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{
"id": "mp-17982",
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"structure_string": "Sm2 Cu2 W4 O16\n1.0\n7.276906 0.000000 0.000000\n-0.247326 7.451545 0.000000\n-3.257389 -3.229611 6.010155\nSm Cu W O\n2 2 4 16\ndirect\n0.182686 0.284806 0.460032 Sm\n0.817314 0.715194 0.539968 Sm\n0.777138 0.328133 0.042289 Cu\n0.222862 0.671867 0.957711 Cu\n0.727841 0.703505 0.962246 W\n0.351519 0.896248 0.706010 W\n0.272159 0.296495 0.037754 W\n0.648481 0.103752 0.293990 W\n0.532554 0.464500 0.733109 O\n0.467446 0.535500 0.266891 O\n0.054722 0.309946 0.103255 O\n0.945278 0.690054 0.896745 O\n0.194816 0.360492 0.807812 O\n0.805184 0.639508 0.192188 O\n0.825554 0.362535 0.451491 O\n0.174446 0.637465 0.548509 O\n0.612599 0.828863 0.737181 O\n0.387401 0.171137 0.262819 O\n0.478004 0.826068 0.005499 O\n0.521996 0.173932 0.994501 O\n0.141295 0.990091 0.800387 O\n0.858705 0.009909 0.199613 O\n0.288985 0.994763 0.513231 O\n0.711015 0.005237 0.486769 O\n",
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{
"id": "mp-1195247",
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"structure_string": "Hg4 As4 F28\n1.0\n10.219040 0.000000 0.000000\n0.000000 7.298896 0.000000\n0.000000 1.816715 7.903860\nHg As F\n4 4 28\ndirect\n0.248136 0.276361 0.910113 Hg\n0.748136 0.723639 0.589887 Hg\n0.751864 0.723639 0.089887 Hg\n0.251864 0.276361 0.410113 Hg\n0.564642 0.194212 0.202842 As\n0.064642 0.805788 0.297158 As\n0.435358 0.805788 0.797158 As\n0.935358 0.194212 0.702842 As\n0.701536 0.344466 0.148665 F\n0.201536 0.655534 0.351335 F\n0.298464 0.655534 0.851335 F\n0.798464 0.344466 0.648665 F\n0.640024 0.077171 0.392332 F\n0.140024 0.922829 0.107668 F\n0.359976 0.922829 0.607668 F\n0.859976 0.077171 0.892332 F\n0.487916 0.308081 0.009221 F\n0.987916 0.691919 0.490779 F\n0.512084 0.691919 0.990779 F\n0.012084 0.308081 0.509221 F\n0.421948 0.053582 0.254948 F\n0.921948 0.946418 0.245052 F\n0.578052 0.946418 0.745052 F\n0.078052 0.053582 0.754948 F\n0.633273 0.029733 0.095138 F\n0.133273 0.970267 0.404862 F\n0.366727 0.970267 0.904862 F\n0.866727 0.029733 0.595138 F\n0.491625 0.361101 0.307135 F\n0.991625 0.638899 0.192865 F\n0.508375 0.638899 0.692865 F\n0.008375 0.361101 0.807135 F\n0.191523 0.320815 0.150717 F\n0.691523 0.679185 0.349283 F\n0.808477 0.679185 0.849283 F\n0.308477 0.320815 0.650717 F\n",
"nsites": 36,
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"formula_full": "Hg4 As4 F28",
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"spacegroup": 14
},
{
"id": "mp-558740",
"created_at": "2022-09-04T14:46:10.694752Z",
