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{
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"results": [
{
"id": "jvasp-119614",
"created_at": "2022-09-04T14:38:36.214018Z",
"updated_at": "2022-09-04T14:38:36.214044Z",
"structure_string": "Gd1 H9 C5 N2 O8\n1.0\n6.475040 0.109364 1.831058\n2.503610 5.972440 1.831058\n0.132487 0.089742 6.587188\nGd H C N O\n1 9 5 2 8\ndirect\n0.052329 0.947671 0.000000 Gd\n0.969312 0.030688 0.500001 H\n0.618407 0.754018 0.101328 H\n0.245982 0.381592 0.898673 H\n0.844369 0.594925 0.396919 H\n0.405075 0.155631 0.603082 H\n0.552933 0.696830 0.524013 H\n0.303170 0.447067 0.475988 H\n0.604268 0.425190 0.820333 H\n0.574810 0.395732 0.179668 H\n0.574364 0.243027 0.300760 C\n0.756973 0.425635 0.699241 C\n0.115384 0.405536 0.048056 C\n0.594464 0.884616 0.951945 C\n0.124380 0.875620 0.500000 C\n0.716962 0.586332 0.526680 N\n0.413668 0.283038 0.473321 N\n0.214719 0.795829 0.666953 O\n0.204171 0.785281 0.333048 O\n0.950737 0.281895 0.729158 O\n0.718104 0.049263 0.270843 O\n0.420703 0.935516 0.874915 O\n0.064484 0.579297 0.125086 O\n0.737440 0.971848 0.868632 O\n0.028151 0.262560 0.131369 O\n",
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"volume_molar": 6.042852232421482,
"formula_full": "Gd1 H9 C5 N2 O8",
"formula_reduced": "GdH9C5(NO4)2",
"formula_anonymous": "AB2C5D8E9",
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"spacegroup": 5
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{
"id": "jvasp-111833",
"created_at": "2022-09-04T14:38:41.542432Z",
"updated_at": "2022-09-04T14:38:41.542448Z",
"structure_string": "Ba2 Tm2 Zn8 O13\n1.0\n6.382963 -0.010882 0.036288\n3.177876 5.535652 0.036288\n0.014446 0.008348 10.192299\nBa Tm Zn O\n2 2 8 13\ndirect\n0.169074 0.169074 0.939137 Ba\n0.838833 0.838833 0.435586 Ba\n0.143562 0.143562 0.299338 Tm\n0.834326 0.834326 0.808577 Tm\n0.340895 0.340895 0.649367 Zn\n0.676611 0.676611 0.127681 Zn\n0.525159 0.525159 0.370387 Zn\n0.497306 0.497306 0.881700 Zn\n0.852043 0.327827 0.626931 Zn\n0.658897 0.158703 0.120010 Zn\n0.158703 0.658897 0.120010 Zn\n0.327828 0.852043 0.626931 Zn\n0.535002 0.001132 0.648700 O\n0.666284 0.666284 0.936029 O\n0.511667 0.511667 0.683133 O\n0.499799 0.499799 0.182873 O\n0.001132 0.535002 0.648700 O\n0.154216 0.621237 0.930137 O\n-0.001257 0.510148 0.220867 O\n0.278868 0.823436 0.435302 O\n0.823436 0.278868 0.435302 O\n0.621236 0.154216 0.930137 O\n0.011419 0.011419 0.155959 O\n0.510148 -0.001258 0.220867 O\n0.024718 0.024718 0.724944 O\n",
"nsites": 25,
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"elements": [
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"Zn",
"O"
],
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"density": 6.190075965698128,
"density_atomic": 0.06935161475526777,
"volume": 360.48187325156783,
"volume_molar": 8.683490328597683,
"formula_full": "Ba2 Tm2 Zn8 O13",
"formula_reduced": "Ba2Tm2Zn8O13",
"formula_anonymous": "A2B2C8D13",
"energy_above_hull": 0.9800159656,
"spacegroup": 8
},
{
"id": "jvasp-119180",
"created_at": "2022-09-04T14:38:51.584816Z",
"updated_at": "2022-09-04T14:38:51.584838Z",
"structure_string": "In5 Ga5 S15\n1.0\n6.665352 0.001668 0.508406\n3.272617 5.742870 0.948584\n-0.074272 -0.065567 15.302621\nIn Ga S\n5 5 15\ndirect\n0.655458 0.668912 0.003536 In\n0.340407 0.322315 0.012530 In\n0.993713 0.016505 0.003824 In\n0.003204 0.416572 0.740469 In\n0.665893 0.082666 0.740056 In\n0.332463 0.925645 0.317080 Ga\n0.014582 0.574523 0.253892 Ga\n-0.024858 0.841414 0.447804 Ga\n0.687740 0.484311 0.447788 Ga\n0.331228 0.749035 0.753945 Ga\n0.671172 0.571627 0.289641 S\n0.324214 0.700790 0.901688 S\n0.666885 0.030853 0.903383 S\n0.003224 0.373379 0.903353 S\n0.030242 0.769736 0.678035 S\n0.333682 0.074381 0.676589 S\n0.331370 0.827859 0.471579 S\n0.329157 0.968240 0.092636 S\n0.666126 0.311390 0.092533 S\n0.993024 0.647448 0.091571 S\n0.356527 0.249927 0.278092 S\n0.671549 0.158854 0.499758 S\n0.993685 0.497085 0.497649 S\n0.638665 0.465062 0.680628 S\n-0.009179 0.915336 0.289838 S\n",
