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{
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{
"id": "mp-558944",
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"structure_string": "Tl2 Cu3 Se6 O18\n1.0\n4.801269 -0.052579 0.700190\n1.361795 8.972212 3.776206\n-0.077214 -0.070311 10.211079\nTl Cu Se O\n2 3 6 18\ndirect\n0.446857 0.315808 0.677905 Tl\n0.553143 0.684192 0.322095 Tl\n0.206035 0.529935 0.086523 Cu\n0.793965 0.470065 0.913477 Cu\n0.000000 0.000000 0.000000 Cu\n0.624733 0.784313 0.962095 Se\n0.912776 0.924439 0.349709 Se\n0.087224 0.075561 0.650291 Se\n0.311096 0.642940 0.678922 Se\n0.688904 0.357060 0.321078 Se\n0.375267 0.215687 0.037905 Se\n0.900580 0.641176 0.957629 O\n0.574247 0.577572 0.576796 O\n0.261901 0.145810 0.923388 O\n0.978162 0.036106 0.174491 O\n0.099420 0.358824 0.042371 O\n0.425753 0.422428 0.423204 O\n0.870384 0.509589 0.269081 O\n0.374797 0.696245 0.094661 O\n0.738099 0.854190 0.076612 O\n0.483702 0.619192 0.824920 O\n0.432292 0.106278 0.637387 O\n0.516298 0.380808 0.175080 O\n0.928568 0.253199 0.635452 O\n0.567708 0.893722 0.362613 O\n0.071432 0.746801 0.364548 O\n0.021838 0.963894 0.825509 O\n0.129616 0.490411 0.730919 O\n0.625203 0.303755 0.905339 O\n",
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"formula_full": "Tl2 Cu3 Se6 O18",
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{
"id": "mp-27540",
"created_at": "2022-09-04T14:42:06.291531Z",
"structure_string": "Al8 H24 O24\n1.0\n5.112729 0.000000 0.000000\n0.000000 8.750638 0.000000\n0.000000 8.406868 9.688554\nAl H O\n8 24 24\ndirect\n0.475253 0.337182 0.497760 Al\n0.975253 0.662818 0.002240 Al\n0.524747 0.662818 0.502240 Al\n0.024747 0.337182 0.997760 Al\n0.966875 0.169459 0.498166 Al\n0.466875 0.830541 0.001834 Al\n0.033125 0.830541 0.501834 Al\n0.533125 0.169459 0.998166 Al\n0.339646 0.017937 0.294000 H\n0.839646 0.982063 0.206000 H\n0.660354 0.982063 0.706000 H\n0.160354 0.017937 0.794000 H\n0.775939 0.503229 0.291572 H\n0.275939 0.496771 0.208428 H\n0.224061 0.496771 0.708428 H\n0.724061 0.503229 0.791572 H\n0.318710 0.935234 0.611643 H\n0.818710 0.064766 0.888357 H\n0.386598 0.708466 0.293355 H\n0.886598 0.291534 0.206645 H\n0.613402 0.291534 0.706645 H\n0.113402 0.708466 0.793355 H\n0.944544 0.679529 0.397863 H\n0.444544 0.320471 0.102137 H\n0.055456 0.320471 0.602137 H\n0.555456 0.679529 0.897863 H\n0.358946 0.205872 0.375571 H\n0.858946 0.794128 0.124429 H\n0.641054 0.794128 0.624429 H\n0.141054 0.205872 0.875571 H\n0.681290 0.064766 0.388357 H\n0.181290 0.935234 0.111643 H\n0.719521 0.407899 0.893664 O\n0.219521 0.592101 0.606336 O\n0.280479 0.592101 0.106336 O\n0.780479 0.407899 0.393664 O\n0.144948 0.930833 0.895739 O\n0.644948 0.069167 0.604261 O\n0.855052 0.069167 0.104261 O\n0.355052 0.930833 0.395739 O\n0.133674 0.909032 0.607451 O\n0.633674 0.090968 0.892549 O\n0.367025 0.609135 0.394750 O\n0.867025 0.390865 0.105250 O\n0.632975 0.390865 0.605250 O\n0.132975 0.609135 0.894750 O\n0.846884 0.778020 0.395779 O\n0.346884 0.221980 0.104221 O\n0.153116 0.221980 0.604221 O\n0.653116 0.778020 0.895779 O\n0.279628 0.295334 0.387187 O\n0.779628 0.704666 0.112813 O\n0.720372 0.704666 0.612813 O\n0.220372 0.295334 0.887187 O\n0.866326 0.090968 0.392549 O\n0.366326 0.909032 0.107451 O\n",
