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{
"id": "jvasp-30210",
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"structure_string": "Cu2 H8 I4 O16\n1.0\n6.644135 0.000000 -0.037423\n0.000000 4.763873 0.000000\n-2.602910 0.000000 11.002504\nCu H I O\n2 8 4 16\ndirect\n-0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.181526 0.587029 0.923274 H\n0.181526 0.912970 0.423275 H\n0.344970 0.761469 0.537827 H\n0.655031 0.261469 0.962173 H\n0.344970 0.738531 0.037827 H\n0.655031 0.238531 0.462173 H\n0.818473 0.087029 0.576725 H\n0.818473 0.412970 0.076726 H\n0.738630 0.870919 0.234178 I\n0.738630 0.629080 0.734177 I\n0.261370 0.129080 0.765822 I\n0.261370 0.370919 0.265822 I\n0.485620 0.155813 0.340507 O\n0.928877 0.819982 0.666794 O\n0.785012 0.710520 0.386899 O\n0.772694 0.273331 0.536487 O\n0.514380 0.655813 0.159493 O\n0.785012 0.789480 0.886899 O\n0.514380 0.844186 0.659493 O\n0.071122 0.319983 0.833206 O\n0.485620 0.344186 0.840507 O\n0.227305 0.726668 0.463512 O\n0.214987 0.289480 0.613101 O\n0.071122 0.180017 0.333206 O\n0.227305 0.773331 0.963512 O\n0.772694 0.226668 0.036488 O\n0.214987 0.210520 0.113101 O\n0.928877 0.680017 0.166794 O\n",
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{
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"structure_string": "Al6 Sb6 O18\n1.0\n5.672394 0.000000 0.000000\n-2.836197 4.912437 -0.000000\n0.000000 0.000000 13.070217\nAl Sb O\n6 6 18\ndirect\n0.666666 0.333333 0.265575 Al\n0.333333 0.666667 0.765576 Al\n0.666666 0.333333 0.765576 Al\n0.333333 0.666667 0.265575 Al\n0.000000 0.000000 0.729920 Al\n0.000000 0.000000 0.229920 Al\n0.297261 0.000000 0.984114 Sb\n0.297261 0.297262 0.484114 Sb\n-0.000000 0.702739 0.484114 Sb\n0.702738 0.702739 0.984114 Sb\n0.702738 0.000000 0.484114 Sb\n-0.000000 0.297262 0.984114 Sb\n-0.000000 0.473094 0.851717 O\n-0.000000 0.315778 0.195578 O\n-0.000000 0.684223 0.695578 O\n0.315777 0.315778 0.695578 O\n0.315778 0.000000 0.195578 O\n0.526906 0.000000 0.351717 O\n0.526906 0.526907 0.851717 O\n-0.000000 0.526907 0.351717 O\n0.666666 0.333333 0.527727 O\n0.473093 0.000000 0.851717 O\n0.000000 0.000000 0.364249 O\n0.000000 0.000000 0.864249 O\n0.333333 0.666667 0.027727 O\n0.684222 0.684223 0.195578 O\n0.333333 0.666667 0.527727 O\n0.666666 0.333333 0.027727 O\n0.473093 0.473094 0.351717 O\n0.684222 0.000000 0.695578 O\n",
"nsites": 30,
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"formula_full": "Al6 Sb6 O18",
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{
"id": "jvasp-97621",
"created_at": "2022-09-04T14:36:17.007550Z",
"updated_at": "2022-09-04T14:36:17.007566Z",
"structure_string": "Zn10 B6 Rh14\n1.0\n2.856833 0.000000 0.000000\n0.000000 11.120151 -0.000000\n0.000000 -0.000000 11.787668\nZn B Rh\n10 6 14\ndirect\n0.499999 0.750000 0.812332 Zn\n0.499999 0.129768 0.653004 Zn\n0.499999 0.870232 0.346996 Zn\n0.499999 0.629768 0.346996 Zn\n0.499999 0.370232 0.653004 Zn\n0.499999 0.046667 0.865017 Zn\n0.499999 0.953333 0.134983 Zn\n0.499999 0.546667 0.134983 Zn\n0.499999 0.453333 0.865017 Zn\n0.499999 0.250000 0.187668 Zn\n0.499999 0.118487 0.406905 B\n0.499999 0.881513 0.593095 B\n0.499999 0.250000 0.959636 B\n0.499999 0.750000 0.040364 B\n0.499999 0.618486 0.593095 B\n0.499999 0.381513 0.406905 B\n0.000000 0.580120 0.719932 Rh\n0.000000 0.419880 0.280068 Rh\n0.000000 0.080120 0.280068 Rh\n0.000000 0.919880 0.719932 Rh\n0.000000 0.625894 0.964371 Rh\n0.000000 0.374106 0.035629 Rh\n0.000000 0.125894 0.035629 Rh\n0.000000 0.874105 0.964371 Rh\n0.000000 0.250000 0.476028 Rh\n0.000000 0.750000 0.523972 Rh\n0.000000 0.250000 0.816557 Rh\n0.000000 0.750000 0.183443 Rh\n0.000000 0.500000 0.500000 Rh\n0.000000 0.000000 0.500000 Rh\n",
