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{
"id": "jvasp-58402",
"created_at": "2022-09-04T14:37:33.628697Z",
"updated_at": "2022-09-04T14:37:33.628714Z",
"structure_string": "Li8 Tb1 O6\n1.0\n5.019817 0.028926 3.734580\n1.892338 4.649565 3.734580\n0.042735 0.028926 6.256502\nTb Li O\n1 8 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.355850 0.355850 0.355849 Li\n0.506190 0.898087 0.225865 Li\n0.225866 0.506190 0.898086 Li\n0.898088 0.225866 0.506188 Li\n0.493812 0.101914 0.774134 Li\n0.774136 0.493811 0.101913 Li\n0.644151 0.644151 0.644149 Li\n0.101914 0.774135 0.493810 Li\n0.244375 0.897170 0.599202 O\n0.102831 0.400798 0.755625 O\n0.755627 0.102831 0.400796 O\n0.599204 0.244375 0.897169 O\n0.897171 0.599203 0.244373 O\n0.400798 0.755626 0.102829 O\n",
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{
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"structure_string": "U1 Mo6 S8\n1.0\n6.469720 0.004213 0.134172\n0.131505 6.468385 0.134171\n0.004297 0.004213 6.471109\nU Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 U\n0.437733 0.776651 0.578940 Mo\n0.776652 0.578939 0.437733 Mo\n0.578941 0.437732 0.776652 Mo\n0.562267 0.223347 0.421059 Mo\n0.223348 0.421059 0.562267 Mo\n0.421059 0.562266 0.223348 Mo\n0.760668 0.760667 0.760668 S\n0.239332 0.239332 0.239332 S\n0.241271 0.632782 0.873952 S\n0.632783 0.873951 0.241271 S\n0.873953 0.241270 0.632783 S\n0.758729 0.367216 0.126047 S\n0.367217 0.126047 0.758729 S\n0.126047 0.758728 0.367217 S\n",
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{
"id": "jvasp-43202",
"created_at": "2022-09-04T14:37:09.369137Z",
"updated_at": "2022-09-04T14:37:09.369157Z",
"structure_string": "Li3 Mn1 P2 H1 O8\n1.0\n5.033736 0.081895 0.022702\n-2.045691 4.633044 -0.021189\n0.002356 -0.058423 6.191428\nLi Mn P H O\n3 1 2 1 8\ndirect\n0.619723 0.223749 0.755876 Li\n0.000001 0.000000 0.500000 Li\n0.380278 0.776250 0.244124 Li\n0.000000 0.000000 0.000000 Mn\n0.638823 0.361965 0.248278 P\n0.361178 0.638034 0.751722 P\n0.000000 0.500000 0.500000 H\n0.754498 0.253429 0.050944 O\n0.781210 0.295781 0.458227 O\n0.309365 0.193651 0.265933 O\n0.275647 0.309024 0.757979 O\n0.724355 0.690975 0.242021 O\n0.690636 0.806347 0.734067 O\n0.218791 0.704218 0.541773 O\n0.245503 0.746570 0.949056 O\n",
"nsites": 15,
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],
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"formula_full": "Li3 Mn1 P2 H1 O8",
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"formula_anonymous": "ABC2D3E8",
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"spacegroup": 2
},
{
"id": "jvasp-35164",
"created_at": "2022-09-04T14:37:30.115888Z",
"updated_at": "2022-09-04T14:37:30.115925Z",
"structure_string": "Li4 Ca2 Mg1 Si2 N6\n1.0\n-0.022028 0.000000 -5.621906\n-2.930408 -4.903149 0.241172\n-2.930408 4.903149 0.241172\nLi Ca Mg Si N\n4 2 1 2 6\ndirect\n0.625653 0.988358 0.332416 Li\n0.625653 0.332416 0.988358 Li\n0.374349 0.011643 0.667585 Li\n0.374349 0.667585 0.011643 Li\n0.000000 0.322235 0.677765 Ca\n0.000000 0.677765 0.322235 Ca\n0.000000 0.000000 0.000000 Mg\n0.367998 0.319813 0.319813 Si\n0.632003 0.680188 0.680188 Si\n0.311345 0.623190 0.623190 N\n0.688656 0.376811 0.376811 N\n0.253009 0.031066 0.320787 N\n0.253009 0.320787 0.031066 N\n0.746992 0.968935 0.679214 N\n0.746992 0.679214 0.968935 N\n",
"nsites": 15,
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],
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"density_atomic": 0.0928184852285476,
"volume": 161.6057400965486,
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"formula_full": "Li4 Ca2 Mg1 Si2 N6",
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{
"id": "jvasp-50732",
"created_at": "2022-09-04T14:37:10.491105Z",
"updated_at": "2022-09-04T14:37:10.491133Z",
