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{
"count": 1013513,
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{
"id": "oqmd-48799",
"created_at": "2022-09-04T15:33:29.625901Z",
"updated_at": "2022-09-04T15:33:29.625936Z",
"structure_string": "Rb12 Ce4 P8 Se32\n1.0\n9.748873 0.000000 -0.131035\n0.000000 18.576268 0.000000\n-0.248956 0.000000 10.374945\nCe P Rb Se\n4 8 12 32\ndirect\n0.729482 0.511422 0.024995 Ce\n0.270519 0.011422 0.475005 Ce\n0.729481 0.988577 0.524995 Ce\n0.270519 0.488578 0.975004 Ce\n0.028779 0.402283 0.219721 P\n0.504035 0.601012 0.236945 P\n0.495966 0.101012 0.263056 P\n0.971222 0.902284 0.280278 P\n0.028779 0.097717 0.719722 P\n0.504034 0.898988 0.736944 P\n0.495966 0.398988 0.763056 P\n0.971222 0.597716 0.780278 P\n0.238869 0.963006 0.013451 Rb\n0.612602 0.790340 0.135078 Rb\n0.096300 0.711180 0.137570 Rb\n0.903699 0.211180 0.362430 Rb\n0.387398 0.290340 0.364922 Rb\n0.761132 0.463006 0.486550 Rb\n0.238868 0.536994 0.513450 Rb\n0.612602 0.709660 0.635078 Rb\n0.096300 0.788820 0.637570 Rb\n0.903700 0.288820 0.862430 Rb\n0.387397 0.209661 0.864921 Rb\n0.761132 0.036994 0.986549 Rb\n0.474204 0.618505 0.022436 Se\n0.924771 0.876503 0.076595 Se\n0.175694 0.346581 0.093569 Se\n0.607794 0.180931 0.150951 Se\n0.813746 0.369626 0.161829 Se\n0.039187 0.521147 0.176067 Se\n0.269537 0.108734 0.231021 Se\n0.556799 0.985360 0.247014 Se\n0.443200 0.485360 0.252985 Se\n0.730462 0.608734 0.268978 Se\n0.960813 0.021147 0.323932 Se\n0.186253 0.869626 0.338170 Se\n0.392205 0.680932 0.349048 Se\n0.824306 0.846581 0.406430 Se\n0.075229 0.376504 0.423406 Se\n0.525796 0.118504 0.477565 Se\n0.474204 0.881496 0.522436 Se\n0.924771 0.623497 0.576594 Se\n0.175694 0.153419 0.593569 Se\n0.607795 0.319068 0.650952 Se\n0.813747 0.130374 0.661829 Se\n0.039187 0.978853 0.676068 Se\n0.269538 0.391266 0.731021 Se\n0.556799 0.514640 0.747014 Se\n0.443201 0.014640 0.752986 Se\n0.730462 0.891266 0.768979 Se\n0.960812 0.478853 0.823932 Se\n0.186253 0.630374 0.838171 Se\n0.392205 0.819069 0.849048 Se\n0.824306 0.653419 0.906431 Se\n0.075229 0.123497 0.923406 Se\n0.525796 0.381495 0.977564 Se\n",
"nsites": 56,
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"elements": [
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"P",
"Rb",
"Se"
],
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"density": 3.855098988536763,
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"volume": 1878.27245009126,
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"formula_full": "Rb12 Ce4 P8 Se32",
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{
"id": "oqmd-1041126",
"created_at": "2022-09-04T15:35:35.063981Z",
"updated_at": "2022-09-04T15:35:35.064012Z",