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{
"id": "jvasp-87205",
"created_at": "2022-09-04T14:36:10.947268Z",
"updated_at": "2022-09-04T14:36:10.947297Z",
"structure_string": "Hg9 S3 O18\n1.0\n7.144479 0.000000 0.000000\n-3.572239 6.187299 0.000000\n0.000000 0.000000 10.159414\nHg S O\n9 3 18\ndirect\n0.311755 0.810848 0.980027 Hg\n0.499092 0.688245 0.646694 Hg\n0.701866 0.000125 0.327253 Hg\n-0.000125 0.701741 0.660585 Hg\n0.298259 0.298134 0.993919 Hg\n0.811223 0.312854 0.008403 Hg\n0.687146 0.498368 0.341736 Hg\n0.501632 0.188777 0.675070 Hg\n0.189152 0.500908 0.313360 Hg\n0.224233 0.005992 0.326379 S\n0.994008 0.218241 0.659712 S\n0.781759 0.775767 0.993045 S\n0.096502 0.105964 0.724431 O\n0.009462 0.903498 0.391097 O\n0.894036 0.990538 0.057764 O\n0.145834 0.380069 0.562437 O\n0.484266 0.154892 0.944235 O\n0.667633 0.605320 0.094841 O\n0.394681 0.062313 0.428174 O\n0.937687 0.332367 0.761507 O\n0.150699 0.478620 0.045116 O\n0.521380 0.672080 0.378448 O\n0.327920 0.849301 0.711781 O\n0.936714 0.730353 0.920711 O\n0.269647 0.206360 0.254044 O\n0.793640 0.063286 0.587378 O\n0.619931 0.765764 0.895770 O\n0.234236 0.854166 0.229104 O\n0.845108 0.329375 0.277569 O\n0.670625 0.515734 0.610902 O\n",
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"formula_full": "Hg9 S3 O18",
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},
{
"id": "jvasp-91381",
"created_at": "2022-09-04T14:36:22.305388Z",
"updated_at": "2022-09-04T14:36:22.305406Z",
"structure_string": "Ca4 Fe9 O17\n1.0\n5.889872 0.000000 0.000000\n-2.944936 5.029189 -0.764970\n0.000000 0.035209 11.133858\nCa Fe O\n4 9 17\ndirect\n0.786972 0.585073 0.755892 Ca\n0.201899 0.414927 0.244108 Ca\n0.535370 0.081275 0.255994 Ca\n0.454095 0.918725 0.744007 Ca\n0.254728 0.000000 0.500000 Fe\n0.258112 0.497890 0.504290 Fe\n0.760222 0.502110 0.495710 Fe\n0.864693 0.739819 0.234884 Fe\n0.124875 0.260181 0.765116 Fe\n0.149296 0.000000 0.000000 Fe\n0.491920 0.662900 -0.000199 Fe\n0.829021 0.337101 0.000199 Fe\n0.764023 0.000000 0.500000 Fe\n0.596500 0.206962 0.593237 O\n0.389537 0.793038 0.406763 O\n0.823243 0.657153 0.971912 O\n0.914806 0.308154 0.405341 O\n0.606652 0.691846 0.594659 O\n0.411892 0.310446 0.408302 O\n0.101447 0.689554 0.591698 O\n0.492991 0.000000 0.000000 O\n0.584071 0.734440 0.167917 O\n0.849630 0.265560 0.832083 O\n0.842201 0.433623 0.169471 O\n0.408578 0.566378 0.830529 O\n0.140996 -0.003225 0.170512 O\n0.144221 0.003225 0.829488 O\n0.166091 0.342847 0.028089 O\n0.924481 0.794053 0.400928 O\n0.130428 0.205947 0.599072 O\n",
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"formula_full": "Ca4 Fe9 O17",
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"spacegroup": 5
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{
"id": "jvasp-98871",
"created_at": "2022-09-04T14:36:21.151196Z",
