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{
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"structure_string": "Sb16 Pt4 C16 O16 F88\n1.0\n10.013095 0.000000 0.000000\n0.000000 13.051790 0.000000\n0.000000 4.275289 17.782371\nSb Pt C O F\n16 4 16 16 88\ndirect\n0.254060 0.947194 0.331183 Sb\n0.258707 0.068051 0.515097 Sb\n0.754060 0.052806 0.168817 Sb\n0.745355 0.621610 0.867435 Sb\n0.758707 0.931949 0.984903 Sb\n0.740792 0.510638 0.176436 Sb\n0.759208 0.510638 0.676436 Sb\n0.741293 0.931949 0.484903 Sb\n0.254645 0.378390 0.132565 Sb\n0.241293 0.068051 0.015097 Sb\n0.245355 0.378390 0.632565 Sb\n0.245940 0.947194 0.831183 Sb\n0.240792 0.489362 0.323564 Sb\n0.745940 0.052806 0.668817 Sb\n0.259208 0.489362 0.823564 Sb\n0.754645 0.621610 0.367435 Sb\n0.741405 0.271628 0.410310 Pt\n0.241405 0.728372 0.089690 Pt\n0.758595 0.271628 0.910310 Pt\n0.258595 0.728372 0.589690 Pt\n0.408387 0.764782 0.650048 C\n0.388021 0.679893 0.522979 C\n0.622462 0.224809 0.846124 C\n0.386401 0.695679 0.025085 C\n0.122462 0.775191 0.653876 C\n0.611979 0.320107 0.477021 C\n0.113599 0.695679 0.525085 C\n0.877538 0.224809 0.346124 C\n0.591613 0.235218 0.349952 C\n0.888021 0.320107 0.977021 C\n0.377538 0.775191 0.153876 C\n0.091613 0.764782 0.150048 C\n0.908387 0.235218 0.849952 C\n0.886401 0.304321 0.474915 C\n0.613599 0.304321 0.974915 C\n0.111979 0.679893 0.022979 C\n0.033643 0.679347 0.485548 O\n0.996675 0.213282 0.818073 O\n0.040928 0.802164 0.687980 O\n0.533643 0.320653 0.014452 O\n0.466357 0.679347 0.985548 O\n0.543137 0.347974 0.517509 O\n0.956863 0.347974 0.017509 O\n0.503325 0.213282 0.318073 O\n0.043137 0.652026 0.982491 O\n0.459072 0.802164 0.187980 O\n0.496675 0.786718 0.681927 O\n0.456863 0.652026 0.482491 O\n0.003325 0.786718 0.181927 O\n0.966357 0.320653 0.514452 O\n0.959072 0.197836 0.312020 O\n0.540928 0.197836 0.812020 O\n0.879321 0.513509 0.889497 F\n0.366742 0.953809 0.034641 F\n0.620679 0.513509 0.389497 F\n0.397331 0.285127 0.167697 F\n0.732927 0.181159 0.591204 F\n0.377775 0.396763 0.371463 F\n0.441181 0.941638 0.317901 F\n0.122225 0.396763 0.871463 F\n0.897331 0.714873 0.332303 F\n0.102669 0.285127 0.667697 F\n0.251367 0.353185 0.534777 F\n0.120679 0.486491 0.110503 F\n0.748633 0.646815 0.465223 F\n0.558819 0.058362 0.682099 F\n0.261886 0.409604 0.239069 F\n0.926858 0.044911 0.640382 F\n0.738114 0.590396 0.760931 F\n0.282601 0.873978 0.754462 F\n0.073142 0.955089 0.359618 F\n0.888651 0.034087 0.938391 F\n0.109687 0.573775 0.261346 F\n0.609687 0.426225 0.238654 F\n0.279267 0.111286 0.104092 F\n0.379321 0.486491 0.610503 F\n0.388651 0.965913 0.561609 F\n0.622225 0.603237 0.628537 F\n0.879028 0.720626 0.826726 F\n0.720733 0.888714 0.895908 F\n0.803029 0.978991 0.082211 F\n0.779267 0.888714 0.395908 F\n0.380573 0.491708 0.103676 F\n0.397511 0.168271 0.482373 F\n0.369457 0.158693 0.956118 F\n0.877775 0.603237 0.128537 F\n0.130543 0.158693 0.456118 F\n0.111349 0.965913 0.061609 F\n0.245738 0.085026 0.269804 F\n0.238114 0.409604 0.739069 F\n0.129250 