"structure_string": "Li4 Ti3 O8\n1.0\n2.923088 -5.093325 0.000000\n2.915919 5.058913 -0.024280\n0.000000 -3.385451 4.798451\nLi Ti O\n4 3 8\ndirect\n0.125001 0.875000 0.625000 Li\n0.125001 0.875000 0.125000 Li\n0.625001 0.875000 0.625000 Li\n0.625001 0.875000 0.125000 Li\n0.125000 0.375000 0.625000 Ti\n0.625001 0.375000 0.625000 Ti\n0.625001 0.375000 0.125000 Ti\n0.378608 0.135822 0.378608 O\n0.409445 0.149206 0.869880 O\n0.380120 0.600794 0.840555 O\n0.380120 0.600794 0.380119 O\n0.869881 0.149206 0.869880 O\n0.869881 0.149206 0.409445 O\n0.840556 0.600794 0.380119 O\n0.871393 0.614178 0.871392 O\n",
"nsites": 15,
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"volume": 141.98279534901653,
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"formula_full": "Li4 Ti3 O8",
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"formula_anonymous": "A3B4C8",
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"spacegroup": 166
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{
"id": "jvasp-11588",
"created_at": "2022-09-04T14:37:10.522372Z",
"updated_at": "2022-09-04T14:37:10.522394Z",
"structure_string": "Sr4 Ca1 Mn2 S2 O6\n1.0\n3.880405 -0.000000 -0.000000\n0.000000 3.880405 -0.000000\n-0.000000 -0.000000 16.845178\nSr Ca Mn S O\n4 1 2 2 6\ndirect\n0.000000 0.499999 0.796788 Sr\n0.499999 0.000000 0.203212 Sr\n0.000000 0.499999 0.581134 Sr\n0.499999 0.000000 0.418867 Sr\n0.499999 0.499999 0.000000 Ca\n0.499999 0.000000 0.682274 Mn\n0.000000 0.499999 0.317726 Mn\n0.499999 0.000000 0.888341 S\n0.000000 0.499999 0.111659 S\n0.000000 0.000000 0.698446 O\n0.499999 0.499999 0.698625 O\n0.499999 0.499999 0.301375 O\n0.000000 0.000000 0.301554 O\n0.499999 0.000000 0.565313 O\n0.000000 0.499999 0.434687 O\n",
"nsites": 15,
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],
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"volume": 253.64699147164873,
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"formula_full": "Sr4 Ca1 Mn2 S2 O6",
"formula_reduced": "Sr4CaMn2(SO3)2",
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{
"id": "jvasp-34569",
"created_at": "2022-09-04T14:37:10.527560Z",
"updated_at": "2022-09-04T14:37:10.527586Z",
"structure_string": "Tm6 O9\n1.0\n3.420287 -0.000000 0.000000\n-1.710143 6.787604 -1.226649\n0.000000 0.006237 8.475327\nTm O\n6 9\ndirect\n0.635163 0.270323 0.486721 Tm\n0.691046 0.382090 0.137325 Tm\n0.308956 0.617910 0.862675 Tm\n0.032603 0.065206 0.814056 Tm\n0.364839 0.729677 0.513280 Tm\n0.967399 0.934794 0.185944 Tm\n0.127523 0.255046 0.281580 O\n0.207199 0.414399 0.623037 O\n0.529735 0.059469 0.656593 O\n0.872479 0.744954 0.718420 O\n0.825470 0.650936 0.031411 O\n0.500000 0.000000 -0.000000 O\n0.174532 0.349063 0.968589 O\n0.792802 0.585601 0.376962 O\n0.470266 0.940530 0.343407 O\n",
"nsites": 15,
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"formula_full": "Tm6 O9",
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},
{
"id": "jvasp-9123",
"created_at": "2022-09-04T14:37:29.485602Z",
"updated_at": "2022-09-04T14:37:29.485628Z",
"structure_string": "Tb6 O9\n1.0\n3.525911 0.000000 0.000000\n-1.762955 6.913566 -1.237760\n0.000000 0.014040 8.690921\nTb O\n6 9\ndirect\n0.033158 0.066318 0.812969 Tb\n0.966840 0.933683 0.187031 Tb\n0.309465 0.618931 0.862585 Tb\n0.690534 0.381069 0.137415 Tb\n0.364979 0.729959 0.512691 Tb\n0.635020 0.270041 0.487309 Tb\n0.500000 0.000000 0.000000 O\n0.528339 0.056679 0.656116 O\n0.471660 0.943321 0.343885 O\n0.205569 0.411138 0.624368 O\n0.794430 0.588863 0.375632 O\n0.174890 0.349781 0.970191 O\n0.128198 0.256398 0.283034 O\n0.871801 0.743603 0.716966 O\n0.825108 0.650220 0.029809 O\n",
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"volume": 211.9165386481693,
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"formula_full": "Tb6 O9",