"updated_at": "2022-09-04T14:36:21.151223Z",
"structure_string": "Ba6 In3 Ir3 O18\n1.0\n5.919936 -0.000000 0.000000\n-2.959968 5.126815 -0.000000\n0.000000 -0.000000 14.696456\nBa In Ir O\n6 3 3 18\ndirect\n0.333333 0.666666 0.403080 Ba\n0.666667 0.333333 0.906363 Ba\n0.000000 0.000000 0.247183 Ba\n0.000000 0.000000 0.752818 Ba\n0.666667 0.333333 0.596920 Ba\n0.333333 0.666666 0.093637 Ba\n0.666667 0.333333 0.348104 In\n0.333333 0.666666 0.651896 In\n0.000000 0.000000 0.000000 In\n0.333333 0.666666 0.842660 Ir\n0.000000 0.000000 0.500000 Ir\n0.666667 0.333333 0.157341 Ir\n0.843169 0.156832 0.421178 O\n0.022855 0.511427 0.756961 O\n0.658834 0.829416 0.915615 O\n0.511428 0.488572 0.243039 O\n0.170582 0.829416 0.915615 O\n0.170583 0.341166 0.915615 O\n0.829418 0.170583 0.084385 O\n0.341166 0.170583 0.084385 O\n0.511428 0.022856 0.243039 O\n0.156831 0.843167 0.578822 O\n0.313664 0.156832 0.421178 O\n0.686336 0.843167 0.578822 O\n0.977145 0.488572 0.243039 O\n0.488572 0.977143 0.756961 O\n0.843168 0.686335 0.421178 O\n0.829417 0.658834 0.084385 O\n0.156832 0.313664 0.578822 O\n0.488572 0.511427 0.756961 O\n",
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"formula_full": "Ba6 In3 Ir3 O18",
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"spacegroup": 164
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{
"id": "jvasp-96838",
"created_at": "2022-09-04T14:36:32.386291Z",
"updated_at": "2022-09-04T14:36:32.386323Z",
"structure_string": "Rb6 Mn6 Cl18\n1.0\n7.112998 0.000000 -0.000000\n-3.556499 6.160037 0.000000\n-0.000000 -0.000000 17.699645\nRb Mn Cl\n6 6 18\ndirect\n0.000000 0.000000 0.250000 Rb\n0.333333 0.666667 0.414311 Rb\n0.666667 0.333333 0.585689 Rb\n0.000000 0.000000 0.750000 Rb\n0.666667 0.333333 0.914311 Rb\n0.333333 0.666667 0.085689 Rb\n0.000000 0.000000 0.500000 Mn\n0.666667 0.333333 0.338615 Mn\n0.000000 0.000000 0.000000 Mn\n0.666667 0.333333 0.161385 Mn\n0.333333 0.666667 0.661384 Mn\n0.333333 0.666667 0.838615 Mn\n0.991406 0.495703 0.250000 Cl\n0.165898 0.331796 0.917773 Cl\n0.495703 0.504298 0.750000 Cl\n0.668205 0.834103 0.917773 Cl\n0.834102 0.165898 0.417773 Cl\n0.834102 0.668205 0.082227 Cl\n0.495703 0.991406 0.750000 Cl\n0.331796 0.165898 0.417773 Cl\n0.834102 0.165898 0.082227 Cl\n0.834102 0.668205 0.417773 Cl\n0.504297 0.495703 0.250000 Cl\n0.668205 0.834103 0.582227 Cl\n0.008595 0.504298 0.750000 Cl\n0.165898 0.834103 0.582227 Cl\n0.165898 0.331796 0.582227 Cl\n0.165898 0.834103 0.917773 Cl\n0.331796 0.165898 0.082227 Cl\n0.504297 0.008595 0.250000 Cl\n",
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{
"id": "jvasp-61075",
"created_at": "2022-09-04T14:36:12.174872Z",
"updated_at": "2022-09-04T14:36:12.174903Z",
"structure_string": "Al10 B2 O18\n1.0\n2.863994 -7.559621 0.000000\n2.863994 7.559621 0.000000\n0.000000 0.000000 7.760929\nAl B O\n10 2 18\ndirect\n0.864106 0.632506 0.332304 Al\n0.297058 0.702940 0.166433 Al\n0.556136 0.443863 0.016627 Al\n0.443863 0.556136 0.516627 Al\n0.744722 0.255276 0.018545 Al\n0.702940 0.297058 0.666433 Al\n0.367493 0.135893 0.332304 Al\n0.632506 0.864106 0.832304 Al\n0.135893 0.367493 0.832304 Al\n0.255276 0.744722 0.518545 Al\n0.015529 0.984469 0.054222 B\n0.984469 0.015529 0.554222 B\n0.953965 