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{
"id": "oqmd-1527101",
"created_at": "2022-09-04T15:54:36.730204Z",
"updated_at": "2022-09-04T15:54:36.730225Z",
"structure_string": "Dy2 Y2 Er2 Lu1 Ni2 Te2\n1.0\n-1.917576 7.791527 4.781942\n1.917576 -7.791527 4.781942\n1.917576 7.791527 -4.781942\nDy Er Lu Ni Te Y\n2 2 1 2 2 2\ndirect\n0.411631 0.096256 0.315375 Dy\n0.780881 0.096256 0.684625 Dy\n0.100869 0.747085 0.353785 Er\n0.393300 0.747085 0.646215 Er\n0.476744 0.476744 0.000000 Lu\n0.642136 0.404671 0.237464 Ni\n0.167207 0.404671 0.762536 Ni\n0.142048 0.142048 0.000000 Te\n0.740634 0.240634 0.500000 Te\n0.026537 0.895337 0.131200 Y\n0.764137 0.895337 0.868800 Y\n",
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{
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"structure_string": "K1 Cr1 P2 Se2 S2 O3\n1.0\n3.747644 -5.098159 0.000000\n3.747644 5.098159 0.000000\n-0.698940 0.000000 6.189266\nCr K O P S Se\n1 1 3 2 2 2\ndirect\n0.495760 0.504240 0.000000 Cr\n0.224132 0.775868 0.500000 K\n0.884392 0.115608 0.000000 O\n0.186858 0.483260 0.111244 O\n0.516740 0.813142 0.888756 O\n0.646309 0.980463 0.079232 P\n0.019537 0.353691 0.920768 P\n0.491605 0.188777 0.204305 S\n0.811223 0.508395 0.795695 S\n0.710439 0.771393 0.326672 Se\n0.228607 0.289561 0.673328 Se\n",
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"density_atomic": 0.04651058866352771,
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"volume_molar": 12.947891938255326,
"formula_full": "K1 Cr1 P2 Se2 S2 O3",
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{
"id": "oqmd-1509781",
"created_at": "2022-09-04T15:54:02.723201Z",
"updated_at": "2022-09-04T15:54:02.723229Z",
"structure_string": "Cs2 Rb2 Si2 Te2 Se2 S2\n1.0\n7.011388 -3.756506 0.000000\n7.011388 3.756506 0.000000\n-5.644145 0.000000 8.927431\nCs Rb S Se Si Te\n2 2 2 2 2 2\ndirect\n0.902502 0.902502 0.116521 Cs\n0.097498 0.097498 0.883479 Cs\n0.677123 0.677123 0.333053 Rb\n0.322877 0.322877 0.666947 Rb\n0.391412 0.391412 0.125012 S\n0.608588 0.608588 0.874988 S\n0.205864 0.205864 0.278518 Se\n0.794136 0.794136 0.721482 Se\n0.379070 0.379070 0.312955 Si\n0.620930 0.620930 0.687045 Si\n0.752344 0.247656 0.500000 Te\n0.247656 0.752344 0.500000 Te\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Cs-Rb-S-Se-Si-Te",
"density": 3.425715047925401,
"density_atomic": 0.025517414032419472,
"volume": 470.26708837949604,
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"formula_full": "Cs2 Rb2 Si2 Te2 Se2 S2",
"formula_reduced": "CsRbSiTeSeS",
"formula_anonymous": "ABCDEF",
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"spacegroup": 12
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{
"id": "oqmd-1510785",
"created_at": "2022-09-04T15:53:51.078285Z",
"updated_at": "2022-09-04T15:53:51.078318Z",
"structure_string": "La2 Ce1 Si2 Ni2 Ge2 Pd2\n1.0\n-2.068201 2.137903 12.420887\n2.068201 -2.137903 12.420887\n2.068201 2.137903 -12.420887\nCe Ge La Ni Pd Si\n1 2 2 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.449220 0.449220 0.000000 Ge\n0.550780 0.550780 0.000000 Ge\n0.654005 0.154005 0.500000 La\n0.345995 0.845995 0.500000 La\n0.249855 0.249855 0.000000 Ni\n0.750145 0.750145 0.000000 Ni\n0.894380 0.394380 0.500000 Pd\n0.105620 0.605620 0.500000 Pd\n0.794199 0.294199 0.500000 Si\n0.205801 0.705801 0.500000 Si\n",
