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{
"id": "mp-5725",
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{
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"created_at": "2022-09-04T14:46:08.777677Z",
"structure_string": "Na1 Zr2 V1 F11\n1.0\n3.444608 4.669316 0.000000\n-3.444608 4.669316 0.000000\n0.000000 3.486180 7.123701\nNa Zr V F\n1 2 1 11\ndirect\n0.000000 0.000000 0.000000 Na\n0.504255 0.504255 0.765313 Zr\n0.495745 0.495745 0.234687 Zr\n0.000000 0.000000 0.500000 V\n0.221071 0.805489 0.691941 F\n0.194511 0.778930 0.308059 F\n0.778930 0.194511 0.308059 F\n0.805489 0.221070 0.691941 F\n0.500000 0.500000 0.500000 F\n0.669849 0.330151 0.000000 F\n0.330151 0.669849 0.000000 F\n0.251384 0.251384 0.353284 F\n0.748616 0.748616 0.646716 F\n0.267494 0.267494 0.889733 F\n0.732506 0.732506 0.110267 F\n",
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{
"id": "mp-735518",
"created_at": "2022-09-04T14:45:58.608213Z",
"structure_string": "Fe4 H8 Cl20 O12\n1.0\n7.123075 0.000000 0.000000\n0.000000 8.508625 0.000000\n0.000000 0.000000 14.453200\nFe H Cl O\n4 8 20 12\ndirect\n0.819281 0.250000 0.107948 Fe\n0.680719 0.250000 0.607948 Fe\n0.180719 0.750000 0.892052 Fe\n0.319281 0.750000 0.392052 Fe\n0.578877 0.054365 0.390031 H\n0.921123 0.445635 0.890031 H\n0.421123 0.554365 0.609969 H\n0.078877 0.945635 0.109969 H\n0.421123 0.945635 0.609969 H\n0.078877 0.554365 0.109969 H\n0.578877 0.445635 0.390031 H\n0.921123 0.054365 0.890031 H\n0.133278 0.250000 0.167554 Cl\n0.366722 0.250000 0.667554 Cl\n0.866722 0.750000 0.832446 Cl\n0.633278 0.750000 0.332446 Cl\n0.644066 0.250000 0.264280 Cl\n0.855934 0.250000 0.764280 Cl\n0.355934 0.750000 0.735720 Cl\n0.144066 0.750000 0.235720 Cl\n0.766461 0.985028 0.118585 Cl\n0.733539 0.514972 0.618585 Cl\n0.233539 0.485028 0.881415 Cl\n0.266461 0.014972 0.381415 Cl\n0.233539 0.014972 0.881415 Cl\n0.266461 0.485028 0.381415 Cl\n0.766461 0.514972 0.118585 Cl\n0.733539 0.985028 0.618585 Cl\n0.593812 0.250000 0.978303 Cl\n0.906188 0.250000 0.478303 Cl\n0.406188 0.750000 0.021697 Cl\n0.093812 0.750000 0.521697 Cl\n0.957653 0.250000 0.993660 O\n0.542347 0.250000 0.493660 O\n0.042347 0.750000 0.006340 O\n0.457653 0.750000 0.506340 O\n0.210416 0.549270 0.134227 O\n0.289584 0.950730 0.634227 O\n0.789584 0.049270 0.865773 O\n0.710416 0.450730 0.365773 O\n0.789584 0.450730 0.865773 O\n0.710416 0.049270 0.365773 O\n0.210416 0.950730 0.134227 O\n0.289584 0.549270 0.634227 O\n",
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"volume": 875.9733888529638,
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"formula_full": "Fe4 H8 Cl20 O12",
"formula_reduced": "FeH2Cl5O3",
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{
"id": "mp-540792",
"created_at": "2022-09-04T14:46:03.905783Z",
"structure_string": "Ge8 S12 Br8\n1.0\n9.432973 0.000000 0.000000\n-0.006447 10.570018 0.000000\n-4.693833 -0.683602 9.632724\nGe S Br\n8 12 8\ndirect\n0.738585 0.817673 0.742779 Ge\n0.261415 0.182327 0.257221 Ge\n0.696222 0.514473 0.822700 Ge\n0.303778 0.485527 0.177300 Ge\n0.370681 0.696755 0.670160 Ge\n0.629319 0.303245 0.329840 Ge\n0.639221 0.770610 0.009030 Ge\n0.360779 0.229390 0.990970 Ge\n0.780850 0.905988 0.952036 S\n0.219150 0.094012 0.047964 S\n0.843212 0.626379 0.748464 S\n0.156788 0.373621 0.251536 S\n0.487929 0.825229 0.582358 S\n0.512071 0.174771 0.417642 S\n0.734599 0.574971 0.039533 S\n0.265401 0.425029 0.960467 S\n0.440973 0.494318 0.670375 S\n0.559027 0.505682 0.329625 S\n0.378786 0.773075 0.873326 S\n0.621214 0.226925 0.126674 S\n0.878447 0.949252 0.668838 Br\n0.121553 0.050748 0.331162 Br\n0.106448 0.692761 0.515369 Br\n0.893552 0.307239 0.484631 Br\n0.672169 0.847491 0.226785 Br\n0.327831 0.152509 0.773215 Br\n0.788108 0.311104 0.835935 Br\n0.211892 0.688896 0.164065 Br\n",
"nsites": 28,
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"elements": [
