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{
"id": "oqmd-1339422",
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"updated_at": "2022-09-04T15:46:06.687471Z",
"structure_string": "K26 As6\n1.0\n10.728794 6.194272 3.602405\n-10.728794 6.194272 3.602405\n0.000000 -12.388544 3.602405\nAs K\n6 26\ndirect\n0.419161 0.249999 0.080839 As\n0.080838 0.419161 0.250000 As\n0.250000 0.080838 0.419161 As\n0.750000 0.919161 0.580839 As\n0.919162 0.580838 0.750000 As\n0.580839 0.750000 0.919161 As\n0.500000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.884221 0.788422 0.101353 K\n0.211578 0.898646 0.115779 K\n0.750000 0.376077 0.123923 K\n0.898646 0.115779 0.211579 K\n0.250000 0.250000 0.250000 K\n0.623923 0.876077 0.250000 K\n0.384221 0.601354 0.288421 K\n0.123923 0.750000 0.376077 K\n0.601354 0.288421 0.384221 K\n0.711578 0.615779 0.398646 K\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.288422 0.384221 0.601354 K\n0.398646 0.711578 0.615779 K\n0.876077 0.250000 0.623923 K\n0.615778 0.398646 0.711578 K\n0.750000 0.750000 0.750000 K\n0.376078 0.123923 0.750000 K\n0.101354 0.884221 0.788421 K\n0.250000 0.623923 0.876077 K\n0.788421 0.101353 0.884221 K\n0.115779 0.211578 0.898646 K\n",
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{
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"structure_string": "Ca8 Al16 Se32\n1.0\n0.000000 10.562969 10.651562\n6.381636 0.000000 10.651562\n6.381636 10.562969 0.000000\nAl Ca Se\n16 8 32\ndirect\n0.757806 0.491295 0.014903 Al\n0.261565 0.987974 0.095305 Al\n0.988435 0.262026 0.154695 Al\n0.492194 0.758705 0.235097 Al\n0.095305 0.655157 0.261565 Al\n0.594843 0.154695 0.262026 Al\n0.735996 0.014903 0.491295 Al\n0.235097 0.514004 0.492194 Al\n0.758705 0.492194 0.514004 Al\n0.262026 0.988435 0.594843 Al\n0.987974 0.261565 0.655157 Al\n0.491295 0.757806 0.735996 Al\n0.014903 0.735996 0.757806 Al\n0.514004 0.235097 0.758705 Al\n0.655157 0.095305 0.987974 Al\n0.154695 0.594843 0.988435 Al\n0.000000 0.000000 0.000000 Ca\n0.498337 0.498337 0.001663 Ca\n0.751663 0.751663 0.248337 Ca\n0.250000 0.250000 0.250000 Ca\n0.001663 0.001663 0.498337 Ca\n0.500000 0.500000 0.500000 Ca\n0.750000 0.750000 0.750000 Ca\n0.248337 0.248337 0.751663 Ca\n0.213408 0.711127 0.036586 Se\n0.213414 0.211121 0.036592 Se\n0.712858 0.710375 0.037372 Se\n0.711127 0.213408 0.038879 Se\n0.538873 0.036592 0.211121 Se\n0.537142 0.539625 0.212628 Se\n0.036586 0.038879 0.213408 Se\n0.036592 0.538873 0.213414 Se\n0.782956 0.968795 0.279649 Se\n0.281401 0.970351 0.281205 Se\n0.281205 0.467044 0.281401 Se\n0.778626 0.473449 0.307694 Se\n0.473449 0.778626 0.440231 Se\n0.970351 0.281401 0.467044 Se\n0.942306 0.809769 0.471374 Se\n0.440231 0.307694 0.473449 Se\n0.212628 0.710605 0.537142 Se\n0.211121 0.213414 0.538873 Se\n0.710375 0.712858 0.539395 Se\n0.710605 0.212628 0.539625 Se\n0.539395 0.037372 0.710375 Se\n0.539625 0.537142 0.710605 Se\n0.038879 0.036586 0.711127 Se\n0.037372 0.539395 0.712858 Se\n0.809769 0.942306 0.776551 Se\n0.307694 0.440231 0.778626 Se\n0.279649 0.968599 0.782956 Se\n0.776551 0.471374 0.809769 Se\n0.471374 0.776551 0.942306 Se\n0.968795 0.782956 0.968599 Se\n0.968599 0.279649 0.968795 Se\n0.467044 0.281205 0.970351 Se\n",
