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{
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{
"id": "jvasp-54727",
"created_at": "2022-09-04T14:37:06.154315Z",
"updated_at": "2022-09-04T14:37:06.154345Z",
"structure_string": "Mo2 H8 O10\n1.0\n-4.000005 -0.192870 -0.075362\n-0.325958 -6.743711 -0.742124\n0.190750 1.089654 7.868225\nMo H O\n2 8 10\ndirect\n0.997720 0.006394 0.238727 Mo\n0.946358 0.013554 0.737531 Mo\n0.175729 0.365318 0.847041 H\n0.741380 0.361930 0.352157 H\n0.137494 0.627223 0.102437 H\n0.890057 0.643178 0.588697 H\n0.716763 0.415531 0.638956 H\n0.545656 0.381653 0.093833 H\n0.613282 0.577553 0.037563 H\n0.411832 0.575300 0.584910 H\n0.002947 0.298198 0.762825 O\n0.001938 0.012388 0.954920 O\n0.958852 0.029303 0.459677 O\n0.441212 0.476771 0.024063 O\n0.628384 0.488726 0.549081 O\n0.429144 0.994720 0.221521 O\n0.514095 0.010060 0.710157 O\n0.929658 0.728405 0.134962 O\n0.836019 0.282562 0.237063 O\n0.082991 0.734705 0.632012 O\n",
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{
"id": "jvasp-51344",
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"updated_at": "2022-09-04T14:37:06.283850Z",
"structure_string": "Na1 H1 F2\n1.0\n3.089878 -0.097234 -0.024849\n0.151704 3.227211 -0.359804\n0.562427 -0.159407 4.449492\nNa H F\n1 1 2\ndirect\n0.011662 0.782222 0.301867 Na\n0.499390 0.080123 0.883699 H\n0.437616 0.882721 0.682746 F\n0.550531 0.265666 0.139438 F\n",
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{
"id": "jvasp-53587",
"created_at": "2022-09-04T14:37:06.308202Z",
"updated_at": "2022-09-04T14:37:06.308234Z",
"structure_string": "Al11 N1 O15\n1.0\n5.627659 -0.000613 0.006107\n0.023455 5.694890 0.000406\n0.164594 0.021030 7.939046\nAl N O\n11 1 15\ndirect\n0.015094 0.996395 0.993124 Al\n0.982767 0.257041 0.637612 Al\n0.255653 0.006697 0.374544 Al\n0.516961 0.745222 0.111467 Al\n0.250382 0.498924 0.875637 Al\n0.983703 0.744371 0.637803 Al\n0.743121 0.006796 0.375394 Al\n0.483755 0.001865 0.756291 Al\n0.502593 0.492574 0.493755 Al\n0.998415 0.502489 0.254443 Al\n0.518530 0.258957 0.121631 Al\n0.498417 0.230184 0.364058 N\n0.018617 0.743653 0.865373 O\n0.745655 0.995101 0.127138 O\n0.224973 0.997469 0.615405 O\n0.499519 0.764858 0.367054 O\n0.480445 0.745548 0.882244 O\n0.770720 0.502735 0.609125 O\n0.758629 0.999478 0.622579 O\n0.265314 0.503469 0.119337 O\n0.480918 0.252705 0.888121 O\n0.020172 0.252097 0.865851 O\n-0.000152 0.231425 0.382802 O\n0.266942 0.990848 0.134240 O\n0.000590 0.772915 0.383621 O\n0.736977 0.505746 0.136367 O\n0.231292 0.500444 0.630005 O\n",
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"elements": [
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"density_atomic": 0.10611871560226413,
"volume": 254.4320278168155,
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"spacegroup": 1
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{
"id": "jvasp-103921",
"created_at": "2022-09-04T14:37:06.423095Z",
"updated_at": "2022-09-04T14:37:06.423120Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n3.979446 0.215298 0.400351\n1.309914 4.259149 0.462015\n-0.529882 0.367828 11.196068\nZn H C O\n1 10 7 4\ndirect\n0.350160 0.863316 0.191464 Zn\n0.116696 0.645939 0.579339 H\n0.085738 0.594874 0.810848 H\n0.617157 0.707712 0.810318 H\n0.666403 0.251498 0.693353 H\n0.135146 0.125764 0.695396 H\n0.137506 0.064554 0.927435 H\n0.676649 0.154313 0.916442 H\n0.136883 0.175475 0.467714 H\n0.661811 0.333939 0.461141 H\n0.646490 0.780318 0.577944 H\n0.923405 0.612315 0.354173 C\n0.901932 0.396486 0.466424 C\n0.887707 0.563210 0.579753 C\n0.890498 0.340461 0.694517 C\n0.866715 0.499940 0.809417 C\n-0.118156 0.264407 0.921601 C\n0.806936 0.411063 0.039177 C\n0.961017 0.258943 0.135522 O\n0.217522 0.536601 0.296266 O\n0.655171 0.865817 0.324400 O\n0.566659 0.691014 0.039000 O\n",