0.046033 0.925658 O\n0.162183 0.257739 0.618536 O\n0.837816 0.742260 0.118536 O\n0.808989 0.191010 0.767952 O\n0.191010 0.808989 0.267952 O\n0.648137 0.351861 0.870629 O\n0.351861 0.648137 0.370629 O\n0.046033 0.953965 0.425658 O\n0.932820 0.553320 0.533053 O\n0.454532 0.545467 0.904597 O\n0.446678 0.067179 0.533053 O\n0.553320 0.932820 0.033053 O\n0.067179 0.446678 0.033053 O\n0.742260 0.837816 0.618536 O\n0.669573 0.330426 0.201651 O\n0.330426 0.669573 0.701651 O\n0.545467 0.454532 0.404597 O\n0.257739 0.162183 0.118536 O\n",
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{
"id": "jvasp-87990",
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"structure_string": "Ca4 Si10 N16\n1.0\n5.636627 0.000000 0.000000\n-2.818313 6.693892 -2.710677\n0.000000 0.001639 9.748914\nCa Si N\n4 10 16\ndirect\n0.236822 0.002496 0.002714 Ca\n0.862892 0.218618 0.197717 Ca\n0.355727 0.218618 0.697717 Ca\n0.765674 0.002496 0.502713 Ca\n0.253939 0.115401 0.353478 Si\n0.861463 0.115401 0.853477 Si\n0.546958 0.511056 0.317522 Si\n0.964098 0.511056 0.817522 Si\n0.257539 0.508265 0.062904 Si\n0.250727 0.508265 0.562904 Si\n0.155336 0.724745 0.368203 Si\n0.569410 0.724745 0.868203 Si\n0.853559 0.711524 0.126058 Si\n0.857967 0.711524 0.626058 Si\n0.623993 0.973464 0.930199 N\n0.277681 0.589111 0.914972 N\n0.139927 0.257083 0.497343 N\n0.553780 0.590607 0.169284 N\n0.036827 0.590607 0.669284 N\n0.056133 0.607104 0.175718 N\n0.550972 0.607104 0.675718 N\n0.984995 0.962741 0.217879 N\n0.977749 0.962741 0.717879 N\n0.820603 0.668765 0.934973 N\n0.848164 0.668765 0.434974 N\n0.477060 0.261819 0.272931 N\n0.784760 0.261819 0.772931 N\n0.311432 0.589111 0.414972 N\n0.117156 0.257083 0.997343 N\n0.349473 0.973464 0.430199 N\n",
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{
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"created_at": "2022-09-04T14:36:17.421477Z",
"updated_at": "2022-09-04T14:36:17.421512Z",
"structure_string": "H16 Pt2 O12\n1.0\n4.079290 3.656791 -0.195779\n-4.059681 3.638393 0.322729\n-0.002953 0.129052 7.416700\nH Pt O\n16 2 12\ndirect\n0.106211 0.604940 0.841292 H\n0.963643 0.947694 0.484273 H\n0.150683 0.154210 0.713549 H\n0.046295 0.031855 0.985507 H\n0.394788 0.758257 0.603187 H\n0.782503 0.366830 0.097685 H\n0.520443 0.455889 0.508169 H\n0.462911 0.517709 0.004742 H\n0.834665 0.842665 0.210236 H\n0.515250 0.144625 0.335577 H\n0.214512 0.572540 0.115120 H\n0.111703 0.253646 0.258360 H\n0.737360 0.885081 0.749727 H\n0.613367 0.188000 0.610514 H\n0.829221 0.471670 0.843353 H\n0.377256 0.867750 0.350025 H\n-0.001443 0.494480 0.506430 Pt\n0.499288 -0.004689 0.005930 Pt\n0.132429 0.170168 0.576713 O\n0.187201 0.142477 0.926965 O\n0.346946 0.656207 0.498122 O\n0.659201 0.345866 0.995830 O\n0.644116 0.323675 0.504101 O\n0.581904 0.961247 0.746705 O\n0.396512 0.030857 0.267041 O\n0.037101 0.410877 0.249311 O\n0.950963 0.591633 0.765715 O\n0.817906 0.855203 0.073556 O\n0.327823 0.639393 0.007730 O\n0.856470 0.812037 0.425528 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"H",
"Pt",
"O"
],
"chemical_system": "H-O-Pt",
"density": 4.513560711415765,
"density_atomic": 0.13629542232888145,
"volume": 220.1101070556124,
"volume_molar": 4.4184468246252235,
"formula_full": "H16 Pt2 O12",