"structure_string": "K24 Sn8 S28\n1.0\n9.795342 0.000000 0.000000\n0.000000 13.192264 0.000000\n0.000000 0.000000 14.517961\nK S Sn\n24 28 8\ndirect\n0.222494 0.639250 0.064859 K\n0.859841 0.430169 0.084818 K\n0.439787 0.317000 0.116133 K\n0.744041 0.109131 0.128400 K\n0.652170 0.652957 0.140939 K\n0.973194 0.839459 0.189173 K\n0.026806 0.339459 0.310827 K\n0.347830 0.152957 0.359061 K\n0.255958 0.609131 0.371600 K\n0.560213 0.817000 0.383867 K\n0.140158 0.930169 0.415182 K\n0.777506 0.139251 0.435141 K\n0.277506 0.360749 0.564859 K\n0.640158 0.569831 0.584818 K\n0.060213 0.683000 0.616133 K\n0.755958 0.890868 0.628400 K\n0.847830 0.347043 0.640938 K\n0.526807 0.160541 0.689173 K\n0.473194 0.660541 0.810827 K\n0.152170 0.847043 0.859061 K\n0.244042 0.390868 0.871600 K\n0.939787 0.183000 0.883868 K\n0.359841 0.069831 0.915182 K\n0.722493 0.860749 0.935141 K\n0.018418 0.995090 0.008413 S\n0.909348 0.676762 0.009873 S\n0.119500 0.279651 0.060475 S\n0.373156 0.076662 0.139569 S\n0.660216 0.891563 0.186042 S\n0.979311 0.587533 0.234175 S\n0.285354 0.800837 0.248623 S\n0.714646 0.300837 0.251377 S\n0.020688 0.087532 0.265825 S\n0.339784 0.391564 0.313958 S\n0.626844 0.576662 0.360431 S\n0.880500 0.779651 0.439525 S\n0.090652 0.176761 0.490127 S\n0.981582 0.495090 0.491587 S\n0.481582 0.004910 0.508413 S\n0.590652 0.323239 0.509873 S\n0.380500 0.720349 0.560475 S\n0.126844 0.923338 0.639569 S\n0.839784 0.108436 0.686042 S\n0.520688 0.412467 0.734175 S\n0.214646 0.199163 0.748623 S\n0.785354 0.699163 0.751377 S\n0.479312 0.912467 0.765825 S\n0.160216 0.608437 0.813958 S\n0.873156 0.423338 0.860431 S\n0.619500 0.220349 0.939525 S\n0.409348 0.823239 0.990127 S\n0.518418 0.504910 0.991588 S\n0.121144 0.109049 0.117951 Sn\n0.425071 0.890874 0.141952 Sn\n0.574929 0.390874 0.358048 Sn\n0.878856 0.609049 0.382049 Sn\n0.378856 0.890951 0.617951 Sn\n0.074929 0.109126 0.641952 Sn\n0.925071 0.609126 0.858049 Sn\n0.621144 0.390951 0.882049 Sn\n",
"nsites": 60,
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"elements": [
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],
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"density_atomic": 0.031982078688047984,
"volume": 1876.0506652878253,
"volume_molar": 18.829735298758216,
"formula_full": "K24 Sn8 S28",
"formula_reduced": "K6Sn2S7",
"formula_anonymous": "A2B6C7",
"formation_energy": -1.15506108411973,
"spacegroup": 19
},
{
"id": "oqmd-1338589",
"created_at": "2022-09-04T15:45:51.973742Z",
"updated_at": "2022-09-04T15:45:51.973764Z",
"structure_string": "Ca18 Al76\n1.0\n9.357393 0.000000 0.000000\n-4.678697 8.103740 0.000000\n0.000000 0.000000 24.737313\nAl Ca\n76 18\ndirect\n0.566146 0.132292 0.000000 Al\n0.566146 0.433854 0.000000 Al\n0.867709 0.433854 0.000000 Al\n0.328171 0.164086 0.059920 Al\n0.835915 0.164086 0.059920 Al\n0.835915 0.671829 0.059920 Al\n0.000000 0.000000 0.060434 Al\n0.666667 0.333334 0.094398 Al\n0.003789 0.501894 0.098114 Al\n0.498106 0.501894 0.098114 Al\n0.498105 0.996210 0.098114 Al\n0.333333 0.666666 0.099517 Al\n0.148024 0.296048 0.127771 Al\n0.148024 0.851976 0.127771 Al\n0.703952 0.851976 0.127771 Al\n0.000000 0.000000 0.190213 Al\n0.131739 0.565870 0.197415 Al\n0.434131 0.565870 0.197415 Al\n0.434131 0.868262 0.197415 Al\n0.166665 0.333330 0.250001 Al\n0.166665 0.833335 0.250001 