"nsites": 56,
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"elements": [
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"Ca",
"Se"
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"spacegroup": 70
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{
"id": "oqmd-667645",
"created_at": "2022-09-04T15:51:43.078220Z",
"updated_at": "2022-09-04T15:51:43.078245Z",
"structure_string": "Hg4 P56 Pb4\n1.0\n13.202895 0.000000 0.000000\n0.000000 9.904381 0.000000\n0.000000 0.000000 10.980497\nHg P Pb\n4 56 4\ndirect\n0.812826 0.750000 0.004808 Hg\n0.312826 0.750000 0.495192 Hg\n0.687174 0.250000 0.504808 Hg\n0.187174 0.250000 0.995192 Hg\n0.427454 0.079137 0.083630 P\n0.427454 0.420863 0.083630 P\n0.418859 0.750000 0.100856 P\n0.864866 0.547077 0.140207 P\n0.864866 0.952923 0.140207 P\n0.333106 0.250000 0.148739 P\n0.029566 0.576397 0.153700 P\n0.029566 0.923603 0.153700 P\n0.031533 0.250000 0.161843 P\n0.326605 0.577068 0.167048 P\n0.326605 0.922932 0.167048 P\n0.566277 0.083419 0.210326 P\n0.566277 0.416581 0.210326 P\n0.556364 0.750000 0.221294 P\n0.056364 0.750000 0.278706 P\n0.066277 0.083419 0.289674 P\n0.066277 0.416581 0.289674 P\n0.826605 0.577068 0.332952 P\n0.826605 0.922932 0.332952 P\n0.531533 0.250000 0.338157 P\n0.529566 0.576397 0.346300 P\n0.529566 0.923603 0.346300 P\n0.833106 0.250000 0.351261 P\n0.364866 0.547077 0.359793 P\n0.364866 0.952923 0.359793 P\n0.918859 0.750000 0.399144 P\n0.927454 0.079137 0.416370 P\n0.927454 0.420863 0.416370 P\n0.072546 0.579137 0.583630 P\n0.072546 0.920863 0.583630 P\n0.081141 0.250000 0.600856 P\n0.635134 0.047077 0.640207 P\n0.635134 0.452923 0.640207 P\n0.166894 0.750000 0.648739 P\n0.470434 0.076397 0.653700 P\n0.470434 0.423603 0.653700 P\n0.468467 0.750000 0.661843 P\n0.173395 0.077068 0.667048 P\n0.173395 0.422932 0.667048 P\n0.933723 0.583419 0.710326 P\n0.933723 0.916581 0.710326 P\n0.943636 0.250000 0.721294 P\n0.443636 0.250000 0.778706 P\n0.433723 0.583419 0.789674 P\n0.433723 0.916581 0.789674 P\n0.673395 0.077068 0.832952 P\n0.673395 0.422932 0.832952 P\n0.968467 0.750000 0.838157 P\n0.970434 0.076397 0.846300 P\n0.970434 0.423603 0.846300 P\n0.666894 0.750000 0.851261 P\n0.135134 0.047077 0.859793 P\n0.135134 0.452923 0.859793 P\n0.581141 0.250000 0.899144 P\n0.572546 0.579137 0.916370 P\n0.572546 0.920863 0.916370 P\n0.826931 0.250000 0.094562 Pb\n0.326931 0.250000 0.405438 Pb\n0.673069 0.750000 0.594562 Pb\n0.173069 0.750000 0.905438 Pb\n",
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"elements": [