"nsites": 25,
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"elements": [
"In",
"Ga",
"S"
],
"chemical_system": "Ga-In-S",
"density": 3.976254699223959,
"density_atomic": 0.04264783551915896,
"volume": 586.1962206445176,
"volume_molar": 14.12062461480521,
"formula_full": "In5 Ga5 S15",
"formula_reduced": "InGaS3",
"formula_anonymous": "ABC3",
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"spacegroup": 1
},
{
"id": "jvasp-119657",
"created_at": "2022-09-04T14:38:36.651844Z",
"updated_at": "2022-09-04T14:38:36.651870Z",
"structure_string": "K1 Mn8 O16\n1.0\n5.594076 0.000643 -1.164991\n-1.401186 6.925089 0.289671\n0.013291 0.006060 7.073831\nK Mn O\n1 8 16\ndirect\n0.000000 0.000000 0.000000 K\n0.575255 0.818875 0.481713 Mn\n0.075783 0.818267 0.485138 Mn\n0.924216 0.181733 0.514862 Mn\n0.424745 0.181125 0.518287 Mn\n0.166978 0.485426 0.181710 Mn\n0.665571 0.481817 0.181095 Mn\n0.334429 0.518183 0.818905 Mn\n0.833022 0.514574 0.818290 Mn\n0.167150 0.291333 0.374842 O\n0.667392 0.293784 0.378213 O\n0.021710 0.374770 0.708831 O\n0.520182 0.377274 0.707127 O\n0.479818 0.622726 0.292873 O\n0.978290 0.625230 0.291168 O\n0.349411 0.356139 0.046259 O\n0.326456 0.953977 0.356091 O\n0.148446 0.645021 0.953220 O\n0.650589 0.643861 0.953741 O\n0.832850 0.708666 0.625158 O\n0.828243 0.953683 0.355031 O\n0.171757 0.046317 0.644969 O\n0.673544 0.046023 0.643909 O\n0.851554 0.354978 0.046780 O\n0.332608 0.706216 0.621787 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"K",
"Mn",
"O"
],
"chemical_system": "K-Mn-O",
"density": 4.449460965115372,
"density_atomic": 0.09119089774449439,
"volume": 274.1501686938855,
"volume_molar": 6.603883621009295,
"formula_full": "K1 Mn8 O16",
"formula_reduced": "KMn8O16",
"formula_anonymous": "AB8C16",
"energy_above_hull": 3.580302477241379,
"spacegroup": 2
},
{
"id": "jvasp-116717",
"created_at": "2022-09-04T14:38:45.058802Z",
"updated_at": "2022-09-04T14:38:45.058830Z",
"structure_string": "Ba4 Sr1 Fe5 O15\n1.0\n3.925392 -0.000000 0.000000\n0.000000 3.925392 0.000000\n-0.000000 -0.000000 19.627348\nBa Sr Fe O\n4 1 5 15\ndirect\n0.500000 0.500000 0.196152 Ba\n0.500000 0.500000 0.398777 Ba\n0.500000 0.500000 0.601223 Ba\n0.500000 0.500000 0.803848 Ba\n0.500000 0.500000 -0.000000 Sr\n0.000000 0.000000 0.903708 Fe\n0.000000 0.000000 0.096292 Fe\n0.000000 0.000000 0.298161 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.701839 Fe\n0.500000 0.000000 0.297228 O\n0.500000 0.000000 0.093714 O\n0.500000 0.000000 0.906286 O\n-0.000000 0.500000 0.702772 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 0.297228 O\n0.000000 0.000000 0.398466 O\n-0.000000 0.500000 0.906286 O\n0.000000 0.000000 0.805004 O\n0.000000 0.000000 0.601534 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.194996 O\n0.000000 0.000000 0.000000 O\n-0.000000 0.500000 0.093714 O\n0.500000 0.000000 0.702772 O\n",
"nsites": 25,
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"elements": [
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"Sr",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Sr",
"density": 6.347947675622621,
"density_atomic": 0.08266322026695011,
"volume": 302.4319633237824,
"volume_molar": 7.2851514138359,
"formula_full": "Ba4 Sr1 Fe5 O15",
"formula_reduced": "Ba4Sr(FeO3)5",
"formula_anonymous": "AB4C5D15",
"energy_above_hull": 2.5595484076,
"spacegroup": 123
},
{
"id": "jvasp-112114",
"created_at": "2022-09-04T14:38:44.900566Z",
