.041879 0.535828 0.351622 O\n0.463047 0.402796 0.216145 O\n0.833728 0.177771 0.375658 O\n0.405810 0.310297 0.522848 O\n0.682218 0.882682 0.075260 O\n0.600054 0.673203 0.479338 O\n0.124521 0.748091 0.952312 O\n0.969829 0.448027 0.658210 O\n0.486488 0.592887 0.804700 O\n0.205654 0.827240 0.619798 O\n0.752480 0.979851 0.780204 O\n0.945907 0.269408 0.049607 O\n0.310851 0.100603 0.900835 O\n0.219160 0.024917 0.227823 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
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"Li",
"Ti",
"O"
],
"chemical_system": "Li-Na-O-Ti",
"density": 3.418652780430722,
"density_atomic": 0.09278365289910608,
"volume": 290.9995366248415,
"volume_molar": 6.4905191505539666,
"formula_full": "Na5 Li3 Ti5 O14",
"formula_reduced": "Na5Li3Ti5O14",
"formula_anonymous": "A3B5C5D14",
"energy_above_hull": 2.338889839506173,
"spacegroup": 1
}
]
}