"nsites": 11,
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"elements": [
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"volume": 219.68142780930773,
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"formula_full": "La2 Ce1 Si2 Ni2 Ge2 Pd2",
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{
"id": "oqmd-1510374",
"created_at": "2022-09-04T15:53:48.471039Z",
"updated_at": "2022-09-04T15:53:48.471055Z",
"structure_string": "La2 Nd1 Si2 Ge2 Pd2 Rh2\n1.0\n-2.051032 2.139381 12.711342\n2.051032 -2.139381 12.711342\n2.051032 2.139381 -12.711342\nGe La Nd Pd Rh Si\n2 2 1 2 2 2\ndirect\n0.548985 0.048985 0.500000 Ge\n0.451015 0.951015 0.500000 Ge\n0.352218 0.352218 0.000000 La\n0.647782 0.647782 0.000000 La\n0.000000 0.500000 0.500000 Nd\n0.103030 0.103030 0.000000 Pd\n0.896970 0.896970 0.000000 Pd\n0.749719 0.249719 0.500000 Rh\n0.250281 0.750281 0.500000 Rh\n0.200652 0.200652 0.000000 Si\n0.799348 0.799348 0.000000 Si\n",
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{
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"created_at": "2022-09-04T15:53:46.197951Z",
"updated_at": "2022-09-04T15:53:46.197991Z",
"structure_string": "Nd2 Sm2 C2 I1 Br2 Cl2\n1.0\n9.630947 -1.974127 0.000000\n9.630947 1.974127 0.000000\n-2.250839 0.000000 8.273421\nBr C Cl I Nd Sm\n2 2 2 1 2 2\ndirect\n0.168884 0.168884 0.350200 Br\n0.831116 0.831116 0.649800 Br\n0.462248 0.462248 0.476249 C\n0.537752 0.537752 0.523751 C\n0.840250 0.840250 0.164335 Cl\n0.159750 0.159750 0.835665 Cl\n0.500000 0.500000 0.000000 I\n0.999228 0.999228 0.307068 Nd\n0.000772 0.000772 0.692932 Nd\n0.342990 0.342990 0.395144 Sm\n0.657010 0.657010 0.604856 Sm\n",
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"formula_full": "Nd2 Sm2 C2 I1 Br2 Cl2",
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{
"id": "oqmd-1499393",
"created_at": "2022-09-04T15:53:45.921174Z",
"updated_at": "2022-09-04T15:53:45.921194Z",
"structure_string": "Nd2 Sm2 C2 I2 Br2 Cl1\n1.0\n9.817386 -1.971383 0.000000\n9.817386 1.971383 0.000000\n-1.781015 0.000000 8.024900\nBr C Cl I Nd Sm\n2 2 1 2 2 2\ndirect\n0.169964 0.169964 0.330981 Br\n0.830036 0.830036 0.669019 Br\n0.463473 0.463473 0.479390 C\n0.536527 0.536527 0.520610 C\n0.500000 0.500000 0.000000 Cl\n0.836813 0.836813 0.120074 I\n0.163187 0.163187 0.879926 I\n0.002084 0.002084 0.294304 Nd\n0.997916 0.997916 0.705696 Nd\n0.347060 0.347060 0.413085 Sm\n0.652940 0.652940 0.586915 Sm\n",
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{
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"created_at": "2022-09-04T15:53:48.261743Z",
