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{
"id": "jvasp-29656",
"created_at": "2022-09-04T14:38:34.611758Z",
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"structure_string": "Cd7 I14\n1.0\n4.286167 0.000000 0.000000\n-2.143084 3.711930 -0.000000\n0.000000 -0.000000 48.140151\nCd I\n7 14\ndirect\n-0.000000 0.000000 0.892818 Cd\n-0.000000 0.000000 0.321387 Cd\n0.666668 0.333333 0.464264 Cd\n-0.000000 0.000000 0.607160 Cd\n-0.000000 0.000000 0.178598 Cd\n0.666668 0.333333 0.035711 Cd\n-0.000000 0.000000 0.749997 Cd\n0.666668 0.333333 0.856813 I\n0.333334 0.666667 0.928861 I\n0.333334 0.666667 0.786024 I\n0.000000 -0.000000 -0.000295 I\n0.333334 0.666667 0.643187 I\n-0.000000 0.000000 0.428261 I\n0.666668 0.333333 0.571147 I\n0.333334 0.666667 0.214627 I\n0.333334 0.666667 0.500309 I\n0.333334 0.666667 0.071752 I\n0.666668 0.333333 0.142587 I\n0.666668 0.333333 0.285382 I\n0.333334 0.666667 0.357428 I\n0.666668 0.333333 0.713983 I\n",
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{
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"updated_at": "2022-09-04T14:35:49.196822Z",
"structure_string": "Ba12 Mn10 O32\n1.0\n5.738801 0.000000 0.000000\n-2.869401 6.638510 -0.000000\n0.000000 -0.000000 20.099536\nBa Mn O\n12 10 32\ndirect\n0.121408 0.242815 0.839358 Ba\n0.645685 0.291370 0.981266 Ba\n0.354315 0.708630 0.018734 Ba\n0.854315 0.708630 0.481266 Ba\n0.145685 0.291370 0.518734 Ba\n0.914174 0.828347 0.678509 Ba\n0.878592 0.757185 0.160642 Ba\n0.585826 0.171653 0.178509 Ba\n0.414174 0.828347 0.821491 Ba\n0.621408 0.242815 0.660642 Ba\n0.378592 0.757185 0.339358 Ba\n0.085826 0.171653 0.321491 Ba\n0.877200 0.754401 0.906291 Mn\n0.122800 0.245599 0.093709 Mn\n0.622800 0.245599 0.406291 Mn\n0.377200 0.754401 0.593709 Mn\n0.000000 0.000000 0.000000 Mn\n0.749881 0.499762 0.811126 Mn\n0.750119 0.500238 0.311126 Mn\n0.249881 0.499762 0.688874 Mn\n0.500000 0.000000 0.500000 Mn\n0.250119 0.500238 0.188874 Mn\n0.884975 0.769950 0.314149 O\n0.588092 0.176185 0.316016 O\n0.411908 0.823815 0.683984 O\n0.615025 0.230050 0.814149 O\n0.384975 0.769950 0.185851 O\n0.943005 0.450996 0.385331 O\n0.987689 0.475379 0.250000 O\n0.492009 0.549004 0.614669 O\n0.556995 0.549004 0.885331 O\n0.007991 0.450996 0.114669 O\n0.056995 0.549004 0.614669 O\n0.507991 0.450996 0.385331 O\n0.443005 0.450996 0.114669 O\n0.992009 0.549004 0.885331 O\n0.794324 0.037586 0.069274 O\n0.756738 0.962414 0.930726 O\n0.705676 0.962414 0.569274 O\n0.743262 0.037586 0.430726 O\n0.205676 0.962414 0.930726 O\n0.243262 0.037586 0.069274 O\n0.294324 0.037586 0.430726 O\n0.256738 0.962414 0.569274 O\n0.855096 0.710193 0.002516 O\n0.144904 0.289807 -0.002516 O\n0.644904 0.289807 0.502516 O\n0.355096 0.710193 0.497484 O\n0.911908 0.823815 0.816017 O\n0.088092 0.176185 0.183984 O\n0.012311 0.524621 0.750000 O\n0.487689 0.475379 0.250000 O\n0.512311 0.524621 0.750000 O\n0.115025 0.230050 0.685851 O\n",
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"formula_full": "Ba12 Mn10 O32",
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{
"id": "jvasp-24267",
"created_at": "2022-09-04T14:38:19.472626Z",
"updated_at": "2022-09-04T14:38:19.472650Z",
