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{
"id": "jvasp-85550",
"created_at": "2022-09-04T14:36:18.090749Z",
"updated_at": "2022-09-04T14:36:18.090769Z",
"structure_string": "Rb2 Cd2 H4 I6 O2\n1.0\n5.461390 4.945281 -0.083493\n-5.461390 4.945281 0.083493\n-0.043391 0.000000 8.816563\nRb Cd H I O\n2 2 4 6 2\ndirect\n0.508031 0.719008 0.824673 Rb\n0.280992 0.491969 0.324673 Rb\n0.970706 0.966014 0.496979 Cd\n0.033986 0.029294 -0.003021 Cd\n0.126657 0.487072 0.680231 H\n0.512928 0.873343 0.180232 H\n0.274219 0.351428 0.703001 H\n0.648571 0.725781 0.203001 H\n0.796040 0.614206 0.487487 I\n0.385794 0.203960 0.987487 I\n0.846114 0.171722 0.242853 I\n0.828278 0.153886 0.742853 I\n0.348714 -0.004199 0.486657 I\n0.004199 0.651286 0.986656 I\n0.250620 0.465650 0.650617 O\n0.534349 0.749379 0.150617 O\n",
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{
"id": "jvasp-50031",
"created_at": "2022-09-04T14:37:18.068251Z",
"updated_at": "2022-09-04T14:37:18.068265Z",
"structure_string": "Sr2 Ti6 N2 O11\n1.0\n3.849566 -0.002357 -0.000044\n-1.920324 7.512245 0.004905\n-0.000754 -1.496625 9.197391\nSr Ti N O\n2 6 2 11\ndirect\n0.459619 0.916426 0.211459 Sr\n0.553515 0.104223 0.753366 Sr\n0.878354 0.753872 0.900003 Ti\n0.835562 0.668319 0.571837 Ti\n0.768756 0.534729 0.237503 Ti\n0.237550 0.472305 0.768372 Ti\n0.165726 0.328659 0.433542 Ti\n0.123442 0.244110 0.078896 Ti\n0.767533 0.532269 0.751977 N\n0.159822 0.316876 0.902219 N\n0.127937 0.253079 0.612328 O\n0.637636 0.272493 0.124326 O\n0.702378 0.401957 0.429114 O\n0.240644 0.478499 0.244753 O\n0.938956 0.875101 0.711006 O\n0.367410 0.732007 0.897056 O\n0.835529 0.668236 0.091746 O\n0.873485 0.744212 0.382347 O\n0.063717 0.124624 0.307069 O\n0.306000 0.609200 0.566251 O\n-0.000868 0.995476 0.012988 O\n",
"nsites": 21,
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"formula_full": "Sr2 Ti6 N2 O11",
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{
"id": "jvasp-10840",
"created_at": "2022-09-04T14:38:31.508167Z",
"updated_at": "2022-09-04T14:38:31.508199Z",
"structure_string": "Ca2 Cr4 O8\n1.0\n5.343098 0.000000 3.084840\n1.781032 5.037522 3.084840\n-0.000000 -0.000000 6.169679\nCa Cr O\n2 4 8\ndirect\n0.875000 0.875000 0.875000 Ca\n0.125000 0.125000 0.125000 Ca\n0.500000 0.000000 0.500000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.730524 0.730524 0.730524 O\n0.269476 0.269476 0.691573 O\n0.269476 0.691572 0.269476 O\n0.691573 0.269476 0.269476 O\n0.730524 0.308427 0.730524 O\n0.308427 0.730524 0.730524 O\n0.269476 0.269476 0.269476 O\n0.730524 0.730524 0.308428 O\n",
"nsites": 14,
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"elements": [
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"density": 4.161130189527851,
"density_atomic": 0.08430539570023529,
"volume": 166.0629178443074,
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{
"id": "jvasp-4364",
"created_at": "2022-09-04T14:37:07.333056Z",
"updated_at": "2022-09-04T14:37:07.333083Z",
"structure_string": "As8 O12\n1.0\n0.000000 4.545976 -0.014216\n12.898827 0.000000 0.000000\n0.000000 -4.103400 -5.372803\nAs O\n8 12\ndirect\n0.639569 0.851797 0.139525 As\n0.360433 0.351797 0.360475 As\n0.360432 0.148203 0.860475 As\n0.639569 0.648204 0.639525 As\n0.773425 0.596584 0.232434 As\n0.226577 0.096584 0.267567 As\n0.226577 0.403416 0.767566 As\n0.773424 0.903416 0.732434 As\n0.375115 0.284081 0.944985 O\n0.624886 0.784081 0.555015 O\n0.479714 0.597698 0.332720 O\n0.520287 0.097698 0.167281 O\n0.520287 0.402302 0.667280 O\n0.832763 0.138881 0.957254 O\n0.167238 0.861119 0.042746 O\n0.832763 0.361119 0.457255 O\n0.375115 0.215919 0.444985 O\n0.167238 0.638881 0.542746 O\n0.479714 0.902302 0.832720 O\n0.624886 0.715920 0.055015 O\n",
"nsites": 20,
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{
"id": "jvasp-95271",
"created_at": "2022-09-04T14:36:18.126377Z",
"updated_at": "2022-09-04T14:36:18.126402Z",