"nsites": 56,
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"elements": [
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"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.3905731900772733,
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"volume": 433.46242458256796,
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"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -344.62192052,
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"spacegroup": 14
},
{
"id": "mp-1198971",
"created_at": "2022-09-04T14:42:08.685638Z",
"structure_string": "K5 Rb10 Ga5 F30\n1.0\n-7.007909 7.007909 4.506732\n7.007909 -7.007909 4.506732\n7.007909 7.007909 -4.506732\nK Rb Ga F\n5 10 5 30\ndirect\n0.500000 0.500000 0.000000 K\n0.732537 0.088847 0.821384 K\n0.911153 0.732537 0.643690 K\n0.267463 0.911153 0.178616 K\n0.088847 0.267463 0.356310 K\n0.250000 0.750000 0.500000 Rb\n0.750000 0.250000 0.500000 Rb\n0.378825 0.060737 0.893865 Rb\n0.484960 0.378825 0.318088 Rb\n0.166872 0.484960 0.106135 Rb\n0.060737 0.166872 0.681912 Rb\n0.621175 0.939263 0.106135 Rb\n0.515040 0.621175 0.681912 Rb\n0.833128 0.515040 0.893865 Rb\n0.939263 0.833128 0.318088 Rb\n0.000000 0.000000 0.000000 Ga\n0.196372 0.595420 0.791792 Ga\n0.404580 0.196372 0.600953 Ga\n0.803628 0.404580 0.208208 Ga\n0.595420 0.803628 0.399047 Ga\n0.064189 0.877229 0.941419 F\n0.122771 0.064189 0.186960 F\n0.935811 0.122771 0.058581 F\n0.877229 0.935811 0.813040 F\n0.213403 0.213403 0.000000 F\n0.786597 0.786597 0.000000 F\n0.326854 0.551530 0.878384 F\n0.448470 0.326854 0.775323 F\n0.673146 0.448470 0.121616 F\n0.551530 0.673146 0.224677 F\n0.154117 0.463601 0.617718 F\n0.536399 0.154117 0.690516 F\n0.845883 0.536399 0.382282 F\n0.463601 0.845883 0.309484 F\n0.067391 0.638112 0.705504 F\n0.361888 0.067391 0.429279 F\n0.932609 0.361888 0.294496 F\n0.638112 0.932609 0.570721 F\n0.242474 0.726603 0.969077 F\n0.273397 0.242474 0.515871 F\n0.757526 0.273397 0.030923 F\n0.726603 0.757526 0.484129 F\n0.416027 0.812636 0.795786 F\n0.620241 0.416027 0.603390 F\n0.016851 0.620241 0.204214 F\n0.812636 0.016851 0.396610 F\n0.583973 0.187364 0.204214 F\n0.379759 0.583973 0.396610 F\n0.983149 0.379759 0.795786 F\n0.187364 0.983149 0.603390 F\n",
"nsites": 50,
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"elements": [
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"Ga",
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],
"chemical_system": "F-Ga-K-Rb",
"density": 3.6926494404611154,
"density_atomic": 0.056476967921098506,
"volume": 885.3166492551939,
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"formula_full": "K5 Rb10 Ga5 F30",
"formula_reduced": "KRb2GaF6",
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"energy": -241.34463675,
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"updated_at": "2021-11-28T01:35:37.907000Z",