0.585168 0.769935 F\n0.274446 0.560341 0.902752 F\n0.696971 0.978991 0.582211 F\n0.761886 0.590396 0.260931 F\n0.196971 0.021009 0.917789 F\n0.120972 0.279374 0.173274 F\n0.725554 0.439659 0.097248 F\n0.602489 0.831729 0.517627 F\n0.745738 0.914974 0.230196 F\n0.058819 0.941638 0.817901 F\n0.426858 0.955089 0.859618 F\n0.866742 0.046191 0.465359 F\n0.119427 0.491708 0.603676 F\n0.891055 0.613875 0.637719 F\n0.869457 0.841307 0.543882 F\n0.941181 0.058362 0.182099 F\n0.108945 0.386125 0.362281 F\n0.248633 0.353185 0.034777 F\n0.611349 0.034087 0.438391 F\n0.102489 0.168271 0.982373 F\n0.774446 0.439659 0.597248 F\n0.391055 0.386125 0.862281 F\n0.303029 0.021009 0.417789 F\n0.870750 0.414832 0.230065 F\n0.220733 0.111286 0.604092 F\n0.608945 0.613875 0.137719 F\n0.717399 0.126022 0.245538 F\n0.619427 0.508292 0.896324 F\n0.751367 0.646815 0.965223 F\n0.390313 0.573775 0.761346 F\n0.890313 0.426225 0.738654 F\n0.767073 0.181159 0.091204 F\n0.629250 0.414832 0.730065 F\n0.633258 0.046191 0.965359 F\n0.254262 0.085026 0.769805 F\n0.133258 0.953809 0.534641 F\n0.573142 0.044911 0.140382 F\n0.232927 0.818841 0.908796 F\n0.630543 0.841307 0.043882 F\n0.620972 0.720626 0.326726 F\n0.379028 0.279374 0.673274 F\n0.267073 0.818841 0.408796 F\n0.217399 0.873978 0.254462 F\n0.880573 0.508292 0.396324 F\n0.782601 0.126022 0.745538 F\n0.754262 0.914974 0.730195 F\n0.225554 0.560341 0.402752 F\n0.370750 0.585168 0.269935 F\n0.897511 0.831729 0.017627 F\n0.602669 0.714873 0.832303 F\n",
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"elements": [
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"C",
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],
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"density": 3.4644152889997883,
"density_atomic": 0.060242079482349734,
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"volume_molar": 9.996568531078715,
"formula_full": "Sb16 Pt4 C16 O16 F88",
"formula_reduced": "Sb4PtC4(O2F11)2",
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"updated_at": "2021-11-28T01:36:11.266000Z",
"spacegroup": 14
},
{
"id": "mp-1198900",
"created_at": "2022-09-04T14:44:24.787365Z",
"structure_string": "Cd4 Sb20 O4 F112\n1.0\n12.783749 0.000000 0.000000\n0.000000 10.231649 0.000000\n0.000000 2.666872 18.411364\nCd Sb O F\n4 20 4 112\ndirect\n0.643048 0.695072 0.260438 Cd\n0.143048 0.804928 0.739562 Cd\n0.356952 0.304928 0.739562 Cd\n0.856952 0.195072 0.260438 Cd\n0.719226 0.473784 0.096263 Sb\n0.219226 0.026216 0.903737 Sb\n0.280774 0.526216 0.903737 Sb\n0.780774 0.973784 0.096263 Sb\n0.759832 0.403528 0.430405 Sb\n0.259832 0.096472 0.569595 Sb\n0.240168 0.596472 0.569595 Sb\n0.740168 0.903528 0.430405 Sb\n0.368841 0.741740 0.138975 Sb\n0.868841 0.758260 0.861025 Sb\n0.631159 0.258260 0.861025 Sb\n0.131159 0.241740 0.138975 Sb\n0.397888 0.559311 0.338459 Sb\n0.897888 0.940689 0.661541 Sb\n0.602112 0.440689 0.661541 Sb\n0.102112 0.059311 0.338459 Sb\n0.963354 0.589916 0.292008 Sb\n0.463354 0.910084 0.707992 Sb\n0.036646 