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{
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{
"id": "jvasp-22033",
"created_at": "2022-09-04T14:37:32.957517Z",
"updated_at": "2022-09-04T14:37:32.957541Z",
"structure_string": "Ca8 Ga16 S32\n1.0\n11.341124 0.015419 -3.149712\n-6.541787 9.264252 -3.149712\n-0.014293 -0.027637 11.761278\nCa Ga S\n8 16 32\ndirect\n0.875000 0.125000 0.250000 Ca\n0.125000 0.875000 0.750000 Ca\n0.375000 0.625000 0.250000 Ca\n0.625000 0.375000 0.750000 Ca\n0.622711 0.872711 0.745425 Ca\n0.127288 0.377288 0.754575 Ca\n0.377288 0.127288 0.254575 Ca\n0.872711 0.622712 0.245425 Ca\n0.886295 0.863063 0.998830 Ga\n0.531823 0.641004 0.999655 Ga\n0.358995 0.468177 0.500345 Ga\n0.641349 0.032168 0.500345 Ga\n0.468177 0.358995 0.000345 Ga\n0.358650 0.967832 0.499655 Ga\n0.641004 0.531823 0.499655 Ga\n0.032168 0.641349 0.000345 Ga\n0.387466 0.864234 0.001170 Ga\n0.863063 0.886296 0.498830 Ga\n0.135766 0.612534 0.498830 Ga\n0.113704 0.136936 0.001170 Ga\n0.612534 0.135766 0.998830 Ga\n0.136936 0.113704 0.501170 Ga\n0.967832 0.358650 0.999655 Ga\n0.864233 0.387466 0.501170 Ga\n0.087672 0.587345 0.672284 S\n0.084612 0.084939 0.672284 S\n0.412655 0.912328 0.827716 S\n0.915060 0.915387 0.827716 S\n0.815512 0.149330 0.997496 S\n0.084939 0.084612 0.172284 S\n0.151835 0.318016 0.502505 S\n0.850669 0.184488 0.502505 S\n0.681983 0.848165 0.997496 S\n0.184488 0.850670 0.002505 S\n0.848165 0.681983 0.497496 S\n0.149330 0.815512 0.497495 S\n0.318016 0.151835 0.002505 S\n0.159484 0.346509 0.002673 S\n0.343837 0.656811 0.497328 S\n0.653490 0.840516 0.497328 S\n0.343188 0.656162 0.002673 S\n0.587345 0.087672 0.172284 S\n0.840516 0.653490 0.997328 S\n0.346509 0.159484 0.502673 S\n0.656811 0.343837 0.997328 S\n0.585511 0.085177 0.673360 S\n0.411818 0.412150 0.826641 S\n0.914822 0.414489 0.826641 S\n0.587849 0.588182 0.673360 S\n0.414489 0.914822 0.326641 S\n0.588182 0.587849 0.173360 S\n0.085177 0.585511 0.173359 S\n0.412150 0.411818 0.326641 S\n0.912328 0.412655 0.327716 S\n0.656162 0.343189 0.502673 S\n0.915387 0.915060 0.327716 S\n",
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"volume": 1234.9358372158488,
"volume_molar": 13.28028114514694,
"formula_full": "Ca8 Ga16 S32",
"formula_reduced": "Ca(GaS2)2",
"formula_anonymous": "AB2C4",
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{
"id": "jvasp-22032",
"created_at": "2022-09-04T14:37:32.337558Z",
"updated_at": "2022-09-04T14:37:32.337583Z",
"structure_string": "Ca8 Al16 S32\n1.0\n11.300830 0.036544 -3.105786\n-6.531989 9.221887 -3.105786\n-0.027403 -0.053201 11.735959\nCa Al S\n8 16 32\ndirect\n0.875000 0.125000 0.250000 Ca\n0.375000 0.625000 0.250000 Ca\n0.625000 0.375000 0.750000 Ca\n0.622976 0.872976 0.745951 Ca\n0.127025 0.377025 0.754049 Ca\n0.377025 0.127024 0.254049 Ca\n0.872975 0.622975 0.245950 Ca\n0.125000 0.875000 0.750000 Ca\n0.530445 0.638485 0.999800 Al\n0.638685 0.030644 0.500200 Al\n0.361515 0.469555 0.500200 Al\n0.969356 0.361315 0.999800 Al\n0.887611 0.864776 0.998899 Al\n0.361315 0.969356 0.499800 Al\n0.638485 0.530445 0.499800 Al\n0.030645 0.638685 0.000200 Al\n0.865877 0.388711 0.501100 Al\n0.135224 0.112389 0.501101 Al\n0.611289 0.134123 0.998899 Al\n0.112389 0.135224 0.001100 Al\n0.134124 0.611289 0.498899 Al\n0.864776 0.887611 0.498899 Al\n0.469555 0.361515 0.000200 Al\n0.388712 0.865877 0.001100 Al\n0.915455 0.415197 0.828839 S\n0.413385 0.413642 0.828839 S\n0.584803 