"structure_string": "Dy6 Cu2 Ge2 S14\n1.0\n4.942134 -8.560027 0.000000\n4.942134 8.560027 0.000000\n0.000000 0.000000 5.814789\nDy Cu Ge S\n6 2 2 14\ndirect\n0.356952 0.131055 0.254139 Dy\n0.131055 0.774102 0.754139 Dy\n0.225898 0.356952 0.754139 Dy\n0.643048 0.868945 0.754139 Dy\n0.868945 0.225898 0.254139 Dy\n0.774102 0.643048 0.254139 Dy\n0.000000 0.000000 0.695723 Cu\n0.000000 0.000000 0.195723 Cu\n0.666667 0.333333 0.836198 Ge\n0.333333 0.666667 0.336198 Ge\n0.419838 0.901514 0.499015 S\n0.098001 0.839030 0.216903 S\n0.481676 0.580162 0.499015 S\n0.901514 0.481676 0.999015 S\n0.098486 0.518324 0.499015 S\n0.580162 0.098486 0.999015 S\n0.518324 0.419838 0.999015 S\n0.160970 0.258971 0.216903 S\n0.741029 0.901999 0.216903 S\n0.333333 0.666667 0.957208 S\n0.666667 0.333333 0.457208 S\n0.839030 0.741029 0.716903 S\n0.901999 0.160970 0.716903 S\n0.258971 0.098001 0.716903 S\n",
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"density": 5.725237986080818,
"density_atomic": 0.04878177904182327,
"volume": 491.98697692889584,
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"formula_full": "Dy6 Cu2 Ge2 S14",
"formula_reduced": "Dy3CuGeS7",
"formula_anonymous": "ABC3D7",
"energy": -144.39179201,
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{
"id": "mp-757586",
"created_at": "2022-09-04T14:46:13.077201Z",
"structure_string": "Ba4 Tl2 H14 O14\n1.0\n3.309318 6.024095 0.000000\n-3.309318 6.024095 0.000000\n0.000000 1.610882 10.537228\nBa Tl H O\n4 2 14 14\ndirect\n0.568572 0.192417 0.128907 Ba\n0.192417 0.568572 0.628907 Ba\n0.807583 0.431428 0.371093 Ba\n0.431428 0.807583 0.871093 Ba\n0.000000 0.500000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n0.907598 0.878964 0.381860 H\n0.314372 0.429235 0.351748 H\n0.031923 0.681989 0.204802 H\n0.878964 0.907598 0.881860 H\n0.429235 0.314372 0.851748 H\n0.681989 0.031923 0.704802 H\n0.318011 0.968077 0.295198 H\n0.570765 0.685628 0.148252 H\n0.121036 0.092402 0.118140 H\n0.968077 0.318011 0.795198 H\n0.685628 0.570765 0.648252 H\n0.092402 0.121036 0.618140 H\n0.129891 0.870109 0.250000 H\n0.870109 0.129891 0.750000 H\n0.455341 0.352647 0.397768 O\n0.877039 0.787808 0.454570 O\n0.352647 0.455341 0.897768 O\n0.102077 0.516562 0.197364 O\n0.787808 0.877039 0.954570 O\n0.516562 0.102077 0.697364 O\n0.483438 0.897923 0.302636 O\n0.212192 0.122961 0.045430 O\n0.897923 0.483438 0.802636 O\n0.647353 0.544659 0.102232 O\n0.122961 0.212192 0.545430 O\n0.544659 0.647353 0.602232 O\n0.983156 0.016844 0.250000 O\n0.016844 0.983156 0.750000 O\n",
"nsites": 34,
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"elements": [
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"chemical_system": "Ba-H-O-Tl",
"density": 4.72778794840014,
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"volume": 420.1328948212674,
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"formula_full": "Ba4 Tl2 H14 O14",
"formula_reduced": "Ba2Tl(HO)7",
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"energy": -187.78198083,
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"spacegroup": 15
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{
"id": "mp-21557",
"created_at": "2022-09-04T14:46:13.068754Z",