0.410084 0.707992 Sb\n0.536646 0.089916 0.292008 Sb\n0.951569 0.325864 0.938164 O\n0.451569 0.174136 0.061836 O\n0.048431 0.674136 0.061836 O\n0.548431 0.825864 0.938164 O\n0.359068 0.913780 0.165122 F\n0.859068 0.586220 0.834878 F\n0.640932 0.086220 0.834878 F\n0.140932 0.413780 0.165122 F\n0.830935 0.674312 0.264807 F\n0.330935 0.825688 0.735193 F\n0.169065 0.325688 0.735193 F\n0.669065 0.174312 0.264807 F\n0.642172 0.303485 0.463649 F\n0.142172 0.196515 0.536351 F\n0.357828 0.696515 0.536351 F\n0.857828 0.803485 0.463649 F\n0.380944 0.563903 0.125010 F\n0.880944 0.936097 0.874990 F\n0.619056 0.436097 0.874990 F\n0.119056 0.063903 0.125010 F\n0.673912 0.534627 0.186007 F\n0.173912 0.965373 0.813993 F\n0.326088 0.465373 0.813993 F\n0.826088 0.034627 0.186007 F\n0.685983 0.504765 0.349823 F\n0.185983 0.995235 0.650177 F\n0.314017 0.495235 0.650177 F\n0.814017 0.004765 0.349823 F\n0.593953 0.372958 0.095012 F\n0.093953 0.127042 0.904988 F\n0.406047 0.627042 0.904988 F\n0.906047 0.872958 0.095012 F\n0.887944 0.511052 0.385759 F\n0.387944 0.988948 0.614241 F\n0.112056 0.488948 0.614241 F\n0.612056 0.011052 0.385759 F\n0.845416 0.571353 0.102358 F\n0.345416 0.928647 0.897642 F\n0.154584 0.428647 0.897642 F\n0.654584 0.071353 0.102358 F\n0.770832 0.407129 0.011809 F\n0.270832 0.092871 0.988191 F\n0.229168 0.592871 0.988191 F\n0.729168 0.907129 0.011809 F\n0.025289 0.664439 0.202237 F\n0.525289 0.835561 0.797763 F\n0.974711 0.335561 0.797763 F\n0.474711 0.164439 0.202237 F\n0.781895 0.324223 0.157659 F\n0.281895 0.175777 0.842341 F\n0.218105 0.675777 0.842341 F\n0.718105 0.824223 0.157659 F\n0.996480 0.731841 0.341755 F\n0.496480 0.768159 0.658245 F\n0.003520 0.268159 0.658245 F\n0.503520 0.231841 0.341755 F\n0.080724 0.492173 0.328429 F\n0.580724 0.007827 0.671571 F\n0.919276 0.507827 0.671571 F\n0.419276 0.992173 0.328429 F\n0.909691 0.438328 0.253603 F\n0.409691 0.061672 0.746397 F\n0.090309 0.561672 0.746397 F\n0.590309 0.938328 0.253603 F\n0.513192 0.739631 0.170985 F\n0.013192 0.760369 0.829015 F\n0.486808 0.260369 0.829015 F\n0.986808 0.239631 0.170985 F\n0.497838 0.504460 0.271746 F\n0.997838 0.995540 0.728254 F\n0.502162 0.495540 0.728254 F\n0.002162 0.004460 0.271746 F\n0.458907 0.468994 0.423022 F\n0.958907 0.031006 0.576978 F\n0.541093 0.531006 0.576978 F\n0.041093 0.968994 0.423022 F\n0.298700 0.655163 0.384188 F\n0.798700 0.844837 0.615812 F\n0.701300 0.344837 0.615812 F\n0.201300 0.155163 0.384188 F\n0.221842 0.743124 0.120936 F\n0.721842 0.756876 0.879064 F\n0.778158 0.256876 0.879064 F\n0.278158 0.243124 0.120936 F\n0.859033 0.317768 0.495439 F\n0.359033 0.182232 0.504561 F\n0.140967 0.682232 0.504561 F\n0.640967 0.817768 0.495439 F\n0.794271 0.284003 0.361777 F\n0.294271 0.215997 0.638223 F\n0.205729 0.715997 0.638223 F\n0.705729 0.784003 0.361777 F\n0.496206 0.707028 0.334928 F\n0.996206 0.792972 0.665072 F\n0.503794 0.292972 0.665072 F\n0.003794 0.207028 0.334928 F\n0.334746 0.673383 0.244738 F\n0.834746 0.826617 0.755262 F\n0.665254 0.326617 