"structure_string": "Rb4 Ge4 Bi4 S16\n1.0\n0.000000 6.634649 -0.007339\n6.811080 0.000000 0.000000\n0.000000 -5.624196 -16.935074\nRb Ge Bi S\n4 4 4 16\ndirect\n0.275130 0.746760 0.533868 Rb\n0.724869 0.246760 0.966132 Rb\n0.724870 0.253240 0.466132 Rb\n0.275130 0.753240 0.033868 Rb\n0.206377 0.230677 0.658654 Ge\n0.793622 0.730677 0.841346 Ge\n0.793623 0.769323 0.341346 Ge\n0.206377 0.269323 0.158654 Ge\n0.761673 0.215330 0.220681 Bi\n0.761673 0.284670 0.720681 Bi\n0.238327 0.715330 0.279319 Bi\n0.238326 0.784670 0.779319 Bi\n0.582950 0.826382 0.216814 S\n-0.002401 0.501547 0.355798 S\n0.582950 0.673618 0.716814 S\n0.586901 0.757933 0.418176 S\n0.030246 0.012244 0.364189 S\n0.413098 0.242067 0.581824 S\n0.969753 0.987756 0.635811 S\n0.586901 0.742067 0.918176 S\n0.417050 0.326382 0.283186 S\n-0.002401 -0.001547 0.855798 S\n0.002400 0.498454 0.644202 S\n0.002400 0.001547 0.144202 S\n0.417049 0.173618 0.783186 S\n0.969754 0.512244 0.135811 S\n0.413099 0.257933 0.081824 S\n0.030246 0.487756 0.864189 S\n",
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],
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"density_atomic": 0.03657442323324254,
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{
"id": "jvasp-29669",
"created_at": "2022-09-04T14:37:03.839779Z",
"updated_at": "2022-09-04T14:37:03.839799Z",
"structure_string": "Cd7 I14\n1.0\n4.286250 0.000000 -0.000000\n-2.143124 3.712001 -0.000000\n-0.000000 -0.000000 48.104887\nCd I\n7 14\ndirect\n0.666667 0.333333 0.035749 Cd\n0.333334 0.666667 0.607115 Cd\n0.333334 0.666667 0.892834 Cd\n0.333334 0.666667 0.749979 Cd\n0.333334 0.666667 0.178639 Cd\n0.333334 0.666667 0.464293 Cd\n0.333334 0.666667 0.321424 Cd\n0.000000 0.000000 0.713939 I\n0.000000 0.000000 0.571072 I\n0.666667 0.333333 0.786012 I\n0.666667 0.333333 0.500331 I\n0.000000 0.000000 0.999692 I\n0.666667 0.333333 0.643155 I\n0.333334 0.666667 0.071771 I\n0.666667 0.333333 0.928867 I\n0.000000 0.000000 0.856791 I\n0.666667 0.333333 0.357461 I\n0.666667 0.333333 0.214662 I\n0.000000 0.000000 0.142583 I\n0.000000 0.000000 0.428247 I\n0.000000 0.000000 0.285382 I\n",
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"density": 5.561786878206071,
"density_atomic": 0.027437498462742932,
"volume": 765.3758970962919,
"volume_molar": 21.948578031548312,
"formula_full": "Cd7 I14",
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"spacegroup": 156
},
{
"id": "jvasp-54931",
"created_at": "2022-09-04T14:38:13.473056Z",
"updated_at": "2022-09-04T14:38:13.473065Z",
"structure_string": "K8 Co4 Cl16\n1.0\n0.000000 6.655880 -0.037461\n9.554002 0.000000 0.000000\n0.000000 -3.572107 -12.007060\nK Co Cl\n8 4 16\ndirect\n0.780418 0.353649 0.008650 K\n0.219582 0.646351 0.991350 K\n0.401883 0.405054 0.665967 K\n0.598116 0.905054 0.834033 K\n0.219582 0.853649 0.491350 K\n0.401883 0.094946 0.165967 K\n0.598117 0.594946 0.334033 K\n0.780417 0.146351 0.508650 K\n0.879925 0.647351 0.680131 Co\n0.120075 0.352649 0.319868 Co\n0.879925 0.852648 0.180131 Co\n0.120074 0.147351 0.819869 Co\n0.204278 0.539242 0.432917 Cl\n0.222527 0.401965 0.165855 Cl\n0.225777 0.690811 0.722332 Cl\n0.700131 0.659937 0.100671 Cl\n0.299868 0.159937 0.399329 Cl\n0.777472 0.901965 0.334145 Cl\n0.225777 0.809189 0.222332 Cl\n0.204277 0.960758 0.932917 Cl\n0.700131 0.840063 0.600671 Cl\n0.774223 0.190811 0.777668 Cl\n0.774223 0.309189 0.277668 Cl\n0.222527 0.098035 0.665855 Cl\n0.777472 0.598035 0.834145 Cl\n0.795722 0.039242 0.067083 Cl\n0.299868 0.340063 0.899329 Cl\n0.795722 0.460758 0.567083 Cl\n",