Al\n0.666670 0.833335 0.250001 Al\n0.201595 0.100798 0.302602 Al\n0.899203 0.100798 0.302602 Al\n0.899202 0.798404 0.302602 Al\n0.333333 0.666666 0.309837 Al\n0.185309 0.370619 0.372240 Al\n0.185310 0.814690 0.372240 Al\n0.629380 0.814690 0.372240 Al\n0.000000 0.000000 0.400499 Al\n0.329516 0.164758 0.401887 Al\n0.835242 0.164758 0.401887 Al\n0.835242 0.670484 0.401887 Al\n0.666667 0.333334 0.405599 Al\n0.333333 0.666666 0.439573 Al\n0.005179 0.502589 0.440084 Al\n0.497410 0.502589 0.440084 Al\n0.497410 0.994821 0.440084 Al\n0.465632 0.232816 0.500000 Al\n0.767183 0.232816 0.500000 Al\n0.767184 0.534367 0.500000 Al\n0.005179 0.502589 0.559916 Al\n0.497410 0.502589 0.559916 Al\n0.497410 0.994821 0.559916 Al\n0.333333 0.666666 0.560427 Al\n0.666667 0.333334 0.594401 Al\n0.329516 0.164758 0.598113 Al\n0.835242 0.164758 0.598113 Al\n0.835242 0.670484 0.598113 Al\n0.000000 0.000000 0.599501 Al\n0.185309 0.370619 0.627760 Al\n0.185310 0.814690 0.627760 Al\n0.629380 0.814690 0.627760 Al\n0.333333 0.666666 0.690163 Al\n0.201595 0.100798 0.697399 Al\n0.899203 0.100798 0.697399 Al\n0.899202 0.798404 0.697399 Al\n0.166665 0.333330 0.749999 Al\n0.166665 0.833335 0.749999 Al\n0.666670 0.833335 0.749999 Al\n0.131739 0.565870 0.802586 Al\n0.434131 0.565870 0.802586 Al\n0.434131 0.868262 0.802586 Al\n0.000000 0.000000 0.809787 Al\n0.148024 0.296048 0.872229 Al\n0.148024 0.851976 0.872229 Al\n0.703952 0.851976 0.872229 Al\n0.333333 0.666666 0.900483 Al\n0.003789 0.501894 0.901887 Al\n0.498106 0.501894 0.901887 Al\n0.498105 0.996210 0.901887 Al\n0.666667 0.333334 0.905602 Al\n0.000000 0.000000 0.939566 Al\n0.328171 0.164086 0.940080 Al\n0.835915 0.164086 0.940080 Al\n0.835915 0.671829 0.940080 Al\n0.195347 0.390695 0.000000 Ca\n0.195347 0.804652 0.000000 Ca\n0.609305 0.804652 0.000000 Ca\n0.396806 0.198403 0.188326 Ca\n0.801597 0.198403 0.188326 Ca\n0.801598 0.603194 0.188326 Ca\n0.531741 0.063481 0.311689 Ca\n0.531740 0.468260 0.311689 Ca\n0.936520 0.468260 0.311689 Ca\n0.137976 0.275952 0.500000 Ca\n0.137975 0.862024 0.500000 Ca\n0.724049 0.862024 0.500000 Ca\n0.531741 0.063481 0.688310 Ca\n0.531740 0.468260 0.688310 Ca\n0.936520 0.468260 0.688310 Ca\n0.396806 0.198403 0.811674 Ca\n0.801597 0.198403 0.811674 Ca\n0.801598 0.603194 0.811674 Ca\n",
"nsites": 94,
"nelements": 2,
"elements": [
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"Ca"
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"chemical_system": "Al-Ca",
"density": 2.4538588457981456,
"density_atomic": 0.05011121824859507,
"volume": 1875.8274750711216,
"volume_molar": 12.017550102503922,
"formula_full": "Ca18 Al76",
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"spacegroup": 194
},
{
"id": "oqmd-18552",
"created_at": "2022-09-04T14:49:12.389522Z",
"updated_at": "2022-09-04T14:49:12.389540Z",