"formula_reduced": "H8PtO6",
"formula_anonymous": "AB6C8",
"energy_above_hull": 3.059753493333333,
"spacegroup": 1
},
{
"id": "jvasp-101979",
"created_at": "2022-09-04T14:36:57.936809Z",
"updated_at": "2022-09-04T14:36:57.936840Z",
"structure_string": "H16 Pb1 C10 O4\n1.0\n3.881337 0.020448 0.202307\n0.700357 4.328850 0.414202\n0.182080 0.020700 15.095580\nH Pb C O\n16 1 10 4\ndirect\n0.932073 0.832692 0.584893 H\n0.576216 0.323011 0.566417 H\n0.269900 0.247726 0.077159 H\n0.843760 0.321668 0.041402 H\n0.057936 0.281183 0.239135 H\n0.631843 0.327444 0.201519 H\n0.824247 0.298931 0.401610 H\n0.402877 0.321499 0.362544 H\n0.627505 0.809212 0.469071 H\n0.168349 0.311974 0.523598 H\n0.165199 0.761951 0.146243 H\n0.731619 0.826135 0.111537 H\n0.899085 0.789839 0.309167 H\n0.472233 0.826381 0.272566 H\n0.338087 0.824786 0.630928 H\n0.207079 0.820851 0.431131 H\n0.676408 0.129178 0.835262 Pb\n0.195263 0.594097 0.970663 C\n0.058702 0.437691 0.056770 C\n0.948765 0.644220 0.132663 C\n0.835617 0.457688 0.217221 C\n0.699308 0.654738 0.294027 C\n0.341708 0.470711 0.539528 C\n0.440694 0.660899 0.454199 C\n0.161735 0.675908 0.610742 C\n0.043843 0.503447 0.695658 C\n0.594232 0.463905 0.378600 C\n0.152474 0.479031 0.896798 O\n0.771248 0.624870 0.739462 O\n0.212405 0.234592 0.721012 O\n0.352090 0.821539 0.972655 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"H",
"Pb",
"C",
"O"
],
"chemical_system": "C-H-O-Pb",
"density": 2.6717341305999733,
"density_atomic": 0.12241963569967555,
"volume": 253.2273505212053,
"volume_molar": 4.919260481034057,
"formula_full": "H16 Pb1 C10 O4",
"formula_reduced": "H16Pb(C5O2)2",
"formula_anonymous": "AB4C10D16",
"energy_above_hull": 4.614577574838711,
"spacegroup": 1
},
{
"id": "jvasp-103982",
"created_at": "2022-09-04T14:36:44.183138Z",
"updated_at": "2022-09-04T14:36:44.183174Z",
"structure_string": "Cd1 H16 C10 O4\n1.0\n3.667005 0.045830 -0.242187\n-0.075379 4.249877 -0.100993\n-0.176729 -0.080424 15.235051\nCd H C O\n1 16 10 4\ndirect\n0.543400 0.668621 0.165894 Cd\n0.618081 0.908552 0.525852 H\n0.252097 0.409141 0.947053 H\n0.815881 0.567521 0.940698 H\n0.000960 0.440992 0.766327 H\n0.549653 0.483887 0.794159 H\n0.729204 0.430569 0.603047 H\n0.281036 0.434777 0.634970 H\n0.452250 0.401300 0.440156 H\n0.001034 0.362961 0.470216 H\n0.052328 0.946851 0.856619 H\n0.597640 0.996197 0.881864 H\n0.843304 0.928742 0.687645 H\n0.397852 0.948959 0.721032 H\n0.417728 0.862477 0.368206 H\n0.977998 0.812224 0.399779 H\n0.173848 0.897204 0.559771 H\n0.883489 0.233753 0.036215 C\n0.963170 0.342490 0.945500 C\n0.843189 0.125853 0.866760 C\n0.759081 0.306435 0.782091 C\n0.626782 0.095464 0.702913 C\n0.248465 0.229790 0.457957 C\n0.387237 0.059810 0.541236 C\n0.170901 0.994075 0.381414 C\n0.001122 0.107447 0.294204 C\n0.505948 0.276210 0.620290 C\n0.014611 0.414568 0.101934 O\n0.063195 0.928870 0.225778 O\n0.784243 0.336262 0.290557 O\n0.667995 0.007393 0.044516 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.1880525838315386,
"density_atomic": 0.13065382901536843,
"volume": 237.26820892752832,
"volume_molar": 4.609234038821498,
"formula_full": "Cd1 H16 C10 O4",
"formula_reduced": "CdH16(C5O2)2",
"formula_anonymous": "AB4C10D16",
"energy_above_hull": 4.526114637096774,
"spacegroup": 1
}
]
}