"structure_string": "K12 Ce4 P8 S32\n1.0\n17.327577 0.000000 0.000000\n0.000000 9.201572 0.000000\n0.000000 0.022787 9.670435\nK Ce P S\n12 4 8 32\ndirect\n0.293987 0.878396 0.125057 K\n0.211707 0.383971 0.130891 K\n0.711707 0.616029 0.369109 K\n0.788293 0.616029 0.869109 K\n0.028088 0.269146 0.513551 K\n0.528088 0.730854 0.986449 K\n0.971912 0.730854 0.486449 K\n0.471912 0.269146 0.013551 K\n0.288293 0.383971 0.630891 K\n0.706013 0.121604 0.874943 K\n0.793987 0.121604 0.374943 K\n0.206013 0.878396 0.625057 K\n0.486729 0.775723 0.528219 Ce\n0.986729 0.224277 0.971781 Ce\n0.513271 0.224277 0.471781 Ce\n0.013271 0.775723 0.028219 Ce\n0.098242 0.524458 0.780712 P\n0.398201 0.004998 0.742611 P\n0.898201 0.995002 0.757389 P\n0.601799 0.995002 0.257389 P\n0.101799 0.004998 0.242611 P\n0.598242 0.475542 0.719288 P\n0.901758 0.475542 0.219288 P\n0.401758 0.524458 0.280712 P\n0.115331 0.786644 0.274617 S\n0.628203 0.686097 0.669976 S\n0.871797 0.686097 0.169976 S\n0.371797 0.313903 0.330024 S\n0.015279 0.951068 0.750713 S\n0.515279 0.048932 0.749287 S\n0.984721 0.048932 0.249287 S\n0.484721 0.951068 0.250713 S\n0.172390 0.123434 0.364141 S\n0.672390 0.876566 0.135859 S\n0.827610 0.876566 0.635859 S\n0.327610 0.123434 0.864141 S\n0.019272 0.459626 0.179168 S\n0.519272 0.540374 0.320832 S\n0.980728 0.540374 0.820832 S\n0.480728 0.459626 0.679168 S\n0.154963 0.665718 0.910033 S\n0.374181 0.564946 0.080953 S\n0.845037 0.334282 0.089967 S\n0.345037 0.665718 0.410033 S\n0.654963 0.334282 0.589967 S\n0.615331 0.213356 0.225383 S\n0.884669 0.213356 0.725383 S\n0.384669 0.786644 0.774617 S\n0.124560 0.037436 0.034445 S\n0.624560 0.962564 0.465555 S\n0.875440 0.962564 0.965555 S\n0.375440 0.037436 0.534445 S\n0.125819 0.564946 0.580953 S\n0.625819 0.435054 0.919047 S\n0.874181 0.435054 0.419047 S\n0.128203 0.313903 0.830024 S\n",
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{
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"created_at": "2022-09-04T14:46:13.073779Z",
"structure_string": "Ti4 O5\n1.0\n-3.319020 3.319020 2.093880\n3.319020 -3.319020 2.093880\n3.319020 3.319020 -2.093880\nTi O\n4 5\ndirect\n0.392432 0.783563 0.175995 Ti\n0.783563 0.607568 0.391132 Ti\n0.216437 0.392432 0.608868 Ti\n0.607568 0.216437 0.824005 Ti\n0.091458 0.689998 0.781455 O\n0.689998 0.908542 0.598540 O\n0.310002 0.091458 0.401460 O\n0.908542 0.310002 0.218545 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Ti4 O5",
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{
"id": "mp-1078708",
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"structure_string": "Tc2 Cl6\n1.0\n4.840085 3.085601 0.000000\n-4.840085 3.085601 0.000000\n0.000000 2.011662 6.368458\nTc Cl\n2 6\ndirect\n0.858303 0.141697 0.000000 Tc\n0.141697 0.858303 0.000000 Tc\n0.240838 0.240838 0.747261 Cl\n0.759162 0.759162 0.252739 Cl\n0.564093 0.904748 0.797559 Cl\n0.904748 0.564093 0.797559 Cl\n0.435907 0.095252 0.202441 Cl\n0.095252 0.435907 0.202441 Cl\n",
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{
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{
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