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{
"id": "jvasp-13092",
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"updated_at": "2022-09-04T14:36:59.106523Z",
"structure_string": "Ba2 C8 O8\n1.0\n5.783638 0.000000 -2.638046\n-1.203271 5.657085 -2.638046\n0.029681 0.036658 7.724104\nBa C O\n2 8 8\ndirect\n0.250000 0.250000 0.500000 Ba\n0.750000 0.750001 0.499999 Ba\n0.359866 0.859866 0.882997 C\n0.859866 0.523132 0.882997 C\n0.140135 0.476869 0.117002 C\n0.976869 0.640135 0.117001 C\n0.476869 0.976869 0.117002 C\n0.523132 0.023132 0.882997 C\n0.023132 0.359866 0.882998 C\n0.640135 0.140135 0.117002 C\n0.950430 0.810499 0.260927 O\n0.549571 0.049571 0.739072 O\n0.450430 0.950430 0.260927 O\n0.810499 0.310499 0.260927 O\n0.310499 0.450430 0.260927 O\n0.689502 0.549571 0.739072 O\n0.189502 0.689502 0.739072 O\n0.049571 0.189502 0.739072 O\n",
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{
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"structure_string": "Y2 Al2 Si2\n1.0\n4.017023 0.000000 0.000000\n-2.008511 5.179766 0.000000\n-0.000000 -0.000000 5.737490\nY Al Si\n2 2 2\ndirect\n0.693308 0.386619 0.250000 Y\n0.306692 0.613382 0.750000 Y\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.601480 0.202961 0.750000 Si\n0.398520 0.797039 0.250000 Si\n",
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{
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"structure_string": "Sr1 Zr1 Zn1\n1.0\n0.000000 3.467157 3.467157\n3.467157 0.000000 3.467157\n3.467157 3.467157 0.000000\nSr Zr Zn\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.250000 0.250000 Zr\n0.500000 0.500000 0.500000 Zn\n",
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{
"id": "jvasp-49387",
"created_at": "2022-09-04T14:36:59.129773Z",
"updated_at": "2022-09-04T14:36:59.129794Z",
"structure_string": "Ca8 V4 N12\n1.0\n5.593152 -0.000000 0.228013\n2.796576 5.207212 0.114006\n-0.001046 0.000000 11.613302\nCa V N\n8 4 12\ndirect\n0.535569 0.406719 0.147910 Ca\n0.384811 0.774720 0.422760 Ca\n0.615189 0.225279 0.577240 Ca\n0.159531 0.225279 0.922760 Ca\n0.942287 0.593281 0.647910 Ca\n0.464432 0.593281 0.852090 Ca\n0.057713 0.406719 0.352090 Ca\n0.840469 0.774720 0.077240 Ca\n0.768261 0.998939 0.337816 V\n0.231739 0.001061 0.662184 V\n0.767199 0.001061 0.837816 V\n0.232801 0.998939 0.162184 V\n0.907696 0.184607 0.750000 N\n0.807562 0.814143 0.463138 N\n0.621704 0.185857 0.963138 N\n0.337341 0.672976 0.628456 N\n0.989682 0.672976 0.871544 N\n0.662658 0.327023 0.371544 N\n0.010318 0.327023 0.128456 N\n0.504900 0.990202 0.250000 N\n0.495100 0.009797 0.750000 N\n0.092304 0.815393 0.250000 N\n0.378296 0.814143 0.036862 N\n0.192438 0.185857 0.536861 N\n",
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"elements": [
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{
"id": "jvasp-13010",
"created_at": "2022-09-04T14:36:59.129458Z",
"updated_at": "2022-09-04T14:36:59.129480Z",
"structure_string": "P4 Pd2 O12\n1.0\n4.243869 0.000000 0.000000\n0.000000 4.546261 0.000000\n0.000000 0.000000 12.619469\nP Pd O\n4 2 12\ndirect\n0.500000 0.500000 0.328283 P\n0.000000 0.500000 0.171717 P\n0.500000 0.500000 0.671717 P\n0.000000 0.500000 0.828283 P\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.178227 0.736412 0.886762 O\n0.678227 0.263588 0.613238 O\n0.321773 0.736412 0.613238 O\n0.821773 0.263588 0.886762 O\n0.321773 0.736412 0.386762 O\n0.250000 0.347932 0.750000 O\n0.750000 0.652068 0.750000 O\n0.178227 0.736412 0.113238 O\n0.250000 0.347932 0.250000 O\n0.750000 0.652068 0.250000 O\n0.821773 0.263588 0.113238 O\n0.678227 0.263588 0.386762 O\n",
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"formula_full": "P4 Pd2 O12",
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{
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"created_at": "2022-09-04T14:36:59.141571Z",
"updated_at": "2022-09-04T14:36:59.141592Z",
"structure_string": "Ca2 Cd1 N2\n1.0\n3.454387 -0.000220 -0.885944\n-3.681295 3.447147 -0.000000\n0.010539 0.011255 7.215680\nCa Cd N\n2 1 2\ndirect\n0.661470 0.330735 0.161527 Ca\n0.338532 0.669265 0.838474 Ca\n-0.000001 -0.000001 0.500000 Cd\n0.308406 0.154203 0.808265 N\n0.691595 0.845796 0.191736 N\n",