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"P",
"Pb"
],
"chemical_system": "Hg-P-Pb",
"density": 3.8922864211131465,
"density_atomic": 0.04457193295254619,
"volume": 1435.8811871169696,
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"formula_full": "Hg4 P56 Pb4",
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"formula_anonymous": "ABC14",
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"spacegroup": 62
},
{
"id": "oqmd-12272",
"created_at": "2022-09-04T14:49:03.987403Z",
"updated_at": "2022-09-04T14:49:03.987426Z",
"structure_string": "Nb8 Br40\n1.0\n12.795995 0.000000 0.000000\n0.000000 18.565388 0.000000\n0.000000 0.000000 6.041760\nBr Nb\n40 8\ndirect\n0.955630 0.750000 0.235109 Br\n0.205632 0.250000 0.235200 Br\n0.717707 0.651035 0.240736 Br\n0.717707 0.848965 0.240736 Br\n0.967840 0.151071 0.240778 Br\n0.967840 0.348929 0.240778 Br\n0.461032 0.554927 0.246536 Br\n0.461032 0.945074 0.246536 Br\n0.711160 0.054867 0.247249 Br\n0.711160 0.445133 0.247249 Br\n0.211160 0.054867 0.252751 Br\n0.211160 0.445133 0.252751 Br\n0.961032 0.554927 0.253464 Br\n0.961032 0.945074 0.253464 Br\n0.467840 0.151071 0.259222 Br\n0.467840 0.348929 0.259222 Br\n0.217707 0.651035 0.259264 Br\n0.217707 0.848965 0.259264 Br\n0.705633 0.250000 0.264799 Br\n0.455630 0.750000 0.264891 Br\n0.544369 0.250000 0.735109 Br\n0.294368 0.750000 0.735200 Br\n0.782292 0.151035 0.740736 Br\n0.782292 0.348965 0.740736 Br\n0.532160 0.651071 0.740778 Br\n0.532160 0.848929 0.740778 Br\n0.038968 0.054926 0.746536 Br\n0.038968 0.445073 0.746536 Br\n0.788841 0.554866 0.747249 Br\n0.788841 0.945133 0.747249 Br\n0.288840 0.554866 0.752751 Br\n0.288840 0.945133 0.752751 Br\n0.538969 0.054926 0.753464 Br\n0.538969 0.445073 0.753464 Br\n0.032160 0.651071 0.759222 Br\n0.032160 0.848929 0.759222 Br\n0.282292 0.151035 0.759264 Br\n0.282292 0.348965 0.759264 Br\n0.794368 0.750000 0.764799 Br\n0.044370 0.250000 0.764893 Br\n0.874994 0.638056 0.000189 Nb\n0.874994 0.861944 0.000189 Nb\n0.374994 0.638056 0.499811 Nb\n0.374994 0.861944 0.499811 Nb\n0.625006 0.138056 0.500189 Nb\n0.625006 0.361944 0.500189 Nb\n0.125006 0.138056 0.999811 Nb\n0.125006 0.361944 0.999811 Nb\n",
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"formula_full": "Nb8 Br40",
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{
"id": "oqmd-108141",
"created_at": "2022-09-04T15:30:54.147310Z",
"updated_at": "2022-09-04T15:30:54.147341Z",
