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{
"id": "mp-29827",
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"spacegroup": 62
},
{
"id": "mp-620069",
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"structure_string": "K6 Mo4 Cl18\n1.0\n3.595871 -6.228231 0.000000\n3.595871 6.228231 0.000000\n0.000000 0.000000 17.432802\nK Mo Cl\n6 4 18\ndirect\n0.666667 0.333333 0.433927 K\n0.333333 0.666667 0.566073 K\n0.333333 0.666667 0.933927 K\n0.666667 0.333333 0.066073 K\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.333333 0.666667 0.329675 Mo\n0.666667 0.333333 0.670325 Mo\n0.333333 0.666667 0.170325 Mo\n0.666667 0.333333 0.829675 Mo\n0.541764 0.995910 0.250000 Cl\n0.779756 0.131516 0.907774 Cl\n0.131516 0.351761 0.407774 Cl\n0.351761 0.220244 0.907774 Cl\n0.131516 0.351761 0.092226 Cl\n0.220244 0.868484 0.092226 Cl\n0.004090 0.545854 0.250000 Cl\n0.351761 0.220244 0.592226 Cl\n0.454146 0.458236 0.250000 Cl\n0.779756 0.131516 0.592226 Cl\n0.458236 0.004090 0.750000 Cl\n0.545854 0.541764 0.750000 Cl\n0.995910 0.454146 0.750000 Cl\n0.220244 0.868484 0.407774 Cl\n0.868484 0.648239 0.592226 Cl\n0.648239 0.779756 0.092226 Cl\n0.648239 0.779756 0.407774 Cl\n0.868484 0.648239 0.907774 Cl\n",
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{
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"created_at": "2022-09-04T14:39:17.913771Z",
"structure_string": "Zn24 P16\n1.0\n8.120691 0.000000 0.000000\n0.000000 8.120691 0.000000\n0.000000 0.000000 11.466590\nZn P\n24 16\ndirect\n0.500000 0.717082 0.606249 Zn\n0.782918 0.000000 0.106249 Zn\n0.217082 0.000000 0.106249 Zn\n0.000000 0.782918 0.893751 Zn\n0.000000 0.217082 0.893751 Zn\n0.500000 0.282918 0.606249 Zn\n0.717082 0.500000 0.393751 Zn\n0.282918 0.500000 0.393751 Zn\n0.500000 0.783043 0.885170 Zn\n0.716957 0.000000 0.385170 Zn\n0.283043 0.000000 0.385170 Zn\n0.000000 0.716957 0.614830 Zn\n0.000000 0.283043 0.614830 Zn\n0.500000 0.216957 0.885170 Zn\n0.783043 0.500000 0.114830 Zn\n0.216957 0.500000 0.114830 Zn\n0.500000 0.746795 0.148155 Zn\n0.753205 0.000000 0.648155 Zn\n0.246795 0.000000 0.648155 Zn\n0.000000 0.753205 0.351845 Zn\n0.000000 0.246795 0.351845 Zn\n0.500000 0.253205 0.148155 Zn\n0.746795 0.500000 0.851845 Zn\n0.253205 0.500000 0.851845 Zn\n0.500000 0.500000 0.746106 P\n0.000000 0.000000 0.246106 P\n0.000000 0.000000 0.753894 P\n0.500000 0.500000 0.253894 P\n0.500000 0.000000 0.745801 P\n0.500000 0.000000 0.245801 P\n0.000000 0.500000 0.754199 P\n0.000000 0.500000 0.254199 P\n0.754391 0.754391 0.500000 P\n0.745609 0.254391 0.000000 P\n0.254391 0.745609 0.000000 P\n0.245609 0.245609 0.500000 P\n0.745609 0.745609 0.000000 P\n0.754391 0.245609 0.500000 P\n0.245609 0.754391 0.500000 P\n0.254391 0.254391 0.000000 P\n",
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{
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"structure_string": "Nd2 Cu1 Te2 S2 O14\n1.0\n5.080082 0.000490 1.447209\n-0.433389 7.193780 3.799342\n-0.021011 0.030876 8.402447\nNd Cu Te S O\n2 1 2 2 14\ndirect\n0.925592 0.750155 0.982937 Nd\n0.074408 0.249845 0.017063 Nd\n0.000000 0.000000 0.500000 Cu\n0.488606 0.733551 0.649237 Te\n0.511394 0.266449 0.350763 Te\n0.248710 0.745629 0.256248 S\n0.751290 0.254371 0.743752 S\n0.141041 0.586972 0.247945 O\n0.858959 0.413028 0.752055 O\n0.132627 0.748828 0.434448 O\n0.867373 0.251172 0.565552 O\n0.539246 0.738968 0.222186 O\n0.460754 0.261032 0.777814 O\n0.177061 0.916910 0.097456 O\n0.822939 0.083090 0.902544 O\n0.260670 0.564777 0.883661 O\n0.739330 0.435223 0.116339 O\n0.729268 0.814576 0.735592 O\n0.270732 0.185424 0.264408 O\n0.251353 0.927114 0.652240 O\n0.748647 0.072886 0.347760 O\n",
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"structure_string": "Rb18 O4\n1.0\n14.087193 0.000000 0.000000\n0.000000 8.434793 0.000000\n0.000000 2.932928 11.368609\nRb O\n18 4\ndirect\n0.891027 0.276684 0.457939 Rb\n0.391027 0.723316 0.542061 Rb\n0.108973 0.723316 0.542061 Rb\n0.608973 0.276684 0.457939 Rb\n0.878019 0.059718 0.183941 Rb\n0.378019 0.940282 0.816059 Rb\n0.121981 0.940282 0.816059 Rb\n0.621981 0.059718 0.183941 Rb\n0.750000 0.971125 0.893832 Rb\n0.250000 0.028875 0.106168 Rb\n0.750000 0.852775 0.496927 Rb\n0.250000 0.147225 0.503073 Rb\n0.750000 0.437433 0.153358 Rb\n0.250000 0.562567 0.846642 Rb\n0.609213 0.389134 0.863132 Rb\n0.109213 0.610866 0.136868 Rb\n0.390787 0.610866 0.136868 Rb\n0.890787 0.389134 0.863132 Rb\n0.250000 0.843613 0.656624 O\n0.750000 0.156387 0.343376 O\n0.250000 0.779804 0.997486 O\n0.750000 0.220196 0.002514 O\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "O-Rb",
