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{
"id": "mp-1112443",
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{
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{
"id": "mp-1205316",
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"structure_string": "Ba2 Ag2 Sb2\n1.0\n2.455585 -4.253198 0.000000\n2.455585 4.253198 0.000000\n0.000000 0.000000 9.386243\nBa Ag Sb\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.250000 Ag\n0.666667 0.333333 0.750000 Ag\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n",
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"spacegroup": 194
},
{
"id": "mp-20032",
"created_at": "2022-09-04T14:40:34.649615Z",
"structure_string": "V2 Pb2 O6\n1.0\n-3.832130 3.832026 -0.000217\n-3.832130 -3.832026 -0.000209\n-3.831854 -0.000005 4.958014\nV Pb O\n2 2 6\ndirect\n0.216191 0.716191 0.567641 V\n0.716191 0.216192 0.567641 V\n0.004181 0.004181 0.991646 Pb\n0.504183 0.504182 0.991646 Pb\n0.386535 0.886533 0.226914 O\n0.886534 0.386534 0.226915 O\n0.403624 0.903623 0.692748 O\n0.903623 0.403624 0.692749 O\n0.903619 0.903620 0.692750 O\n0.403620 0.403622 0.692749 O\n",
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{
"id": "mp-1352074",
"created_at": "2022-09-04T14:40:14.189806Z",
"structure_string": "Mg6 Sb12 O24\n1.0\n6.512899 0.000000 0.000000\n3.231800 6.352231 0.000000\n0.220839 0.170127 16.949404\nMg Sb O\n6 12 24\ndirect\n0.670109 0.159525 0.028933 Mg\n0.440068 0.735182 0.355302 Mg\n0.080018 0.181076 0.166950 Mg\n0.706846 0.228268 0.663831 Mg\n0.563572 0.490972 0.509294 Mg\n0.800876 0.892028 0.829326 Mg\n0.062311 0.752132 0.149542 Sb\n0.037231 0.413975 0.361858 Sb\n0.087843 0.352966 0.002470 Sb\n0.601577 0.675773 0.185638 Sb\n0.513455 0.004723 0.538753 Sb\n0.298994 0.898074 0.727310 Sb\n0.019155 0.994885 0.468119 Sb\n0.798456 0.429186 0.828291 Sb\n0.649071 0.116853 0.297422 Sb\n0.355725 0.320115 0.834144 Sb\n0.975075 0.567589 0.637962 Sb\n0.310181 0.781300 0.951626 Sb\n0.341878 0.257895 0.078637 O\n0.964252 0.393729 0.251621 O\n0.871826 0.297730 0.070596 O\n0.906622 0.870686 0.050316 O\n0.728829 0.488624 0.408096 O\n0.427157 0.585583 0.256562 O\n0.277051 0.010723 0.614741 O\n0.565630 0.882381 0.275460 O\n0.286073 0.716662 0.459050 O\n0.288012 0.877944 0.133860 O\n0.172693 0.093251 0.384375 O\n0.892176 0.025211 0.213882 O\n0.965729 0.090371 0.741360 O\n0.795155 0.875852 0.609235 O\n0.751224 0.473182 0.603951 O\n0.481529 0.064392 0.762255 O\n0.631710 0.184707 0.903644 O\n0.833407 0.935682 0.387547 O\n0.541153 0.422139 0.761597 O\n0.502933 0.275184 0.565792 O\n0.213622 0.086270 0.936035 O\n0.129451 0.755058 0.865566 O\n0.860517 0.626046 0.749734 O\n0.600806 0.716075 0.879318 O\n",
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{
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"created_at": "2022-09-04T14:40:52.460107Z",
"structure_string": "Hg6 Te4 Br4\n1.0\n-4.959805 4.959805 4.959805\n4.959805 -4.959805 4.959805\n4.959805 4.959805 -4.959805\nHg Te Br\n6 4 4\ndirect\n0.936108 0.186108 0.750000 Hg\n0.250000 0.563893 0.313892 Hg\n0.313893 0.250000 0.563892 Hg\n0.750000 0.936108 0.186107 Hg\n0.186107 0.750000 0.936107 Hg\n0.563893 0.313893 0.250000 Hg\n0.500000 0.000000 0.955581 Te\n0.000000 0.955581 0.500000 Te\n0.544419 0.544419 0.544419 Te\n0.955581 0.500000 0.000000 Te\n0.500000 0.000000 0.490298 Br\n0.000000 0.490298 0.500000 Br\n0.490298 0.500000 0.000000 Br\n0.009702 0.009702 0.009702 Br\n",
"nsites": 14,
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"density": 6.9191291393729655,
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"volume": 488.0381785192184,
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"formula_full": "Hg6 Te4 Br4",
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{
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"created_at": "2022-09-04T14:40:07.416140Z",