0.084545 0.671161 S\n0.652515 0.340773 0.997787 S\n0.342988 0.154729 0.502213 S\n0.657012 0.845271 0.497786 S\n0.845271 0.657012 0.997786 S\n0.347485 0.659227 0.002213 S\n0.340774 0.652515 0.497787 S\n0.154729 0.342988 0.002213 S\n0.659227 0.347485 0.502213 S\n0.586358 0.586616 0.671161 S\n0.586616 0.586358 0.171160 S\n0.084545 0.584803 0.171161 S\n0.316353 0.155773 0.001831 S\n0.153941 0.814523 0.498169 S\n0.844227 0.683647 0.498169 S\n0.185478 0.846059 0.001831 S\n0.683647 0.844227 0.998169 S\n0.846059 0.185477 0.501830 S\n0.155773 0.316353 0.501831 S\n0.415197 0.915455 0.328839 S\n0.814522 0.153941 0.998169 S\n0.084145 0.083535 0.169924 S\n0.585779 0.086389 0.169923 S\n0.086389 0.585779 0.669924 S\n0.915855 0.916465 0.830076 S\n0.414221 0.913611 0.830076 S\n0.083535 0.084145 0.669924 S\n0.413642 0.413384 0.328839 S\n0.913611 0.414221 0.330076 S\n0.916465 0.915855 0.330076 S\n",
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"Al",
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],
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"density_atomic": 0.04582141976177602,
"volume": 1222.1358546099634,
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"formula_full": "Ca8 Al16 S32",
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"formula_anonymous": "AB2C4",
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},
{
"id": "jvasp-29851",
"created_at": "2022-09-04T14:37:09.946013Z",
"updated_at": "2022-09-04T14:37:09.946034Z",
"structure_string": "Al8 H24 O24\n1.0\n8.696277 0.119126 0.157301\n0.068797 5.079924 0.028779\n0.164805 0.052175 9.258694\nAl H O\n8 24 24\ndirect\n0.840452 0.033829 0.510447 Al\n0.340393 0.468694 0.483599 Al\n0.153013 0.500124 0.990630 Al\n0.666681 0.017401 0.017813 Al\n0.170786 0.981261 0.486849 Al\n0.669731 0.534374 0.510679 Al\n0.814173 0.494408 0.021047 Al\n0.335982 0.010762 0.983181 Al\n0.381669 0.643943 0.811500 H\n0.309090 0.167246 0.697556 H\n0.787154 0.322717 0.299852 H\n0.698017 0.714731 0.801705 H\n0.415358 0.369886 0.117322 H\n0.597814 0.987415 0.392435 H\n0.184982 0.668396 0.696416 H\n0.778760 0.817121 0.230556 H\n0.802340 0.210049 0.801915 H\n0.208563 0.790629 0.218763 H\n0.612846 0.161087 0.686742 H\n0.059878 0.911577 0.133760 H\n0.103299 0.144199 0.815354 H\n0.234865 0.277770 0.271607 H\n0.981344 0.681338 0.384823 H\n0.519058 0.337978 0.878507 H\n0.004243 0.353409 0.218981 H\n0.564323 0.358152 0.283203 H\n0.456228 0.825683 0.611839 H\n0.514220 0.682087 0.111546 H\n0.962551 0.836250 0.891502 H\n0.890161 0.653308 0.686658 H\n0.395291 0.847663 0.302039 H\n0.034874 0.336424 0.608000 H\n0.175788 0.652060 0.591777 O\n0.199097 0.288240 0.374369 O\n0.684445 0.862308 0.406664 O\n0.164155 0.826557 0.117047 O\n0.672466 0.691899 0.905384 O\n0.829371 0.354706 0.396466 O\n0.332001 0.143287 0.593719 O\n0.303666 0.702872 0.885032 O\n0.806444 0.814223 0.126060 O\n0.699356 0.233285 0.629533 O\n0.659580 0.323413 0.127025 O\n0.016671 0.145726 0.611079 O\n0.307519 0.779240 0.360764 O\n0.809852 0.724673 0.624525 O\n0.985518 0.645146 0.893428 O\n0.481977 0.869587 0.114166 O\n0.525290 0.372790 0.387983 O\n0.998539 0.362680 0.113651 O\n0.507917 0.145993 0.882394 O\n0.996613 0.872060 0.389433 O\n0.481765 0.634538 0.612175 O\n0.309554 0.315362 0.099734 O\n0.185688 0.201661 0.876986 O\n0.825283 0.180906 0.904605 O\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "Al-H-O",
"density": 2.534815290243726,
"density_atomic": 0.13698746993584296,
