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{
"id": "jvasp-9434",
"created_at": "2022-09-04T14:37:19.750160Z",
"updated_at": "2022-09-04T14:37:19.750189Z",
"structure_string": "Nd4 Cu4 Se8\n1.0\n0.000000 6.717777 0.007594\n7.510783 0.000000 0.000000\n0.000000 -0.826075 -7.177131\nNd Cu Se\n4 4 8\ndirect\n0.307459 0.545557 0.700597 Nd\n0.692542 0.045557 0.799404 Nd\n0.692542 0.454443 0.299404 Nd\n0.307459 0.954443 0.200597 Nd\n0.933410 0.838395 0.455403 Cu\n0.066592 0.161604 0.544597 Cu\n0.933410 0.661604 0.955403 Cu\n0.066591 0.338395 0.044597 Cu\n0.581458 0.723914 0.999027 Se\n0.581457 0.776086 0.499027 Se\n0.418544 0.223914 0.500974 Se\n0.418544 0.276086 0.000974 Se\n0.100682 0.610262 0.280927 Se\n0.899319 0.110262 0.219074 Se\n0.899319 0.389738 0.719074 Se\n0.100683 0.889738 0.780927 Se\n",
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{
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"updated_at": "2022-09-04T14:37:06.207963Z",
"structure_string": "Rb8 Sn2 O6\n1.0\n3.327176 9.650835 -0.147444\n-3.327176 9.650835 0.147444\n-2.598005 0.000000 6.475796\nRb Sn O\n8 2 6\ndirect\n0.597698 0.721870 0.808945 Rb\n0.457609 0.486858 0.721543 Rb\n0.037016 0.062904 0.741994 Rb\n0.347855 0.233119 0.880270 Rb\n0.278131 0.402302 0.308944 Rb\n0.513142 0.542391 0.221543 Rb\n0.937096 0.962985 0.241994 Rb\n0.766882 0.652145 0.380270 Rb\n0.875244 0.846894 0.722052 Sn\n0.153106 0.124756 0.222052 Sn\n0.165463 0.684899 0.947042 O\n0.033681 0.647635 0.542416 O\n0.315101 0.834537 0.447042 O\n0.352366 0.966319 0.042415 O\n0.708776 0.150796 0.528426 O\n0.849205 0.291224 0.028426 O\n",
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"formula_full": "Rb8 Sn2 O6",
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"formula_anonymous": "AB3C4",
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"spacegroup": 9
},
{
"id": "jvasp-11046",
"created_at": "2022-09-04T14:37:19.707826Z",
"updated_at": "2022-09-04T14:37:19.707836Z",
"structure_string": "Sr4 Mn2 Cu2 S2 O6\n1.0\n3.877164 0.000000 -0.000000\n-0.000000 3.877164 -0.000000\n0.000000 0.000000 15.832524\nSr Mn Cu S O\n4 2 2 2 6\ndirect\n0.500000 0.000000 0.184270 Sr\n0.000000 0.500000 0.815730 Sr\n0.500000 0.000000 0.413700 Sr\n0.000000 0.500000 0.586300 Sr\n0.000000 0.500000 0.305932 Mn\n0.500000 0.000000 0.694068 Mn\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.092040 S\n0.500000 0.000000 0.907960 S\n0.500000 0.500000 0.288580 O\n0.000000 0.000000 0.288580 O\n0.000000 0.000000 0.711420 O\n0.500000 0.500000 0.711420 O\n0.000000 0.500000 0.430437 O\n0.500000 0.000000 0.569563 O\n",
"nsites": 16,
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],
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"density": 5.215849750362551,
"density_atomic": 0.0672266521893736,
"volume": 238.0008445895673,
"volume_molar": 8.957966169482866,
"formula_full": "Sr4 Mn2 Cu2 S2 O6",
"formula_reduced": "Sr2MnCuSO3",
"formula_anonymous": "ABCD2E3",
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"spacegroup": 129
},
{
"id": "jvasp-9984",
"created_at": "2022-09-04T14:37:19.664695Z",
"updated_at": "2022-09-04T14:37:19.664720Z",
"structure_string": "Co1 Ag3 C6 N6\n1.0\n3.236579 -5.605919 -0.000000\n3.236579 5.605919 -0.000000\n0.000000 -0.000000 7.551127\nCo Ag C N\n1 3 6 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.770630 0.000000 0.151304 C\n0.000000 0.770630 0.151304 C\n0.229370 0.229370 0.151304 C\n0.000000 0.229370 0.848696 C\n0.229370 0.000000 0.848696 C\n0.770630 0.770630 0.848696 C\n0.000000 0.356235 0.739069 N\n0.356235 0.356235 0.260932 N\n0.000000 0.643765 0.260932 N\n0.643765 0.000000 0.260932 N\n0.356235 0.000000 0.739069 N\n0.643765 0.643765 0.739069 N\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.058390901729543844,
"volume": 274.0152922129739,
"volume_molar": 10.313491625619129,
"formula_full": "Co1 Ag3 C6 N6",
