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{
"id": "jvasp-108867",
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"structure_string": "Na2 Pd1 O6\n1.0\n5.918761 -0.281183 1.522579\n-3.029508 5.092433 1.522579\n0.293680 0.489042 3.883519\nNa Pd O\n2 1 6\ndirect\n0.669858 0.330142 0.500000 Na\n0.330142 0.669857 0.500001 Na\n-0.000000 -0.000000 0.500000 Pd\n0.782722 0.068008 0.225019 O\n0.068007 0.782722 0.225020 O\n0.400222 0.400222 -0.035622 O\n0.217277 0.931991 0.774982 O\n0.931992 0.217278 0.774981 O\n0.599777 0.599778 0.035622 O\n",
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"structure_string": "Nb2 V2 O10\n1.0\n6.769639 0.000000 0.000000\n-0.000000 6.769639 0.000000\n-0.000000 -0.000000 4.116649\nNb V O\n2 2 10\ndirect\n0.500000 -0.000000 0.805456 Nb\n0.000000 0.500000 0.194544 Nb\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.958320 0.793119 0.264006 O\n0.206882 0.958320 0.735994 O\n0.500000 -0.000000 0.244701 O\n0.793119 0.041680 0.735994 O\n0.041680 0.206882 0.264006 O\n0.458320 0.293119 0.735994 O\n0.706882 0.458320 0.264006 O\n0.000000 0.500000 0.755299 O\n0.293119 0.541680 0.264006 O\n0.541680 0.706882 0.735994 O\n",
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},
{
"id": "jvasp-70626",
"created_at": "2022-09-04T14:36:14.385402Z",
"updated_at": "2022-09-04T14:36:14.385418Z",
"structure_string": "Be2 Zn1 P1\n1.0\n3.189412 -0.000000 0.000000\n-0.000000 3.189412 0.000000\n-0.000000 -0.000000 4.739452\nBe Zn P\n2 1 1\ndirect\n0.000000 0.000000 0.271314 Be\n0.000000 0.000000 0.728686 Be\n0.500000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 P\n",
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"volume": 48.211359366026215,
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},
{
"id": "jvasp-106462",
"created_at": "2022-09-04T14:36:49.164106Z",
"updated_at": "2022-09-04T14:36:49.164133Z",
"structure_string": "Rb2 Sc1 Tl1 Br6\n1.0\n7.035510 -0.000000 4.061953\n2.345170 6.633142 4.061953\n-0.000000 -0.000000 8.123907\nRb Sc Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Tl\n0.770176 0.229824 0.229824 Br\n0.229824 0.229824 0.770176 Br\n0.229824 0.770176 0.770176 Br\n0.229824 0.770176 0.229824 Br\n0.770176 0.229824 0.770176 Br\n0.770176 0.770176 0.229823 Br\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Br-Rb-Sc-Tl",
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"density_atomic": 0.026376682859303967,
"volume": 379.122729470611,
"volume_molar": 22.8313044218742,
"formula_full": "Rb2 Sc1 Tl1 Br6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-42240",
"created_at": "2022-09-04T14:35:48.046443Z",
"updated_at": "2022-09-04T14:35:48.046458Z",
"structure_string": "Li2 Mn2 Si2 O8\n1.0\n0.000000 5.905026 -0.000000\n2.833599 -2.952513 3.877034\n5.667200 -0.000000 0.000000\nLi Mn Si O\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.382841 0.265680 0.367159 Si\n0.617159 0.734319 0.632841 Si\n0.255951 0.011902 0.254353 O\n0.744050 0.988097 0.266256 O\n0.270224 0.507349 0.246325 O\n0.737126 0.507349 0.246325 O\n0.255951 0.011902 0.733745 O\n0.744050 0.988097 0.745648 O\n0.262874 0.492650 0.753675 O\n0.729776 0.492650 0.753675 O\n",
"nsites": 14,
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"elements": [
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"volume": 129.74480070584823,
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{
"id": "jvasp-11790",
"created_at": "2022-09-04T14:36:39.302776Z",
"updated_at": "2022-09-04T14:36:39.302793Z",
"structure_string": "Mn2 V2 O7\n1.0\n5.013468 0.097177 -0.652481\n-0.950810 5.075147 -1.511460\n0.046783 -0.131345 5.378311\nMn V O\n2 2 7\ndirect\n-0.000000 0.813608 0.186393 Mn\n-0.000000 0.186394 0.813607 Mn\n0.394212 0.748734 0.748733 V\n0.605788 0.251268 0.251267 V\n0.799036 0.442425 0.104890 O\n0.200965 0.895111 0.557576 O\n0.200964 0.557577 0.895110 O\n0.799036 0.104891 0.442424 O\n0.500000 0.500001 0.500000 O\n0.274790 0.074307 0.074307 O\n0.725211 0.925695 0.925694 O\n",
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"density_atomic": 0.08063663165990223,
"volume": 136.4144282017414,
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"formula_full": "Mn2 V2 O7",
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"formula_anonymous": "A2B2C7",
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"spacegroup": 12
},
{
"id": "jvasp-91644",
