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{
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"results": [
{
"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",
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"elements": [
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"O"
],
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"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",
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},
{
"id": "jvasp-20986",
"created_at": "2022-09-04T14:38:34.303344Z",
"updated_at": "2022-09-04T14:38:34.303355Z",
"structure_string": "Pr2 P24 Ru8\n1.0\n8.145011 -0.000000 0.000000\n-0.000000 8.145011 -0.000000\n0.000000 0.000000 8.145011\nPr P Ru\n2 24 8\ndirect\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.643772 0.500000 0.857239 P\n0.500000 0.857239 0.643772 P\n0.000000 0.642761 0.143777 P\n0.000000 0.357238 0.856223 P\n0.000000 0.642761 0.856223 P\n0.357238 0.856223 0.000000 P\n0.856223 0.000000 0.642761 P\n0.856223 0.000000 0.357238 P\n0.642761 0.143777 0.000000 P\n0.642761 0.856223 0.000000 P\n0.357238 0.143777 0.000000 P\n0.143777 0.000000 0.642761 P\n0.000000 0.357238 0.143777 P\n0.500000 0.142761 0.643772 P\n0.500000 0.857239 0.356228 P\n0.143777 0.000000 0.357238 P\n0.857239 0.356228 0.500000 P\n0.356228 0.500000 0.142761 P\n0.500000 0.142761 0.356228 P\n0.142761 0.643772 0.500000 P\n0.643772 0.500000 0.142761 P\n0.142761 0.356228 0.500000 P\n0.857239 0.643772 0.500000 P\n0.356228 0.500000 0.857239 P\n0.749998 0.749998 0.250002 Ru\n0.250002 0.749998 0.250002 Ru\n0.749998 0.250002 0.250002 Ru\n0.250002 0.250002 0.749998 Ru\n0.749998 0.749998 0.749998 Ru\n0.749998 0.250002 0.749998 Ru\n0.250002 0.749998 0.749998 Ru\n0.250002 0.250002 0.250002 Ru\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Pr",
"P",
"Ru"
],
"chemical_system": "P-Pr-Ru",
"density": 5.635249561684105,
"density_atomic": 0.06292219894667306,
"volume": 540.3498378817817,
"volume_molar": 9.570772892256675,
"formula_full": "Pr2 P24 Ru8",
"formula_reduced": "Pr(P3Ru)4",
"formula_anonymous": "AB4C12",
"energy_above_hull": 4.044640461764706,
"spacegroup": 204
},
{
"id": "jvasp-112021",
"created_at": "2022-09-04T14:38:42.829492Z",
"updated_at": "2022-09-04T14:38:42.829517Z",
"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",
"nsites": 34,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.5188184504451392,
"density_atomic": 0.11678132254046161,
"volume": 291.1424469287022,
"volume_molar": 5.1567670488690425,
"formula_full": "H14 C16 N2 O2",
"formula_reduced": "H7C8NO",
"formula_anonymous": "ABC7D8",
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"spacegroup": 1
},
{
"id": "jvasp-20215",
"created_at": "2022-09-04T14:38:34.468069Z",
"updated_at": "2022-09-04T14:38:34.468088Z",