"structure_string": "Cr10 S16\n1.0\n0.000000 6.684612 0.000000\n-0.084250 0.000000 10.909731\n5.653279 -3.342306 -0.124827\nCr S\n10 16\ndirect\n0.000003 -0.000001 0.000005 Cr\n0.957536 0.247355 0.500863 Cr\n0.042463 0.752647 0.499135 Cr\n0.456671 0.752647 0.499135 Cr\n0.524472 0.234232 0.048946 Cr\n0.543326 0.247355 0.500863 Cr\n0.976994 0.257437 0.953991 Cr\n0.023004 0.742560 0.046008 Cr\n0.500000 0.500000 0.000001 Cr\n0.475526 0.765770 0.951053 Cr\n0.662887 0.627346 0.828750 S\n0.835597 0.878012 0.168726 S\n0.666872 0.121986 0.831273 S\n0.164400 0.121986 0.831273 S\n0.337108 0.372654 0.171249 S\n0.834141 0.372654 0.171249 S\n0.165860 0.627346 0.828750 S\n0.172494 0.608152 0.344988 S\n0.674581 0.102305 0.349163 S\n0.341395 0.348088 0.682792 S\n0.658607 0.651909 0.317214 S\n0.333129 0.878012 0.168726 S\n0.827506 0.391849 0.655014 S\n0.158362 0.144278 0.316723 S\n0.325417 0.897699 0.650837 S\n0.841639 0.855718 0.683280 S\n",
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"density_atomic": 0.06307492494199295,
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"formula_full": "Cr10 S16",
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},
{
"id": "jvasp-111904",
"created_at": "2022-09-04T14:38:41.310180Z",
"updated_at": "2022-09-04T14:38:41.310220Z",
"structure_string": "Cr4 Ag1 Bi1 O14\n1.0\n6.941190 -0.076288 -2.264289\n-3.675272 5.888829 -2.264290\n0.042864 0.076289 7.301047\nCr Ag Bi O\n4 1 1 14\ndirect\n0.828543 0.368869 0.783179 Cr\n0.045365 0.828544 0.459674 Cr\n0.368869 0.585690 0.540326 Cr\n0.585690 0.045364 0.216821 Cr\n0.432388 0.432387 -0.000000 Ag\n0.008626 0.008626 -0.000000 Bi\n0.299386 0.393835 0.298827 O\n0.393835 0.095009 0.094449 O\n0.616418 0.296910 0.831708 O\n0.784711 0.616418 0.319508 O\n0.296910 0.465202 0.680492 O\n0.465202 0.784712 0.168292 O\n0.098484 0.969903 0.325553 O\n0.644349 0.772931 0.674447 O\n0.095009 0.000560 0.701174 O\n0.969902 0.644349 0.871417 O\n0.727759 0.227759 0.500000 O\n0.227759 0.727759 0.500000 O\n0.772931 0.098484 0.128583 O\n0.000559 0.299386 0.905552 O\n",
"nsites": 20,
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],
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"volume": 298.79959143619106,
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"formula_full": "Cr4 Ag1 Bi1 O14",
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"spacegroup": 79
},
{
"id": "jvasp-9574",
"created_at": "2022-09-04T14:38:17.510191Z",
"updated_at": "2022-09-04T14:38:17.510220Z",
"structure_string": "Ga3 As3 O12\n1.0\n2.496352 -4.323808 -0.000000\n2.496352 4.323808 0.000000\n0.000000 -0.000000 11.569669\nGa As O\n3 3 12\ndirect\n0.446763 -0.000000 0.333333 Ga\n-0.000000 0.446763 0.666667 Ga\n0.553236 0.553236 0.000000 Ga\n0.444159 -0.000000 0.833333 As\n-0.000000 0.444159 0.166667 As\n0.555840 0.555840 0.500000 As\n0.068883 0.676143 0.285655 O\n0.931116 0.607259 0.047679 O\n0.676143 0.068883 0.714345 O\n0.392740 0.323856 0.381012 O\n0.390309 0.302499 0.870033 O\n0.087809 0.697500 0.796635 O\n0.912191 0.609691 0.536700 O\n0.607259 0.931116 0.952321 O\n0.609691 0.912191 0.463300 O\n0.302499 0.390309 0.129967 O\n0.697500 0.087809 0.203366 O\n0.323856 0.392740 0.618988 O\n",
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"density_atomic": 0.07206914189572243,
"volume": 249.76015429799872,
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"formula_full": "Ga3 As3 O12",
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},
{
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"created_at": "2022-09-04T14:37:06.522590Z",
"updated_at": "2022-09-04T14:37:06.522615Z",
"structure_string": "Ca2 Mn4 O8\n1.0\n6.322379 -0.108415 -0.076662\n3.067300 5.312718 -0.000000\n3.067300 1.770906 5.008878\nCa Mn O\n2 4 8\ndirect\n0.973725 0.008757 0.008758 Ca\n0.128955 0.623682 0.623681 Ca\n0.270571 0.243143 0.243143 Mn\n0.623269 0.120575 0.628079 Mn\n0.623269 0.628078 0.120576 Mn\n0.623269 0.628078 0.628079 Mn\n0.433157 0.366857 0.366858 O\n0.433157 0.366858 0.833128 O\n0.433157 0.833127 0.366858 O\n0.876391 0.374536 0.374537 O\n0.400022 0.866659 0.866659 O\n0.810355 0.439912 0.874867 O\n0.810355 0.874866 0.439913 O\n0.810355 0.874866 0.874867 O\n",