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"S",
"Br"
],
"chemical_system": "Br-Ge-S",
"density": 2.775149700032609,
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"volume": 960.4470681413949,
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"formula_full": "Ge8 S12 Br8",
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"spacegroup": 2
},
{
"id": "mp-1192073",
"created_at": "2022-09-04T14:45:58.618964Z",
"structure_string": "Mg1 Tl2 P4 O16\n1.0\n-6.921476 0.000000 0.000000\n-0.235968 -7.441024 0.000000\n1.096533 3.021038 7.146580\nMg Tl P O\n1 2 4 16\ndirect\n0.500000 0.500000 0.000000 Mg\n0.244746 0.934539 0.786727 Tl\n0.755254 0.065461 0.213273 Tl\n0.824866 0.256962 0.727781 P\n0.175134 0.743038 0.272219 P\n0.732355 0.655982 0.737793 P\n0.267645 0.344018 0.262207 P\n0.033964 0.257910 0.831000 O\n0.966036 0.742090 0.169000 O\n0.797218 0.072071 0.548661 O\n0.202782 0.927929 0.451339 O\n0.672808 0.279955 0.856352 O\n0.327192 0.720045 0.143648 O\n0.814838 0.437520 0.660483 O\n0.185162 0.562480 0.339517 O\n0.625144 0.690407 0.568014 O\n0.374856 0.309593 0.431986 O\n0.904518 0.802325 0.811679 O\n0.095482 0.197675 0.188321 O\n0.601924 0.676881 0.885638 O\n0.398076 0.323119 0.114362 O\n0.249670 0.456028 0.785852 O\n0.750330 0.543972 0.214148 O\n",
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"density": 3.6676426616861937,
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"formula_full": "Mg1 Tl2 P4 O16",
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"energy": -148.85210764,
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{
"id": "mp-1079627",
"created_at": "2022-09-04T14:45:59.371263Z",
"structure_string": "Pr1 Al1 H6\n1.0\n2.794301 -3.239271 0.000000\n2.794301 3.239271 0.000000\n-0.960796 0.000000 4.168676\nPr Al H\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Al\n0.295615 0.938521 0.295615 H\n0.295615 0.295615 0.938521 H\n0.938521 0.295615 0.295615 H\n0.704385 0.061479 0.704385 H\n0.704385 0.704385 0.061479 H\n0.061479 0.704385 0.704385 H\n",
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{
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"structure_string": "Al2 Pt1\n1.0\n0.000000 2.974377 2.974377\n2.974377 0.000000 2.974377\n2.974377 2.974377 0.000000\nAl Pt\n2 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.000000 0.000000 0.000000 Pt\n",
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{
"id": "mp-1192369",
"created_at": "2022-09-04T14:46:08.958001Z",
"structure_string": "Ba2 Y2 Zn6 Ga2 O14\n1.0\n3.217439 -5.572769 0.000000\n3.217439 5.572769 0.000000\n0.000000 0.000000 10.392181\nBa Y Zn Ga O\n2 2 6 2 14\ndirect\n0.666667 0.333333 0.990965 Ba\n0.333333 0.666667 0.490965 Ba\n0.666667 0.333333 0.634257 Y\n0.333333 0.666667 0.134257 Y\n0.170629 0.829371 0.817133 Zn\n0.658742 0.829371 0.817133 Zn\n0.170629 0.341258 0.817133 Zn\n0.829371 0.170629 0.317133 Zn\n0.341258 0.170629 0.317133 Zn\n0.829371 0.658742 0.317133 Zn\n0.000000 0.000000 0.067086 Ga\n0.000000 0.000000 0.567086 Ga\n0.505337 0.494663 0.763320 O\n0.989326 0.494663 0.763320 O\n0.505337 0.010674 0.763320 O\n0.494663 0.505337 0.263320 O\n0.010674 0.505337 0.263320 O\n0.494663 0.989326 0.263320 O\n0.000000 0.000000 0.248785 O\n0.000000 0.000000 0.748785 O\n0.159088 0.840912 0.010266 O\n0.681824 0.840912 0.010266 O\n0.159088 0.318176 0.010266 O\n0.840912 0.159088 0.510266 O\n0.318176 0.159088 0.510266 O\n0.840912 0.681824 0.510266 O\n",
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{
"id": "mp-28921",
"created_at": "2022-09-04T14:46:05.471062Z",