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],
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{
"id": "jvasp-62535",
"created_at": "2022-09-04T14:36:10.982438Z",
"updated_at": "2022-09-04T14:36:10.982460Z",
"structure_string": "Tb10 B2 Br15\n1.0\n8.959075 -0.008841 0.000092\n-3.459518 9.088318 0.005814\n-4.379009 -1.895159 9.392372\nTb B Br\n10 2 15\ndirect\n0.275094 0.924338 0.950473 Tb\n0.801544 0.411473 0.279987 Tb\n0.674888 0.743523 0.819693 Tb\n0.325111 0.256477 0.180306 Tb\n0.525020 0.701587 0.096606 Tb\n0.198454 0.588527 0.720012 Tb\n0.584016 0.038123 0.325717 Tb\n0.415983 0.961877 0.674282 Tb\n0.724905 0.075662 0.049526 Tb\n0.474979 0.298413 0.903394 Tb\n0.532573 0.181780 0.123800 B\n0.467425 0.818220 0.876200 B\n0.717897 0.243622 0.819958 Br\n0.356615 0.116464 0.418168 Br\n0.885973 0.295833 0.534421 Br\n0.114026 0.704167 0.465578 Br\n0.282102 0.756378 0.180041 Br\n0.062490 0.348107 0.232564 Br\n0.841855 0.942396 0.301516 Br\n0.594524 0.541865 0.350937 Br\n0.405475 0.458135 0.649062 Br\n0.777181 0.592730 0.059227 Br\n0.222818 0.407270 0.940772 Br\n0.643384 0.883536 0.581831 Br\n0.158144 0.057604 0.698483 Br\n0.937509 0.651893 0.767435 Br\n0.000000 0.000000 0.000000 Br\n",
"nsites": 27,
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"elements": [
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{
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"created_at": "2022-09-04T14:36:36.233469Z",
"updated_at": "2022-09-04T14:36:36.233497Z",
"structure_string": "C32 S8 O16\n1.0\n5.912146 0.000000 0.000000\n0.000000 9.373466 0.000000\n0.000000 0.000000 13.792304\nC S O\n32 8 16\ndirect\n0.773944 0.408304 0.437888 C\n0.092848 0.724250 0.301209 C\n0.184998 0.844434 0.464499 C\n0.550213 0.968713 0.021132 C\n0.184998 0.344434 0.035501 C\n0.029342 0.656530 0.205581 C\n0.226056 0.908304 0.562112 C\n0.449788 0.468713 0.978868 C\n0.815002 0.844434 0.964499 C\n0.709985 0.281083 0.736366 C\n0.251645 0.219764 0.334216 C\n0.092848 0.224250 0.198791 C\n0.815002 0.344434 0.535501 C\n0.251645 0.719764 0.165784 C\n0.773944 0.908304 0.062112 C\n0.907152 0.724250 0.801209 C\n0.382899 0.399915 0.073381 C\n0.617101 0.899915 0.926619 C\n0.617101 0.399915 0.573381 C\n0.748356 0.719764 0.665784 C\n0.748356 0.219764 0.834216 C\n0.970658 0.156530 0.794418 C\n0.970658 0.656530 0.705581 C\n0.290015 0.281083 0.236366 C\n0.029342 0.156530 0.294419 C\n0.382899 0.899915 0.426619 C\n0.550213 0.468713 0.478868 C\n0.290015 0.781083 0.263634 C\n0.226056 0.408304 0.937888 C\n0.907152 0.224250 0.698791 C\n0.449788 0.968713 0.521132 C\n0.709985 0.781083 0.763634 C\n0.025760 0.740805 0.914504 S\n0.974240 0.240804 0.085495 S\n0.504145 0.890429 0.811060 S\n0.495856 0.390429 0.188939 S\n0.974240 0.740805 0.414504 S\n0.504145 0.390429 0.688939 S\n0.025760 0.240804 0.585495 S\n0.495856 0.890429 0.311061 S\n0.650208 0.721101 0.588250 O\n0.605864 0.538438 0.947694 O\n0.873866 0.588397 0.172158 O\n0.605864 0.038438 0.552305 O\n0.873489 0.413650 0.360872 O\n0.650208 0.221101 0.911750 O\n0.394137 0.038438 0.052305 O\n0.873866 0.088397 0.327842 O\n0.126135 0.088397 0.827842 O\n0.349793 0.721101 0.088250 O\n0.126135 0.588397 0.672158 O\n0.126512 0.413650 0.860872 O\n0.126512 0.913650 0.639128 O\n0.349793 0.221101 0.411750 O\n0.873489 0.913650 0.139128 O\n0.394137 0.538438 0.447694 O\n",
