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{
"id": "jvasp-119592",
"created_at": "2022-09-04T14:38:35.994679Z",
"updated_at": "2022-09-04T14:38:35.994697Z",
"structure_string": "Li12 Ti4 O14\n1.0\n5.813415 0.000000 0.000000\n-0.000000 4.758583 1.807846\n-0.000000 -0.015334 9.877040\nLi Ti O\n12 4 14\ndirect\n0.775717 0.227983 0.134364 Li\n0.224379 0.227963 0.134354 Li\n0.500059 0.814827 0.128718 Li\n0.000059 0.185173 0.371283 Li\n0.724379 0.772037 0.365647 Li\n0.275716 0.772017 0.365637 Li\n0.724285 0.227983 0.634364 Li\n0.275622 0.227964 0.634354 Li\n0.999942 0.814827 0.628717 Li\n0.499942 0.185173 0.871283 Li\n0.775622 0.772037 0.865647 Li\n0.224284 0.772017 0.865636 Li\n0.999919 0.261655 0.865035 Ti\n0.499918 0.738346 0.634965 Ti\n0.000082 0.738346 0.134965 Ti\n0.500083 0.261654 0.365035 Ti\n0.499953 0.950235 0.754983 O\n0.000000 0.500000 0.000000 O\n0.770385 -0.000009 0.000007 O\n0.500048 0.049765 0.245017 O\n0.250072 0.500020 0.249976 O\n0.750073 0.499980 0.250024 O\n0.000047 0.950235 0.254983 O\n0.270385 0.000010 0.499993 O\n0.500000 0.500000 0.500000 O\n0.729616 -0.000009 0.500007 O\n0.999954 0.049765 0.745017 O\n0.249928 0.500020 0.749976 O\n0.749928 0.499980 0.750024 O\n0.229616 0.000010 0.999993 O\n",
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{
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"structure_string": "Li2 V2 P4 H2 O16\n1.0\n4.839508 -0.032900 -0.002520\n1.947719 7.141464 -0.008856\n0.004873 0.008097 7.879068\nLi V P H O\n2 2 4 2 16\ndirect\n0.401657 0.145079 0.876972 Li\n0.901858 0.645023 0.625930 Li\n0.491782 0.004551 0.495919 V\n0.991685 0.504585 0.007033 V\n0.131054 0.741217 0.342154 P\n0.371093 0.763693 0.844744 P\n0.630918 0.241219 0.160754 P\n0.871094 0.263699 0.658175 P\n0.968763 0.011731 0.012382 H\n0.468932 0.511740 0.490435 H\n0.834551 0.368723 0.176962 O\n0.744195 0.444376 0.564622 O\n0.635305 0.641475 0.943198 O\n0.487943 0.807290 0.670228 O\n0.755187 0.061568 0.054876 O\n0.657729 0.140122 0.680217 O\n0.334738 0.868686 0.325952 O\n0.157834 0.640044 0.822702 O\n0.547334 0.185513 0.336871 O\n0.363242 0.342793 0.056672 O\n0.255388 0.561526 0.447945 O\n0.987799 0.307355 0.832705 O\n0.047329 0.685571 0.166054 O\n0.135355 0.141361 0.559807 O\n0.243998 0.944416 0.938217 O\n0.863424 0.842781 0.446320 O\n",
"nsites": 26,
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],
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"density_atomic": 0.09530263839800199,
"volume": 272.8151123310883,
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"formula_full": "Li2 V2 P4 H2 O16",
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{
"id": "jvasp-68748",
"created_at": "2022-09-04T14:35:44.220346Z",
"updated_at": "2022-09-04T14:35:44.220376Z",
"structure_string": "Sc2 Be1 Cl1\n1.0\n-1.871772 1.871772 5.256563\n1.871772 -1.871772 5.256563\n1.871772 1.871772 -5.256563\nSc Be Cl\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.250000 0.749999 0.499999 Sc\n0.500000 0.500000 0.000000 Be\n0.749999 0.250000 0.499999 Cl\n",
"nsites": 4,
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],
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"formula_full": "Sc2 Be1 Cl1",