"spacegroup": 87
},
{
"id": "mp-1201934",
"created_at": "2022-09-04T14:42:06.298094Z",
"structure_string": "W8 O32\n1.0\n5.363977 0.000000 0.000000\n0.000000 10.311762 0.000000\n0.000000 0.000000 11.799563\nW O\n8 32\ndirect\n0.425369 0.264560 0.500000 W\n0.574631 0.735440 0.500000 W\n0.925369 0.235440 0.000000 W\n0.074631 0.764560 0.000000 W\n0.500000 0.000000 0.656243 W\n0.000000 0.500000 0.843757 W\n0.500000 0.000000 0.343757 W\n0.000000 0.500000 0.156243 W\n0.669325 0.076424 0.500000 O\n0.330675 0.923576 0.500000 O\n0.169325 0.423576 0.000000 O\n0.830675 0.576424 0.000000 O\n0.243950 0.406959 0.500000 O\n0.756050 0.593041 0.500000 O\n0.743950 0.093041 0.000000 O\n0.256050 0.906959 0.000000 O\n0.308765 0.160332 0.622796 O\n0.691235 0.839668 0.622796 O\n0.808765 0.339668 0.877204 O\n0.191235 0.660332 0.877204 O\n0.691235 0.839668 0.377204 O\n0.308765 0.160332 0.377204 O\n0.191235 0.660332 0.122796 O\n0.808765 0.339668 0.122796 O\n0.721079 0.319396 0.590844 O\n0.278921 0.680604 0.590844 O\n0.221079 0.180604 0.909156 O\n0.778921 0.819396 0.909156 O\n0.278921 0.680604 0.409156 O\n0.721079 0.319396 0.409156 O\n0.778921 0.819396 0.090844 O\n0.221079 0.180604 0.090844 O\n0.727134 0.066161 0.750819 O\n0.272866 0.933839 0.750819 O\n0.227134 0.433839 0.749181 O\n0.772866 0.566161 0.749181 O\n0.272866 0.933839 0.249181 O\n0.727134 0.066161 0.249181 O\n0.772866 0.566161 0.250819 O\n0.227134 0.433839 0.250819 O\n",
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"spacegroup": 58
},
{
"id": "mp-5913",
"created_at": "2022-09-04T14:42:08.435983Z",
"structure_string": "Pr8 Si8 O28\n1.0\n8.783184 0.000000 0.000000\n0.000000 5.502021 0.000000\n0.000000 5.413715 13.171485\nPr Si O\n8 8 28\ndirect\n0.394320 0.331340 0.410780 Pr\n0.894320 0.668660 0.089220 Pr\n0.605680 0.668660 0.589220 Pr\n0.105680 0.331340 0.910780 Pr\n0.187905 0.019693 0.233399 Pr\n0.687905 0.980307 0.266601 Pr\n0.812095 0.980307 0.766601 Pr\n0.312095 0.019693 0.733399 Pr\n0.502775 0.459750 0.820661 Si\n0.002775 0.540250 0.679339 Si\n0.497225 0.540250 0.179339 Si\n0.997225 0.459750 0.320661 Si\n0.753255 0.245207 0.974337 Si\n0.253255 0.754793 0.525663 Si\n0.246745 0.754793 0.025663 Si\n0.746745 0.245207 0.474337 Si\n0.326747 0.541161 0.829828 O\n0.826747 0.458839 0.670172 O\n0.673253 0.458839 0.170172 O\n0.173253 0.541161 0.329828 O\n0.518789 0.286744 0.748319 O\n0.018789 0.713256 0.751681 O\n0.481211 0.713256 0.251681 O\n0.981211 0.286744 0.248319 O\n0.587505 0.742210 0.760316 O\n0.087505 0.257790 0.739684 O\n0.412495 0.257790 0.239684 O\n0.912495 0.742210 0.260316 O\n0.755203 0.051350 0.093635 O\n0.255203 0.948650 0.406365 O\n0.244797 0.948650 0.906365 O\n0.744797 0.051350 0.593635 O\n0.921838 0.296691 0.432212 O\n0.421838 0.703309 0.067788 O\n0.078162 0.703309 0.567788 O\n0.578162 0.296691 0.932212 O\n0.643858 0.080360 0.419242 O\n0.143858 0.919640 0.080758 O\n0.356142 0.919640 0.580758 O\n0.856142 0.080360 0.919242 O\n0.653230 0.521535 0.450043 O\n0.153230 0.478465 0.049957 O\n0.346770 0.478465 0.549957 O\n0.846770 0.521535 0.950043 O\n",
