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{
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"structure_string": "K8 U2 P4 O20\n1.0\n6.904584 0.000000 0.000000\n0.000000 6.904584 0.000000\n-0.000000 -0.000000 11.903618\nK U P O\n8 2 4 20\ndirect\n0.750000 0.502195 0.921515 K\n0.250000 0.497805 0.078485 K\n0.750000 0.997804 0.921515 K\n0.002195 0.250000 0.578485 K\n0.250000 0.002195 0.078485 K\n0.497805 0.250000 0.578485 K\n0.997804 0.750000 0.421515 K\n0.502195 0.750000 0.421515 K\n0.750000 0.250000 0.250000 U\n0.250000 0.750000 0.750000 U\n0.750000 0.750000 0.168990 P\n0.250000 0.250000 0.331010 P\n0.250000 0.250000 0.831010 P\n0.750000 0.750000 0.668990 P\n0.750000 0.250000 0.093717 O\n0.250000 0.750000 0.906284 O\n0.065181 0.250000 0.901715 O\n0.250000 0.065181 0.401714 O\n0.074254 0.250000 0.245203 O\n0.250000 0.425746 0.745203 O\n0.425746 0.250000 0.245203 O\n0.934818 0.750000 0.098286 O\n0.250000 0.434818 0.401714 O\n0.925746 0.750000 0.754797 O\n0.250000 0.750000 0.593717 O\n0.250000 0.074254 0.745203 O\n0.750000 0.250000 0.406284 O\n0.434818 0.250000 0.901715 O\n0.750000 0.925746 0.254797 O\n0.750000 0.565181 0.598286 O\n0.750000 0.574253 0.254797 O\n0.565181 0.750000 0.098286 O\n0.574253 0.750000 0.754797 O\n0.750000 0.934818 0.598286 O\n",
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"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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"created_at": "2022-09-04T14:36:08.287240Z",
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"structure_string": "Li10 V2 P4 O18\n1.0\n7.328696 -0.057777 -2.051241\n-4.229608 5.985276 -2.051241\n0.030208 0.057777 7.610287\nLi V P O\n10 2 4 18\ndirect\n0.250001 0.750001 0.500001 Li\n0.250001 0.024811 0.774811 Li\n0.475190 0.250000 0.225190 Li\n0.024811 0.250001 0.774811 Li\n0.750001 0.524811 0.774811 Li\n0.524811 0.750001 0.774811 Li\n0.750001 0.250000 0.500000 Li\n0.750000 0.975190 0.225190 Li\n0.250000 0.475190 0.225190 Li\n0.975190 0.750000 0.225190 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.790374 0.290374 0.080747 P\n0.209627 0.709627 0.919254 P\n0.290374 0.209626 0.500000 P\n0.709627 0.790374 0.500001 P\n0.519547 0.302843 0.500000 O\n0.980455 0.480454 0.783297 O\n0.250000 0.250000 0.000000 O\n0.815514 0.122792 0.938304 O\n0.684487 0.622792 0.307279 O\n0.302843 0.802843 0.783297 O\n0.750000 0.750000 0.000000 O\n0.184487 0.877209 0.061697 O\n0.877209 0.815514 0.692722 O\n0.802843 0.019546 0.500000 O\n0.019546 0.519547 0.216704 O\n0.315514 0.377209 0.692722 O\n0.377209 0.684487 0.061697 O\n0.697158 0.197158 0.216704 O\n0.197158 0.980455 0.500001 O\n0.480454 0.697158 0.500001 O\n0.122792 0.184487 0.307279 O\n0.622792 0.315514 0.938305 O\n",
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"structure_string": "Ca10 P12 Pd12\n1.0\n4.118191 -0.000003 0.000001\n-0.000005 8.154886 -0.000000\n0.000004 0.000000 19.274739\nCa P Pd\n10 12 12\ndirect\n0.499998 0.992201 0.181771 Ca\n0.999999 0.001219 0.629734 Ca\n0.499998 0.492202 0.818229 Ca\n0.499999 0.507799 0.181771 Ca\n-0.000001 0.998782 0.370266 Ca\n0.499999 0.007799 0.818229 Ca\n0.000001 -0.000000 -0.000000 Ca\n-0.000001 0.498781 0.629734 Ca\n0.999998 0.501219 0.370265 Ca\n-0.000001 0.500000 0.000000 Ca\n0.499999 