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{
"id": "jvasp-118828",
"created_at": "2022-09-04T14:38:50.292204Z",
"updated_at": "2022-09-04T14:38:50.292235Z",
"structure_string": "Ca2 Cu1 As2\n1.0\n3.656771 -2.867434 0.508259\n3.656771 2.867434 0.508259\n-1.643339 0.000000 5.752699\nCa Cu As\n2 1 2\ndirect\n0.321623 0.321623 0.742786 Ca\n0.678378 0.678378 0.257215 Ca\n0.000000 0.000000 0.000000 Cu\n0.274117 0.274117 0.243753 As\n0.725884 0.725884 0.756248 As\n",
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{
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"structure_string": "Li5 Mn2 Co1 O8\n1.0\n5.037060 0.001371 3.849185\n4.229562 2.735467 3.849185\n-0.001303 -0.000384 9.680538\nLi Mn Co O\n5 2 1 8\ndirect\n0.116890 0.116892 0.620554 Li\n0.378534 0.378537 0.851677 Li\n0.624742 0.624743 0.133168 Li\n0.879824 0.879826 0.393256 Li\n0.493647 0.493648 0.512009 Li\n0.003458 0.003461 0.996152 Mn\n0.241796 0.241797 0.258094 Mn\n0.753502 0.753505 0.743921 Co\n0.185239 0.185241 0.922403 O\n0.443337 0.443338 0.166743 O\n0.700780 0.700781 0.413876 O\n0.926651 0.926654 0.691126 O\n0.078357 0.078358 0.302863 O\n0.300323 0.300325 0.586133 O\n0.558128 0.558130 0.829459 O\n0.814778 0.814780 0.078558 O\n",
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{
"id": "jvasp-119213",
"created_at": "2022-09-04T14:38:50.296930Z",
"updated_at": "2022-09-04T14:38:50.296945Z",
"structure_string": "Ba2 Nd1 Tl1 Cu2 O7\n1.0\n3.909471 -0.000000 0.000000\n0.000000 3.932126 0.000000\n-0.000000 -0.000000 12.735752\nBa Nd Tl Cu O\n2 1 1 2 7\ndirect\n0.500000 0.498435 0.793859 Ba\n0.500000 0.498435 0.206141 Ba\n0.500000 0.497517 0.500000 Nd\n-0.000000 0.940070 -0.000000 Tl\n-0.000000 0.998229 0.635114 Cu\n-0.000000 0.998229 0.364886 Cu\n0.500000 0.996806 0.619429 O\n-0.000000 0.498243 0.620161 O\n0.500000 0.996806 0.380571 O\n-0.000000 0.498243 0.379839 O\n-0.000000 0.013120 0.832532 O\n-0.000000 0.013120 0.167468 O\n0.500000 0.600958 -0.000000 O\n",
"nsites": 13,
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],
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"density_atomic": 0.06640080385333667,
"volume": 195.78076236417044,
"volume_molar": 9.069379300439575,
"formula_full": "Ba2 Nd1 Tl1 Cu2 O7",
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{
"id": "jvasp-115480",
"created_at": "2022-09-04T14:38:50.298475Z",
"updated_at": "2022-09-04T14:38:50.298491Z",
"structure_string": "B2 Br2\n1.0\n5.438144 0.415854 0.553375\n-0.653265 -6.085429 -0.024879\n-1.564682 -0.667219 -2.721929\nB Br\n2 2\ndirect\n0.167533 0.047864 -0.037032 B\n0.361903 0.842185 0.260019 B\n0.533445 0.675213 0.014878 Br\n-0.004033 0.214822 0.208097 Br\n",
"nsites": 4,
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{
"id": "jvasp-118837",
"created_at": "2022-09-04T14:38:50.300749Z",
"updated_at": "2022-09-04T14:38:50.300776Z",
"structure_string": "Li2 Ca2 As2\n1.0\n4.882958 -0.000000 0.000000\n-0.000000 4.882958 -0.000000\n0.000000 -0.000000 6.853115\nLi Ca As\n2 2 2\ndirect\n0.500000 0.000000 0.407413 Li\n0.000000 0.500000 0.592588 Li\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.770392 As\n0.000000 0.500000 0.229609 As\n",
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{
"id": "jvasp-119222",
"created_at": "2022-09-04T14:38:50.302248Z",
"updated_at": "2022-09-04T14:38:50.302273Z",
"structure_string": "Hg4 As4 O16\n1.0\n9.936800 0.000000 0.000000\n-0.000000 3.867694 2.893039\n-0.000000 -0.656017 8.482150\nHg As O\n4 4 16\ndirect\n0.996197 0.183559 0.756617 Hg\n0.503803 0.183559 0.256617 Hg\n0.003803 0.816440 0.243384 Hg\n0.496197 0.816439 0.743384 Hg\n0.805418 0.511420 -0.040247 As\n0.694582 0.511420 0.459753 As\n0.194582 0.488579 0.040247 As\n0.305418 0.488579 0.540247 As\n0.868021 0.461012 0.457211 O\n0.631979 0.461011 0.957211 O\n0.343627 0.823340 0.322119 O\n0.156373 0.823340 0.822119 O\n0.656373 0.176658 0.677882 O\n0.843627 0.176658 0.177882 O\n0.382017 0.419967 0.739317 O\n0.356776 0.153804 0.527554 O\n0.617983 0.580032 0.260684 O\n0.882017 0.580031 0.760684 O\n0.368021 0.538987 0.042790 O\n0.143224 0.153805 0.027554 O\n0.643224 0.846194 0.472446 O\n0.856776 0.846194 -0.027554 O\n0.117983 0.419967 0.239317 O\n0.131979 0.538986 0.542790 O\n",