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"volume": 636.5154742870391,
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"formula_full": "Pr8 Si8 O28",
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{
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"created_at": "2022-09-04T14:42:11.662984Z",
"structure_string": "Li4 P4 H8 O12\n1.0\n5.135088 0.000000 0.000000\n0.000000 5.260137 0.000000\n0.000000 0.000000 11.175836\nLi P H O\n4 4 8 12\ndirect\n0.981085 0.261865 0.420723 Li\n0.481085 0.761865 0.079277 Li\n0.518915 0.261865 0.920723 Li\n0.018915 0.761865 0.579277 Li\n0.684892 0.744944 0.344605 P\n0.315108 0.244944 0.655395 P\n0.815108 0.744944 0.844605 P\n0.184892 0.244944 0.155395 P\n0.993204 0.618672 0.160600 H\n0.006796 0.118672 0.839400 H\n0.506796 0.618672 0.660600 H\n0.493204 0.118672 0.339400 H\n0.565440 0.150063 0.630305 H\n0.065440 0.650063 0.869695 H\n0.934560 0.150063 0.130305 H\n0.434560 0.650063 0.369695 H\n0.884076 0.627405 0.428207 O\n0.615924 0.627405 0.928207 O\n0.115924 0.127405 0.571793 O\n0.384076 0.127405 0.071793 O\n0.162376 0.541789 0.123799 O\n0.734207 0.705863 0.210930 O\n0.337624 0.541789 0.623799 O\n0.837624 0.041789 0.876201 O\n0.765793 0.705863 0.710930 O\n0.234207 0.205863 0.289070 O\n0.662376 0.041789 0.376201 O\n0.265793 0.205863 0.789070 O\n",
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{
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"created_at": "2022-09-04T14:42:08.450226Z",
"structure_string": "Ti6 Si6 Os6\n1.0\n-3.252966 3.554537 5.619534\n3.252966 -3.554537 5.619534\n3.252966 3.554537 -5.619534\nTi Si Os\n6 6 6\ndirect\n0.447472 0.403999 0.456527 Ti\n0.552528 0.009054 0.956527 Ti\n0.027465 0.005557 0.478092 Ti\n0.972535 0.450627 0.978092 Ti\n0.246764 0.580611 0.833847 Ti\n0.753236 0.587083 0.333847 Ti\n0.217831 0.960772 0.242941 Si\n0.782169 0.025110 0.742941 Si\n0.173067 0.671915 0.510340 Si\n0.826933 0.337273 0.498848 Si\n0.661574 0.671915 0.998848 Si\n0.338426 0.337273 0.010340 Si\n0.000000 0.255084 0.255084 Os\n0.500000 0.255084 0.755084 Os\n0.408982 0.749886 0.412417 Os\n0.591018 0.003435 0.340904 Os\n0.837469 0.749886 0.840904 Os\n0.162531 0.003435 0.912417 Os\n",
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"formula_full": "Ti6 Si6 Os6",
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{
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"structure_string": "Mn4 H64 C16 Br16 N8\n1.0\n11.950732 0.000000 0.000000\n0.000000 8.304391 0.000000\n0.000000 6.852862 15.398121\nMn H C Br N\n4 64 16 16 8\ndirect\n0.793994 0.258979 0.952860 Mn\n0.206006 0.741021 0.047140 Mn\n0.293994 0.741021 0.547140 Mn\n0.706006 0.258979 0.452860 Mn\n0.471908 0.238024 0.891849 H\n0.971908 0.761976 0.608151 H\n0.528092 0.761976 0.108151 H\n0.028092 0.238024 0.391849 H\n0.478685 0.389229 0.943137 H\n0.978685 0.610771 0.556863 H\n0.521315 0.610771 0.056863 H\n0.021315 0.389229 0.443137 H\n0.449441 0.160449 0.006685 H\n0.949441 0.839551 0.493315 H\n0.550559 