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{
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{
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"structure_string": "La6 Mg6 S18\n1.0\n6.996812 0.000000 0.000000\n-3.498406 6.059416 0.000000\n0.000000 0.000000 17.617833\nLa Mg S\n6 6 18\ndirect\n0.000000 0.000000 0.359533 La\n0.000000 0.000000 0.640467 La\n0.666667 0.333333 0.692866 La\n0.666667 0.333333 0.973800 La\n0.333333 0.666667 0.026200 La\n0.333333 0.666667 0.307134 La\n0.000000 0.000000 0.155722 Mg\n0.000000 0.000000 0.844278 Mg\n0.666667 0.333333 0.489055 Mg\n0.666667 0.333333 0.177611 Mg\n0.333333 0.666667 0.822389 Mg\n0.333333 0.666667 0.510945 Mg\n0.985893 0.370963 0.580345 S\n0.014107 0.629037 0.419655 S\n0.629037 0.614931 0.580345 S\n0.370963 0.385069 0.419655 S\n0.385069 0.014107 0.580345 S\n0.614931 0.985893 0.419655 S\n0.652560 0.704296 0.913678 S\n0.680774 0.962370 0.752988 S\n0.295704 0.948264 0.913678 S\n0.037630 0.718402 0.752988 S\n0.051736 0.347440 0.913678 S\n0.281598 0.319226 0.752988 S\n0.319226 0.037630 0.247012 S\n0.347440 0.295704 0.086322 S\n0.962370 0.281598 0.247012 S\n0.704296 0.051736 0.086322 S\n0.718402 0.680774 0.247012 S\n0.948264 0.652560 0.086322 S\n",
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"formula_full": "La6 Mg6 S18",
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},
{
"id": "mp-557728",
"created_at": "2022-09-04T14:45:21.878037Z",
"structure_string": "K2 Cu8 As2 S8\n1.0\n6.418594 0.000000 0.000000\n0.000000 6.584975 0.000000\n0.000000 2.193078 9.349774\nK Cu As S\n2 8 2 8\ndirect\n0.023144 0.676443 0.863330 K\n0.523144 0.323557 0.136670 K\n0.173992 0.979748 0.485343 Cu\n0.382983 0.293638 0.557043 Cu\n0.673992 0.020252 0.514657 Cu\n0.882983 0.706362 0.442957 Cu\n0.533539 0.636872 0.609246 Cu\n0.033539 0.363128 0.390754 Cu\n0.906030 0.923956 0.124506 Cu\n0.406030 0.076044 0.875494 Cu\n0.385279 0.799221 0.253378 As\n0.885279 0.200779 0.746622 As\n0.405023 0.937445 0.659950 S\n0.585461 0.839641 0.049790 S\n0.905023 0.062555 0.340050 S\n0.114794 0.614929 0.192562 S\n0.085461 0.160359 0.950210 S\n0.581854 0.533753 0.398228 S\n0.614794 0.385071 0.807438 S\n0.081854 0.466247 0.601772 S\n",
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"density_atomic": 0.05060982621274104,
"volume": 395.1801754056408,
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"formula_full": "K2 Cu8 As2 S8",
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},
{
"id": "mp-631392",
"created_at": "2022-09-04T14:45:21.894818Z",
"structure_string": "Sr1 Hf1 Re2\n1.0\n0.000000 3.373528 3.373528\n3.373528 0.000000 3.373528\n3.373528 3.373528 0.000000\nSr Hf Re\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Re\n0.000000 0.000000 0.000000 Re\n",
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"density": 13.808400346972988,
"density_atomic": 0.05209272045444879,
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"formula_full": "Sr1 Hf1 Re2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:03.835000Z",
"spacegroup": 216
},
{
"id": "mp-1209930",
"created_at": "2022-09-04T14:45:21.911208Z",
"structure_string": "Nb10 Si2 B4\n1.0\n-3.140803 3.140803 5.847041\n3.140803 -3.140803 5.847041\n3.140803 3.140803 -5.847041\nNb Si B\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.000000 Nb\n0.807044 0.307044 0.838645 Nb\n0.192956 0.692956 0.161355 Nb\n0.468399 0.968399 0.161355 Nb\n0.307044 0.468399 0.500000 Nb\n0.031601 0.192956 0.500000 Nb\n0.531601 0.031601 0.838645 Nb\n0.692956 0.531601 0.500000 Nb\n0.968399 0.807044 0.500000 Nb\n0.250000 0.250000 0.000000 Si\n0.750000 0.750000 0.000000 Si\n0.113340 0.613340 0.726679 B\n0.886660 0.386660 0.273321 B\n0.613340 0.886660 0.500000 B\n0.386660 0.113340 0.500000 B\n",
