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{
"id": "jvasp-70349",
"created_at": "2022-09-04T14:36:05.668212Z",
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"structure_string": "Ca1 Be2 Ru1\n1.0\n-1.937328 1.937328 3.896892\n1.937328 -1.937328 3.896892\n1.937328 1.937328 -3.896892\nCa Be Ru\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Be\n0.250000 0.750000 0.500001 Be\n0.750000 0.250000 0.500001 Ru\n",
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{
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"structure_string": "Li8 Pt1 O6\n1.0\n4.816206 0.002611 3.425010\n1.768496 4.479763 3.425010\n0.003837 0.002611 5.909866\nLi Pt O\n8 1 6\ndirect\n0.343080 0.343079 0.343079 Li\n0.514303 0.900371 0.232274 Li\n0.232276 0.514301 0.900372 Li\n0.900374 0.232274 0.514301 Li\n0.485700 0.099628 0.767726 Li\n0.767727 0.485698 0.099628 Li\n0.656922 0.656920 0.656920 Li\n0.099629 0.767725 0.485699 Li\n0.000000 0.000000 0.000000 Pt\n0.237508 0.906663 0.613502 O\n0.093338 0.386498 0.762493 O\n0.762494 0.093336 0.386498 O\n0.613503 0.237506 0.906663 O\n0.906665 0.613501 0.237506 O\n0.386499 0.762493 0.093336 O\n",
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{
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"updated_at": "2022-09-04T14:37:49.620077Z",
"structure_string": "Ba3 Al2 Ge2\n1.0\n4.262379 0.000000 -0.904002\n-0.264925 4.971859 -1.249126\n0.019693 0.012319 10.593434\nBa Al Ge\n3 2 2\ndirect\n0.814921 0.814928 0.629844 Ba\n0.500000 -0.000000 0.000000 Ba\n0.185078 0.185072 0.370156 Ba\n0.934948 0.434955 0.869898 Al\n0.065051 0.565046 0.130102 Al\n0.363925 0.363936 0.727852 Ge\n0.636073 0.636065 0.272148 Ge\n",
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"spacegroup": 71
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{
"id": "jvasp-119588",
"created_at": "2022-09-04T14:38:51.754848Z",
"updated_at": "2022-09-04T14:38:51.754871Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.812718 0.101589 -0.278694\n-0.133046 5.675239 0.686121\n0.007166 -0.103930 14.368233\nLi Mn Co O\n8 2 4 14\ndirect\n0.998594 0.495028 0.997142 Li\n0.575117 0.213727 0.150027 Li\n0.153546 0.940293 0.306943 Li\n0.424509 0.783142 0.849061 Li\n0.854246 0.075529 0.708496 Li\n0.277971 0.351143 0.556342 Li\n0.715377 0.641596 0.430859 Li\n0.715354 0.146286 0.430765 Li\n-0.000915 -0.002645 0.998123 Mn\n0.572574 0.713811 0.144950 Mn\n0.856629 0.570083 0.713349 Co\n0.428119 0.284563 0.856198 Co\n0.144923 0.424727 0.289622 Co\n0.284153 0.862645 0.568615 Co\n0.790135 0.625802 0.580015 O\n0.497427 0.231718 0.995260 O\n0.067683 0.951887 0.135653 O\n0.638365 0.668633 0.277042 O\n0.925305 0.512816 0.851070 O\n0.353932 0.799184 0.708448 O\n0.786170 0.083556 0.573129 O\n0.208759 0.400902 0.417470 O\n0.502039 0.760508 0.003553 O\n0.072931 0.483272 0.145204 O\n0.643337 0.206027 0.285953 O\n0.931668 0.048348 0.862793 O\n0.361489 0.339747 0.722624 O\n0.220568 0.887675 0.441295 O\n",
"nsites": 28,
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"elements": [
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "jvasp-88170",
"created_at": "2022-09-04T14:36:13.065821Z",
"updated_at": "2022-09-04T14:36:13.065851Z",
