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{
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{
"id": "jvasp-64919",
"created_at": "2022-09-04T14:36:06.617405Z",
"updated_at": "2022-09-04T14:36:06.617430Z",
"structure_string": "Be1 Mo1 Br4\n1.0\n-0.000000 4.397033 4.397033\n4.397033 -0.000000 4.397033\n4.397033 4.397033 -0.000000\nBe Mo Br\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Mo\n0.624998 0.125006 0.624998 Br\n0.125006 0.624998 0.624998 Br\n0.624998 0.624998 0.624998 Br\n0.624998 0.624998 0.125006 Br\n",
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{
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"structure_string": "Ca1 Be1 Sb1\n1.0\n-1.801567 1.801567 5.269649\n1.801567 -1.801567 5.269649\n1.801567 1.801567 -5.269649\nCa Be Sb\n1 1 1\ndirect\n0.334423 0.334423 0.000000 Ca\n0.038378 0.038378 0.000000 Be\n0.627199 0.627199 0.000000 Sb\n",
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{
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"structure_string": "V2 Zn2 O7\n1.0\n4.953699 0.103614 -0.923485\n-1.258907 5.134564 -1.164272\n0.076520 -0.099624 5.411870\nV Zn O\n2 2 7\ndirect\n0.902035 0.233768 0.233770 V\n0.097965 0.766230 0.766231 V\n0.500000 0.314296 0.685703 Zn\n0.500000 0.685704 0.314297 Zn\n0.224523 0.423050 0.423051 O\n0.775474 0.576949 0.576949 O\n0.289493 0.946495 0.610654 O\n0.710506 0.389345 0.053506 O\n0.000000 0.000000 0.000000 O\n0.710507 0.053506 0.389347 O\n0.289493 0.610653 0.946495 O\n",
"nsites": 11,
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"elements": [
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"density_atomic": 0.07969830393152813,
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"formula_full": "V2 Zn2 O7",
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"formula_anonymous": "A2B2C7",
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"spacegroup": 12
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{
"id": "jvasp-52205",
"created_at": "2022-09-04T14:38:18.979792Z",
"updated_at": "2022-09-04T14:38:18.979818Z",
"structure_string": "Li8 Hf1 O6\n1.0\n2.726786 1.574311 5.130199\n-2.726786 1.574311 5.130199\n0.000000 -3.148622 5.130199\nLi Hf O\n8 1 6\ndirect\n0.103395 0.765550 0.495986 Li\n0.504013 0.896605 0.234451 Li\n0.234450 0.504014 0.896605 Li\n0.344347 0.344347 0.344347 Li\n0.655653 0.655653 0.655653 Li\n0.765550 0.495986 0.103395 Li\n0.495986 0.103395 0.765550 Li\n0.896606 0.234450 0.504013 Li\n0.000000 0.000000 0.000000 Hf\n0.235159 0.908071 0.613059 O\n0.386941 0.764841 0.091930 O\n0.091930 0.386941 0.764840 O\n0.908071 0.613059 0.235160 O\n0.613060 0.235159 0.908070 O\n0.764841 0.091929 0.386941 O\n",
"nsites": 15,
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"elements": [
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"Hf",
"O"
],
"chemical_system": "Hf-Li-O",
"density": 4.147199623045805,
"density_atomic": 0.11351786421334165,
"volume": 132.13779261922605,
"volume_molar": 5.3050159124577885,
"formula_full": "Li8 Hf1 O6",
"formula_reduced": "Li8HfO6",
"formula_anonymous": "AB6C8",
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"spacegroup": 148
},
{
"id": "jvasp-29301",
"created_at": "2022-09-04T14:38:00.632785Z",
"updated_at": "2022-09-04T14:38:00.632801Z",