0.250000 0.942020 P\n-0.000000 0.250000 0.126204 P\n-0.000002 0.750000 0.873797 P\n-0.000001 0.750000 0.244860 P\n0.499998 0.750000 0.426695 P\n0.499999 0.250000 0.573305 P\n0.999999 0.250000 0.755140 P\n0.499999 0.750000 0.576489 P\n-0.000000 0.250000 0.241776 P\n-0.000001 0.750000 0.758224 P\n0.499998 0.750000 0.057980 P\n0.499998 0.250000 0.423511 P\n0.499999 0.500000 0.500000 Pd\n0.499999 0.000000 0.500000 Pd\n-0.000001 0.750000 0.501253 Pd\n0.499998 0.750001 0.699056 Pd\n0.499999 0.750001 0.305748 Pd\n0.500000 0.250000 0.066775 Pd\n0.499999 0.250000 0.300944 Pd\n0.999998 0.250001 0.879269 Pd\n0.499998 0.250000 0.694253 Pd\n0.999997 0.750001 0.120731 Pd\n-0.000000 0.250000 0.498747 Pd\n0.499998 0.750001 0.933225 Pd\n",
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"structure_string": "H14 C16 N2 O2\n1.0\n5.734309 0.014971 -1.588896\n-2.954681 6.860161 -1.761097\n-0.042366 0.041812 7.388674\nH C N O\n14 16 2 2\ndirect\n0.848955 0.029792 0.218771 H\n0.242617 0.174129 0.358119 H\n0.509380 0.249855 0.577060 H\n0.721597 0.505805 0.865052 H\n0.937117 0.315611 0.809248 H\n0.733932 0.453090 0.467020 H\n0.848841 0.529809 0.218440 H\n0.063362 0.326776 0.161939 H\n0.509512 0.749868 0.577415 H\n0.721724 0.005832 0.865396 H\n0.063485 0.826758 0.162267 H\n0.937244 0.815636 0.809596 H\n0.734057 0.953068 0.467350 H\n0.242739 0.674117 0.358473 H\n0.137044 0.363287 0.900385 C\n0.238677 0.381594 0.597863 C\n0.576131 0.466957 0.929016 C\n0.649600 0.482089 0.127456 C\n0.387530 0.302483 0.483600 C\n0.317963 0.407687 0.810438 C\n0.466193 0.426692 0.214287 C\n0.206934 0.368035 0.096891 C\n0.466315 0.926676 0.214618 C\n0.576253 0.966974 0.929354 C\n0.649719 0.982083 0.127786 C\n0.387656 0.802482 0.483940 C\n0.318088 0.907711 0.810775 C\n0.137171 0.863300 0.900723 C\n0.207058 0.868026 0.097220 C\n0.238802 0.881608 0.598193 C\n0.546865 0.931605 0.409360 N\n0.546740 0.431615 0.409026 N\n0.045220 0.901587 0.503630 O\n0.045091 0.401579 0.503312 O\n",
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"structure_string": "Zn1 H18 C11 O4\n1.0\n4.062418 0.155758 -0.112071\n1.473371 4.258381 0.184904\n-0.295491 0.252942 16.164816\nZn H C O\n1 18 11 4\ndirect\n0.839760 -0.051768 0.155969 Zn\n0.659654 0.264331 0.504009 H\n0.633627 0.777174 0.428703 H\n0.078420 0.767867 0.890820 H\n0.585866 0.697380 0.744893 H\n0.121834 0.822019 0.733058 H\n0.611528 0.738059 0.585974 H\n0.147172 0.865675 0.575047 H\n0.195421 0.393098 0.492562 H\n0.541359 0.656773 0.904482 H\n0.588547 0.129339 0.975963 H\n0.128441 0.235953 0.959704 H\n0.618702 0.183276 0.819026 H\n0.156154 0.299904 0.805310 H\n0.640250 0.225698 0.661311 H\n0.176357 0.350987 0.649857 H\n0.690675 0.295340 0.347017 H\n0.220813 0.433097 0.332569 H\n0.169189 0.901576 0.415519 H\n0.274082 0.486516 0.051453 C\n0.338463 0.334284 0.969525 C\n0.329177 0.561367 0.895015 C\n0.370215 0.393929 0.813993 C\n0.367241 0.608531 0.737443 C\n0.414445 0.688845 0.421755 C\n0.391244 0.650854 0.579454 C\n0.416107 0.479709 0.499319 C\n0.447236 0.508522 0.342469 C\n0.453767 0.716286 0.266715 C\n0.395264 0.439819 0.656827 C\n0.029496 0.763601 0.050884 O\n0.738782 0.637016 0.229663 O\n0.183017 0.966811 0.244421 O\n0.443644 0.343033 0.118574 O\n",
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{