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},
{
"id": "jvasp-11347",
"created_at": "2022-09-04T14:37:19.638726Z",
"updated_at": "2022-09-04T14:37:19.638750Z",
"structure_string": "Ca2 Mn4 S10\n1.0\n0.000000 6.703719 -0.001073\n4.066428 0.000000 0.000000\n0.000000 -0.001897 -13.467080\nCa Mn S\n2 4 10\ndirect\n0.071335 0.500000 0.249993 Ca\n0.928656 0.000000 0.750004 Ca\n0.504454 0.000000 0.097964 Mn\n0.495553 0.500000 0.902041 Mn\n0.495551 0.500000 0.597959 Mn\n0.504455 0.000000 0.402038 Mn\n0.648930 0.500000 0.750000 S\n0.351073 0.000000 0.250002 S\n0.331596 0.500000 0.053413 S\n0.668403 0.000000 0.946587 S\n0.331599 0.500000 0.446587 S\n0.668402 0.000000 0.553411 S\n0.825961 0.000000 0.330009 S\n0.174037 0.500000 0.669989 S\n0.174035 0.500000 0.830014 S\n0.825955 0.000000 0.169986 S\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.806915014412037,
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"volume": 367.11517651846145,
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"formula_full": "Ca2 Mn4 S10",
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"formula_anonymous": "AB2C5",
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"spacegroup": 59
},
{
"id": "jvasp-10686",
"created_at": "2022-09-04T14:37:06.819305Z",
"updated_at": "2022-09-04T14:37:06.819330Z",
"structure_string": "Nd4 Cu4 S8\n1.0\n0.000000 6.498737 0.009086\n7.218368 0.000000 0.000000\n0.000000 -0.912183 -6.838782\nNd Cu S\n4 4 8\ndirect\n0.809360 0.950051 0.199456 Nd\n0.190641 0.450051 0.300543 Nd\n0.190641 0.049949 0.800543 Nd\n0.809360 0.549949 0.699456 Nd\n0.426105 0.663260 0.950927 Cu\n0.573896 0.336740 0.049072 Cu\n0.573896 0.163260 0.549072 Cu\n0.426105 0.836740 0.450927 Cu\n0.084161 0.725838 0.999774 S\n0.915840 0.225838 0.500225 S\n0.915839 0.274162 0.000226 S\n0.084161 0.774163 0.499774 S\n0.407426 0.113341 0.220346 S\n0.407426 0.386659 0.720346 S\n0.592575 0.886659 0.779653 S\n0.592575 0.613342 0.279653 S\n",
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],
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"density_atomic": 0.04988319240313805,
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"formula_full": "Nd4 Cu4 S8",
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"spacegroup": 14
},
{
"id": "jvasp-11376",
"created_at": "2022-09-04T14:37:06.862267Z",
"updated_at": "2022-09-04T14:37:06.862294Z",
"structure_string": "K4 Ta2 Ag2 S8\n1.0\n5.741353 0.000000 1.503223\n2.870676 6.558094 0.751612\n0.027550 -0.000000 11.610542\nK Ta Ag S\n4 2 2 8\ndirect\n0.193412 0.250000 0.613175 K\n0.806588 0.750000 0.386825 K\n0.556588 0.250000 0.886825 K\n0.443413 0.750000 0.113175 K\n0.625000 0.750000 0.750000 Ta\n0.375000 0.250000 0.250000 Ta\n0.125001 0.750000 0.750000 Ag\n0.875000 0.250000 0.250000 Ag\n0.883932 0.539689 0.869124 S\n0.792745 0.960310 0.630875 S\n0.576380 0.539689 0.630876 S\n0.246945 0.960310 0.869124 S\n0.116068 0.460311 0.130876 S\n0.753056 0.039689 0.130876 S\n0.423621 0.460311 0.369124 S\n0.207255 0.039689 0.369124 S\n",
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"spacegroup": 70
},
{
"id": "jvasp-11043",
"created_at": "2022-09-04T14:37:19.680077Z",
"updated_at": "2022-09-04T14:37:19.680090Z",
"structure_string": "Mg4 Ni4 O8\n1.0\n2.875858 0.004135 -0.000404\n1.413593 7.891427 0.419234\n1.428860 1.178476 8.218829\nMg Ni O\n4 4 8\ndirect\n0.363525 0.217484 0.052734 Mg\n0.636474 0.782517 0.947266 Mg\n0.070877 0.166845 0.693352 Mg\n0.929122 0.833156 0.306648 Mg\n0.642220 0.518489 0.198648 Ni\n0.251179 0.129723 0.367819 Ni\n0.748820 0.870278 0.632181 Ni\n0.357779 0.481513 0.801352 Ni\n0.798081 0.633888 0.769584 O\n0.342237 0.854451 0.460000 O\n0.657762 0.145550 0.540000 O\n0.201918 0.366114 0.230416 O\n0.088211 0.693189 0.133303 O\n0.868860 0.073766 0.185265 O\n0.911788 0.306812 0.866697 O\n0.131139 0.926236 0.814735 O\n",