"structure_string": "Mo4 As8 O28\n1.0\n4.580831 0.000000 0.000000\n0.000000 7.623657 -1.274126\n0.000000 -0.082572 16.421834\nMo As O\n4 8 28\ndirect\n0.000757 0.164795 0.098239 Mo\n0.499242 0.664795 0.598239 Mo\n0.500757 0.335206 0.401761 Mo\n0.999241 0.835207 0.901761 Mo\n0.959537 0.677829 0.441668 As\n0.952125 0.108225 0.714674 As\n0.047874 0.891775 0.285325 As\n0.452124 0.391775 0.785325 As\n0.040464 0.322172 0.558331 As\n0.540464 0.177828 0.941668 As\n0.459536 0.822173 0.058333 As\n0.547873 0.608225 0.214675 As\n0.741443 0.427881 0.524268 O\n0.241443 0.072119 0.975732 O\n0.258557 0.572119 0.475733 O\n0.758557 0.927881 0.024267 O\n0.270641 0.838820 0.623232 O\n0.770642 0.661181 0.876767 O\n0.729357 0.161180 0.376768 O\n0.229359 0.338820 0.123232 O\n0.327635 0.174280 0.732285 O\n0.096043 0.840822 0.393837 O\n0.827635 0.325720 0.767714 O\n0.672364 0.825720 0.267714 O\n0.172366 0.674280 0.232285 O\n0.718655 0.669720 0.681874 O\n0.218655 0.830281 0.818125 O\n0.281345 0.330280 0.318125 O\n0.781344 0.169720 0.181875 O\n0.403957 0.340822 0.893838 O\n0.249960 0.221737 0.476718 O\n0.750038 0.778264 0.523281 O\n0.250040 0.721737 0.976718 O\n0.249237 0.966981 0.126152 O\n0.749237 0.533020 0.373847 O\n0.750761 0.033020 0.873847 O\n0.250763 0.466981 0.626152 O\n0.596043 0.659179 0.106163 O\n0.749961 0.278264 0.023281 O\n0.903958 0.159179 0.606162 O\n",
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"density": 4.147245756894151,
"density_atomic": 0.06980649429664751,
"volume": 573.0125886284626,
"volume_molar": 8.626906164931444,
"formula_full": "Mo4 As8 O28",
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"formula_anonymous": "AB2C7",
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"spacegroup": 14
},
{
"id": "jvasp-69178",
"created_at": "2022-09-04T14:36:17.402283Z",
"updated_at": "2022-09-04T14:36:17.402319Z",
"structure_string": "Ba1 Mn1 Cl2\n1.0\n5.021395 0.000000 0.000000\n0.000000 5.021395 0.000000\n0.000000 0.000000 4.178994\nBa Mn Cl\n1 1 2\ndirect\n0.000000 0.000000 0.499999 Ba\n0.500000 0.500000 0.499999 Mn\n0.500000 0.000000 0.000000 Cl\n0.000000 0.500000 0.000000 Cl\n",
"nsites": 4,
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"elements": [
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"density": 4.147311760362519,
"density_atomic": 0.03796115975469497,
"volume": 105.370858684192,
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"formula_full": "Ba1 Mn1 Cl2",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-58348",
"created_at": "2022-09-04T14:37:41.134995Z",
"updated_at": "2022-09-04T14:37:41.135021Z",
"structure_string": "Si2 O4\n1.0\n4.218921 -0.000000 0.000000\n-0.000000 4.218921 0.000000\n0.000000 0.000000 2.702930\nSi O\n2 4\ndirect\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.694033 0.694033 0.000000 O\n0.194034 0.805966 0.500000 O\n0.305966 0.305966 0.000000 O\n0.805966 0.194034 0.500000 O\n",
"nsites": 6,
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"elements": [
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"volume": 48.110246824055125,
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"formula_full": "Si2 O4",
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"formula_anonymous": "AB2",
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"spacegroup": 136
},
{
"id": "jvasp-11028",
"created_at": "2022-09-04T14:37:09.205925Z",
"updated_at": "2022-09-04T14:37:09.205934Z",
"structure_string": "Ca2 Mn4 O8\n1.0\n2.899159 0.001017 0.000382\n1.447083 7.558175 -0.031397\n1.447614 2.632365 7.807724\nCa Mn O\n2 4 8\ndirect\n0.609223 0.934208 0.843779 Ca\n0.392379 0.034100 0.177687 Ca\n0.415040 0.354292 0.812249 Mn\n0.838645 0.774453 0.544728 Mn\n0.162966 0.193872 0.476729 Mn\n0.586582 0.614002 0.209204 Mn\n0.132933 0.446975 0.283563 O\n0.575291 0.226027 0.619912 O\n0.426313 0.742301 0.401537 O\n0.868700 0.521318 0.737875 O\n0.942627 0.174997 0.936377 O\n0.234971 0.865519 0.661008 O\n0.058992 0.793291 0.085083 O\n0.766636 0.102816 0.360438 O\n",