"structure_string": "Hg4 N24\n1.0\n6.264121 0.000000 0.000000\n0.000000 6.283415 0.000000\n0.000000 0.000000 10.631395\nHg N\n4 24\ndirect\n0.762603 0.765372 0.964840 Hg\n0.237397 0.265372 0.035160 Hg\n0.237397 0.765372 0.464840 Hg\n0.762603 0.265372 0.535160 Hg\n0.947448 0.618912 0.417440 N\n0.608822 0.270433 0.882117 N\n0.881758 0.119101 0.190006 N\n0.804302 0.605621 0.211646 N\n0.118242 0.619101 0.809994 N\n0.528580 0.884335 0.539080 N\n0.052552 0.118913 0.582560 N\n0.471420 0.384336 0.460919 N\n0.528580 0.384336 0.960919 N\n0.947448 0.118913 0.082560 N\n0.608822 0.770432 0.617883 N\n0.195698 0.105621 0.788354 N\n0.304737 0.167225 0.307345 N\n0.304737 0.667224 0.192655 N\n0.052552 0.618912 0.917439 N\n0.391178 0.270433 0.382117 N\n0.118242 0.119101 0.690005 N\n0.195698 0.605621 0.711646 N\n0.471420 0.884335 0.039081 N\n0.695263 0.167225 0.807345 N\n0.391178 0.770432 0.117883 N\n0.695263 0.667224 0.692655 N\n0.804302 0.105621 0.288354 N\n0.881758 0.619101 0.309994 N\n",
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"density_atomic": 0.06691321460332507,
"volume": 418.4524710999106,
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"formula_full": "Hg4 N24",
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"spacegroup": 29
},
{
"id": "jvasp-30349",
"created_at": "2022-09-04T14:36:36.865070Z",
"updated_at": "2022-09-04T14:36:36.865095Z",
"structure_string": "Mn2 O4\n1.0\n-0.407970 2.852426 -0.000025\n-8.632215 -2.685758 0.094628\n-0.407434 1.397171 2.486935\nMn O\n2 4\ndirect\n0.000039 0.500012 0.499988 Mn\n0.999958 0.999987 0.000016 Mn\n0.262061 0.892829 0.368964 O\n0.404572 0.607139 0.797722 O\n0.595504 0.392884 0.202256 O\n0.737859 0.107145 0.631066 O\n",
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"density_atomic": 0.09389019105871355,
"volume": 63.90443913622397,
"volume_molar": 6.414025461119892,
"formula_full": "Mn2 O4",
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"spacegroup": 166
},
{
"id": "jvasp-9291",
"created_at": "2022-09-04T14:37:28.507186Z",
"updated_at": "2022-09-04T14:37:28.507210Z",
"structure_string": "Ca4 Cu4 O8\n1.0\n3.862080 0.055655 -0.070601\n-0.615029 6.931492 0.452063\n-1.602343 -1.648001 7.364589\nCa Cu O\n4 4 8\ndirect\n0.894351 0.134798 0.306632 Ca\n0.085414 0.842563 0.701515 Ca\n0.766813 0.714928 0.024973 Ca\n0.212935 0.262446 -0.016829 Ca\n0.602852 0.151957 0.650821 Cu\n0.287224 0.452212 0.639204 Cu\n0.692581 0.525150 0.368951 Cu\n0.376980 0.825414 0.357325 Cu\n0.875197 0.800356 0.351883 O\n0.792960 0.397917 0.147479 O\n0.186798 0.579443 0.860666 O\n0.104616 0.177008 0.656264 O\n0.683679 0.012682 0.851092 O\n0.486693 0.299306 0.452258 O\n0.296106 0.964683 0.157056 O\n0.493088 0.678059 0.555889 O\n",
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"volume": 199.38319956749584,
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{
"id": "jvasp-111917",
"created_at": "2022-09-04T14:38:42.695738Z",
"updated_at": "2022-09-04T14:38:42.695774Z",
"structure_string": "Li4 Mn6 Cr2 O16\n1.0\n5.696187 0.000000 0.000000\n-2.848094 4.933042 -0.000000\n-0.000000 -0.000000 9.382724\nLi Mn Cr O\n4 6 2 16\ndirect\n0.333334 0.666667 0.897275 Li\n0.000000 0.000000 0.996610 Li\n0.000000 0.000000 0.496610 Li\n0.666668 0.333333 0.397275 Li\n0.830737 0.661473 0.714190 Mn\n0.338527 0.169263 0.714190 Mn\n0.830737 0.169263 0.714190 Mn\n0.169264 0.338527 0.214190 Mn\n0.169264 0.830736 0.214190 Mn\n0.661474 0.830736 0.214190 Mn\n0.333334 0.666667 0.486216 Cr\n0.666668 0.333333 0.986216 Cr\n0.324999 0.162499 0.099689 O\n0.837502 0.675001 0.099689 O\n0.666668 0.333333 0.606688 O\n0.517887 0.035772 0.837891 O\n0.517887 0.482114 0.837891 O\n0.675002 0.837501 0.599689 O\n0.482114 0.517886 0.337891 O\n0.035772 0.517886 0.337891 O\n0.162499 0.324999 0.599689 O\n0.000000 0.000000 0.811492 O\n0.000000 0.000000 0.311492 O\n0.333334 0.666667 0.106688 O\n0.964229 0.482114 0.837891 O\n0.162500 0.837501 0.599689 O\n0.482114 0.964228 0.337891 O\n0.837502 0.162499 0.099689 O\n",
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"volume": 263.65013180674293,