0.839551 0.993315 H\n0.050559 0.160449 0.506685 H\n0.324299 0.575002 0.844673 H\n0.824299 0.424998 0.655327 H\n0.675701 0.424998 0.155327 H\n0.175701 0.575002 0.344673 H\n0.318496 0.426099 0.791596 H\n0.818496 0.573901 0.708404 H\n0.681504 0.573901 0.208404 H\n0.181504 0.426099 0.291596 H\n0.195363 0.467901 0.840908 H\n0.695363 0.532099 0.659092 H\n0.921104 0.815634 0.767107 H\n0.304637 0.467901 0.340908 H\n0.466426 0.960919 0.380346 H\n0.966426 0.039081 0.119654 H\n0.533574 0.039081 0.619654 H\n0.804637 0.532099 0.159092 H\n0.599644 0.995412 0.348697 H\n0.099644 0.004588 0.151303 H\n0.400356 0.004588 0.651303 H\n0.900356 0.995412 0.848697 H\n0.283721 0.331049 0.980669 H\n0.783721 0.668951 0.519331 H\n0.716279 0.668951 0.019331 H\n0.216279 0.331049 0.480669 H\n0.488556 0.245261 0.265720 H\n0.988556 0.754739 0.234280 H\n0.511444 0.754739 0.734280 H\n0.011444 0.245261 0.765720 H\n0.545591 0.142907 0.198387 H\n0.045591 0.857093 0.301613 H\n0.454409 0.857093 0.801613 H\n0.954409 0.142907 0.698387 H\n0.401567 0.108743 0.231905 H\n0.901567 0.891257 0.268095 H\n0.598433 0.891257 0.768095 H\n0.098433 0.108743 0.731905 H\n0.277107 0.189951 0.931259 H\n0.777107 0.810049 0.568741 H\n0.722893 0.810049 0.068741 H\n0.222893 0.189951 0.431259 H\n0.542796 0.696242 0.379334 H\n0.042796 0.303758 0.120666 H\n0.457204 0.303758 0.620666 H\n0.957204 0.696242 0.879334 H\n0.434174 0.783671 0.298997 H\n0.934174 0.216329 0.201003 H\n0.565826 0.216329 0.701003 H\n0.065826 0.783671 0.798997 H\n0.578896 0.815634 0.267107 H\n0.078896 0.184366 0.232893 H\n0.421104 0.184366 0.732893 H\n0.033574 0.960919 0.880346 H\n0.562478 0.729004 0.056385 C\n0.937522 0.729004 0.556385 C\n0.437522 0.270996 0.943615 C\n0.062478 0.270996 0.443615 C\n0.981246 0.804223 0.818170 C\n0.481246 0.195777 0.681830 C\n0.018754 0.195777 0.181830 C\n0.518754 0.804223 0.318170 C\n0.013601 0.129127 0.750457 C\n0.513601 0.870873 0.749543 C\n0.986399 0.870873 0.249543 C\n0.486399 0.129127 0.250457 C\n0.213462 0.454159 0.345577 C\n0.286538 0.454159 0.845577 C\n0.786538 0.545841 0.654423 C\n0.713462 0.545841 0.154423 C\n0.791669 0.556488 0.409858 Br\n0.291669 0.443512 0.090142 Br\n0.208331 0.443512 0.590142 Br\n0.708331 0.556488 0.909858 Br\n0.001523 0.276561 0.940435 Br\n0.501523 0.723439 0.559565 Br\n0.998477 0.723439 0.059565 Br\n0.498477 0.276561 0.440435 Br\n0.722261 0.104870 0.862024 Br\n0.222261 0.895130 0.637976 Br\n0.277739 0.895130 0.137976 Br\n0.777739 0.104870 0.362024 Br\n0.761803 0.062196 0.606746 Br\n0.238197 0.937804 0.393254 Br\n0.738197 0.062196 0.106746 Br\n0.261803 0.937804 0.893254 Br\n0.980163 0.972770 0.829846 N\n0.480163 0.027230 0.670154 N\n0.019837 0.027230 0.170154 N\n0.519837 0.972770 0.329846 N\n0.684921 0.695346 0.070722 N\n0.815079 0.695346 0.570722 N\n0.315079 0.304654 0.929278 N\n0.184921 0.304654 0.429278 N\n",
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"elements": [
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],
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"formula_full": "Mn4 H64 C16 Br16 N8",