"structure_string": "Ba12 Sn8 S28\n1.0\n11.217469 0.000000 0.030840\n0.000000 6.874014 0.000000\n-3.489415 0.000000 18.603524\nBa S Sn\n12 28 8\ndirect\n0.511835 0.717860 0.109383 Ba\n0.942392 0.763820 0.111508 Ba\n0.255731 0.274975 0.164867 Ba\n0.744269 0.774975 0.335133 Ba\n0.057608 0.263821 0.388492 Ba\n0.488165 0.217860 0.390617 Ba\n0.511835 0.782140 0.609383 Ba\n0.942391 0.736180 0.611508 Ba\n0.255730 0.225026 0.664867 Ba\n0.744269 0.725025 0.835132 Ba\n0.057608 0.236179 0.888492 Ba\n0.488166 0.282139 0.890617 Ba\n0.319326 0.406178 0.011164 S\n0.999083 0.275589 0.059858 S\n0.676861 0.073970 0.068557 S\n0.232876 0.822326 0.117867 S\n0.750331 0.542388 0.193170 S\n0.547974 0.056235 0.231813 S\n0.905352 0.026597 0.246985 S\n0.094648 0.526598 0.253016 S\n0.452026 0.556235 0.268188 S\n0.249669 0.042387 0.306830 S\n0.767124 0.322325 0.382133 S\n0.323139 0.573969 0.431443 S\n0.000918 0.775588 0.440142 S\n0.680674 0.906178 0.488836 S\n0.319325 0.093821 0.511164 S\n0.999083 0.224412 0.559858 S\n0.676861 0.426031 0.568558 S\n0.232875 0.677675 0.617867 S\n0.750331 0.957612 0.693170 S\n0.547974 0.443764 0.731812 S\n0.905353 0.473403 0.746985 S\n0.094647 0.973402 0.753015 S\n0.452027 0.943764 0.768188 S\n0.249669 0.457612 0.806829 S\n0.767124 0.177675 0.882133 S\n0.323139 0.926031 0.931443 S\n0.000918 0.724412 0.940142 S\n0.680674 0.593822 0.988836 S\n0.793947 0.293914 0.003556 Sn\n0.725517 0.198188 0.196436 Sn\n0.274483 0.698189 0.303564 Sn\n0.206053 0.793913 0.496444 Sn\n0.793947 0.206086 0.503556 Sn\n0.725517 0.301812 0.696436 Sn\n0.274483 0.801811 0.803564 Sn\n0.206052 0.706087 0.996444 Sn\n",
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"elements": [
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"formula_full": "Ba12 Sn8 S28",
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"spacegroup": 14
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{
"id": "oqmd-1344737",
"created_at": "2022-09-04T15:46:01.360403Z",
"updated_at": "2022-09-04T15:46:01.360421Z",
"structure_string": "Ba12 Sn8 Se28\n1.0\n11.217511 0.000000 0.000000\n0.000000 6.874014 0.000000\n-3.438256 0.000000 18.613047\nBa Se Sn\n12 28 8\ndirect\n0.011835 0.782140 0.109383 Ba\n0.442392 0.736180 0.111508 Ba\n0.755731 0.225025 0.164867 Ba\n0.244269 0.725025 0.335133 Ba\n0.557608 0.236180 0.388492 Ba\n0.988165 0.282140 0.390617 Ba\n0.011835 0.717860 0.609383 Ba\n0.442392 0.763820 0.611508 Ba\n0.755731 0.274975 0.664867 Ba\n0.244269 0.774975 0.835133 Ba\n0.557608 0.263820 0.888492 Ba\n0.988165 0.217860 0.890617 Ba\n0.819326 0.093822 0.011164 Se\n0.499083 0.224411 0.059858 Se\n0.176861 0.426030 0.068557 Se\n0.732876 0.677674 0.117867 Se\n0.250331 0.957612 0.193170 Se\n0.047974 0.443765 0.231813 Se\n0.405353 0.473403 0.246985 Se\n0.594647 0.973403 0.253015 Se\n0.952026 0.943765 0.268187 Se\n0.749669 0.457612 0.306830 Se\n0.267124 0.177674 0.382133 Se\n0.823139 0.926030 0.431443 Se\n0.500917 0.724411 0.440142 Se\n0.180674 0.593822 0.488836 Se\n0.819326 0.406178 0.511164 Se\n0.499083 0.275589 0.559858 Se\n0.176861 0.073970 0.568557 Se\n0.732876 0.822326 0.617867 Se\n0.250331 0.542388 0.693170 Se\n0.047974 0.056235 0.731813 Se\n0.405353 0.026597 0.746985 Se\n0.594647 0.526597 0.753015 Se\n0.952026 0.556235 0.768187 Se\n0.749669 0.042388 0.806830 Se\n0.267124 0.322326 0.882133 Se\n0.823139 0.573970 0.931443 Se\n0.500917 0.775589 0.940142 Se\n0.180674 0.906178 0.988836 Se\n0.293947 0.206086 0.003556 Sn\n0.225517 0.301812 0.196436 Sn\n0.774483 0.801812 0.303564 Sn\n0.706053 0.706086 0.496444 Sn\n0.293947 0.293914 0.503556 Sn\n0.225517 0.198188 0.696436 Sn\n0.774483 0.698188 0.803564 Sn\n0.706053 0.793914 0.996444 Sn\n",