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"structure_string": "Cd1 H18 C11 O4\n1.0\n3.819669 0.064400 0.186068\n0.762545 4.297714 0.307606\n0.176794 0.019628 15.959239\nCd H C O\n1 18 11 4\ndirect\n0.121267 0.085517 0.853915 Cd\n0.715342 0.369603 0.482329 H\n0.507913 0.844469 0.564669 H\n0.648126 0.884868 0.130242 H\n-0.016344 0.898675 0.249246 H\n0.416396 0.877176 0.283955 H\n0.747502 0.890322 0.406166 H\n0.184509 0.860366 0.439142 H\n0.151355 0.341179 0.514965 H\n0.229038 0.878692 0.091322 H\n0.472665 0.369519 0.026937 H\n0.888590 0.355288 0.069093 H\n0.193259 0.388011 0.180239 H\n0.623994 0.373113 0.214674 H\n0.942013 0.393200 0.331250 H\n0.377826 0.364173 0.364272 H\n0.521062 0.298345 0.632489 H\n0.950454 0.285795 0.664513 H\n0.946979 0.825096 0.596108 H\n0.766567 0.687910 0.966566 C\n0.651770 0.517148 0.046035 C\n0.472293 0.727159 0.114998 C\n0.381107 0.536247 0.194759 C\n0.225816 0.732983 0.268425 C\n0.759777 0.682708 0.578035 C\n0.990439 0.720785 0.422896 C\n0.906648 0.510803 0.499396 C\n0.700552 0.448755 0.650760 C\n0.536331 0.571974 0.733386 C\n0.136173 0.534046 0.346742 C\n0.603779 0.965980 0.946079 O\n0.594868 0.387088 0.799611 O\n0.333637 0.839659 0.733817 O\n0.037422 0.562211 0.922152 O\n",
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"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.0780024958155856,
"density_atomic": 0.13024698199228865,
"volume": 261.0425169161539,
"volume_molar": 4.623631709452234,
"formula_full": "Cd1 H18 C11 O4",
"formula_reduced": "CdH18C11O4",
"formula_anonymous": "AB4C11D18",
"energy_above_hull": 4.563704227941177,
"spacegroup": 1
},
{
"id": "jvasp-112118",
"created_at": "2022-09-04T14:38:42.728773Z",
"updated_at": "2022-09-04T14:38:42.728807Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n3.983606 0.101715 0.447062\n1.088914 4.288569 0.573912\n0.230135 -0.074990 15.660498\nCd H C O\n1 18 11 4\ndirect\n0.042472 0.940553 0.144939 Cd\n0.907798 0.670362 0.485841 H\n0.183625 0.216676 0.397842 H\n0.933116 0.283720 0.883779 H\n0.213563 0.363004 0.741124 H\n0.100165 0.728307 0.679572 H\n0.950822 0.109023 0.548441 H\n0.322429 0.107114 0.597956 H\n0.313136 0.637461 0.523623 H\n0.536042 0.290224 0.845530 H\n0.211054 0.719369 0.937506 H\n0.608494 0.760359 0.964456 H\n0.495693 0.831607 0.770662 H\n0.866518 0.839814 0.818958 H\n0.720862 0.217998 0.688502 H\n0.609144 0.583328 0.626998 H\n0.166225 0.771427 0.333984 H\n0.570148 0.732199 0.370562 H\n0.591848 0.178717 0.435702 H\n0.484078 0.356692 0.027112 C\n0.482052 0.588843 0.947400 C\n0.680177 0.440009 0.866365 C\n0.745989 0.682704 0.792558 C\n0.991556 0.543783 0.715423 C\n0.343349 0.349017 0.420623 C\n0.075397 0.261423 0.575624 C\n0.155660 0.500059 0.502286 C\n0.410964 0.596051 0.348803 C\n0.605106 0.481121 0.264563 C\n0.830630 0.401799 0.652638 C\n0.236181 0.416809 0.088013 O\n0.575002 0.683436 0.196911 O\n0.800367 0.203442 0.264465 O\n0.736866 0.107466 0.030218 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.0429912142632394,
"density_atomic": 0.12805251217473165,
"volume": 265.51607166914414,
"volume_molar": 4.7028681106877475,
"formula_full": "Cd1 H18 C11 O4",
"formula_reduced": "CdH18C11O4",
"formula_anonymous": "AB4C11D18",
"energy_above_hull": 4.563966580882353,
"spacegroup": 1
},
{