"formula_reduced": "MnH16C4(Br2N)2",
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"updated_at": "2021-11-28T01:35:38.930000Z",
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},
{
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"structure_string": "Mn2 Co1 Sb1\n1.0\n0.000000 2.995674 2.995674\n2.995674 0.000000 2.995674\n2.995674 2.995674 0.000000\nMn Co Sb\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Mn\n0.500000 0.500000 0.500000 Co\n0.750000 0.750000 0.750000 Sb\n",
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],
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"density": 8.97398121684511,
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"formula_full": "Mn2 Co1 Sb1",
"formula_reduced": "Mn2CoSb",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:39.812000Z",
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{
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"created_at": "2022-09-04T14:42:06.345563Z",
"structure_string": "Y1 Cu6 Cl1 O8\n1.0\n0.000000 4.646289 4.646289\n4.646289 0.000000 4.646289\n4.646289 4.646289 0.000000\nY Cu Cl O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cl\n0.855503 0.855503 0.433491 O\n0.855503 0.433491 0.855503 O\n0.433491 0.855503 0.855503 O\n0.855503 0.855503 0.855503 O\n0.144497 0.144497 0.566509 O\n0.144497 0.566509 0.144497 O\n0.566509 0.144497 0.144497 O\n0.144497 0.144497 0.144497 O\n",
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"formula_full": "Y1 Cu6 Cl1 O8",
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{
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"structure_string": "Se4 O4 F8\n1.0\n5.774916 0.000000 0.000000\n0.000000 6.356236 0.000000\n0.000000 0.000000 7.824890\nSe O F\n4 4 8\ndirect\n0.456038 0.756688 0.809813 Se\n0.543962 0.256688 0.190187 Se\n0.043962 0.256688 0.809813 Se\n0.956038 0.756688 0.190187 Se\n0.253724 0.385746 0.902709 O\n0.246276 0.885746 0.902709 O\n0.753724 0.385746 0.097291 O\n0.746276 0.885746 0.097291 O\n0.128126 0.969610 0.270183 F\n0.628126 0.969610 0.729817 F\n0.871874 0.469610 0.729817 F\n0.371874 0.469610 0.270183 F\n0.840588 0.705956 0.395485 F\n0.159412 0.205956 0.604515 F\n0.659412 0.205956 0.395485 F\n0.340588 0.705956 0.604515 F\n",
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{
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"structure_string": "Na4 Al4 O8\n1.0\n5.285760 0.000000 0.000000\n0.000000 5.464678 0.000000\n0.000000 0.000000 7.063308\nNa Al O\n4 4 8\ndirect\n0.485136 0.430159 0.122711 Na\n0.985136 0.069841 0.622711 Na\n0.985136 0.569841 0.877289 Na\n0.485136 0.930159 0.377289 Na\n0.000447 0.561007 0.374106 Al\n0.500447 0.438993 0.625894 Al\n0.500447 0.938993 0.874106 Al\n0.000447 0.061007 0.125894 Al\n0.929307 0.874519 0.326389 O\n0.429307 0.125481 0.673611 O\n0.429307 0.625481 0.826389 O\n0.929307 0.374519 0.173611 O\n0.329510 0.532795 0.422448 O\n0.329510 0.032795 0.077552 O\n0.829510 0.967205 0.922448 O\n0.829510 0.467205 0.577552 O\n",
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]
}