"density": 1.9697843768162389,
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"volume": 1350.8471898451207,
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"formula_full": "Rb18 O4",
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"spacegroup": 11
},
{
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"created_at": "2022-09-04T14:39:18.873736Z",
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"elements": [
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"density": 9.873541106132032,
"density_atomic": 0.051895548790507166,
"volume": 57.808426154436695,
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"formula_full": "Th1 Fe2",
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"updated_at": "2021-11-28T01:34:40.312000Z",
"spacegroup": 139
},
{
"id": "mp-1199533",
"created_at": "2022-09-04T14:39:18.165666Z",
"structure_string": "Pb14 Br4 O16\n1.0\n-5.993454 -0.031245 0.000000\n3.023780 6.678202 0.000000\n0.000000 0.000000 -20.019475\nPb Br O\n14 4 16\ndirect\n0.361239 0.450202 0.032287 Pb\n0.638761 0.549798 0.532287 Pb\n0.701110 0.146925 0.997915 Pb\n0.298890 0.853075 0.497915 Pb\n0.182257 0.122905 0.870738 Pb\n0.817743 0.877095 0.370738 Pb\n0.867758 0.477218 0.863422 Pb\n0.132242 0.522782 0.363422 Pb\n0.821295 0.342588 0.162578 Pb\n0.178705 0.657412 0.662578 Pb\n0.137347 0.050392 0.156617 Pb\n0.862653 0.949608 0.656617 Pb\n0.482201 0.713523 0.225175 Pb\n0.517799 0.286477 0.725175 Pb\n0.975725 0.711062 0.058259 Br\n0.024275 0.288938 0.558259 Br\n0.531454 0.816731 0.919907 Br\n0.468546 0.183269 0.419907 Br\n0.977056 0.203290 0.075929 O\n0.022944 0.796710 0.575929 O\n0.502972 0.207689 0.077879 O\n0.497028 0.792311 0.577879 O\n0.536786 0.300593 0.935898 O\n0.463214 0.699407 0.435898 O\n0.022417 0.304886 0.935175 O\n0.977583 0.695114 0.435175 O\n0.227758 0.764963 0.285443 O\n0.772242 0.235037 0.785443 O\n0.644545 0.616570 0.302926 O\n0.355455 0.383430 0.802926 O\n0.746984 0.003017 0.197002 O\n0.253016 0.996983 0.697002 O\n0.289886 0.460238 0.163880 O\n0.710114 0.539762 0.663880 O\n",
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"elements": [
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],
"chemical_system": "Br-O-Pb",
"density": 7.221319604211107,
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"volume": 799.3980262571282,
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"formula_full": "Pb14 Br4 O16",
"formula_reduced": "Pb7(BrO4)2",
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"updated_at": "2021-11-28T01:34:41.713000Z",
"spacegroup": 4
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{
"id": "mp-29542",
"created_at": "2022-09-04T14:39:17.900620Z",
"structure_string": "K8 Bi4 O10\n1.0\n5.824401 0.000000 0.000000\n-2.802654 9.332555 0.000000\n-2.601780 -3.757476 8.848892\nK Bi O\n8 4 10\ndirect\n0.399961 0.991380 0.315164 K\n0.600039 0.008620 0.684836 K\n0.372111 0.621844 0.633658 K\n0.627889 0.378156 0.366342 K\n0.610113 0.702321 0.043541 K\n0.389887 0.297679 0.956459 K\n0.877495 0.785289 0.451381 K\n0.122505 0.214711 0.548619 K\n0.863142 0.456971 0.770029 Bi\n0.136858 0.543029 0.229971 Bi\n0.098685 0.884418 0.874103 Bi\n0.901315 0.115582 0.125897 Bi\n0.230654 0.458693 0.801550 O\n0.769346 0.541307 0.198450 O\n0.648259 0.248167 0.579670 O\n0.351741 0.751833 0.420330 O\n0.129011 0.006110 0.734781 O\n0.870989 0.993890 0.265219 O\n0.742818 0.885150 0.891203 O\n0.257182 0.114850 0.108797 O\n0.117798 0.372539 0.330423 O\n0.882202 0.627461 0.669577 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 4.518030341435312,
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"volume": 480.99517562052824,
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"formula_full": "K8 Bi4 O10",
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"updated_at": "2021-11-28T01:34:28.552000Z",
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{
"id": "mp-335",
"created_at": "2022-09-04T14:39:18.498132Z",
"structure_string": "Ba1 Ga4\n1.0\n-2.310546 2.310546 5.446370\n2.310546 -2.310546 5.446370\n2.310546 2.310546 -5.446370\nBa Ga\n1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.621088 0.621088 0.000000 Ga\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Ga\n0.378912 0.378912 0.000000 Ga\n",
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"density": 5.942574394892486,
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]
}