"nsites": 16,
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"elements": [
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"B"
],
"chemical_system": "B-Nb-Si",
"density": 7.40230399964348,
"density_atomic": 0.06934936008336838,
"volume": 230.7158996242444,
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"formula_full": "Nb10 Si2 B4",
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"spacegroup": 140
},
{
"id": "mp-1236602",
"created_at": "2022-09-04T14:45:21.948074Z",
"structure_string": "Li1 Co1 Pt3 O6\n1.0\n3.033957 0.000000 0.000000\n0.000000 6.258864 -1.406102\n0.000000 0.840827 6.697913\nLi Co Pt O\n1 1 3 6\ndirect\n0.500000 0.260403 0.762654 Li\n0.000000 0.476348 0.458919 Co\n0.000000 0.999848 0.019151 Pt\n0.500001 0.516213 0.036869 Pt\n0.500001 0.973069 0.499709 Pt\n0.000000 0.048052 0.716597 O\n0.000000 0.919813 0.301358 O\n0.000000 0.689360 0.944961 O\n0.000000 0.324205 0.110124 O\n0.500001 0.289012 0.488464 O\n0.500001 0.659926 0.504942 O\n",
"nsites": 11,
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"elements": [
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"Co",
"Pt",
"O"
],
"chemical_system": "Co-Li-O-Pt",
"density": 9.48675863557953,
"density_atomic": 0.08411424830122219,
"volume": 130.774514688734,
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"formula_full": "Li1 Co1 Pt3 O6",
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"formula_anonymous": "ABC3D6",
"energy": -67.73674363,
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"spacegroup": 6
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{
"id": "mp-1304728",
"created_at": "2022-09-04T14:45:21.955586Z",
"structure_string": "Sr12 Ta4 Co4 O28\n1.0\n3.965855 -0.000954 -0.000587\n1.980180 5.899332 10.792636\n1.983898 -9.839597 10.795717\nSr Ta Co O\n12 4 4 28\ndirect\n0.520665 0.098561 0.860252 Sr\n0.519618 0.349269 0.612099 Sr\n0.519632 0.851347 0.110061 Sr\n0.515527 0.603912 0.357219 Sr\n0.308829 0.614313 0.768229 Sr\n0.308733 0.864004 0.519175 Sr\n0.307968 0.365177 0.019221 Sr\n0.307730 0.116443 0.269341 Sr\n0.682985 0.895305 0.738190 Sr\n0.687287 0.149186 0.485579 Sr\n0.683985 0.645416 0.987077 Sr\n0.681083 0.394153 0.242892 Sr\n0.902902 0.621281 0.572777 Ta\n0.901145 0.873907 0.323723 Ta\n0.901760 0.372603 0.824050 Ta\n0.901365 0.123514 0.074203 Ta\n0.108367 0.862520 0.920663 Co\n0.109207 0.114914 0.667127 Co\n0.108377 0.613618 0.169033 Co\n0.103298 0.370365 0.423486 Co\n0.199462 0.751940 0.849816 O\n0.198322 0.997659 0.604656 O\n0.198010 0.507706 0.095552 O\n0.197728 0.251613 0.352340 O\n0.806537 0.742315 0.645128 O\n0.804958 0.992769 0.398399 O\n0.805028 0.494583 0.895739 O\n0.804080 0.245655 0.146581 O\n0.992254 0.508611 0.507293 O\n0.989768 0.765956 0.254464 O\n0.990022 0.260797 0.758778 O\n0.989557 0.011525 0.009025 O\n0.597750 0.878391 0.926252 O\n0.598285 0.123995 0.679331 O\n0.596106 0.632396 0.173448 O\n0.595458 0.379873 0.427342 O\n0.097544 0.001252 0.803552 O\n0.095823 0.249460 0.559311 O\n0.097042 0.756682 0.049260 O\n0.093292 0.511683 0.297107 O\n0.398028 0.627559 0.576648 O\n0.396322 0.879190 0.328459 O\n0.396387 0.379840 0.827522 O\n0.396196 0.129925 0.077913 O\n0.897083 0.503745 0.702362 O\n0.898561 0.752424 0.451591 O\n0.895610 0.255417 0.953495 O\n0.894326 0.007232 0.204235 O\n",
"nsites": 48,