"structure_string": "Sr6 P28\n1.0\n0.000000 6.376395 -0.011153\n12.764134 0.000000 0.000000\n0.000000 -6.347998 -9.745032\nSr P\n6 28\ndirect\n-0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.184837 0.841981 0.880690 Sr\n0.815163 0.341981 0.619309 Sr\n0.815163 0.158018 0.119310 Sr\n0.184837 0.658018 0.380690 Sr\n0.584513 0.947023 0.178760 P\n0.248685 0.774665 0.635171 P\n0.751314 0.274665 0.864828 P\n0.751315 0.225335 0.364828 P\n0.248686 0.725335 0.135172 P\n0.264912 0.000270 0.185178 P\n0.264912 0.499729 0.685178 P\n0.415487 0.447024 0.321239 P\n0.735088 0.500270 0.314822 P\n0.029785 0.645874 0.643472 P\n0.970215 0.145874 0.856527 P\n0.735088 0.999729 0.814822 P\n0.415487 0.052976 0.821239 P\n0.368221 0.288813 0.227503 P\n0.631779 0.788813 0.272496 P\n0.970215 0.354126 0.356527 P\n0.368221 0.211187 0.727503 P\n0.631779 0.711187 0.772496 P\n0.291415 0.919038 0.364567 P\n0.708585 0.419038 0.135433 P\n0.708585 0.080962 0.635433 P\n0.291415 0.580962 0.864566 P\n0.621971 0.820126 0.457792 P\n0.378029 0.320127 0.042208 P\n0.378029 0.179873 0.542208 P\n0.621971 0.679873 0.957791 P\n0.584513 0.552976 0.678760 P\n0.029785 0.854126 0.143472 P\n",
"nsites": 34,
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"elements": [
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],
"chemical_system": "P-Sr",
"density": 2.9130722675895764,
"density_atomic": 0.04281880411326421,
"volume": 794.0436615199077,
"volume_molar": 14.064243233113764,
"formula_full": "Sr6 P28",
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"formula_anonymous": "A3B14",
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"spacegroup": 14
},
{
"id": "jvasp-112137",
"created_at": "2022-09-04T14:38:43.468334Z",
"updated_at": "2022-09-04T14:38:43.468359Z",
"structure_string": "Zn1 H18 C11 O4\n1.0\n4.027538 0.146445 0.456503\n1.492012 4.192500 0.182287\n-0.127115 0.584571 16.412735\nZn H C O\n1 18 11 4\ndirect\n0.692445 0.942495 0.159362 Zn\n0.826155 0.803128 0.497310 H\n0.894050 0.314869 0.418273 H\n0.082329 0.161730 0.898651 H\n0.722266 0.295600 0.733407 H\n0.187701 0.150291 0.737689 H\n0.806985 0.301918 0.576002 H\n0.272660 0.157996 0.579636 H\n0.291304 0.661611 0.501428 H\n0.619724 0.313041 0.890344 H\n0.578667 0.836735 0.955720 H\n0.031314 0.656378 0.970639 H\n0.665264 0.794744 0.806690 H\n0.128950 0.642877 0.813008 H\n0.746417 0.792193 0.653171 H\n0.211717 0.647207 0.657039 H\n-0.085775 0.821635 0.340039 H\n0.381172 0.676444 0.346029 H\n0.359731 0.173510 0.422663 H\n0.700806 0.465068 0.047911 C\n0.791880 0.600408 0.964898 C\n0.849835 0.387125 0.891806 C\n0.899270 0.567667 0.811352 C\n0.949423 0.374478 0.734669 C\n0.119133 0.395077 0.421122 C\n0.033261 0.381720 0.577674 C\n0.066392 0.580159 0.499372 C\n0.152462 0.601187 0.343850 C\n0.217362 0.417988 0.266017 C\n0.984979 0.567800 0.655563 C\n0.817971 0.157142 0.058875 O\n0.022737 0.520693 0.207237 O\n0.483151 0.146135 0.263178 O\n0.511857 0.659578 0.102465 O\n",
"nsites": 34,
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"elements": [
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"H",
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],
"chemical_system": "C-H-O-Zn",
"density": 1.6963753283509073,
"density_atomic": 0.12419674155237982,
"volume": 273.7591950885486,
"volume_molar": 4.848871785786883,
"formula_full": "Zn1 H18 C11 O4",
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},
{
"id": "jvasp-101964",
"created_at": "2022-09-04T14:36:58.793554Z",