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},
{
"id": "jvasp-69916",
"created_at": "2022-09-04T14:36:02.412606Z",
"updated_at": "2022-09-04T14:36:02.412632Z",
"structure_string": "Na1 Be2 Cr1\n1.0\n2.443543 -0.000000 0.000000\n0.000000 2.443543 0.000000\n-0.000000 -0.000000 8.539725\nNa Be Cr\n1 2 1\ndirect\n0.499999 0.499999 0.500000 Na\n0.000000 0.000000 0.799194 Be\n0.000000 0.000000 0.200806 Be\n0.499999 0.499999 0.000000 Cr\n",
"nsites": 4,
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"formula_full": "Na1 Be2 Cr1",
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},
{
"id": "jvasp-112167",
"created_at": "2022-09-04T14:38:44.972930Z",
"updated_at": "2022-09-04T14:38:44.972946Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.790880 0.006821 0.048840\n0.377659 4.247213 0.730990\n0.106246 0.423089 7.854640\nCd H C O\n1 4 4 4\ndirect\n0.385836 0.655452 0.249412 Cd\n0.659404 0.074571 0.670334 H\n0.099819 -0.000305 0.741005 H\n0.585448 0.547308 0.816076 H\n0.031383 0.472970 0.881737 H\n0.013790 0.404695 0.538432 C\n0.885401 0.190549 0.702988 C\n0.800884 0.359314 0.852371 C\n0.700127 0.132463 0.018013 C\n0.919456 0.359925 0.389733 O\n0.231593 0.607489 0.546271 O\n0.849930 0.848513 0.055602 O\n0.449635 0.214440 0.116310 O\n",
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"elements": [
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],
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"volume": 125.25864538210158,
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"formula_full": "Cd1 H4 C4 O4",
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},
{
"id": "jvasp-91429",
"created_at": "2022-09-04T14:36:04.712814Z",
"updated_at": "2022-09-04T14:36:04.712840Z",
"structure_string": "Na4 Sn2 C8 O16\n1.0\n5.467370 -0.000002 1.198625\n2.670525 5.208524 0.887364\n-0.009127 -0.148499 13.109832\nNa Sn C O\n4 2 8 16\ndirect\n0.826959 0.326886 0.051416 Na\n0.173040 0.673113 0.948585 Na\n0.205258 0.173114 0.448583 Na\n0.794741 0.826886 0.551417 Na\n0.853497 0.750004 0.250001 Sn\n0.146502 0.249995 0.749999 Sn\n0.600155 0.081868 0.888974 C\n0.399844 0.918132 0.111026 C\n0.686843 0.318922 0.364719 C\n0.571005 0.418127 0.611028 C\n0.629517 0.818914 0.864717 C\n0.370482 0.181085 0.135283 C\n0.313156 0.681078 0.635281 C\n0.428994 0.581872 0.388973 C\n0.601959 0.716252 0.140725 O\n0.333022 0.880475 0.598049 O\n0.902782 0.326003 0.312214 O\n0.097217 0.673996 0.687786 O\n0.458923 0.783754 0.359268 O\n0.232590 0.919404 0.060560 O\n0.767409 0.080595 0.939440 O\n0.541000 0.174002 0.187789 O\n0.811550 0.619517 0.901948 O\n0.398040 0.283747 0.859275 O\n0.459000 0.825997 0.812211 O\n0.212547 0.580600 0.439439 O\n0.188449 0.380483 0.098053 O\n0.666978 0.119524 0.401951 O\n0.541076 0.216246 0.640732 O\n0.787452 0.419399 0.560562 O\n",
"nsites": 30,
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],
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"density_atomic": 0.08029335949424114,
"volume": 373.62990151323385,
"volume_molar": 7.500172863525437,
"formula_full": "Na4 Sn2 C8 O16",
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},