"updated_at": "2022-09-04T14:38:44.900595Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n3.923157 -0.079124 -0.566920\n-1.117224 4.318933 -0.110185\n-0.102407 0.031104 11.937805\nCd H C O\n1 12 8 4\ndirect\n0.195883 0.654999 0.180508 Cd\n0.685705 0.803006 0.583438 H\n0.773121 0.026510 0.900337 H\n0.955094 0.420264 0.953679 H\n0.063915 0.944573 0.774283 H\n0.439330 0.943197 0.713101 H\n0.952514 0.366657 0.647929 H\n0.043221 0.806223 0.512746 H\n0.348644 0.503688 0.848258 H\n0.706150 0.506854 0.777569 H\n0.436754 0.889694 0.407342 H\n0.618742 0.283423 0.460708 H\n0.327944 0.365305 0.586753 H\n0.511604 0.173827 0.024979 C\n0.708088 0.239823 0.924953 C\n0.505686 0.354682 0.820742 C\n0.276327 0.094171 0.734880 C\n0.886171 0.955208 0.540274 C\n0.683768 0.070121 0.436074 C\n0.880216 0.136167 0.336040 C\n0.115520 0.215691 0.626147 C\n0.280611 0.913828 0.023328 O\n0.111199 0.396174 0.337694 O\n0.805436 0.925326 0.254109 O\n0.586342 0.384709 0.106892 O\n",
"nsites": 25,
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"C",
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],
"chemical_system": "C-Cd-H-O",
"density": 2.3511203473869267,
"density_atomic": 0.12437896229120225,
"volume": 200.99862178837566,
"volume_molar": 4.841767971902405,
"formula_full": "Cd1 H12 C8 O4",
"formula_reduced": "CdH12(C2O)4",
"formula_anonymous": "AB4C8D12",
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"spacegroup": 2
},
{
"id": "jvasp-112195",
"created_at": "2022-09-04T14:38:45.478782Z",
"updated_at": "2022-09-04T14:38:45.478794Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n4.141402 0.072298 0.071405\n1.244016 4.368674 0.652907\n-0.214693 -0.066444 11.704138\nCd H C O\n1 12 8 4\ndirect\n0.947062 0.784493 0.192305 Cd\n0.682183 0.280819 0.580867 H\n0.842958 0.700625 0.896711 H\n0.455712 0.728919 0.959616 H\n0.531462 0.844224 0.696644 H\n0.153505 0.868311 0.768189 H\n0.090282 0.427345 0.660979 H\n0.577292 0.651690 0.499755 H\n0.755766 0.283732 0.786120 H\n0.369879 0.313434 0.852832 H\n0.255126 0.137536 0.474475 H\n0.064709 0.528211 0.415265 H\n0.014492 0.794184 0.580078 H\n0.834466 0.320451 0.022955 C\n0.669692 0.566470 0.923688 C\n0.542696 0.446389 0.822039 C\n0.360746 0.708941 0.728248 C\n0.470610 0.470357 0.538779 C\n0.305786 0.354831 0.442501 C\n0.530723 0.312709 0.340123 C\n0.214094 0.600921 0.626740 C\n0.761648 0.067320 0.027235 O\n0.755164 0.057354 0.340181 O\n0.491868 0.548254 0.261233 O\n0.032793 0.360921 0.098848 O\n",
"nsites": 25,
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"elements": [
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"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.2403752148940406,
"density_atomic": 0.11852032359005027,
"volume": 210.9342874094105,
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"formula_full": "Cd1 H12 C8 O4",
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"formula_anonymous": "AB4C8D12",
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"spacegroup": 1
},
{
"id": "jvasp-112153",
"created_at": "2022-09-04T14:38:45.629284Z",
"updated_at": "2022-09-04T14:38:45.629336Z",
"structure_string": "Zr1 H12 C8 O4\n1.0\n4.120665 0.005645 0.006551\n1.398685 4.024497 -0.124557\n0.075067 -0.107080 11.690188\nZr H C O\n1 12 8 4\ndirect\n0.818113 0.539008 0.872724 Zr\n0.899883 0.100509 0.411309 H\n0.179949 0.258565 0.567459 H\n0.417360 0.834359 0.591480 H\n0.168923 0.431647 0.359900 H\n0.490812 0.475068 0.449660 H\n0.814919 0.793531 0.489620 H\n0.690643 0.519156 0.264634 H\n0.695544 0.685044 0.084673 H\n0.462952 0.110895 0.090808 H\n0.990636 0.004070 0.198211 H\n0.154774 0.575071 0.160005 H\n0.529011 0.937679 0.312932 H\n0.430581 0.866261 0.080459 C\n0.230091 0.794251 0.181987 C\n0.451186 0.721543 0.288954 C\n0.288297 0.612307 0.392103 C\n0.310993 0.831033 0.959117 C\n0.161703 0.009846 0.574413 C\n0.943659 0.006309 0.678571 C\n0.020774 0.888010 0.464360 C\n0.312737 0.496085 0.936779 O\n0.717540 0.270974 0.720120 O\n0.991046 0.723466 0.720180 O\n0.974624 0.040715 0.934030 O\n",
