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{
"id": "jvasp-49180",
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"structure_string": "Ca4 Sb4 O14\n1.0\n6.350860 0.000000 3.666670\n2.116953 5.987648 3.666670\n0.000000 0.000000 7.333341\nCa Sb O\n4 4 14\ndirect\n0.500000 -0.000000 0.500000 Ca\n-0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n-0.000000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.500000 -0.000000 -0.000000 Sb\n0.360396 0.889604 0.360397 O\n0.889604 0.360397 0.889604 O\n0.889604 0.360397 0.360397 O\n0.125000 0.125000 0.125000 O\n0.639604 0.110396 0.110396 O\n0.110396 0.639604 0.110396 O\n0.110396 0.110396 0.639604 O\n0.639604 0.639604 0.110396 O\n0.639604 0.110396 0.639604 O\n0.360396 0.889604 0.889604 O\n0.110396 0.639604 0.639604 O\n0.875000 0.875000 0.875000 O\n0.889604 0.889604 0.360397 O\n0.360397 0.360397 0.889604 O\n",
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{
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"structure_string": "Ca4 Sb4 Pt4\n1.0\n4.628154 -0.000000 0.000000\n0.000000 7.359112 0.000000\n0.000000 0.000000 7.978440\nCa Sb Pt\n4 4 4\ndirect\n0.749999 0.992818 0.301568 Ca\n0.250000 0.007182 0.698432 Ca\n0.749999 0.492818 0.198432 Ca\n0.250000 0.507182 0.801568 Ca\n0.749999 0.312066 0.590560 Sb\n0.250000 0.187934 0.090560 Sb\n0.250000 0.687934 0.409440 Sb\n0.749999 0.812066 0.909440 Sb\n0.250000 0.800090 0.084958 Pt\n0.250000 0.300090 0.415042 Pt\n0.749999 0.699910 0.584958 Pt\n0.749999 0.199910 0.915042 Pt\n",
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{
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"updated_at": "2022-09-04T14:37:29.273290Z",
"structure_string": "Ca4 Sb6 O16\n1.0\n3.380397 -5.855020 0.000000\n3.380397 5.855020 0.000000\n-0.000000 -0.000000 10.107624\nCa Sb O\n4 6 16\ndirect\n0.666667 0.333333 0.968631 Ca\n0.333333 0.666667 0.468631 Ca\n0.666667 0.333333 0.607122 Ca\n0.333333 0.666667 0.107122 Ca\n0.165160 0.330320 0.755715 Sb\n0.834841 0.165160 0.255715 Sb\n0.330320 0.165160 0.255715 Sb\n0.834841 0.669681 0.255715 Sb\n0.669681 0.834841 0.755715 Sb\n0.165160 0.834841 0.755715 Sb\n0.474896 0.525105 0.637298 O\n0.949792 0.474896 0.137298 O\n0.333333 0.666667 0.872322 O\n0.000000 0.000000 0.153135 O\n0.000000 0.000000 0.653135 O\n0.525105 0.474896 0.137298 O\n0.050209 0.525105 0.637298 O\n0.164641 0.835360 0.342083 O\n0.164640 0.329281 0.342083 O\n0.329281 0.164640 0.842083 O\n0.835360 0.164641 0.842083 O\n0.474896 0.949792 0.637298 O\n0.670720 0.835360 0.342083 O\n0.835360 0.670720 0.842083 O\n0.525105 0.050209 0.137298 O\n0.666667 0.333333 0.372322 O\n",
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"formula_full": "Ca4 Sb6 O16",
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{
"id": "jvasp-65042",
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"updated_at": "2022-09-04T14:36:15.102652Z",
"structure_string": "Ca4 Sc1 Be1\n1.0\n0.000000 4.622274 4.622274\n4.622274 0.000000 4.622274\n4.622274 4.622274 0.000000\nCa Sc Be\n4 1 1\ndirect\n0.125756 0.624747 0.624747 Ca\n0.624747 0.624747 0.624747 Ca\n0.624747 0.125756 0.624747 Ca\n0.624747 0.624747 0.125756 Ca\n0.250000 0.250000 0.250000 Sc\n0.000000 0.000000 0.000000 Be\n",
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"formula_full": "Ca4 Sc1 Be1",
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{
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"created_at": "2022-09-04T14:36:30.993473Z",
"updated_at": "2022-09-04T14:36:30.993503Z",