"volume": 408.7965127484081,
"volume_molar": 4.396125253514372,
"formula_full": "Al8 H24 O24",
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"formula_anonymous": "AB3C3",
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"spacegroup": 1
},
{
"id": "jvasp-89396",
"created_at": "2022-09-04T14:36:09.417841Z",
"updated_at": "2022-09-04T14:36:09.417871Z",
"structure_string": "Na4 Cd4 H12 C12 O24\n1.0\n6.389318 -0.000000 0.000000\n0.000000 7.191735 0.000000\n0.000000 0.000000 14.499252\nNa Cd H C O\n4 4 12 12 24\ndirect\n0.750000 0.500000 0.279898 Na\n0.250000 0.500000 0.220102 Na\n0.750000 0.500000 0.779898 Na\n0.250000 0.500000 0.720102 Na\n0.750000 0.000000 0.427894 Cd\n0.250000 0.000000 0.572105 Cd\n0.750000 0.000000 0.927894 Cd\n0.250000 0.000000 0.072106 Cd\n0.693908 0.328096 0.073436 H\n0.193907 0.328096 0.926564 H\n0.306093 0.671904 0.926564 H\n0.806093 0.671904 0.073436 H\n0.500000 0.055852 0.750000 H\n0.693908 0.671904 0.573436 H\n0.193907 0.671904 0.426564 H\n0.500000 0.944149 0.250000 H\n0.306093 0.328096 0.426564 H\n0.000000 0.055852 0.250000 H\n0.000000 0.944149 0.750000 H\n0.806093 0.328096 0.573436 H\n0.859386 0.706650 0.589205 C\n0.140614 0.706650 0.910795 C\n0.140614 0.293350 0.410795 C\n0.359386 0.706650 0.410795 C\n0.000000 0.901145 0.250000 C\n0.359386 0.293350 0.910795 C\n0.500000 0.098856 0.250000 C\n0.640614 0.293350 0.589205 C\n0.500000 0.901145 0.750000 C\n0.859386 0.293350 0.089205 C\n0.000000 0.098856 0.750000 C\n0.640614 0.706650 0.089205 C\n0.103645 0.817696 0.187779 O\n0.546412 0.380608 0.650628 O\n0.103645 0.182305 0.687778 O\n0.396355 0.182305 0.187779 O\n0.061628 0.839894 0.959020 O\n0.953588 0.380608 0.150628 O\n0.546412 0.619393 0.150628 O\n0.896355 0.817696 0.312221 O\n0.938372 0.160107 0.040980 O\n0.561628 0.160107 0.540980 O\n0.953588 0.619393 0.650628 O\n0.896355 0.182305 0.812221 O\n0.561628 0.839894 0.040980 O\n0.603645 0.817696 0.812221 O\n0.438372 0.839894 0.459020 O\n0.938372 0.839894 0.540980 O\n0.046412 0.619393 0.849371 O\n0.061628 0.160107 0.459020 O\n0.603645 0.182305 0.312221 O\n0.438372 0.160107 0.959020 O\n0.453588 0.380608 0.849371 O\n0.046412 0.380608 0.349371 O\n0.396355 0.817696 0.687778 O\n0.453588 0.619393 0.349371 O\n",
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"volume_molar": 7.164677613662021,
"formula_full": "Na4 Cd4 H12 C12 O24",
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},
{
"id": "jvasp-30157",
"created_at": "2022-09-04T14:36:49.512165Z",
"updated_at": "2022-09-04T14:36:49.512191Z",
"structure_string": "Fe4 H24 S4 O24\n1.0\n6.790771 0.000000 -1.705466\n0.000000 7.735725 0.000000\n0.080695 0.000000 8.928452\nFe H S O\n4 24 4 24\ndirect\n0.837618 0.363130 0.518097 Fe\n0.162381 0.863131 0.981903 Fe\n0.162381 0.636870 0.481903 Fe\n0.837619 0.136870 0.018097 Fe\n0.232840 0.511162 0.984057 H\n0.232840 0.988839 0.484057 H\n0.767159 0.488839 0.015942 H\n0.855038 0.087770 0.374468 H\n0.144961 0.587770 0.125531 H\n0.144961 0.912231 0.625531 H\n0.855038 0.412230 0.874468 H\n0.376668 0.814657 0.252696 H\n0.623331 0.314656 0.247303 H\n0.623331 0.185344 0.747303 H\n0.376668 0.685344 0.752696 H\n0.767159 0.011162 0.515942 H\n0.686138 0.512980 0.244681 H\n0.686138 0.987021 0.744680 H\n0.313861 0.487021 0.755319 H\n0.517856 0.061829 0.131227 H\n0.482144 0.561829 0.368773 H\n0.482143 0.938171 0.868773 H\n0.517856 0.438171 0.631226 H\n0.483957 0.226256 0.016030 H\n0.516043 0.726257 0.483970 H\n0.516043 