0.755262 F\n0.165254 0.173383 0.244738 F\n0.652396 0.621753 0.041177 F\n0.152396 0.878247 0.958823 F\n0.347604 0.378247 0.958823 F\n0.847604 0.121753 0.041177 F\n0.740670 0.544814 0.483948 F\n0.240670 0.955186 0.516052 F\n0.259330 0.455186 0.516052 F\n0.759330 0.044814 0.483948 F\n0.304102 0.426808 0.319486 F\n0.804102 0.073192 0.680514 F\n0.695898 0.573192 0.680514 F\n0.195898 0.926808 0.319486 F\n0.410147 0.809994 0.041913 F\n0.910147 0.690006 0.958087 F\n0.589853 0.190006 0.958087 F\n0.089853 0.309994 0.041913 F\n",
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],
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"density": 3.5005604309751326,
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"volume": 2408.1849191011443,
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"formula_full": "Cd4 Sb20 O4 F112",
"formula_reduced": "CdSb5OF28",
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"energy": -663.2716096199999,
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},
{
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"created_at": "2022-09-04T14:40:22.154807Z",
"structure_string": "Co4 H64 C16 N28 O28\n1.0\n9.756396 0.000000 0.000000\n0.000000 9.264874 0.000000\n0.000000 3.799646 13.519415\nCo H C N O\n4 64 16 28 28\ndirect\n0.240288 0.254393 0.370191 Co\n0.740288 0.745607 0.129809 Co\n0.759712 0.745607 0.629809 Co\n0.259712 0.254393 0.870191 Co\n0.409676 0.335277 0.475194 H\n0.909676 0.664723 0.024806 H\n0.590324 0.664723 0.524806 H\n0.090324 0.335277 0.975194 H\n0.463683 0.393750 0.360156 H\n0.963683 0.606250 0.139844 H\n0.536317 0.606250 0.639844 H\n0.036317 0.393750 0.860156 H\n0.374564 0.599271 0.439771 H\n0.874564 0.400729 0.060229 H\n0.625436 0.400729 0.560229 H\n0.125436 0.599271 0.939771 H\n0.320764 0.601652 0.317723 H\n0.820764 0.398348 0.182277 H\n0.679236 0.398348 0.682277 H\n0.179236 0.601652 0.817723 H\n0.166410 0.458987 0.511111 H\n0.666410 0.541013 0.988889 H\n0.833590 0.541013 0.488889 H\n0.333590 0.458987 0.011111 H\n0.112827 0.618411 0.415315 H\n0.612827 0.381589 0.084685 H\n0.887173 0.381589 0.584685 H\n0.387173 0.618411 0.915315 H\n0.018976 0.360235 0.414092 H\n0.518976 0.639765 0.085908 H\n0.981024 0.639765 0.585908 H\n0.481024 0.360235 0.914092 H\n0.078654 0.468351 0.309336 H\n0.578654 0.531649 0.190664 H\n0.921346 0.531649 0.690664 H\n0.421346 0.468351 0.809336 H\n0.402151 0.044287 0.432880 H\n0.902151 0.955713 0.067120 H\n0.597849 0.955713 0.567120 H\n0.097849 0.044287 0.932880 H\n0.464413 0.154718 0.328701 H\n0.964413 0.845282 0.171299 H\n0.535587 0.845282 0.671299 H\n0.035587 0.154718 0.828701 H\n0.373056 0.892242 0.326316 H\n0.873056 0.107758 0.173684 H\n0.626944 0.107758 0.673684 H\n0.126944 0.892242 0.826316 H\n0.324019 0.050506 0.228713 H\n0.824019 0.949494 0.271287 H\n0.675981 0.949494 0.771287 H\n0.175981 0.050506 0.728713 H\n0.162862 0.904606 0.418404 H\n0.662862 0.095394 0.081596 H\n0.837138 0.095394 0.581596 H\n0.337138 0.904606 0.918404 H\n0.112773 0.911755 0.295504 H\n0.612773 0.088245 