"structure_string": "Ca4 Sc8 O16\n1.0\n3.151166 0.000000 0.000000\n-0.000000 9.475965 0.000000\n0.000000 0.000000 11.144598\nCa Sc O\n4 8 16\ndirect\n0.750001 0.755481 0.652874 Ca\n0.250000 0.244519 0.347126 Ca\n0.750001 0.255481 0.847126 Ca\n0.250000 0.744519 0.152874 Ca\n0.250000 0.070674 0.112205 Sc\n0.750001 0.929327 0.887795 Sc\n0.750001 0.429327 0.612205 Sc\n0.250000 0.570674 0.387795 Sc\n0.250000 0.580193 0.893022 Sc\n0.750001 0.919807 0.393022 Sc\n0.250000 0.080193 0.606979 Sc\n0.750001 0.419807 0.106979 Sc\n0.250000 0.375958 0.975947 O\n0.250000 0.792100 0.827697 O\n0.750001 0.207901 0.172303 O\n0.750001 0.124042 0.475947 O\n0.250000 0.875958 0.524053 O\n0.750001 0.624043 0.024053 O\n0.750001 0.521817 0.783906 O\n0.750001 0.919833 0.075828 O\n0.750001 0.021816 0.716095 O\n0.250000 0.978184 0.283906 O\n0.750001 0.419833 0.424172 O\n0.250000 0.580168 0.575828 O\n0.750001 0.707901 0.327697 O\n0.250000 0.080168 0.924172 O\n0.250000 0.478184 0.216095 O\n0.250000 0.292100 0.672303 O\n",
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{
"id": "jvasp-98203",
"created_at": "2022-09-04T14:36:22.210225Z",
"updated_at": "2022-09-04T14:36:22.210246Z",
"structure_string": "Ca4 Sc8 S16\n1.0\n3.729555 -0.000000 0.000000\n0.000000 11.517372 0.000000\n0.000000 0.000000 13.482402\nCa Sc S\n4 8 16\ndirect\n0.250000 0.739625 0.832728 Ca\n0.749999 0.260375 0.167272 Ca\n0.250000 0.239625 0.667272 Ca\n0.749999 0.760375 0.332728 Ca\n0.250000 0.057601 0.888178 Sc\n0.250000 0.557601 0.611821 Sc\n0.749999 0.442399 0.388178 Sc\n0.749999 0.414297 0.903603 Sc\n0.250000 0.585703 0.096396 Sc\n0.749999 0.914297 0.596396 Sc\n0.250000 0.085703 0.403603 Sc\n0.749999 0.942399 0.111822 Sc\n0.250000 0.297689 0.330833 S\n0.749999 0.702311 0.669167 S\n0.250000 0.092479 0.075114 S\n0.749999 0.126339 0.533325 S\n0.250000 0.873661 0.466675 S\n0.749999 0.626339 0.966675 S\n0.250000 0.373661 0.033325 S\n0.749999 0.532630 0.215018 S\n0.250000 0.467370 0.784982 S\n0.749999 0.032630 0.284982 S\n0.250000 0.967370 0.715018 S\n0.749999 0.407521 0.575114 S\n0.250000 0.592479 0.424886 S\n0.749999 0.907521 0.924886 S\n0.749999 0.202311 0.830833 S\n0.250000 0.797689 0.169167 S\n",
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"volume": 579.1321601240562,
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"formula_full": "Ca4 Sc8 S16",
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{
"id": "jvasp-24935",
"created_at": "2022-09-04T14:37:54.313257Z",
"updated_at": "2022-09-04T14:37:54.313281Z",
"structure_string": "Ca4 Se4 O12\n1.0\n0.000000 6.407989 0.008098\n6.820652 0.000000 0.000000\n0.000000 -4.889954 -6.568295\nCa Se O\n4 4 12\ndirect\n0.148360 0.126499 0.875221 Ca\n0.148360 0.373501 0.375221 Ca\n0.851641 0.626499 0.624779 Ca\n0.851641 0.873501 0.124779 Ca\n0.357381 0.662539 0.095517 Se\n0.357381 0.837460 0.595518 Se\n0.642620 0.162539 0.404483 Se\n0.642620 0.337460 0.904483 Se\n0.081825 0.687779 0.478457 O\n0.786404 0.529954 0.073142 O\n0.918176 0.187779 0.021543 O\n0.213596 0.029954 0.426858 O\n0.598276 0.419444 0.686227 O\n0.598275 0.080556 0.186226 O\n0.401726 0.919443 0.813774 O\n0.918176 0.312221 0.521543 O\n0.081825 0.812220 0.978458 O\n0.401725 0.580556 0.313774 O\n0.786405 0.970045 0.573143 O\n0.213597 0.470045 0.926858 O\n",
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"formula_full": "Ca4 Se4 O12",
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{
"id": "jvasp-50926",
"created_at": "2022-09-04T14:37:29.378849Z",
"updated_at": "2022-09-04T14:37:29.378866Z",
"structure_string": "Ca4 Se4 O12\n1.0\n5.419031 0.000000 0.000000\n0.000000 6.404750 0.000000\n0.000000 0.000000 8.370276\nCa Se O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.015560 0.024063 0.750000 Se\n0.484440 0.524063 0.750000 Se\n0.515559 0.475937 0.250000 Se\n0.984440 0.975937 0.250000 Se\n0.869591 0.828759 0.091399 O\n0.630409 0.328759 0.408601 O\n0.630409 0.328759 0.091399 O\n0.702640 0.081574 0.750000 O\n0.297360 0.918426 0.250000 O\n0.130409 0.171241 0.591400 O\n0.369591 0.671241 0.591400 O\n0.130409 0.171241 0.908601 O\n0.869591 0.828759 0.408601 O\n0.202640 0.418426 0.250000 O\n0.369591 0.671241 0.908601 O\n0.797359 0.581574 0.750000 O\n",