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"elements": [
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"density": 5.563305156649824,
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"volume": 1435.2395398582337,
"volume_molar": 18.006696944466487,
"formula_full": "Ba12 Sn8 Se28",
"formula_reduced": "Ba3Sn2Se7",
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"spacegroup": 14
},
{
"id": "oqmd-1345479",
"created_at": "2022-09-04T15:46:01.972817Z",
"updated_at": "2022-09-04T15:46:01.972844Z",
"structure_string": "Ba12 Sn8 O28\n1.0\n11.217511 0.000000 0.000000\n0.000000 6.874014 0.000000\n-3.438256 0.000000 18.613047\nBa O Sn\n12 28 8\ndirect\n0.011835 0.782140 0.109383 Ba\n0.442392 0.736180 0.111508 Ba\n0.755731 0.225025 0.164867 Ba\n0.244269 0.725025 0.335133 Ba\n0.557608 0.236180 0.388492 Ba\n0.988165 0.282140 0.390617 Ba\n0.011835 0.717860 0.609383 Ba\n0.442392 0.763820 0.611508 Ba\n0.755731 0.274975 0.664867 Ba\n0.244269 0.774975 0.835133 Ba\n0.557608 0.263820 0.888492 Ba\n0.988165 0.217860 0.890617 Ba\n0.819326 0.093822 0.011164 O\n0.499083 0.224411 0.059858 O\n0.176861 0.426030 0.068557 O\n0.732876 0.677674 0.117867 O\n0.250331 0.957612 0.193170 O\n0.047974 0.443765 0.231813 O\n0.405353 0.473403 0.246985 O\n0.594647 0.973403 0.253015 O\n0.952026 0.943765 0.268187 O\n0.749669 0.457612 0.306830 O\n0.267124 0.177674 0.382133 O\n0.823139 0.926030 0.431443 O\n0.500917 0.724411 0.440142 O\n0.180674 0.593822 0.488836 O\n0.819326 0.406178 0.511164 O\n0.499083 0.275589 0.559858 O\n0.176861 0.073970 0.568557 O\n0.732876 0.822326 0.617867 O\n0.250331 0.542388 0.693170 O\n0.047974 0.056235 0.731813 O\n0.405353 0.026597 0.746985 O\n0.594647 0.526597 0.753015 O\n0.952026 0.556235 0.768187 O\n0.749669 0.042388 0.806830 O\n0.267124 0.322326 0.882133 O\n0.823139 0.573970 0.931443 O\n0.500917 0.775589 0.940142 O\n0.180674 0.906178 0.988836 O\n0.293947 0.206086 0.003556 Sn\n0.225517 0.301812 0.196436 Sn\n0.774483 0.801812 0.303564 Sn\n0.706053 0.706086 0.496444 Sn\n0.293947 0.293914 0.503556 Sn\n0.225517 0.198188 0.696436 Sn\n0.774483 0.698188 0.803564 Sn\n0.706053 0.793914 0.996444 Sn\n",
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"spacegroup": 14
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{
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{
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{
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{
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}