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{
"id": "jvasp-12725",
"created_at": "2022-09-04T14:37:09.661940Z",
"updated_at": "2022-09-04T14:37:09.661964Z",
"structure_string": "Na6 Mn1 Cl8\n1.0\n6.824514 0.000000 3.940134\n2.274838 6.434213 3.940134\n0.000000 0.000000 7.880271\nNa Mn Cl\n6 1 8\ndirect\n0.500000 -0.000000 -0.000000 Na\n-0.000000 -0.000000 0.500000 Na\n0.500000 0.500000 -0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.500000 -0.000000 Na\n0.500000 -0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Cl\n0.750000 0.750000 0.749999 Cl\n0.769911 0.230089 0.230089 Cl\n0.769911 0.769911 0.230088 Cl\n0.230089 0.230089 0.769911 Cl\n0.769911 0.230089 0.769911 Cl\n0.230089 0.769911 0.230089 Cl\n0.230089 0.769911 0.769910 Cl\n",
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{
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"created_at": "2022-09-04T14:37:18.465237Z",
"updated_at": "2022-09-04T14:37:18.465263Z",
"structure_string": "Ca1 V4 O10\n1.0\n3.621500 0.000000 0.000000\n0.000000 4.695663 0.000000\n0.000000 0.000000 11.420194\nCa V O\n1 4 10\ndirect\n0.000000 0.838773 0.000000 Ca\n0.000000 0.617778 0.348507 V\n0.500000 0.376534 0.155383 V\n0.500000 0.376534 0.844617 V\n0.000000 0.617778 0.651493 V\n0.500000 0.517948 0.000000 O\n0.000000 0.526883 0.500000 O\n0.500000 0.496195 0.316566 O\n0.000000 0.504897 0.170938 O\n0.500000 0.496195 0.683433 O\n0.000000 0.504897 0.829061 O\n0.000000 0.961278 0.656153 O\n0.500000 0.027175 0.872424 O\n0.500000 0.027175 0.127575 O\n0.000000 0.961278 0.343846 O\n",
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],
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},
{
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"created_at": "2022-09-04T14:37:17.784860Z",
"updated_at": "2022-09-04T14:37:17.784889Z",
"structure_string": "Li8 Pb1 O6\n1.0\n4.962819 0.010404 3.632939\n1.848588 4.605692 3.632939\n0.015352 0.010404 6.150413\nLi Pb O\n8 1 6\ndirect\n0.350429 0.350428 0.350429 Li\n0.491932 0.100883 0.771474 Li\n0.771474 0.491931 0.100884 Li\n0.100884 0.771473 0.491932 Li\n0.508068 0.899115 0.228527 Li\n0.228527 0.508067 0.899116 Li\n0.649572 0.649570 0.649572 Li\n0.899117 0.228525 0.508068 Li\n0.000000 0.000000 0.000000 Pb\n0.242549 0.900383 0.602844 O\n0.099616 0.397156 0.757452 O\n0.757452 0.099615 0.397157 O\n0.602844 0.242547 0.900385 O\n0.900385 0.602842 0.242549 O\n0.397157 0.757451 0.099616 O\n",
"nsites": 15,
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],
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"density": 4.252123774632767,
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"volume": 140.08902654629108,
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"formula_full": "Li8 Pb1 O6",
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"formula_anonymous": "AB6C8",
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"spacegroup": 148
},
{
"id": "jvasp-12959",
"created_at": "2022-09-04T14:37:09.361769Z",
"updated_at": "2022-09-04T14:37:09.361787Z",
"structure_string": "Li6 Fe1 Cl8\n1.0\n6.240832 0.000000 3.603147\n2.080277 5.883914 3.603147\n-0.000000 0.000000 7.206293\nLi Fe Cl\n6 1 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000001 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Cl\n0.242999 0.242999 0.757001 Cl\n0.750000 0.750000 0.750001 Cl\n0.757001 0.242999 0.243000 Cl\n0.757001 0.757000 0.243000 Cl\n0.243000 0.757000 0.243000 Cl\n0.757001 0.242999 0.757001 Cl\n0.243000 0.757000 0.757001 Cl\n",
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],
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"volume": 264.6188174150858,
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"formula_full": "Li6 Fe1 Cl8",
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}
]
}