"nsites": 22,
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"elements": [
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"formula_anonymous": "AB4C7D10",
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},
{
"id": "jvasp-101942",
"created_at": "2022-09-04T14:37:06.595619Z",
"updated_at": "2022-09-04T14:37:06.595646Z",
"structure_string": "Hf1 H8 C6 O4\n1.0\n3.801668 -0.119869 0.323700\n-1.201147 4.296323 -1.380396\n-0.081050 0.067975 9.676806\nHf H C O\n1 8 6 4\ndirect\n0.021146 0.872656 0.691388 Hf\n0.769566 0.893519 0.085106 H\n0.294797 0.803221 0.117010 H\n0.789827 0.418569 0.148256 H\n0.305764 0.273229 0.144818 H\n0.048486 0.007797 0.328951 H\n0.660917 0.142794 0.352550 H\n0.241180 0.652153 0.364781 H\n0.586658 0.509461 0.398264 H\n0.517357 0.695375 0.078452 C\n0.537993 0.490824 0.173967 C\n0.525051 0.651125 0.335809 C\n0.870364 0.113996 0.546262 C\n0.782247 0.985978 0.384896 C\n0.428835 0.530402 0.920779 C\n0.196915 0.254829 0.886097 O\n0.963602 0.438679 0.585985 O\n0.573020 -0.009676 0.636911 O\n0.568307 0.681232 0.829254 O\n",
"nsites": 19,
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"elements": [
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"chemical_system": "C-H-Hf-O",
"density": 3.410256130891818,
"density_atomic": 0.12095017888320767,
"volume": 157.0894741573458,
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"formula_full": "Hf1 H8 C6 O4",
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{
"id": "jvasp-44593",
"created_at": "2022-09-04T14:37:06.999583Z",
"updated_at": "2022-09-04T14:37:06.999616Z",
"structure_string": "Li4 Mn3 Sn5 O16\n1.0\n-6.162951 0.045583 -0.018216\n3.040057 5.327994 -0.051160\n-0.030420 -0.223729 -9.866661\nLi Mn Sn O\n4 3 5 16\ndirect\n0.328816 0.668994 0.105439 Li\n0.012271 0.031799 0.015262 Li\n0.014924 0.013752 0.503391 Li\n0.670799 0.335434 0.594257 Li\n0.169964 0.336937 0.784579 Mn\n0.338638 0.170719 0.287406 Mn\n0.823134 0.160066 0.286661 Mn\n0.651189 0.320764 0.014616 Sn\n0.834747 0.658982 0.285136 Sn\n0.660328 0.829506 0.786863 Sn\n0.336335 0.655934 0.505031 Sn\n0.164965 0.826371 0.785165 Sn\n0.317067 0.161012 0.902170 O\n0.655231 0.319871 0.389271 O\n0.958740 0.462631 0.158178 O\n0.532905 0.509454 0.150667 O\n0.183681 0.320812 0.402087 O\n0.839179 0.676182 0.905446 O\n0.500222 0.527153 0.653282 O\n0.482164 0.969045 0.657159 O\n0.683046 0.846639 0.403032 O\n0.011353 0.011341 0.197930 O\n-0.001648 0.000086 0.686991 O\n0.331422 0.666067 0.898719 O\n0.484311 0.033935 0.160324 O\n0.153187 0.819356 0.408686 O\n0.038290 0.514017 0.656475 O\n0.824430 0.153118 0.907944 O\n",
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"formula_full": "Li4 Mn3 Sn5 O16",
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{
"id": "jvasp-103795",
"created_at": "2022-09-04T14:37:07.218343Z",
"updated_at": "2022-09-04T14:37:07.218371Z",
"structure_string": "H4 C7 S1 O2\n1.0\n3.844798 0.039566 -0.062460\n0.921259 5.084271 0.099564\n0.028018 -0.055922 7.578547\nH C S O\n4 7 1 2\ndirect\n0.776432 0.859267 0.966221 H\n0.795914 0.627901 0.267891 H\n0.842502 0.639886 0.617546 H\n0.367992 0.786814 0.905594 H\n0.674837 0.793209 0.348148 C\n0.697474 0.798346 0.534629 C\n0.516160 0.033572 0.601863 C\n0.463853 0.020284 0.277841 C\n0.499217 0.952719 0.939291 C\n0.474413 0.141382 0.780436 C\n0.325632 0.093426 0.099615 C\n0.310859 0.244034 0.438072 S\n0.403143 0.383136 0.795399 O\n0.058500 0.268544 0.081923 O\n",