"id": "jvasp-112138",
"created_at": "2022-09-04T14:38:44.966254Z",
"updated_at": "2022-09-04T14:38:44.966280Z",
"structure_string": "Zn1 H18 C11 O4\n1.0\n4.401702 0.022215 0.796034\n-2.295212 4.335555 -1.082941\n0.111321 -0.235885 14.188396\nZn H C O\n1 18 11 4\ndirect\n0.157405 0.228545 0.160638 Zn\n0.067954 0.019081 0.539938 H\n0.601104 0.561661 0.449759 H\n0.010918 0.238168 0.925277 H\n0.129066 0.162898 0.697790 H\n0.903042 0.867711 0.768332 H\n0.780819 0.512624 0.605260 H\n0.106478 0.426405 0.538839 H\n0.376852 0.914270 0.471948 H\n0.209131 0.543412 0.858032 H\n0.727052 0.791830 0.947198 H\n0.582318 0.458537 0.001129 H\n0.655453 0.360466 0.783141 H\n0.445490 0.057394 0.851617 H\n0.546513 0.937990 0.631489 H\n0.294711 0.638030 0.699343 H\n0.955395 0.082066 0.386257 H\n0.205183 0.926443 0.309932 H\n0.901435 0.446022 0.381178 H\n0.302062 0.716984 0.056012 C\n0.499092 0.597988 0.974210 C\n0.260246 0.395763 0.892451 C\n0.402258 0.206639 0.815594 C\n0.160662 0.010029 0.735202 C\n0.870416 0.649041 0.419775 C\n0.052981 0.618603 0.576603 C\n0.106726 0.818500 0.502453 C\n0.947261 0.861700 0.347739 C\n0.699884 0.736416 0.270319 C\n0.281859 0.799203 0.661125 C\n0.092231 0.539223 0.115398 O\n0.726829 0.911398 0.213152 O\n0.463217 0.458926 0.266732 O\n0.336523 -0.014047 0.057340 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.7173736567404119,
"density_atomic": 0.12573409234995275,
"volume": 270.4119413004438,
"volume_molar": 4.789584628518029,
"formula_full": "Zn1 H18 C11 O4",
"formula_reduced": "ZnH18C11O4",
"formula_anonymous": "AB4C11D18",
"energy_above_hull": 4.5754624823529415,
"spacegroup": 1
},
{
"id": "jvasp-112185",
"created_at": "2022-09-04T14:38:45.896689Z",
"updated_at": "2022-09-04T14:38:45.896707Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n3.858700 -0.028515 0.387548\n1.640046 4.159224 0.499010\n0.177804 -0.021064 16.977612\nCd H C O\n1 18 11 4\ndirect\n0.117390 -0.019451 0.847087 Cd\n0.694000 0.683653 0.501603 H\n0.677231 0.178666 0.580595 H\n0.350768 0.419378 0.128432 H\n0.813674 0.253939 0.272172 H\n0.326674 0.384420 0.274496 H\n0.760761 0.212801 0.425714 H\n0.275144 0.344789 0.423798 H\n0.209205 0.822677 0.497326 H\n0.838559 0.297600 0.119484 H\n0.823569 0.160673 0.005814 H\n0.396643 0.980175 0.047915 H\n0.799780 0.765565 0.191856 H\n0.311468 0.901229 0.196674 H\n0.761645 0.722988 0.347153 H\n0.274708 0.860469 0.347302 H\n0.585799 0.659684 0.656413 H\n0.110279 0.799742 0.644627 H\n0.194783 0.309008 0.573249 H\n0.693648 0.624570 0.972230 C\n0.560373 0.725601 0.045421 C\n0.581120 0.512144 0.121094 C\n0.563765 0.682507 0.195571 C\n0.559366 0.471090 0.272581 C\n0.423984 0.395048 0.576058 C\n0.507226 0.430494 0.424349 C\n0.459429 0.602205 0.499827 C\n0.356908 0.578600 0.650104 C\n0.288060 0.396859 0.727147 C\n0.526121 0.640823 0.347752 C\n0.886882 0.297511 0.961713 O\n0.352850 0.460593 0.794359 O\n0.158174 0.176610 0.722521 O\n0.668644 0.804019 0.904315 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 1.9869193916293093,
"density_atomic": 0.1245379900855703,
"volume": 273.0090631512403,
"volume_molar": 4.83558531486029,
"formula_full": "Cd1 H18 C11 O4",
"formula_reduced": "CdH18C11O4",
"formula_anonymous": "AB4C11D18",
"energy_above_hull": 4.564842169117648,
"spacegroup": 1
}
]
}