0.773744 0.983969 H\n0.483956 0.273744 0.516030 H\n0.313861 0.012980 0.255319 H\n0.849189 0.795617 0.195294 S\n0.150811 0.295617 0.304706 S\n0.150810 0.204383 0.804706 S\n0.849189 0.704384 0.695293 S\n0.784518 0.384168 0.955361 O\n0.345575 0.920124 0.185921 O\n0.654425 0.420124 0.314078 O\n0.215481 0.884169 0.544638 O\n0.654424 0.079876 0.814078 O\n0.345575 0.579876 0.685921 O\n0.584717 0.164040 0.098009 O\n0.415282 0.664040 0.401990 O\n0.415282 0.835961 0.901990 O\n0.584717 0.335961 0.598009 O\n0.309846 0.165675 0.386687 O\n0.908383 0.885340 0.053297 O\n0.690153 0.834325 0.613312 O\n0.309846 0.334325 0.886687 O\n0.975805 0.179266 0.235259 O\n0.024195 0.679267 0.264740 O\n0.024194 0.820734 0.764740 O\n0.975805 0.320734 0.735259 O\n0.091617 0.385340 0.446702 O\n0.091617 0.114660 0.946702 O\n0.908382 0.614661 0.553297 O\n0.215482 0.615832 0.044638 O\n0.690153 0.665676 0.113312 O\n0.784518 0.115832 0.455362 O\n",
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],
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"formula_full": "Fe4 H24 S4 O24",
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},
{
"id": "jvasp-97536",
"created_at": "2022-09-04T14:35:47.773718Z",
"updated_at": "2022-09-04T14:35:47.773746Z",
"structure_string": "Ho8 H16 C4 O28\n1.0\n6.178644 0.000000 -0.784030\n0.000000 5.971238 0.000000\n0.049260 0.000000 15.390743\nHo H C O\n8 16 4 28\ndirect\n0.591574 0.251863 0.563807 Ho\n0.408425 0.751863 0.936193 Ho\n0.408425 0.748138 0.436193 Ho\n0.591574 0.248137 0.063807 Ho\n0.578277 0.256337 0.817318 Ho\n0.421722 0.756337 0.682682 Ho\n0.421722 0.743664 0.182682 Ho\n0.578277 0.243664 0.317318 Ho\n0.827235 0.003436 0.197483 H\n0.827235 0.496564 0.697483 H\n0.172764 -0.003436 0.802517 H\n0.833511 0.550855 0.214561 H\n0.166488 0.050855 0.285439 H\n0.166488 0.449145 0.785439 H\n0.833511 0.949145 0.714561 H\n0.816553 0.969363 0.945262 H\n0.183447 0.030638 0.054738 H\n0.183447 0.469362 0.554738 H\n0.172764 0.503436 0.302517 H\n0.224674 0.171066 0.422137 H\n0.775326 0.671066 0.077863 H\n0.775326 0.828934 0.577863 H\n0.224674 0.328934 0.922137 H\n0.816553 0.530638 0.445262 H\n0.899803 0.926723 0.383171 C\n0.100196 0.426723 0.116829 C\n0.100196 0.073277 0.616829 C\n0.899803 0.573277 0.883171 C\n0.327579 0.964707 0.810575 O\n0.672420 0.464707 0.689425 O\n0.967417 0.277000 0.083722 O\n0.032582 0.777000 0.416277 O\n0.032582 0.723000 0.916277 O\n0.967417 0.223000 0.583722 O\n0.697230 0.517001 0.237692 O\n0.302769 0.017001 0.262308 O\n0.302769 0.483000 0.762308 O\n0.697230 -0.017001 0.737692 O\n0.676833 0.454882 0.446863 O\n0.323166 0.954882 0.053137 O\n0.323166 0.545118 0.553137 O\n0.676833 0.045118 0.946863 O\n0.622460 0.632552 0.059951 O\n0.622460 0.867449 0.559951 O\n0.377539 0.367449 0.940049 O\n0.957774 0.121550 0.355683 O\n0.042225 0.621550 0.144317 O\n0.042225 0.878450 0.644317 O\n0.957774 0.378450 0.855683 O\n0.691159 0.891584 0.374447 O\n0.308840 0.391584 0.125553 O\n0.308840 0.108417 0.625553 O\n0.691159 0.608417 0.874447 O\n0.327579 0.535293 0.310575 O\n0.377539 0.132551 0.440049 O\n0.672420 0.035293 0.189425 O\n",
"nsites": 56,
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"elements": [
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],
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"volume": 568.0590570539376,
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},
{
"id": "jvasp-98194",
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