"structure_string": "Li85 Pb20\n1.0\n6.915521 3.992678 11.292999\n-6.915521 3.992678 11.292999\n0.000000 -7.985356 11.292999\nLi Pb\n85 20\ndirect\n0.670399 0.295238 0.017181 Li\n0.295238 0.670399 0.017181 Li\n0.670399 0.017181 0.017181 Li\n0.017181 0.295238 0.017181 Li\n0.295238 0.017181 0.017181 Li\n0.017181 0.670399 0.017181 Li\n0.839101 0.053633 0.053633 Li\n0.053633 0.839101 0.053633 Li\n0.053633 0.053633 0.053633 Li\n0.757837 0.415761 0.068566 Li\n0.415761 0.757837 0.068566 Li\n0.757836 0.757836 0.068566 Li\n0.305434 0.305434 0.083698 Li\n0.166100 0.166100 0.166100 Li\n0.501700 0.166100 0.166100 Li\n0.166100 0.501700 0.166100 Li\n0.808769 0.510975 0.169282 Li\n0.510975 0.808769 0.169282 Li\n0.510974 0.510974 0.169283 Li\n0.826101 0.173900 0.173900 Li\n0.173900 0.826101 0.173900 Li\n0.826100 0.826100 0.173900 Li\n0.578234 0.578234 0.265299 Li\n0.923533 0.538404 0.269031 Li\n0.538404 0.923533 0.269031 Li\n0.538403 0.269032 0.269032 Li\n0.923532 0.269032 0.269032 Li\n0.269032 0.538403 0.269032 Li\n0.269032 0.923532 0.269032 Li\n0.017181 0.017181 0.295238 Li\n0.670399 0.017181 0.295238 Li\n0.017181 0.670399 0.295238 Li\n0.305434 0.083698 0.305434 Li\n0.083698 0.305434 0.305434 Li\n0.305434 0.305434 0.305434 Li\n0.757837 0.068566 0.415761 Li\n0.068566 0.757837 0.415761 Li\n0.757836 0.757836 0.415762 Li\n0.433675 0.433675 0.433675 Li\n0.698974 0.433675 0.433675 Li\n0.433675 0.698974 0.433675 Li\n0.166100 0.166100 0.501700 Li\n0.510974 0.169283 0.510974 Li\n0.169283 0.510974 0.510974 Li\n0.808770 0.510974 0.510974 Li\n0.510974 0.808770 0.510974 Li\n0.808769 0.169282 0.510975 Li\n0.169282 0.808769 0.510975 Li\n0.824667 0.824667 0.525999 Li\n0.269032 0.269032 0.538403 Li\n0.923533 0.269031 0.538404 Li\n0.269031 0.923533 0.538404 Li\n0.922161 0.577839 0.577839 Li\n0.577839 0.922161 0.577839 Li\n0.922161 0.922161 0.577839 Li\n0.578234 0.265299 0.578234 Li\n0.265299 0.578234 0.578234 Li\n0.578234 0.578234 0.578234 Li\n0.017181 0.017181 0.670399 Li\n0.295238 0.017181 0.670399 Li\n0.017181 0.295238 0.670399 Li\n0.433675 0.433675 0.698974 Li\n0.750000 0.750000 0.750000 Li\n0.757836 0.068566 0.757836 Li\n0.757836 0.415762 0.757836 Li\n0.068566 0.757836 0.757836 Li\n0.415762 0.757836 0.757836 Li\n0.415761 0.068566 0.757837 Li\n0.068566 0.415761 0.757837 Li\n0.510975 0.169282 0.808769 Li\n0.169282 0.510975 0.808769 Li\n0.510974 0.510974 0.808770 Li\n0.824667 0.525999 0.824667 Li\n0.525999 0.824667 0.824667 Li\n0.824667 0.824667 0.824667 Li\n0.826100 0.173900 0.826100 Li\n0.173900 0.826100 0.826100 Li\n0.173900 0.173900 0.826101 Li\n0.053633 0.053633 0.839101 Li\n0.577839 0.577839 0.922161 Li\n0.922161 0.577839 0.922161 Li\n0.577839 0.922161 0.922161 Li\n0.269032 0.269032 0.923532 Li\n0.538404 0.269031 0.923533 Li\n0.269031 0.538404 0.923533 Li\n0.666304 0.666304 0.001087 Pb\n0.429654 0.429654 0.070345 Pb\n0.429654 0.070346 0.070346 Pb\n0.070346 0.429654 0.070346 Pb\n0.909882 0.909882 0.270354 Pb\n0.679686 0.320315 0.320315 Pb\n0.320315 0.679686 0.320315 Pb\n0.679686 0.679686 0.320315 Pb\n0.070346 0.070346 0.429654 Pb\n0.070345 0.429654 0.429654 Pb\n0.429654 0.070345 0.429654 Pb\n0.666304 0.001087 0.666304 Pb\n0.001087 0.666304 0.666304 Pb\n0.666304 0.666304 0.666304 Pb\n0.679686 0.320315 0.679686 Pb\n0.320315 0.679686 0.679686 Pb\n0.320315 0.320315 0.679686 Pb\n0.909882 0.270354 0.909882 Pb\n0.270354 0.909882 0.909882 Pb\n0.909882 0.909882 0.909882 Pb\n",