{
"id": "jvasp-69259",
"created_at": "2022-09-04T14:36:11.831745Z",
"updated_at": "2022-09-04T14:36:11.831764Z",
"structure_string": "Ba1 Na2 V1\n1.0\n3.977371 -0.000000 0.000000\n-0.000000 3.977371 -0.000000\n0.000000 0.000000 8.119900\nBa Na V\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.811248 Na\n0.000000 0.000000 0.188752 Na\n0.500000 0.500000 0.000000 V\n",
"nsites": 4,
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],
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"volume": 128.45259623371777,
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"formula_full": "Ba1 Na2 V1",
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"spacegroup": 123
},
{
"id": "jvasp-60671",
"created_at": "2022-09-04T14:37:04.771057Z",
"updated_at": "2022-09-04T14:37:04.771076Z",
"structure_string": "Co1 Cl2 O8\n1.0\n4.527273 -0.024748 6.095116\n1.998195 4.062512 6.095118\n-0.039999 -0.024755 7.592434\nCo Cl O\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Co\n0.748980 0.748979 0.748982 Cl\n0.251020 0.251019 0.251020 Cl\n0.815597 0.815596 0.815600 O\n0.184402 0.184402 0.184403 O\n0.005290 0.429992 0.737957 O\n0.262044 -0.005291 0.570007 O\n0.570006 0.262043 -0.005289 O\n-0.005291 0.570006 0.262045 O\n0.737956 0.005290 0.429994 O\n0.429992 0.737956 0.005292 O\n",
"nsites": 11,
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"elements": [
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],
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"density": 3.028014416606615,
"density_atomic": 0.07779661030506649,
"volume": 141.3943352655768,
"volume_molar": 7.740878087599413,
"formula_full": "Co1 Cl2 O8",
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"spacegroup": 148
},
{
"id": "jvasp-87305",
"created_at": "2022-09-04T14:35:49.384230Z",
"updated_at": "2022-09-04T14:35:49.384258Z",
"structure_string": "Mg16 Si16 O48\n1.0\n5.511450 -0.000000 0.000000\n0.000000 8.124339 0.000000\n0.000000 0.000000 19.671819\nMg Si O\n16 16 48\ndirect\n0.963118 0.558075 0.117967 Mg\n0.462895 0.942599 0.367871 Mg\n0.463118 0.441925 0.382033 Mg\n0.036882 0.441925 0.882034 Mg\n0.037105 0.942599 0.867871 Mg\n0.536882 0.558075 0.617967 Mg\n0.463118 0.941925 0.117967 Mg\n0.537105 0.057401 0.632129 Mg\n0.036882 0.941925 0.617967 Mg\n0.962895 0.557401 0.367871 Mg\n0.536882 0.058075 0.882034 Mg\n0.462895 0.442599 0.132129 Mg\n0.037105 0.442599 0.632129 Mg\n0.537105 0.557401 0.867871 Mg\n0.962895 0.057401 0.132129 Mg\n0.963118 0.058075 0.382033 Mg\n0.254703 0.649779 0.008438 Si\n0.750314 0.349816 0.241747 Si\n0.250314 0.650184 0.258253 Si\n0.245297 0.149779 0.991562 Si\n0.749686 0.849816 0.758253 Si\n0.745297 0.350221 0.991562 Si\n0.745297 0.850221 0.508438 Si\n0.249686 0.650184 0.758253 Si\n0.754703 0.850221 0.008438 Si\n0.750314 0.849816 0.258253 Si\n0.749686 0.349816 0.741747 Si\n0.754703 0.350221 0.491562 Si\n0.254703 0.149779 0.491562 Si\n0.245297 0.649779 0.508438 Si\n0.250314 0.150184 0.241747 Si\n0.249686 0.150184 0.741747 Si\n0.257323 0.485014 0.555126 O\n0.242677 0.985014 0.444874 O\n0.748386 0.880810 0.177403 O\n0.003673 0.257157 0.962008 O\n0.758468 0.014750 0.804922 