"updated_at": "2022-09-04T14:36:58.793584Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n3.823671 -0.080745 0.006662\n-0.766658 4.230354 -0.835623\n-0.123010 -0.149879 16.232542\nCd H C O\n1 18 11 4\ndirect\n0.249253 0.301960 0.151192 Cd\n0.176756 0.927612 0.477423 H\n0.145911 0.329152 0.388105 H\n0.425430 0.783553 0.893245 H\n0.626900 0.657977 0.703146 H\n0.189321 0.662061 0.736234 H\n0.391258 0.508311 0.546105 H\n0.958340 0.523931 0.581000 H\n0.745945 0.950341 0.511917 H\n0.865460 0.771492 0.861886 H\n0.850876 0.292956 0.929772 H\n0.420284 0.311533 0.961512 H\n0.657099 0.213337 0.779413 H\n0.220233 0.217747 0.812013 H\n0.429697 0.084903 0.628342 H\n0.993342 0.090366 0.661408 H\n0.895545 0.755563 0.323865 H\n0.480482 0.786950 0.366528 H\n0.727429 0.378272 0.427229 H\n0.833937 0.667390 0.030679 C\n0.670952 0.461989 0.947937 C\n0.612638 0.622417 0.875174 C\n0.465884 0.372340 0.796471 C\n0.382868 0.505089 0.719946 C\n0.900989 0.202813 0.412000 C\n0.147694 0.362443 0.565442 C\n0.990552 0.092500 0.491868 C\n0.718561 0.924800 0.343191 C\n0.604321 0.015480 0.263749 C\n0.236251 0.242578 0.643814 C\n0.036377 0.935679 0.031475 O\n0.334040 0.844983 0.219332 O\n0.767599 0.272236 0.243193 O\n0.774581 0.548238 0.096623 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.077693173060795,
"density_atomic": 0.13022759397165146,
"volume": 261.08138039777714,
"volume_molar": 4.624320066383879,
"formula_full": "Cd1 H18 C11 O4",
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"formula_anonymous": "AB4C11D18",
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},
{
"id": "jvasp-103984",
"created_at": "2022-09-04T14:36:41.716880Z",
"updated_at": "2022-09-04T14:36:41.716894Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n3.877107 -0.088910 -0.149382\n-1.049207 4.187528 -0.041365\n-0.426182 -0.059397 16.452567\nCd H C O\n1 18 11 4\ndirect\n0.636814 0.218872 0.142900 Cd\n0.562534 0.404951 0.486317 H\n0.575524 0.897323 0.407834 H\n0.628532 0.933132 0.888352 H\n0.897432 0.985896 0.712872 H\n0.446561 0.904985 0.735984 H\n0.714413 0.947433 0.560448 H\n0.263223 0.875458 0.582795 H\n0.109217 0.354514 0.504198 H\n0.083057 0.019633 0.867190 H\n0.150987 0.535259 0.941830 H\n0.689007 0.425607 0.959357 H\n0.956711 0.494469 0.787793 H\n0.504211 0.408174 0.809798 H\n0.760456 0.454823 0.635881 H\n0.309086 0.378029 0.658280 H\n0.306661 0.292611 0.346747 H\n0.906234 0.399980 0.336258 H\n0.126094 0.866606 0.426258 H\n0.005641 0.837161 0.028052 C\n0.919687 0.630389 0.950992 C\n0.844808 0.821113 0.876396 C\n0.740724 0.607862 0.799367 C\n0.659598 0.788603 0.723986 C\n0.318109 0.723879 0.417708 C\n0.472778 0.754052 0.571484 C\n0.361144 0.538394 0.495002 C\n0.198056 0.503614 0.342190 C\n0.314264 0.646533 0.261142 C\n0.548821 0.573593 0.647347 C\n0.267726 0.088497 0.028788 O\n0.211809 0.461165 0.196994 O\n0.520013 0.926973 0.259183 O\n0.809799 0.761184 0.088694 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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],
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"density": 2.044703051956257,
"density_atomic": 0.12815980833709198,
"volume": 265.2937800169894,
"volume_molar": 4.698930841219957,