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"formula_full": "Li4 Mn6 Cr2 O16",
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{
"id": "jvasp-91354",
"created_at": "2022-09-04T14:35:45.741531Z",
"updated_at": "2022-09-04T14:35:45.741556Z",
"structure_string": "V4 Cu3 S8\n1.0\n5.878234 0.000000 3.001727\n2.157070 5.542904 3.032335\n-0.033149 -0.011112 7.321404\nV Cu S\n4 3 8\ndirect\n0.014706 -0.031075 0.001663 V\n0.527530 0.952738 0.992201 V\n0.515135 0.547773 0.989233 V\n0.947857 0.547773 0.989233 V\n0.333071 0.909290 0.424566 Cu\n0.887114 0.333644 0.434119 Cu\n0.345122 0.333644 0.434119 Cu\n0.232137 0.240148 0.788776 S\n0.738937 0.240148 0.788777 S\n0.246230 0.755996 0.245514 S\n0.752258 0.755996 0.245515 S\n0.244107 0.740247 0.771535 S\n0.270457 0.283242 0.175844 S\n0.753261 0.764652 0.728825 S\n0.760072 0.257279 0.222577 S\n",
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{
"id": "jvasp-35958",
"created_at": "2022-09-04T14:37:12.485932Z",
"updated_at": "2022-09-04T14:37:12.485943Z",
"structure_string": "Ca1 Fe1 O3\n1.0\n3.753680 -0.000000 -0.000000\n-0.000000 3.753680 0.000000\n-0.000000 -0.000000 3.753680\nCa Fe O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
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},
{
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"created_at": "2022-09-04T14:38:33.239248Z",
"updated_at": "2022-09-04T14:38:33.239273Z",
"structure_string": "K2 Li14 Pb3 O14\n1.0\n6.547872 -0.000000 -3.156526\n-1.829061 6.785737 -3.794189\n0.024837 0.015224 8.421211\nK Li Pb O\n2 14 3 14\ndirect\n0.242375 0.500000 -0.000000 K\n0.757625 0.500000 -0.000000 K\n0.139370 0.709549 0.733094 Li\n0.860630 0.976456 0.266906 Li\n0.593724 0.023544 0.733093 Li\n0.500000 0.841347 -0.000000 Li\n0.500000 0.158653 -0.000000 Li\n0.769607 0.414319 0.539213 Li\n0.230393 0.585680 0.460787 Li\n0.230393 0.875106 0.460787 Li\n0.769607 0.124894 0.539213 Li\n0.593724 0.709549 0.733093 Li\n0.860630 0.290451 0.266906 Li\n0.406276 0.976456 0.266906 Li\n0.139370 0.023544 0.733094 Li\n0.406276 0.290451 0.266906 Li\n0.727144 0.727144 0.454288 Pb\n0.000000 0.000000 0.000000 Pb\n0.272857 0.272856 0.545712 Pb\n0.045367 0.751521 0.503042 O\n0.542325 0.248479 0.496958 O\n0.954633 0.248479 0.496957 O\n0.457675 0.751521 0.503042 O\n0.702404 0.000000 -0.000000 O\n0.297596 0.000000 -0.000000 O\n0.873357 0.682234 0.746713 O\n0.126643 0.317766 0.253286 O\n0.126644 0.935521 0.253287 O\n0.873357 0.064480 0.746713 O\n0.626042 0.408908 0.252084 O\n0.373959 0.591092 0.747915 O\n0.373958 0.156823 0.747915 O\n0.626042 0.843177 0.252084 O\n",
"nsites": 33,
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"elements": [
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],
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"volume": 375.17051434760816,
"volume_molar": 6.84645347394817,
"formula_full": "K2 Li14 Pb3 O14",
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"formula_anonymous": "A2B3C14D14",
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{
"id": "jvasp-64377",
"created_at": "2022-09-04T14:35:41.716842Z",
"updated_at": "2022-09-04T14:35:41.716860Z",
"structure_string": "Ba4 Li1 Hf1\n1.0\n0.000000 5.129875 5.129875\n5.129875 -0.000000 5.129875\n5.129875 5.129875 0.000000\nBa Li Hf\n4 1 1\ndirect\n0.128069 0.623976 0.623976 Ba\n0.623976 0.623976 0.623976 Ba\n0.623976 0.128069 0.623976 Ba\n0.623976 0.623976 0.128069 Ba\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Hf\n",
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],
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"volume": 269.99165680593364,
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}
]
}