"structure_string": "H8 Rh4 N8 Cl20 O4\n1.0\n7.083867 0.000000 0.000000\n0.000000 9.600835 0.000000\n0.000000 0.000000 13.732503\nH Rh N Cl O\n8 4 8 20 4\ndirect\n0.544948 0.165362 0.469823 H\n0.955052 0.334638 0.969823 H\n0.455052 0.665362 0.530177 H\n0.044948 0.834638 0.030177 H\n0.455052 0.834638 0.530177 H\n0.044948 0.665362 0.030177 H\n0.544948 0.334638 0.469823 H\n0.955052 0.165362 0.969823 H\n0.300925 0.250000 0.612664 Rh\n0.199075 0.250000 0.112664 Rh\n0.699075 0.750000 0.387336 Rh\n0.800925 0.750000 0.887336 Rh\n0.340459 0.002607 0.856406 N\n0.159541 0.497393 0.356406 N\n0.659541 0.502607 0.143594 N\n0.840459 0.997393 0.643594 N\n0.659541 0.997393 0.143594 N\n0.840459 0.502607 0.643594 N\n0.340459 0.497393 0.856406 N\n0.159541 0.002607 0.356406 N\n0.048492 0.250000 0.507220 Cl\n0.451508 0.250000 0.007220 Cl\n0.951508 0.750000 0.492780 Cl\n0.548492 0.750000 0.992780 Cl\n0.107500 0.250000 0.742912 Cl\n0.392500 0.250000 0.242912 Cl\n0.892500 0.750000 0.257088 Cl\n0.607500 0.750000 0.757088 Cl\n0.566234 0.250000 0.709071 Cl\n0.933766 0.250000 0.209071 Cl\n0.433766 0.750000 0.290929 Cl\n0.066234 0.750000 0.790929 Cl\n0.307984 0.007122 0.608294 Cl\n0.192016 0.492878 0.108294 Cl\n0.692016 0.507122 0.391706 Cl\n0.807984 0.992878 0.891706 Cl\n0.692016 0.992878 0.391706 Cl\n0.807984 0.507122 0.891706 Cl\n0.307984 0.492878 0.608294 Cl\n0.192016 0.007122 0.108294 Cl\n0.470424 0.250000 0.483199 O\n0.029576 0.250000 0.983199 O\n0.529576 0.750000 0.516801 O\n0.970424 0.750000 0.016801 O\n",
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{
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"structure_string": "Cr1 Mo1 O4\n1.0\n0.000000 -3.130970 0.000000\n4.623256 0.000000 -0.122758\n0.022576 0.000000 4.633814\nCr Mo O\n1 1 4\ndirect\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Mo\n0.500000 0.700518 0.199483 O\n0.500000 0.299482 0.800517 O\n0.000000 0.196556 0.304723 O\n0.000000 0.803444 0.695277 O\n",
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{
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"updated_at": "2021-11-28T01:34:57.074000Z",
"spacegroup": 88
},
{
"id": "mp-1031178",
"created_at": "2022-09-04T14:40:34.167564Z",
"structure_string": "Li1 Mg6 B1 O7\n1.0\n9.111915 0.000000 0.000000\n0.000000 4.120213 0.000000\n0.000000 0.000000 4.120213\nLi Mg B O\n1 6 1 7\ndirect\n0.978349 0.000000 -0.000000 Li\n0.521867 -0.000000 -0.000000 Mg\n0.482719 0.500000 0.500000 Mg\n0.215432 0.000000 0.500000 Mg\n0.761456 -0.000000 0.500000 Mg\n0.215432 0.500000 0.000000 Mg\n0.761456 0.500000 -0.000000 Mg\n0.953712 0.500000 0.500000 B\n0.752811 0.000000 0.000000 O\n0.262415 0.500000 0.500000 O\n0.801955 0.500000 0.500000 O\n0.993215 0.000000 0.500000 O\n0.527982 -0.000000 0.500000 O\n0.993215 0.500000 0.000000 O\n0.527982 0.500000 0.000000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Mg",
"B",
"O"
],
"chemical_system": "B-Li-Mg-O",
"density": 2.9583144189760358,
"density_atomic": 0.09697108683773466,
"volume": 154.68528289365324,
"volume_molar": 6.21024364724,
"formula_full": "Li1 Mg6 B1 O7",
"formula_reduced": "LiMg6BO7",
"formula_anonymous": "ABC6D7",
"energy": -88.00149379999999,
"energy_per_atom": -5.866766253333333,
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"updated_at": "2021-11-28T01:34:57.073000Z",
"spacegroup": 99
},
{
"id": "mp-1096326",
"created_at": "2022-09-04T14:40:34.120689Z",
"structure_string": "K1 Na1 Hg2\n1.0\n-6.443670 6.736404 9.057524\n6.443670 -6.736404 9.057524\n6.443670 6.736404 -9.057524\nK Na Hg\n1 1 2\ndirect\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Na\n0.237187 0.000000 0.237187 Hg\n0.762813 0.000000 0.762813 Hg\n",
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"nelements": 3,
"elements": [
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"Hg"
],
"chemical_system": "Hg-K-Na",
"density": 0.4891595810297792,
"density_atomic": 0.002543484472530325,
"volume": 1572.6457319476754,
"volume_molar": 236.76734908505324,
"formula_full": "K1 Na1 Hg2",
"formula_reduced": "KNaHg2",
"formula_anonymous": "ABC2",
"energy": -1.67575721,
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"updated_at": "2021-11-28T01:34:57.073000Z",
"spacegroup": 71
}
]
}