"formula_full": "Cd1 H18 C11 O4",
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},
{
"id": "jvasp-104167",
"created_at": "2022-09-04T14:36:56.826449Z",
"updated_at": "2022-09-04T14:36:56.826469Z",
"structure_string": "H16 C14 N4\n1.0\n3.926393 -0.101890 0.987534\n-0.181987 5.818197 -1.127355\n0.320911 0.144846 12.361983\nH C N\n16 14 4\ndirect\n0.509260 0.380287 0.097655 H\n0.146339 0.625037 0.724601 H\n0.146341 0.125036 0.224601 H\n0.618175 0.323324 0.315547 H\n0.618173 0.823325 0.815548 H\n0.287825 0.565519 0.944586 H\n-0.002950 0.008681 0.626234 H\n-0.002949 0.508681 0.126235 H\n0.287826 0.065519 0.444586 H\n0.832808 0.433936 0.916689 H\n0.298758 0.803323 0.280700 H\n0.298758 0.303323 0.780700 H\n0.125985 0.519833 0.288676 H\n0.125985 0.019834 0.788675 H\n0.509259 0.880288 0.597655 H\n0.832809 0.933936 0.416690 H\n0.186445 0.824856 0.094159 C\n0.250372 0.557495 0.634996 C\n0.250373 0.057495 0.134995 C\n0.452663 0.702324 0.563053 C\n0.452664 0.202324 0.063053 C\n0.186447 0.324857 0.594159 C\n0.591607 0.623663 0.446804 C\n0.067048 0.190674 0.778901 C\n0.324278 0.246685 0.478164 C\n0.324278 0.746686 0.978164 C\n0.518798 0.392519 0.405179 C\n0.518797 0.892519 0.905179 C\n0.067047 0.690675 0.278902 C\n0.591608 0.123664 0.946803 C\n0.996726 0.673922 0.167022 N\n0.790337 0.273206 0.876065 N\n0.790339 0.773206 0.376065 N\n0.996725 0.173923 0.667023 N\n",
"nsites": 34,
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"elements": [
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],
"chemical_system": "C-H-N",
"density": 1.4201363887846439,
"density_atomic": 0.12100394400055672,
"volume": 280.9825768971925,
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"formula_full": "H16 C14 N4",
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},
{
"id": "jvasp-103932",
"created_at": "2022-09-04T14:36:42.174480Z",
"updated_at": "2022-09-04T14:36:42.174501Z",
"structure_string": "Zn1 H18 C11 O4\n1.0\n4.117495 0.000010 0.270033\n1.990623 4.062914 0.195969\n0.169367 -0.353923 16.404992\nZn H C O\n1 18 11 4\ndirect\n0.083245 0.016706 0.154078 Zn\n0.770312 0.295581 0.499355 H\n0.364230 0.787341 0.419780 H\n0.925948 0.594341 0.893182 H\n0.239418 0.784658 0.732012 H\n0.937907 0.605267 0.732766 H\n0.282265 0.790114 0.574933 H\n0.982638 0.609679 0.573031 H\n0.463338 0.125056 0.494650 H\n0.240616 0.759625 0.890376 H\n0.693940 0.229507 0.953805 H\n0.368119 0.080802 0.961522 H\n0.685172 0.283763 0.803820 H\n0.376572 0.112451 0.806484 H\n0.713131 0.299715 0.651656 H\n0.410153 0.122866 0.651271 H\n0.865040 0.259789 0.350296 H\n0.531373 0.135555 0.333189 H\n0.059945 0.615589 0.412517 H\n0.281793 0.457917 0.045546 C\n0.398544 0.310046 0.960403 C\n0.218326 0.526618 0.888428 C\n0.392979 0.349183 0.807212 C\n0.228129 0.545766 0.731203 C\n0.348057 0.551235 0.417451 C\n0.271955 0.550763 0.574074 C\n0.479936 0.361483 0.496395 C\n0.574742 0.355785 0.342175 C\n0.499392 0.544694 0.262781 C\n0.422528 0.361402 0.651966 C\n0.132079 0.772012 0.052742 O\n0.724589 0.455762 0.200874 O\n0.198306 0.804700 0.261056 O\n0.357673 0.260363 0.105555 O\n",
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