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"elements": [
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{
"id": "jvasp-31945",
"created_at": "2022-09-04T14:37:07.125231Z",
"updated_at": "2022-09-04T14:37:07.125257Z",
"structure_string": "H16 Pd2 N4 Cl12\n1.0\n6.852939 0.000000 -0.011520\n0.000000 6.846831 0.000000\n-0.006057 0.000000 10.010517\nH Pd N Cl\n16 2 4 12\ndirect\n0.849205 0.522786 0.245341 H\n0.000000 0.000000 0.000000 H\n0.434272 0.056565 0.334174 H\n0.934273 0.443435 0.834174 H\n0.565727 0.943435 0.665826 H\n0.065728 0.556565 0.165826 H\n0.476654 0.849981 0.244379 H\n0.976654 0.650019 0.744379 H\n0.523345 0.150019 0.755621 H\n0.500000 0.500000 0.500000 H\n0.444067 0.067059 0.165112 H\n0.944066 0.432941 0.665112 H\n0.555933 0.932941 0.834889 H\n0.055933 0.567059 0.334889 H\n0.650795 0.022786 0.254659 H\n0.150794 0.477214 0.754659 H\n0.023346 0.349981 0.255621 Pd\n0.349205 0.977214 0.745341 Pd\n0.001278 0.500670 0.749604 N\n0.501279 -0.000670 0.249604 N\n-0.001279 0.499330 0.250397 N\n0.498721 0.000670 0.750397 N\n0.493219 0.495052 0.734723 Cl\n0.237007 0.719844 0.497531 Cl\n0.737007 0.780156 0.997531 Cl\n0.762993 0.280156 0.502469 Cl\n0.262993 0.219844 0.002469 Cl\n0.280407 0.236796 0.495138 Cl\n0.780407 0.263204 0.995138 Cl\n0.719592 0.763204 0.504863 Cl\n0.219592 0.736796 0.004862 Cl\n0.506781 0.504947 0.265278 Cl\n0.006780 0.995052 0.765278 Cl\n0.993219 0.004947 0.234723 Cl\n",
"nsites": 34,
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{
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"created_at": "2022-09-04T14:37:07.221869Z",
"updated_at": "2022-09-04T14:37:07.221897Z",
"structure_string": "H18 C26 N2 O2\n1.0\n3.673133 0.121455 0.000428\n0.871240 8.244315 0.966402\n-0.887696 0.169603 14.632426\nH C N O\n18 26 2 2\ndirect\n0.058972 0.005474 0.930091 H\n0.256489 0.420057 0.359250 H\n0.756489 0.420057 0.859250 H\n0.802770 0.453047 0.222607 H\n0.771983 0.720450 0.495870 H\n0.271985 0.720450 -0.004131 H\n0.010417 0.198168 0.444288 H\n0.510417 0.198169 0.944288 H\n0.049330 0.918873 0.177638 H\n0.302771 0.453046 0.722607 H\n0.026833 0.039400 0.598314 H\n0.526833 0.039400 0.098314 H\n0.258949 0.633434 0.241932 H\n0.758948 0.633434 0.741932 H\n0.307671 0.608910 0.568546 H\n0.807672 0.608911 0.068546 H\n0.558971 0.005474 0.430091 H\n0.549330 0.918873 0.677638 H\n0.170211 0.235156 0.672112 C\n0.217269 0.923522 0.889764 C\n0.717269 0.923523 0.389764 C\n0.737410 0.485690 0.074764 C\n0.237410 0.485689 0.574765 C\n0.239294 0.397736 0.661138 C\n0.838385 0.764037 0.426804 C\n0.739294 0.397737 0.161138 C\n0.653683 0.157566 0.267812 C\n0.153683 0.157565 0.767812 C\n0.670210 0.235156 0.172112 C\n0.338386 0.764037 0.926804 C\n0.035616 0.655297 0.374032 C\n0.101104 0.715023 0.282723 C\n0.155454 0.413664 0.495459 C\n0.655453 0.413664 0.995460 C\n0.783845 0.984650 0.299105 C\n0.283846 0.984650 0.799105 C\n0.095732 0.163011 0.592555 C\n0.595732 0.163012 0.092555 C\n0.601103 0.715023 0.782723 C\n0.085347 0.251246 0.505669 C\n0.585347 0.251247 0.005669 C\n0.980916 0.875774 0.246722 C\n0.480916 0.875774 0.746722 C\n0.535615 0.655297 0.874032 C\n0.655784 0.494288 0.905983 N\n0.155784 0.494288 0.405982 N\n0.528481 0.247373 0.325055 O\n0.028481 0.247373 0.825055 O\n",
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"formula_full": "H18 C26 N2 O2",
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"spacegroup": 1