"created_at": "2022-09-04T14:36:19.300918Z",
"updated_at": "2022-09-04T14:36:19.300948Z",
"structure_string": "Nd1 Al1 H6\n1.0\n3.225337 1.862150 2.072636\n-3.225337 1.862150 2.072636\n-0.000000 -3.724298 2.072636\nNd Al H\n1 1 6\ndirect\n0.500001 0.500001 0.500001 Nd\n0.000000 0.000000 0.000000 Al\n0.936768 0.295969 0.295970 H\n0.295970 0.295970 0.936768 H\n0.295969 0.936768 0.295970 H\n0.063234 0.704032 0.704032 H\n0.704032 0.704032 0.063234 H\n0.704032 0.063234 0.704032 H\n",
"nsites": 8,
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],
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"density": 3.941153385082003,
"density_atomic": 0.10710903210485605,
"volume": 74.6902464039473,
"volume_molar": 5.6224397155456804,
"formula_full": "Nd1 Al1 H6",
"formula_reduced": "NdAlH6",
"formula_anonymous": "ABC6",
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"spacegroup": 166
},
{
"id": "jvasp-79221",
"created_at": "2022-09-04T14:37:13.115856Z",
"updated_at": "2022-09-04T14:37:13.115875Z",
"structure_string": "Mg2 Zn2\n1.0\n3.120892 0.000000 0.000000\n-1.560445 2.702771 -0.000000\n0.000000 0.000000 8.961912\nMg Zn\n2 2\ndirect\n0.333332 0.666667 0.644990 Mg\n0.666666 0.333333 0.355010 Mg\n0.666666 0.333333 0.890460 Zn\n0.333332 0.666667 0.109540 Zn\n",
"nsites": 4,
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"density": 3.941401234359682,
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"volume": 75.5942330977397,
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{
"id": "jvasp-36926",
"created_at": "2022-09-04T14:38:04.922620Z",
"updated_at": "2022-09-04T14:38:04.922646Z",
"structure_string": "In1 Sn1 Br3\n1.0\n5.845010 0.011080 -0.045632\n0.177497 5.840499 -0.152218\n0.242174 0.347542 5.829812\nIn Sn Br\n1 1 3\ndirect\n0.089590 0.091619 0.077954 In\n0.492092 0.493990 0.479798 Sn\n0.985744 0.468527 0.453925 Br\n0.466620 0.468218 0.973441 Br\n0.465950 0.987647 0.454884 Br\n",
"nsites": 5,
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],
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"density": 3.9414673160702662,
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"volume": 199.3758782861805,
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"formula_full": "In1 Sn1 Br3",
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"spacegroup": 160
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{
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"created_at": "2022-09-04T14:37:15.910135Z",
"updated_at": "2022-09-04T14:37:15.910162Z",
"structure_string": "Na3 Tl1 I6\n1.0\n7.370742 0.000000 4.255500\n2.456914 6.949203 4.255500\n0.000000 0.000000 8.511000\nNa Tl I\n3 1 6\ndirect\n0.749999 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tl\n0.751937 0.248062 0.248063 I\n0.248062 0.248062 0.751938 I\n0.248062 0.751937 0.751938 I\n0.248062 0.751937 0.248063 I\n0.751937 0.248062 0.751938 I\n0.751937 0.751937 0.248063 I\n",
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{
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"created_at": "2022-09-04T14:36:51.345057Z",
"updated_at": "2022-09-04T14:36:51.345084Z",
"structure_string": "Co1 H2 O2\n1.0\n3.144875 0.017144 0.003017\n-1.586523 2.714647 -0.019983\n-0.004177 0.031060 4.571920\nCo H O\n1 2 2\ndirect\n0.000007 0.937217 -0.000012 Co\n0.666726 0.270574 0.555578 H\n0.333270 0.603852 0.444429 H\n0.666647 0.270522 0.769172 O\n0.333348 0.603891 0.230836 O\n",
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},
{
"id": "jvasp-119418",
"created_at": "2022-09-04T14:38:32.943273Z",
"updated_at": "2022-09-04T14:38:32.943308Z",
"structure_string": "Rb8 I4 O4\n1.0\n5.632991 -0.000000 0.000000\n0.000000 7.964819 0.000000\n0.000000 -0.000000 11.787385\nRb I O\n8 4 4\ndirect\n0.250000 0.646714 0.939782 Rb\n0.250000 0.146714 0.560219 Rb\n0.750000 0.353286 0.060219 Rb\n0.750000 0.853286 0.439782 Rb\n0.250000 0.586268 0.283516 Rb\n0.250000 0.086268 0.216484 Rb\n0.750000 0.413733 0.716484 Rb\n0.750000 0.913733 0.783517 Rb\n0.250000 0.675783 0.614868 I\n0.250000 0.175783 0.885132 I\n0.750000 0.324217 0.385132 I\n0.750000 0.824217 0.114868 I\n0.250000 0.888988 0.394269 O\n0.250000 0.388987 0.105731 O\n0.750000 0.111013 0.605732 O\n0.750000 0.611013 0.894269 O\n",
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"formula_full": "Rb8 I4 O4",
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}