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{
"id": "jvasp-96470",
"created_at": "2022-09-04T14:35:52.901473Z",
"updated_at": "2022-09-04T14:35:52.901498Z",
"structure_string": "Ca4 Se6 O16\n1.0\n5.511787 0.031172 -0.583800\n-1.015970 8.071834 -0.303162\n-0.019035 0.052960 8.758125\nCa Se O\n4 6 16\ndirect\n0.757855 0.042972 0.651628 Ca\n0.242145 0.957027 0.348372 Ca\n0.712009 0.841838 0.041464 Ca\n0.287991 0.158161 0.958536 Ca\n0.729823 0.670768 0.425007 Se\n0.773850 0.445063 0.819973 Se\n0.226149 0.554936 0.180027 Se\n0.180259 0.801083 0.764316 Se\n0.819741 0.198917 0.235684 Se\n0.270177 0.329231 0.574993 Se\n0.007760 0.085220 0.138727 O\n0.992239 0.914779 0.861272 O\n0.544516 0.076915 0.179337 O\n0.551568 0.814222 0.478930 O\n0.086064 0.863425 0.584090 O\n0.253548 0.429264 0.030285 O\n0.746452 0.570735 0.969714 O\n0.318528 0.750489 0.129943 O\n0.681472 0.249511 0.870057 O\n0.507490 0.513789 0.313180 O\n0.492509 0.486210 0.686819 O\n0.125013 0.238048 0.718033 O\n0.874986 0.761952 0.281967 O\n0.448432 0.185777 0.521070 O\n0.913936 0.136574 0.415909 O\n0.455484 0.923083 0.820663 O\n",
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"formula_full": "Ca4 Se6 O16",
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"spacegroup": 2
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{
"id": "jvasp-87990",
"created_at": "2022-09-04T14:36:12.047315Z",
"updated_at": "2022-09-04T14:36:12.047335Z",
"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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"formula_full": "Ca4 Si10 N16",
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{
"id": "jvasp-52189",
"created_at": "2022-09-04T14:37:05.253220Z",
"updated_at": "2022-09-04T14:37:05.253240Z",
"structure_string": "Ca4 Si2 B4 O14\n1.0\n7.150898 0.000000 0.000000\n-0.000000 7.150898 -0.000000\n0.000000 0.000000 4.824959\nCa Si B O\n4 2 4 14\ndirect\n0.339697 0.160303 0.510237 Ca\n0.839697 0.339697 0.489763 Ca\n0.160303 0.660304 0.489763 Ca\n0.660304 0.839697 0.510237 Ca\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.632756 0.132755 0.038693 B\n0.132755 0.367245 0.961307 B\n0.867245 0.632756 0.961307 B\n0.367245 0.867245 0.038693 B\n0.921290 0.823152 0.811740 O\n0.421289 0.676849 0.188260 O\n0.855870 0.644131 0.248466 O\n0.676849 0.578711 0.811740 O\n0.000000 0.500000 0.841483 O\n0.323152 0.421289 0.811740 O\n0.823152 0.078711 0.188260 O\n0.578711 0.323152 0.188260 O\n0.078711 0.176849 0.811740 O\n0.644131 0.144131 0.751535 O\n0.355869 0.855870 0.751535 O\n0.500000 0.000000 0.158517 O\n0.144131 0.355869 0.248466 O\n0.176849 0.921290 0.188260 O\n",
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{
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"created_at": "2022-09-04T14:36:32.920832Z",
"updated_at": "2022-09-04T14:36:32.920854Z",
"structure_string": "Ca4 Si2 Ir4\n1.0\n5.618137 0.047739 0.891781\n2.592117 4.984643 0.891781\n0.042499 0.026049 7.330265\nCa Si Ir\n4 2 4\ndirect\n0.721916 0.986944 0.139132 Ca\n0.013055 0.278085 0.360868 Ca\n0.278085 0.013055 0.860869 Ca\n0.986946 0.721915 0.639132 Ca\n0.570899 0.429102 0.750000 Si\n0.429103 0.570898 0.250000 Si\n0.777004 0.489495 0.989714 Ir\n0.510506 0.222997 0.510286 Ir\n0.222998 0.510505 0.010286 Ir\n0.489496 0.777003 0.489714 Ir\n",
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"density_atomic": 0.04899193216988818,
"volume": 204.11524014450447,
"volume_molar": 12.292107074114085,
"formula_full": "Ca4 Si2 Ir4",
"formula_reduced": "Ca2SiIr2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.289968328,
"spacegroup": 15
}
]
}