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],
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"formula_full": "Mg4 Ni4 O8",
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"spacegroup": 12
},
{
"id": "jvasp-9973",
"created_at": "2022-09-04T14:37:19.574684Z",
"updated_at": "2022-09-04T14:37:19.574699Z",
"structure_string": "Li2 Ta2 Ge2 O10\n1.0\n5.263670 0.023819 -1.892107\n-1.057642 5.156373 -1.892107\n-0.011963 -0.014733 7.553262\nLi Ta Ge O\n2 2 2 10\ndirect\n0.693513 0.306487 0.250000 Li\n0.306488 0.693513 0.750000 Li\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.637049 0.362952 0.750000 Ge\n0.362952 0.637049 0.250000 Ge\n0.755998 0.233892 0.554670 O\n0.244003 0.766108 0.445330 O\n0.233892 0.755997 0.054670 O\n0.309414 0.293448 0.152896 O\n0.932728 0.067272 0.250000 O\n0.067273 0.932728 0.750000 O\n0.706552 0.690586 0.347104 O\n0.293449 0.309414 0.652896 O\n0.690587 0.706552 0.847104 O\n0.766109 0.244003 0.945330 O\n",
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"volume": 204.90434101563923,
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"formula_full": "Li2 Ta2 Ge2 O10",
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"spacegroup": 15
},
{
"id": "jvasp-9547",
"created_at": "2022-09-04T14:37:27.394443Z",
"updated_at": "2022-09-04T14:37:27.394462Z",
"structure_string": "Mg4 Mn4 O8\n1.0\n3.039295 0.263822 -0.271285\n-0.741973 7.409896 -1.083654\n-2.260007 -1.618437 7.667699\nMg Mn O\n4 4 8\ndirect\n0.562170 0.948350 0.800625 Mg\n0.429736 0.072867 0.168102 Mg\n0.185514 0.321335 0.923925 Mg\n0.806422 0.699872 0.044808 Mg\n0.680541 0.825301 0.418951 Mn\n-0.061308 0.573736 0.677094 Mn\n0.053262 0.447470 0.291634 Mn\n0.311357 0.195907 0.549772 Mn\n0.675913 0.315305 0.414290 O\n0.421090 0.573468 0.159482 O\n0.570865 0.447736 0.809247 O\n0.316004 0.705902 0.554440 O\n0.044675 0.947118 0.283075 O\n0.188569 0.828393 0.926982 O\n-0.052786 0.074089 0.685653 O\n-0.196642 0.192812 0.041741 O\n",
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},
{
"id": "jvasp-9643",
"created_at": "2022-09-04T14:37:19.548194Z",
"updated_at": "2022-09-04T14:37:19.548219Z",
"structure_string": "Ta2 Re2 O12\n1.0\n0.000000 5.249364 -0.001754\n7.475376 0.000000 0.000000\n0.000000 -0.005021 -5.417014\nTa Re O\n2 2 12\ndirect\n0.000000 0.000000 0.500000 Ta\n0.000000 0.500000 0.500000 Ta\n0.500000 0.000000 -0.000000 Re\n0.500000 0.500000 -0.000000 Re\n0.219518 0.455387 0.796465 O\n0.701852 0.543911 0.722976 O\n0.780482 0.544614 0.203534 O\n0.298148 0.043910 0.277023 O\n0.904325 0.250000 0.486122 O\n0.298148 0.456090 0.277023 O\n0.701852 0.956090 0.722976 O\n0.219518 0.044613 0.796465 O\n0.413039 0.750000 0.012030 O\n0.780482 0.955387 0.203534 O\n0.586960 0.250000 0.987968 O\n0.095674 0.750000 0.513877 O\n",
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"volume": 212.56894786087102,
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"formula_full": "Ta2 Re2 O12",
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"formula_anonymous": "ABC6",
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},
{
"id": "jvasp-10979",
"created_at": "2022-09-04T14:37:19.783478Z",
"updated_at": "2022-09-04T14:37:19.783499Z",
"structure_string": "Ag6 P2 S8\n1.0\n6.452646 0.000000 0.000000\n0.000000 6.974871 0.000000\n0.000000 0.000000 7.624750\nAg P S\n6 2 8\ndirect\n0.936179 0.789119 0.288045 Ag\n0.436179 0.210881 0.211955 Ag\n0.436179 0.210881 0.788045 Ag\n0.936179 0.789119 0.711955 Ag\n0.349468 0.658243 0.500000 Ag\n0.849468 0.341757 0.000000 Ag\n0.410343 0.699394 0.000000 P\n0.910343 0.300606 0.500000 P\n0.313954 0.853352 0.779707 S\n0.813955 0.146648 0.720293 S\n0.762529 0.565453 0.500000 S\n0.262529 0.434547 0.000000 S\n0.813955 0.146648 0.279707 S\n0.313954 0.853352 0.220293 S\n0.730298 0.690575 0.000000 S\n0.230298 0.309425 0.500000 S\n",
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}
]
}