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"structure_string": "Ce1 Pr2 Si2 Ge2 Pd2 Rh2\n1.0\n-2.087846 2.143673 12.539839\n2.087846 -2.143673 12.539839\n2.087846 2.143673 -12.539839\nCe Ge Pd Pr Rh Si\n1 2 2 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.803240 0.303240 0.500000 Ge\n0.196760 0.696760 0.500000 Ge\n0.904271 0.404271 0.500000 Pd\n0.095729 0.595729 0.500000 Pd\n0.647007 0.147007 0.500000 Pr\n0.352993 0.852993 0.500000 Pr\n0.250007 0.250007 0.000000 Rh\n0.749993 0.749993 0.000000 Rh\n0.451748 0.451748 0.000000 Si\n0.548252 0.548252 0.000000 Si\n",
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{
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"structure_string": "Ce1 Nd2 Si2 Ge2 Pd2 Rh2\n1.0\n-2.082635 2.138297 12.512616\n2.082635 -2.138297 12.512616\n2.082635 2.138297 -12.512616\nCe Ge Nd Pd Rh Si\n1 2 2 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.803353 0.303353 0.500000 Ge\n0.196647 0.696647 0.500000 Ge\n0.646761 0.146761 0.500000 Nd\n0.353239 0.853239 0.500000 Nd\n0.904278 0.404278 0.500000 Pd\n0.095722 0.595722 0.500000 Pd\n0.250099 0.250099 0.000000 Rh\n0.749901 0.749901 0.000000 Rh\n0.451798 0.451798 0.000000 Si\n0.548202 0.548202 0.000000 Si\n",
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{
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"created_at": "2022-09-04T15:54:02.622541Z",
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"structure_string": "Cs2 Rb2 Ge2 Se2 S2 O2\n1.0\n6.448324 -3.518217 0.000000\n6.448324 3.518217 0.000000\n-5.582298 0.000000 7.825315\nCs Ge O Rb S Se\n2 2 2 2 2 2\ndirect\n0.786014 0.786014 0.146401 Cs\n0.213986 0.213986 0.853599 Cs\n0.132636 0.132636 0.188961 Ge\n0.867364 0.867364 0.811039 Ge\n0.279291 0.279291 0.221249 O\n0.720709 0.720709 0.778751 O\n0.556359 0.556359 0.366606 Rb\n0.443641 0.443641 0.633394 Rb\n0.759759 0.240241 0.000000 S\n0.240241 0.759759 0.000000 S\n0.121754 0.121754 0.422430 Se\n0.878246 0.878246 0.577570 Se\n",
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{
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"created_at": "2022-09-04T15:54:33.093646Z",
"updated_at": "2022-09-04T15:54:33.093671Z",
"structure_string": "K1 Cr1 P2 Se4 S1 O2\n1.0\n4.427179 -4.541763 0.000000\n4.427179 4.541763 0.000000\n-1.162457 0.000000 6.576387\nCr K O P S Se\n1 1 2 2 1 4\ndirect\n0.480676 0.519324 0.000000 Cr\n0.908303 0.091697 0.500000 K\n0.454666 0.826869 0.143664 O\n0.173131 0.545334 0.856336 O\n0.359602 0.027030 0.068826 P\n0.972970 0.640398 0.931174 P\n0.020302 0.979698 0.000000 S\n0.856227 0.520275 0.194808 Se\n0.388260 0.309467 0.297794 Se\n0.690533 0.611740 0.702206 Se\n0.479725 0.143773 0.805192 Se\n",
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{
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"structure_string": "Hf1 Zr1 Ti1 Ni1 As4 Pd3\n1.0\n6.448464 0.000000 0.000000\n0.000000 3.894604 0.000000\n-0.042108 0.000000 7.591290\nAs Hf Ni Pd Ti Zr\n4 1 1 3 1 1\ndirect\n0.247895 0.500000 0.126671 As\n0.744095 0.500000 0.384230 As\n0.237480 0.000000 0.629361 As\n0.793479 0.000000 0.860728 As\n0.965843 0.000000 0.181717 Hf\n0.852077 0.000000 0.550900 Ni\n0.653085 0.500000 0.062772 Pd\n0.140655 0.500000 0.446178 Pd\n0.368772 0.000000 0.943294 Pd\n0.460621 0.000000 0.321684 Ti\n0.533970 0.500000 0.689724 Zr\n",
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}