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"volume": 85.98577774334711,
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"formula_full": "Ca2 Cd1 N2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
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{
"id": "jvasp-15342",
"created_at": "2022-09-04T14:36:59.143658Z",
"updated_at": "2022-09-04T14:36:59.143687Z",
"structure_string": "K2 Mn2 Sb2\n1.0\n4.634861 0.000000 0.000000\n0.000000 4.634861 0.000000\n0.000000 0.000000 8.133209\nK Mn Sb\n2 2 2\ndirect\n0.000000 0.500000 0.650983 K\n0.500000 0.000000 0.349017 K\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.189797 Sb\n0.500000 0.000000 0.810203 Sb\n",
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"formula_full": "K2 Mn2 Sb2",
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"spacegroup": 129
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{
"id": "jvasp-47482",
"created_at": "2022-09-04T14:36:59.151221Z",
"updated_at": "2022-09-04T14:36:59.151243Z",
"structure_string": "Cu1 Ni3 O4\n1.0\n0.000000 2.037386 2.037386\n-4.533848 2.028201 -2.028201\n-4.533848 -2.028201 2.028201\nCu Ni O\n1 3 4\ndirect\n0.000000 0.500000 0.500000 Cu\n0.500001 0.500000 0.000000 Ni\n0.500001 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.784576 0.784576 O\n0.500001 0.745041 0.254959 O\n0.500001 0.254959 0.745041 O\n0.000000 0.215424 0.215424 O\n",
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"spacegroup": 65
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{
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"created_at": "2022-09-04T14:36:59.167025Z",
"updated_at": "2022-09-04T14:36:59.167053Z",
"structure_string": "Nb6 Sn2 H2\n1.0\n5.400679 0.001389 0.000000\n-0.019697 5.400643 0.000000\n-0.000000 0.000000 5.378922\nNb Sn H\n6 2 2\ndirect\n0.253106 0.508951 0.250000 Nb\n0.990000 0.990000 -0.000000 Nb\n0.508952 0.253106 0.750000 Nb\n0.745530 0.512000 0.250000 Nb\n0.990000 0.990000 0.500000 Nb\n0.512000 0.745529 0.750000 Nb\n0.496662 0.003974 0.250000 Sn\n0.003974 0.496662 0.750000 Sn\n0.997738 0.252039 0.250000 H\n0.252039 0.997737 0.750000 H\n",
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{
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"created_at": "2022-09-04T14:36:59.170618Z",
"updated_at": "2022-09-04T14:36:59.170637Z",
"structure_string": "Na1 Y1 S2\n1.0\n3.800026 -0.005416 5.866790\n1.729983 3.383399 5.866790\n-0.008867 -0.005416 6.989946\nNa Y S\n1 1 2\ndirect\n0.500000 0.499999 0.500001 Na\n0.000000 0.000000 0.000000 Y\n0.256774 0.256773 0.256774 S\n0.743226 0.743225 0.743227 S\n",
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{
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"created_at": "2022-09-04T14:36:59.174874Z",
"updated_at": "2022-09-04T14:36:59.174896Z",
"structure_string": "In4 Te4 Br4\n1.0\n0.000000 7.359307 0.166094\n7.652814 0.000000 0.000000\n0.000000 -3.851957 -7.598106\nIn Te Br\n4 4 4\ndirect\n0.977251 0.700797 0.117005 In\n0.022749 0.200797 0.382996 In\n0.022749 0.299203 0.882996 In\n0.977251 0.799203 0.617005 In\n0.225183 0.869622 0.444199 Te\n0.774818 0.369623 0.055802 Te\n0.774817 0.130377 0.555802 Te\n0.225183 0.630377 0.944199 Te\n0.678562 0.903687 0.912473 Br\n0.321439 0.403687 0.587529 Br\n0.321439 0.096313 0.087528 Br\n0.678562 0.596313 0.412472 Br\n",
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{
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"created_at": "2022-09-04T14:36:59.185481Z",
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"structure_string": "Sr3 Mn2 O7\n1.0\n3.764384 0.000000 -0.698612\n-0.129652 3.762150 -0.698612\n-0.013150 -0.013610 10.420414\nSr Mn O\n3 2 7\ndirect\n0.499999 0.500000 0.000000 Sr\n0.316991 0.316993 0.633983 Sr\n0.683009 0.683007 0.366015 Sr\n0.097037 0.097037 0.194074 Mn\n0.902962 0.902963 0.805926 Mn\n0.904502 0.404504 0.809007 O\n0.404504 0.904504 0.809007 O\n0.095498 0.595496 0.190993 O\n0.595496 0.095496 0.190993 O\n0.807985 0.807987 0.615972 O\n0.000000 0.000000 0.000000 O\n0.192013 0.192013 0.384028 O\n",
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"formula_full": "Sr3 Mn2 O7",
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}