},
{
"id": "jvasp-10939",
"created_at": "2022-09-04T14:37:07.261614Z",
"updated_at": "2022-09-04T14:37:07.261642Z",
"structure_string": "Ca3 Mn2 Ga2 O10\n1.0\n5.342267 -0.027068 0.010486\n-0.075295 5.621336 0.007361\n-2.513770 -2.605527 6.944345\nCa Mn Ga O\n3 2 2 10\ndirect\n0.399431 0.875620 0.811208 Ca\n0.102038 0.566393 0.218457 Ca\n0.886335 0.428981 0.770354 Ca\n0.989277 -0.001589 0.012811 Mn\n0.493365 0.486180 0.009990 Mn\n0.296205 0.169408 0.494465 Ga\n0.780585 0.838693 0.489823 Ga\n0.198877 0.229948 0.957531 O\n0.228141 0.762853 0.024689 O\n0.083337 0.195537 0.267397 O\n0.810292 0.805188 0.725938 O\n0.142619 0.869590 0.504948 O\n0.320997 0.433710 0.720822 O\n0.713234 0.244940 0.957772 O\n0.637822 0.133237 0.491998 O\n0.583841 0.562901 0.272141 O\n0.748763 0.742636 0.031539 O\n",
"nsites": 17,
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"elements": [
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],
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"density_atomic": 0.08142447696071727,
"volume": 208.78242801856186,
"volume_molar": 7.395983351425573,
"formula_full": "Ca3 Mn2 Ga2 O10",
"formula_reduced": "Ca3Mn2(GaO5)2",
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{
"id": "jvasp-103865",
"created_at": "2022-09-04T14:37:07.318831Z",
"updated_at": "2022-09-04T14:37:07.318858Z",
"structure_string": "Sn1 H8 C5 O4\n1.0\n4.855748 0.110145 -0.000227\n-0.939858 5.580504 -1.812035\n0.020906 -0.132954 6.576329\nSn H C O\n1 8 5 4\ndirect\n0.121733 0.124630 0.897549 Sn\n0.242285 0.048470 0.268170 H\n0.083525 0.773208 0.072166 H\n0.465431 0.500978 0.858581 H\n0.443624 0.885381 0.052623 H\n0.170718 0.425544 0.670419 H\n0.445905 0.571941 0.438649 H\n0.623952 0.725037 0.275602 H\n0.455997 0.249914 0.616730 H\n0.330347 0.355519 0.739948 C\n0.238314 0.933765 0.100588 C\n0.787337 0.398458 0.271282 C\n0.832035 0.789103 0.572047 C\n0.651312 0.621318 0.383642 C\n0.724044 0.942006 0.729036 O\n0.880258 0.391127 0.081091 O\n0.802951 0.243343 0.356963 O\n0.092782 0.790208 0.577524 O\n",
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"volume_molar": 5.945492018054336,
"formula_full": "Sn1 H8 C5 O4",
"formula_reduced": "SnH8C5O4",
"formula_anonymous": "AB4C5D8",
"energy_above_hull": 4.217176983333333,
"spacegroup": 1
},
{
"id": "jvasp-101944",
"created_at": "2022-09-04T14:37:07.663573Z",
"updated_at": "2022-09-04T14:37:07.663589Z",
"structure_string": "Hf1 H8 C6 O4\n1.0\n3.800346 0.081217 -0.415425\n1.498155 4.377823 0.698109\n-1.090894 -0.080652 9.726341\nHf H C O\n1 8 6 4\ndirect\n0.297451 0.827442 0.312512 Hf\n0.827036 0.373093 0.923253 H\n0.486271 0.198419 0.903715 H\n0.284416 0.900736 0.860912 H\n0.951187 0.717088 0.834786 H\n0.519684 0.220729 0.671856 H\n0.011868 0.350346 0.627149 H\n0.001955 0.900185 0.602665 H\n0.504028 0.756913 0.655804 H\n0.531550 0.409638 0.929697 C\n0.240008 0.695886 0.825866 C\n0.251505 0.705585 0.669954 C\n0.253492 0.439429 0.455688 C\n0.257479 0.414757 0.612395 C\n0.537985 0.403733 0.084725 C\n0.326409 0.640953 0.120404 O\n0.316739 0.153822 0.417098 O\n0.890912 0.657422 0.363718 O\n0.746430 0.156942 0.173398 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Hf",
"H",
"C",
"O"
],
"chemical_system": "C-H-Hf-O",
"density": 3.3723673127355385,
"density_atomic": 0.11960639144971746,
"volume": 158.8543870415788,
"volume_molar": 5.034965679515303,
"formula_full": "Hf1 H8 C6 O4",
"formula_reduced": "HfH8(C3O2)2",
"formula_anonymous": "AB4C6D8",
"energy_above_hull": 4.733869842105264,
"spacegroup": 1
}
]
}