0.204496 H\n0.887227 0.088245 0.704496 H\n0.387227 0.911755 0.795504 H\n0.020065 0.104829 0.382210 H\n0.520065 0.895171 0.117790 H\n0.979935 0.895171 0.617790 H\n0.479935 0.104829 0.882210 H\n0.070078 0.171912 0.266048 H\n0.570078 0.828088 0.233952 H\n0.929922 0.828088 0.733952 H\n0.429922 0.171912 0.766048 H\n0.317613 0.537368 0.395936 C\n0.817613 0.462632 0.104064 C\n0.682387 0.462632 0.604064 C\n0.182387 0.537368 0.895936 C\n0.170075 0.512403 0.431153 C\n0.670075 0.487597 0.068847 C\n0.829925 0.487597 0.568847 C\n0.329925 0.512403 0.931153 C\n0.316498 0.998760 0.308718 C\n0.816498 0.001240 0.191282 C\n0.683502 0.001240 0.691282 C\n0.183502 0.998760 0.808718 C\n0.168054 0.971852 0.341180 C\n0.668054 0.028148 0.158820 C\n0.831946 0.028148 0.658820 C\n0.331946 0.971852 0.841180 C\n0.261080 0.350879 0.229551 N\n0.761080 0.649121 0.270449 N\n0.738920 0.649121 0.770449 N\n0.238920 0.350879 0.729551 N\n0.216614 0.156259 0.509938 N\n0.716614 0.843741 0.990062 N\n0.783386 0.843741 0.490062 N\n0.283386 0.156259 0.009938 N\n0.378727 0.387436 0.404297 N\n0.878727 0.612564 0.095703 N\n0.621273 0.612564 0.595703 N\n0.121273 0.387436 0.904297 N\n0.106678 0.408948 0.379360 N\n0.606678 0.591052 0.120640 N\n0.893322 0.591052 0.620640 N\n0.393322 0.408948 0.879360 N\n0.376508 0.102047 0.361876 N\n0.876508 0.897953 0.138124 N\n0.623492 0.897953 0.638124 N\n0.123492 0.102047 0.861876 N\n0.103633 0.119261 0.336102 N\n0.603633 0.880739 0.163898 N\n0.896367 0.880739 0.663898 N\n0.396367 0.119261 0.836102 N\n0.207972 0.755828 0.115580 N\n0.707972 0.244172 0.384420 N\n0.792028 0.244172 0.884420 N\n0.292028 0.755828 0.615580 N\n0.377644 0.376309 0.192204 O\n0.877644 0.623691 0.307796 O\n0.622356 0.623691 0.807796 O\n0.122356 0.376309 0.692204 O\n0.155621 0.384386 0.176873 O\n0.655621 0.615614 0.323127 O\n0.844379 0.615614 0.823127 O\n0.344379 0.384386 0.676873 O\n0.098543 0.129623 0.544556 O\n0.598543 0.870377 0.955444 O\n0.901457 0.870377 0.455444 O\n0.401457 0.129623 0.044556 O\n0.320141 0.120682 0.564034 O\n0.820141 0.879318 0.935966 O\n0.679859 0.879318 0.435966 O\n0.179859 0.120682 0.064034 O\n0.337264 0.751131 0.120017 O\n0.837264 0.248869 0.379983 O\n0.662736 0.248869 0.879983 O\n0.162736 0.751131 0.620017 O\n0.146416 0.790990 0.033127 O\n0.646416 0.209010 0.466873 O\n0.853584 0.209010 0.966873 O\n0.353584 0.790990 0.533127 O\n0.137668 0.724080 0.195534 O\n0.637668 0.275920 0.304466 O\n0.862332 0.275920 0.804466 O\n0.362332 0.724080 0.695534 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O",
"density": 1.8107417285484102,
"density_atomic": 0.11456216152917023,
"volume": 1222.0439814620004,
"volume_molar": 5.256657765196426,
"formula_full": "Co4 H64 C16 N28 O28",
"formula_reduced": "CoH16C4(NO)7",
"formula_anonymous": "AB4C7D7E16",
"energy": -838.9842951200001,
"energy_per_atom": -5.992744965142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -803.08829512,
"band_gap": 2.2303,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.011000Z",
"spacegroup": 14
}
]
}