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"volume": 171.31093895962584,
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"formula_full": "Ca2 Mn4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 12
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{
"id": "jvasp-119586",
"created_at": "2022-09-04T14:38:49.335248Z",
"updated_at": "2022-09-04T14:38:49.335273Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n2.832761 -0.000000 0.000000\n0.000000 5.797553 0.058417\n-0.000000 0.010057 8.081365\nLi Mn Co O\n5 2 1 8\ndirect\n0.000000 -0.010200 0.494289 Li\n0.500000 0.268605 0.275360 Li\n-0.000000 0.499640 0.005002 Li\n0.500000 0.739577 0.721744 Li\n-0.000000 0.510953 0.495582 Li\n0.000000 -0.002806 0.004610 Mn\n0.500000 0.254344 0.738801 Mn\n0.500000 0.745719 0.254934 Co\n-0.000000 0.528154 0.247698 O\n0.500000 0.770964 0.005418 O\n-0.000000 0.017020 0.763408 O\n0.500000 0.245772 0.520750 O\n-0.000000 0.472408 0.755398 O\n0.500000 0.751012 0.483075 O\n-0.000000 0.983510 0.238152 O\n0.500000 0.225327 0.995777 O\n",
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"formula_full": "Li5 Mn2 Co1 O8",
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"spacegroup": 6
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{
"id": "jvasp-68730",
"created_at": "2022-09-04T14:36:07.092559Z",
"updated_at": "2022-09-04T14:36:07.092594Z",
"structure_string": "Sc1 Be1 Se1\n1.0\n-1.883157 1.883157 3.751449\n1.883157 -1.883157 3.751449\n1.883157 1.883157 -3.751449\nSc Be Se\n1 1 1\ndirect\n0.332479 0.332479 0.000000 Sc\n0.972193 0.972193 0.000000 Be\n0.695329 0.695329 0.000000 Se\n",
"nsites": 3,
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{
"id": "jvasp-92584",
"created_at": "2022-09-04T14:36:21.218510Z",
"updated_at": "2022-09-04T14:36:21.218546Z",
"structure_string": "Cu1 Br2 N2\n1.0\n0.234046 0.000000 3.873134\n-3.471218 3.733911 0.130056\n-3.471218 -3.733911 0.130056\nCu Br N\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.633612 0.265597 0.265597 Br\n0.366389 0.734403 0.734403 Br\n0.000001 0.251963 0.748038 N\n0.000001 0.748038 0.251963 N\n",
"nsites": 5,
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],
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"volume": 100.62839023119398,
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"spacegroup": 12
},
{
"id": "jvasp-100089",
"created_at": "2022-09-04T14:36:54.659574Z",
"updated_at": "2022-09-04T14:36:54.659600Z",
"structure_string": "K2 Cu1 Mo1 Br6\n1.0\n6.412589 -0.000000 3.702310\n2.137530 6.045846 3.702310\n-0.000000 -0.000000 7.404619\nK Cu Mo Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Mo\n0.751207 0.248793 0.248793 Br\n0.248793 0.248793 0.751207 Br\n0.248793 0.751207 0.751207 Br\n0.248793 0.751207 0.248793 Br\n0.751207 0.248793 0.751207 Br\n0.751207 0.751207 0.248793 Br\n",
"nsites": 10,
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],
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"density": 4.1480082707886075,
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"volume": 287.0735655477155,
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"formula_full": "K2 Cu1 Mo1 Br6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
}
]
}