"nsites": 25,
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"elements": [
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],
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"density_atomic": 0.1290554552604222,
"volume": 193.71517422144046,
"volume_molar": 4.666320186037752,
"formula_full": "Zr1 H12 C8 O4",
"formula_reduced": "ZrH12(C2O)4",
"formula_anonymous": "AB4C8D12",
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"spacegroup": 1
},
{
"id": "jvasp-112676",
"created_at": "2022-09-04T14:38:42.637649Z",
"updated_at": "2022-09-04T14:38:42.637670Z",
"structure_string": "K4 Ba1 Nb5 O15\n1.0\n8.785292 0.000396 2.349109\n6.904177 5.432651 2.349109\n0.001511 0.000523 7.046322\nK Ba Nb O\n4 1 5 15\ndirect\n0.599807 0.599807 0.598402 K\n0.200691 0.200691 0.200546 K\n0.799309 0.799309 0.799454 K\n0.400192 0.400192 0.401598 K\n0.000000 0.000000 0.000000 Ba\n0.201426 0.201426 0.696618 Nb\n0.798574 0.798574 0.303383 Nb\n0.397948 0.397947 0.900327 Nb\n0.000000 -0.000000 0.500000 Nb\n0.602052 0.602053 0.099673 Nb\n0.702084 0.198345 0.702119 O\n0.099168 0.602583 0.099345 O\n0.500000 0.000000 0.500000 O\n0.700089 0.700090 0.200224 O\n0.099326 0.099325 0.602836 O\n0.500000 0.500000 0.000000 O\n0.602583 0.099168 0.099345 O\n0.299911 0.299910 0.799776 O\n0.801655 0.297916 0.297881 O\n0.198345 0.702084 0.702119 O\n0.297916 0.801655 0.297881 O\n0.000000 0.500000 0.500000 O\n0.397417 0.900832 0.900655 O\n0.900674 0.900675 0.397164 O\n0.900832 0.397416 0.900655 O\n",
"nsites": 25,
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"elements": [
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"O"
],
"chemical_system": "Ba-K-Nb-O",
"density": 4.929554676879178,
"density_atomic": 0.07434680028978347,
"volume": 336.2619494390727,
"volume_molar": 8.100067167016395,
"formula_full": "K4 Ba1 Nb5 O15",
"formula_reduced": "K4BaNb5O15",
"formula_anonymous": "AB4C5D15",
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"spacegroup": 12
},
{
"id": "jvasp-112181",
"created_at": "2022-09-04T14:38:45.122359Z",
"updated_at": "2022-09-04T14:38:45.122378Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n3.815931 0.032665 -0.479452\n-0.586659 4.304817 -0.610692\n0.148730 -0.181590 12.703338\nCd H C O\n1 12 8 4\ndirect\n0.043684 0.135006 0.167166 Cd\n0.410122 0.187868 0.517249 H\n0.116132 0.304016 0.897339 H\n0.562353 0.338219 0.949422 H\n0.265969 0.255971 0.709254 H\n0.720373 0.292415 0.753303 H\n0.352763 0.722897 0.620158 H\n0.870600 0.260431 0.556699 H\n0.246543 0.794730 0.815187 H\n0.695090 0.811515 0.864884 H\n0.434383 0.655095 0.424387 H\n0.889778 0.736108 0.465277 H\n0.807819 0.772693 0.665155 H\n0.286611 0.680901 0.025626 C\n0.352729 0.473931 0.925177 C\n0.452309 0.649236 0.835519 C\n0.503355 0.428174 0.734342 C\n0.633800 0.373900 0.539746 C\n0.669926 0.544622 0.444619 C\n0.750521 0.350011 0.343551 C\n0.575684 0.594379 0.640216 C\n0.061837 0.585354 0.084265 O\n0.616390 0.405520 0.251451 O\n0.968241 0.152517 0.348599 O\n0.441646 0.960469 0.049069 O\n",
"nsites": 25,
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"elements": [
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],
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"volume_molar": 5.028474599478947,
"formula_full": "Cd1 H12 C8 O4",
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"spacegroup": 1
},
{
"id": "jvasp-35163",
"created_at": "2022-09-04T14:37:28.277936Z",
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{
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