O\n0.258468 0.985250 0.695078 O\n0.744398 0.382290 0.072328 O\n0.755602 0.382290 0.572328 O\n0.503673 0.742843 0.537993 O\n0.242677 0.485014 0.055126 O\n0.755602 0.882290 0.927672 O\n0.758468 0.514750 0.695078 O\n0.996326 0.742843 0.037993 O\n0.241532 0.985250 0.195078 O\n0.496327 0.257157 0.462007 O\n0.757323 0.014986 0.555126 O\n0.258468 0.485250 0.804922 O\n0.748386 0.380810 0.322597 O\n0.741532 0.014750 0.304922 O\n0.742677 0.014986 0.055126 O\n0.490177 0.259013 0.212142 O\n0.257323 0.985014 0.944874 O\n0.757323 0.514986 0.944874 O\n0.241532 0.485250 0.304922 O\n0.009823 0.759013 0.787858 O\n0.255602 0.617710 0.927672 O\n0.244398 0.617710 0.427672 O\n0.003673 0.757157 0.537993 O\n0.741532 0.514750 0.195078 O\n0.744398 0.882290 0.427672 O\n0.251614 0.619190 0.677403 O\n0.251614 0.119190 0.822597 O\n0.990177 0.240987 0.212142 O\n0.490177 0.759013 0.287858 O\n0.248386 0.619190 0.177403 O\n0.751614 0.880810 0.677403 O\n0.244398 0.117710 0.072328 O\n0.248386 0.119190 0.322597 O\n0.509823 0.240987 0.712142 O\n0.742677 0.514986 0.444874 O\n0.255602 0.117710 0.572328 O\n0.496327 0.757157 0.037993 O\n0.503673 0.242843 0.962008 O\n0.009823 0.259013 0.712142 O\n0.509823 0.740987 0.787858 O\n0.990177 0.740987 0.287858 O\n0.996326 0.242843 0.462007 O\n0.751614 0.380810 0.822597 O\n",
"nsites": 80,
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"volume": 880.8428396906909,
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"formula_full": "Mg16 Si16 O48",
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},
{
"id": "jvasp-47967",
"created_at": "2022-09-04T14:35:53.061096Z",
"updated_at": "2022-09-04T14:35:53.061120Z",
"structure_string": "Li1 V1 C2 O6\n1.0\n4.607225 -0.000000 -0.000000\n-2.303613 1.329991 5.307146\n2.303613 -3.989973 -0.000000\nLi V C O\n1 1 2 6\ndirect\n0.500001 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.253978 0.761932 0.253977 C\n0.746024 0.238069 0.746022 C\n0.013845 0.240004 0.772034 O\n0.545875 0.759996 0.227965 O\n0.227966 0.759996 0.986155 O\n0.454126 0.240004 0.013845 O\n0.986157 0.759996 0.545874 O\n0.772036 0.240004 0.454125 O\n",
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"volume": 97.55969057927679,
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"formula_full": "Li1 V1 C2 O6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-56960",
"created_at": "2022-09-04T14:37:30.433572Z",
"updated_at": "2022-09-04T14:37:30.433592Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n2.016192 -3.492147 -0.000000\n2.016192 3.492147 -0.000000\n-0.000000 0.000000 12.000256\nCa Si Br\n3 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.649540 Ca\n0.000000 0.000000 0.350461 Ca\n0.666667 0.333332 0.500000 Si\n0.333332 0.666667 0.827611 Br\n0.333332 0.666667 0.172389 Br\n",
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{
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"updated_at": "2022-09-04T14:37:51.111943Z",
"structure_string": "S1\n1.0\n2.547148 0.395515 -0.344072\n-0.440655 2.539728 -0.344072\n0.283843 0.395515 2.554561\nS\n1\ndirect\n0.000000 0.000000 0.000000 S\n",
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}