"structure_string": "Tl10 Se4 Br2\n1.0\n-4.399422 4.399422 6.737235\n4.399422 -4.399422 6.737235\n4.399422 4.399422 -6.737235\nTl Se Br\n10 4 2\ndirect\n0.505293 0.711414 0.500000 Tl\n0.005293 0.505293 0.793879 Tl\n0.711414 0.211414 0.206121 Tl\n0.994707 0.494707 0.206121 Tl\n0.211414 0.005293 0.500000 Tl\n0.494707 0.288586 0.500000 Tl\n0.788586 0.994707 0.500000 Tl\n0.288586 0.788586 0.793879 Tl\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.000000 Tl\n0.658388 0.158388 0.816776 Se\n0.158388 0.341612 0.500000 Se\n0.841612 0.658388 0.500000 Se\n0.341612 0.841612 0.183224 Se\n0.250000 0.250000 0.000000 Br\n0.750000 0.750000 0.000000 Br\n",
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{
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{
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"structure_string": "Co2 Sb4\n1.0\n3.398553 0.000000 0.000000\n0.000000 5.625834 0.000000\n0.000000 0.000000 6.422020\nCo Sb\n2 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.201054 0.356842 Sb\n0.000000 0.798946 0.643158 Sb\n0.500000 0.701054 0.143158 Sb\n0.500000 0.298946 0.856842 Sb\n",
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"elements": [
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],
"chemical_system": "Co-Sb",
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"volume_molar": 12.324016361924665,
"formula_full": "Co2 Sb4",
"formula_reduced": "CoSb2",
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"updated_at": "2021-11-28T01:37:14.892000Z",
"spacegroup": 58
},
{
"id": "mp-23226",
"created_at": "2022-09-04T14:46:02.620101Z",
"structure_string": "Nb24 I44\n1.0\n11.638269 0.000000 0.000000\n0.000000 13.793424 0.000000\n0.000000 0.000000 16.249222\nNb I\n24 44\ndirect\n0.595895 0.979989 0.102405 Nb\n0.095895 0.520011 0.897595 Nb\n0.095895 0.020011 0.602405 Nb\n0.595895 0.479989 0.397595 Nb\n0.404105 0.020011 0.897595 Nb\n0.904105 0.479989 0.102405 Nb\n0.904105 0.979989 0.397595 Nb\n0.404105 0.520011 0.602405 Nb\n0.626806 0.082798 0.952258 Nb\n0.126806 0.417202 0.047742 Nb\n0.126806 0.917202 0.452258 Nb\n0.626806 0.582798 0.547742 Nb\n0.373194 0.917202 0.047742 Nb\n0.873194 0.582798 0.952258 Nb\n0.873194 0.082798 0.547742 Nb\n0.373194 0.417202 0.452258 Nb\n0.427409 0.119205 0.049336 Nb\n0.927409 0.380795 0.950664 Nb\n0.927409 0.880795 0.549336 Nb\n0.427409 0.619205 0.450664 Nb\n0.572591 0.880795 0.950664 Nb\n0.072591 0.619205 0.049336 Nb\n0.072591 0.119205 0.450664 Nb\n0.572591 0.380795 0.549336 Nb\n0.648642 0.184146 0.108875 I\n0.148642 0.315854 0.891125 I\n0.148642 0.815854 0.608875 I\n0.648642 0.684146 0.391125 I\n0.351358 0.815854 0.891125 I\n0.851358 0.684146 0.108875 I\n0.851358 0.184146 0.391125 I\n0.351358 0.315854 0.608875 I\n0.536549 0.774887 0.103399 I\n0.036549 0.725113 0.896601 I\n0.036549 0.225113 0.603399 I\n0.536549 0.274887 0.396601 I\n0.463451 0.225113 0.896601 I\n0.963451 0.274887 0.103399 I\n0.963451 0.774887 0.396601 I\n0.463451 0.725113 0.603399 I\n0.399439 0.017804 0.204696 I\n0.899439 0.482196 0.795304 I\n0.899439 0.982196 0.704696 I\n0.399439 0.517804 0.295304 I\n0.600561 0.982196 0.795304 I\n0.100561 0.517804 0.204696 I\n0.100561 0.017804 0.295304 I\n0.600561 0.482196 0.704696 I\n0.799270 0.944257 0.002877 I\n0.299270 0.555743 0.997123 I\n0.299270 0.055743 0.502877 I\n0.799270 0.444257 0.497123 I\n0.200730 0.055743 0.997123 I\n0.700730 0.444257 0.002877 I\n0.700730 0.944257 0.497123 I\n0.200730 0.555743 0.502877 I\n0.318453 0.298043 0.118682 I\n0.818453 0.201957 0.881318 I\n0.818453 0.701957 0.618682 I\n0.318453 0.798043 0.381318 I\n0.681547 0.701957 0.881318 I\n0.181547 0.798043 0.118682 I\n0.181547 0.298043 0.381318 I\n0.681547 0.201957 0.618682 I\n0.750000 0.940362 0.250000 I\n0.250000 0.559638 0.750000 I\n0.250000 0.059638 0.750000 I\n0.750000 0.440362 0.250000 I\n",
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],
"chemical_system": "I-Nb",
"density": 4.973984556457319,
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"formula_full": "Nb24 I44",
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"updated_at": "2021-11-28T01:37:19.406000Z",
"spacegroup": 56
}
]
}