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{
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"created_at": "2022-09-04T14:37:50.330133Z",
"updated_at": "2022-09-04T14:37:50.330157Z",
"structure_string": "K6 Sm2 As4 S16\n1.0\n8.563874 -0.028495 -1.909946\n-4.935904 8.382286 -3.109388\n0.024184 -0.059988 10.690142\nK Sm As S\n6 2 4 16\ndirect\n0.254219 0.004219 0.008435 K\n0.486312 0.736311 0.472620 K\n0.500000 0.500000 -0.000000 K\n0.513688 0.263689 0.527379 K\n0.745781 0.995781 0.991564 K\n0.000000 0.500000 0.000000 K\n0.993154 0.243154 0.486308 Sm\n0.006846 0.756846 0.513691 Sm\n0.006210 0.901464 0.241903 As\n0.264305 0.659562 0.758095 As\n0.735695 0.340437 0.241904 As\n0.993790 0.098535 0.758096 As\n0.120100 0.247846 0.986194 S\n0.633906 0.261652 0.013806 S\n0.789354 0.142627 0.648958 S\n0.191697 0.127183 0.655805 S\n0.035894 0.471377 0.344196 S\n0.640395 0.493667 0.351047 S\n0.808303 0.872817 0.344194 S\n0.138475 0.155456 0.284269 S\n0.210645 0.857373 0.351041 S\n0.354206 0.871191 0.715731 S\n0.879899 0.752154 0.013805 S\n0.359604 0.506333 0.648953 S\n0.645794 0.128809 0.284268 S\n0.366094 0.738348 0.986193 S\n0.964106 0.528622 0.655803 S\n0.861525 0.844544 0.715730 S\n",
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{
"id": "jvasp-88682",
"created_at": "2022-09-04T14:36:12.663097Z",
"updated_at": "2022-09-04T14:36:12.663128Z",
"structure_string": "Rb12 Na4 Pb4 O16\n1.0\n6.665532 0.000000 0.000000\n0.000000 10.246613 -4.115775\n0.000000 0.026834 11.172194\nRb Na Pb O\n12 4 4 16\ndirect\n0.620561 0.316966 0.892779 Rb\n0.679934 0.970254 0.330194 Rb\n0.179934 0.029745 0.169805 Rb\n0.879439 0.316966 0.392780 Rb\n0.887135 0.540765 0.185585 Rb\n0.112865 0.459234 0.814414 Rb\n0.820066 0.970254 0.830193 Rb\n0.612865 0.540765 0.685585 Rb\n0.120561 0.683033 0.607219 Rb\n0.379439 0.683033 0.107220 Rb\n0.320066 0.029745 0.669805 Rb\n0.387135 0.459234 0.314414 Rb\n0.619816 0.125378 0.109550 Na\n0.880184 0.125378 0.609549 Na\n0.119816 0.874622 0.390450 Na\n0.380184 0.874622 0.890449 Na\n0.853715 0.758947 0.009163 Pb\n0.146285 0.241052 0.990836 Pb\n0.353715 0.241052 0.490837 Pb\n0.646285 0.758947 0.509162 Pb\n0.991823 0.793857 0.188838 O\n0.617670 0.896823 0.049478 O\n0.075206 0.773823 0.880642 O\n0.508177 0.793857 0.688838 O\n0.424793 0.773823 0.380641 O\n0.882330 0.896822 0.549478 O\n0.382330 0.103177 0.950521 O\n0.735810 0.568535 0.942311 O\n0.924793 0.226176 0.119357 O\n0.575206 0.226176 0.619357 O\n0.008177 0.206142 0.811161 O\n0.117670 0.103177 0.450521 O\n0.235810 0.431465 0.557688 O\n0.264189 0.431465 0.057688 O\n0.764189 0.568535 0.442311 O\n0.491823 0.206142 0.311161 O\n",
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"elements": [
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],
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{
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{
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