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"density_atomic": 0.06959565266094926,
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{
"id": "jvasp-117915",
"created_at": "2022-09-04T14:38:50.306224Z",
"updated_at": "2022-09-04T14:38:50.306248Z",
"structure_string": "C1 S1 N2\n1.0\n3.488008 -0.000000 -0.000000\n-0.000000 3.488008 0.000000\n0.000000 0.000000 4.668256\nC S N\n1 1 2\ndirect\n0.000000 0.000000 -0.118736 C\n0.500000 0.500000 0.090386 S\n0.000000 0.000000 0.628177 N\n0.500000 0.500000 0.400174 N\n",
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{
"id": "jvasp-119288",
"created_at": "2022-09-04T14:38:50.310579Z",
"updated_at": "2022-09-04T14:38:50.310606Z",
"structure_string": "Li2 Ga2 W4 O16\n1.0\n5.700089 -0.000000 0.000000\n0.000000 4.934866 0.060166\n-0.000000 -0.059608 9.320844\nLi Ga W O\n2 2 4 16\ndirect\n0.341075 0.250000 0.500000 Li\n0.658925 0.750000 0.500000 Li\n0.331656 0.250000 0.000000 Ga\n0.668344 0.750001 0.000000 Ga\n0.181913 0.755090 0.748375 W\n0.181913 0.744911 0.251626 W\n0.818088 0.255090 0.748374 W\n0.818088 0.244910 0.251625 W\n0.380125 0.899963 0.626309 O\n0.380125 0.600038 0.373691 O\n0.898478 0.563117 0.350603 O\n0.619875 0.100038 0.373691 O\n0.617912 0.089845 0.885543 O\n0.617912 0.410154 0.114456 O\n0.382089 0.910155 0.114457 O\n0.882463 0.926088 0.131038 O\n0.101522 0.436884 0.649397 O\n0.882463 0.573912 0.868963 O\n0.898478 0.936884 0.649397 O\n0.117537 0.426088 0.131037 O\n0.117537 0.073912 0.868962 O\n0.382089 0.589846 0.885543 O\n0.619875 0.399962 0.626309 O\n0.101522 0.063116 0.350603 O\n",
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{
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"created_at": "2022-09-04T14:38:50.312895Z",
"updated_at": "2022-09-04T14:38:50.312922Z",
"structure_string": "Sr8 Ir4 N12\n1.0\n6.277851 -0.006036 -0.265573\n-10.168749 4.932735 -0.000000\n-0.009123 -0.018806 12.460999\nSr Ir N\n8 4 12\ndirect\n0.440080 0.020176 0.855744 Sr\n0.559916 0.580094 0.644256 Sr\n0.559916 0.979821 0.144256 Sr\n0.440080 0.419903 0.355744 Sr\n0.533123 0.874790 0.575517 Sr\n0.466872 0.341665 0.924483 Sr\n0.466873 0.125207 0.424483 Sr\n0.533124 0.658333 0.075517 Sr\n0.408866 0.709669 0.332172 Ir\n0.591130 0.300802 0.167829 Ir\n0.591130 0.290328 0.667829 Ir\n0.408866 0.699196 0.832172 Ir\n-0.000001 0.000514 0.750000 N\n-0.000002 0.619506 0.750000 N\n-0.000001 0.380493 0.250000 N\n0.585485 0.123484 0.632909 N\n0.414512 0.537997 0.867091 N\n0.414511 0.876513 0.367091 N\n0.585485 0.462000 0.132909 N\n0.506212 0.158022 0.041940 N\n0.493785 0.651808 0.458060 N\n0.493784 0.841976 0.958060 N\n0.506211 0.348190 0.541940 N\n-0.000002 0.999484 0.250000 N\n",
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"structure_string": "Br2 O2\n1.0\n4.226016 -0.064451 0.353215\n0.983346 -4.236906 0.012001\n-0.687034 2.924487 -4.624262\nBr O\n2 2\ndirect\n0.069840 0.047245 0.973226 Br\n0.652114 0.278728 0.529390 Br\n0.479659 0.117358 0.088863 O\n0.865052 0.445096 0.948992 O\n",
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{
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"created_at": "2022-09-04T14:38:50.316655Z",
"updated_at": "2022-09-04T14:38:50.316672Z",
"structure_string": "Co5 Ni1 S8\n1.0\n5.715662 0.000000 3.299939\n1.905221 5.388777 3.299939\n0.000000 0.000000 6.599878\nCo Ni S\n5 1 8\ndirect\n0.625035 0.625036 0.124892 Co\n0.625035 0.124892 0.625036 Co\n0.124892 0.625036 0.625036 Co\n0.625035 0.625036 0.625036 Co\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Ni\n0.865935 0.865936 0.402194 S\n0.865936 0.402193 0.865937 S\n0.402193 0.865936 0.865936 S\n0.865935 0.865936 0.865937 S\n0.381980 0.381980 0.854062 S\n0.381980 0.854062 0.381980 S\n0.854061 0.381980 0.381980 S\n0.381980 0.381980 0.381980 S\n",
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}