"nsites": 105,
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"elements": [
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],
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"density": 4.201711638336288,
"density_atomic": 0.05612283071053753,
"volume": 1870.896365537125,
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"formula_full": "Li85 Pb20",
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},
{
"id": "oqmd-686496",
"created_at": "2022-09-04T15:33:33.913399Z",
"updated_at": "2022-09-04T15:33:33.913433Z",
"structure_string": "Cs6 Zr12 C2 Br30\n1.0\n-13.291430 0.000000 0.000000\n-6.645715 11.510716 0.000000\n6.645715 -3.836905 -12.214075\nBr C Cs Zr\n30 2 6 12\ndirect\n0.825624 0.333866 0.003787 Br\n0.844297 0.825624 0.003787 Br\n0.333865 0.844298 0.003787 Br\n0.575673 0.245842 0.246087 Br\n0.245843 0.424571 0.246087 Br\n0.424572 0.575672 0.246087 Br\n0.403807 0.096193 0.250000 Br\n0.750000 0.403806 0.250000 Br\n0.096193 0.750001 0.250000 Br\n0.924327 0.075430 0.253914 Br\n0.075429 0.254158 0.253914 Br\n0.254158 0.924327 0.253914 Br\n0.655702 0.166135 0.496213 Br\n0.674375 0.655703 0.496213 Br\n0.166134 0.674375 0.496213 Br\n0.833865 0.325625 0.503787 Br\n0.325625 0.344297 0.503787 Br\n0.344297 0.833866 0.503787 Br\n0.745843 0.075672 0.746086 Br\n0.924570 0.745843 0.746086 Br\n0.075672 0.924571 0.746086 Br\n0.903806 0.250000 0.749999 Br\n0.249999 0.596194 0.749999 Br\n0.596193 0.903806 0.749999 Br\n0.575429 0.424327 0.753913 Br\n0.754157 0.575428 0.753913 Br\n0.424327 0.754158 0.753913 Br\n0.666135 0.155703 0.996212 Br\n0.155703 0.174376 0.996212 Br\n0.174376 0.666134 0.996212 Br\n0.000000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 C\n0.500000 0.000000 0.000000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.500000 0.000000 Cs\n0.000000 0.000000 0.500000 Cs\n0.500000 0.000000 0.500000 Cs\n0.000000 0.500000 0.500000 Cs\n0.171522 0.043896 0.108004 Zr\n0.892585 0.171523 0.108004 Zr\n0.043895 0.892586 0.108004 Zr\n0.456104 0.328477 0.391996 Zr\n0.607414 0.456105 0.391996 Zr\n0.328477 0.607414 0.391996 Zr\n0.671524 0.392586 0.608004 Zr\n0.392587 0.543895 0.608004 Zr\n0.543895 0.671523 0.608004 Zr\n0.956106 0.107414 0.891996 Zr\n0.107414 0.828478 0.891996 Zr\n0.828477 0.956104 0.891996 Zr\n",
"nsites": 50,
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"elements": [
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"C",
"Cs",
"Zr"
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"density": 3.8328367172624747,
"density_atomic": 0.02675687407034907,
"volume": 1868.6786755635278,
"volume_molar": 22.506892038907875,
"formula_full": "Cs6 Zr12 C2 Br30",
"formula_reduced": "Cs3Zr6CBr15",
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"spacegroup": 167
},
{
"id": "oqmd-36143",
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