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"formula_full": "Sr12 Ta4 Co4 O28",
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"spacegroup": 8
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{
"id": "mp-531459",
"created_at": "2022-09-04T14:45:21.990240Z",
"structure_string": "Mg14 Al28 O56\n1.0\n5.749144 0.000000 0.000000\n2.867823 5.009742 0.000000\n2.859062 1.526186 32.926411\nMg Al O\n14 28 56\ndirect\n0.142299 0.143831 0.071410 Mg\n0.142693 0.643349 0.071545 Mg\n0.939150 0.455458 0.158772 Mg\n0.426220 0.432445 0.214334 Mg\n0.227479 0.741250 0.303141 Mg\n0.513240 0.027161 0.445878 Mg\n0.798611 0.313708 0.588561 Mg\n0.712702 0.717546 0.356998 Mg\n0.084481 0.599381 0.731226 Mg\n0.998311 0.003467 0.499823 Mg\n0.370604 0.883894 0.874904 Mg\n0.283742 0.289872 0.642524 Mg\n0.569725 0.575052 0.785502 Mg\n0.857477 0.858904 0.928416 Mg\n0.652248 0.167799 0.016766 Al\n0.000032 0.499764 0.000376 Al\n0.643116 0.641953 0.071885 Al\n0.423009 0.925154 0.214098 Al\n0.282211 0.787766 0.144712 Al\n0.937261 0.924200 0.214010 Al\n0.709580 0.210221 0.356648 Al\n0.633659 0.116476 0.126953 Al\n0.570769 0.071246 0.287311 Al\n0.223502 0.210223 0.356630 Al\n0.995237 0.495741 0.499426 Al\n0.856566 0.356754 0.430062 Al\n0.917547 0.396228 0.268706 Al\n0.509556 0.495756 0.499415 Al\n0.281049 0.780882 0.642100 Al\n0.142747 0.641511 0.572880 Al\n0.203479 0.681739 0.411527 Al\n0.795998 0.780851 0.642086 Al\n0.566624 0.067049 0.785059 Al\n0.428454 0.927427 0.715559 Al\n0.489320 0.967185 0.554351 Al\n0.081299 0.067128 0.785061 Al\n0.855521 0.353547 0.927932 Al\n0.774944 0.253257 0.697075 Al\n0.714018 0.212845 0.858658 Al\n0.363744 0.354343 0.928083 Al\n0.060520 0.539740 0.839736 Al\n0.350006 0.826273 0.982797 Al\n0.303613 0.330522 0.031819 O\n0.943623 0.479717 0.099855 O\n0.817706 0.339792 0.033474 O\n0.817064 0.812256 0.032479 O\n0.568624 0.642761 0.179206 O\n0.469422 0.474347 0.108121 O\n0.342169 0.809525 0.037015 O\n0.468045 0.947545 0.107110 O\n0.108599 0.639470 0.179020 O\n0.241143 0.771296 0.244703 O\n0.119710 0.081734 0.180614 O\n0.981526 0.957046 0.109574 O\n0.855440 0.926368 0.321950 O\n0.744599 0.760649 0.249825 O\n0.751168 0.227506 0.250480 O\n0.396224 0.926211 0.321955 O\n0.613193 0.090181 0.182488 O\n0.527389 0.057617 0.387408 O\n0.270788 0.227394 0.250599 O\n0.405648 0.366018 0.322984 O\n0.141230 0.212076 0.464664 O\n0.030575 0.046417 0.392361 O\n0.037208 0.513135 0.393082 O\n0.813126 0.343423 0.530181 O\n0.900013 0.375672 0.324484 O\n0.681999 0.211998 0.464674 O\n0.691323 0.651903 0.465717 O\n0.556584 0.513177 0.393100 O\n0.427276 0.497457 0.607587 O\n0.316407 0.331866 0.535259 O\n0.322795 0.798783 0.535979 O\n0.185771 0.661438 0.467281 O\n0.967607 0.497353 0.607589 O\n0.098711 0.629402 0.673097 O\n0.976775 0.938029 0.608664 O\n0.842423 0.798840 0.535994 O\n0.712731 0.783217 0.750733 O\n0.601939 0.617673 0.678426 O\n0.608015 0.084488 0.679107 O\n0.471486 0.946999 0.610273 O\n0.253230 0.783154 0.750745 O\n0.384324 0.914869 0.816456 O\n0.262311 0.223783 0.751889 O\n0.128404 0.084565 0.679123 O\n0.996751 0.069366 0.894036 O\n0.887163 0.904121 0.821413 O\n0.757279 0.232470 0.753247 O\n0.540072 0.069090 0.894243 O\n0.893396 0.370081 0.822177 O\n0.671887 0.195399 0.962001 O\n0.549692 0.505671 0.895517 O\n0.414599 0.369922 0.822191 O\n0.172578 0.190901 0.962426 O\n0.183604 0.655571 0.963873 O\n0.043592 0.519423 0.895455 O\n0.702681 0.651936 0.963343 O\n",
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"formula_full": "Mg14 Al28 O56",
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