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"density": 4.161548815818722,
"density_atomic": 0.08199515942123498,
"volume": 170.74178645202198,
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"spacegroup": 160
},
{
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"created_at": "2022-09-04T14:35:53.819603Z",
"updated_at": "2022-09-04T14:35:53.819624Z",
"structure_string": "Sr1 Cr1 F6\n1.0\n4.666651 -0.003595 -0.684348\n-0.791511 4.599038 -0.684348\n-0.003031 -0.003595 4.716561\nSr Cr F\n1 1 6\ndirect\n0.500000 0.499999 0.499999 Sr\n0.000000 0.000000 0.000000 Cr\n0.720022 0.720022 0.076320 F\n0.720022 0.076319 0.720022 F\n0.279978 0.923679 0.279977 F\n0.279978 0.279976 0.923679 F\n0.923679 0.279976 0.279977 F\n0.076321 0.720022 0.720022 F\n",
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"volume": 101.1909324684687,
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{
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"created_at": "2022-09-04T14:38:15.389172Z",
"updated_at": "2022-09-04T14:38:15.389183Z",
"structure_string": "Ca1 Al8 Cu4\n1.0\n4.782994 0.000000 1.974514\n2.391497 6.271701 0.987257\n-0.001679 -0.000000 6.784406\nCa Al Cu\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.347220 0.652780 0.652781 Al\n0.000000 0.347220 0.652781 Al\n0.000000 0.652780 0.347220 Al\n0.652780 0.347220 0.347220 Al\n0.280011 0.219989 0.219989 Al\n0.500000 0.780011 0.219989 Al\n0.500000 0.219989 0.780011 Al\n0.719989 0.780011 0.780012 Al\n0.500000 -0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 -0.000000 Cu\n-0.000000 0.000000 0.500000 Cu\n",
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],
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"volume": 203.53606697494328,
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},
{
"id": "jvasp-61798",
"created_at": "2022-09-04T14:35:56.321542Z",
"updated_at": "2022-09-04T14:35:56.321569Z",
"structure_string": "Ga3 As3 O12\n1.0\n4.992655 0.000052 -0.000215\n2.496309 4.323812 -0.000240\n0.000482 0.000425 11.568706\nGa As O\n3 3 12\ndirect\n0.000006 0.553256 0.333325 Ga\n0.446739 0.000000 0.666656 Ga\n0.553260 0.446737 0.999992 Ga\n-0.000001 0.555888 0.833324 As\n0.444109 -0.000003 0.166657 As\n0.555895 0.444109 0.499992 As\n0.390222 0.697527 0.129950 O\n0.609778 0.087751 0.536698 O\n0.087749 0.302471 0.203367 O\n0.302477 0.609772 0.870030 O\n0.931119 0.392784 0.952324 O\n0.607217 0.068881 0.047659 O\n0.392777 0.676105 0.618988 O\n0.697525 0.912248 0.796617 O\n0.068877 0.323898 0.714326 O\n0.323909 0.607212 0.380990 O\n0.676104 0.931115 0.285657 O\n0.912253 0.390229 0.463287 O\n",
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"formula_full": "Ga3 As3 O12",
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},
{
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"created_at": "2022-09-04T14:36:06.245645Z",
"updated_at": "2022-09-04T14:36:06.245673Z",
"structure_string": "Ga3 As3 O12\n1.0\n2.496206 -4.323653 -0.000068\n2.496129 4.323609 0.000065\n-0.000006 0.000167 11.569036\nGa As O\n3 3 12\ndirect\n0.446701 -0.000001 0.333325 Ga\n0.000004 0.446701 0.666656 Ga\n0.553302 0.553305 0.999992 Ga\n0.444141 -0.000002 0.833322 As\n-0.000006 0.444138 0.166659 As\n0.555865 0.555864 0.499992 As\n0.302510 0.390306 0.129956 O\n0.912228 0.609709 0.536688 O\n0.697452 0.087772 0.203354 O\n0.390312 0.302520 0.870024 O\n0.607321 0.931202 0.952318 O\n0.931192 0.607324 0.047665 O\n0.323874 0.392690 0.618983 O\n0.087775 0.697453 0.796627 O\n0.676114 0.068807 0.714328 O\n0.392693 0.323875 0.380998 O\n0.068807 0.676111 0.285656 O\n0.609711 0.912235 0.463295 O\n",
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}
]
}