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{
"id": "jvasp-86159",
"created_at": "2022-09-04T14:36:02.851669Z",
"updated_at": "2022-09-04T14:36:02.851691Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n4.428712 0.093828 0.946956\n2.226987 3.829208 0.946957\n0.543117 0.320127 11.959868\nCa Si Br\n3 1 2\ndirect\n0.789264 0.789265 0.517775 Ca\n0.300481 0.300482 0.121533 Ca\n0.753189 0.753190 0.887625 Ca\n0.025307 0.025307 0.006064 Si\n0.404360 0.404361 0.652089 Br\n0.172400 0.172401 0.390917 Br\n",
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{
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"structure_string": "Pu1 B2 Ir3\n1.0\n-0.027020 0.000000 -3.099941\n-2.744741 -4.754182 0.023843\n-2.744741 4.754182 0.023843\nPu B Ir\n1 2 3\ndirect\n0.500001 0.500000 0.500000 Pu\n0.500001 0.833326 0.166674 B\n0.500001 0.166674 0.833326 B\n0.000000 0.000000 0.000000 Ir\n0.000000 -0.000000 0.500000 Ir\n0.000000 0.500000 -0.000000 Ir\n",
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{
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"structure_string": "Ce1 Zn3 Cu2\n1.0\n2.610801 -4.522040 0.000000\n2.610801 4.522040 -0.000000\n-0.000000 -0.000000 4.233374\nCe Zn Cu\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Ce\n-0.000000 0.500000 0.500000 Zn\n0.500000 -0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.666667 0.333333 0.000000 Cu\n0.333333 0.666667 0.000000 Cu\n",
"nsites": 6,
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"formula_full": "Ce1 Zn3 Cu2",
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"spacegroup": 191
},
{
"id": "jvasp-86279",
"created_at": "2022-09-04T14:36:02.346597Z",
"updated_at": "2022-09-04T14:36:02.346620Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n4.363838 0.064290 10.666128\n2.149699 3.798158 10.666128\n0.108418 0.064290 11.523784\nCa Si Br\n3 1 2\ndirect\n0.124154 0.124154 0.124154 Ca\n0.000000 0.000000 0.000000 Ca\n0.875847 0.875846 0.875845 Ca\n0.500000 0.500000 0.499999 Si\n0.714702 0.714702 0.714701 Br\n0.285298 0.285298 0.285298 Br\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Br-Ca-Si",
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"density_atomic": 0.03268459524381166,
"volume": 183.57271843946148,
"volume_molar": 18.42501250230474,
"formula_full": "Ca3 Si1 Br2",
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"energy_above_hull": 0.1154113449999999,
"spacegroup": 166
},
{
"id": "jvasp-63069",
"created_at": "2022-09-04T14:35:50.931721Z",
"updated_at": "2022-09-04T14:35:50.931748Z",
"structure_string": "Pu1 B2 Rh3\n1.0\n4.876057 2.815196 -0.019390\n-4.876057 2.815196 -0.019390\n0.000000 0.019662 2.852798\nPu B Rh\n1 2 3\ndirect\n0.500001 0.500001 0.500001 Pu\n0.166671 0.833330 0.500001 B\n0.833330 0.166671 0.500001 B\n0.000000 0.000000 0.000000 Rh\n0.000000 0.500001 0.000000 Rh\n0.500001 0.000000 0.000000 Rh\n",
"nsites": 6,
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"elements": [
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"volume": 78.32475468687333,
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"formula_full": "Pu1 B2 Rh3",
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"spacegroup": 191
},
{
"id": "jvasp-93949",
"created_at": "2022-09-04T14:36:04.591988Z",
"updated_at": "2022-09-04T14:36:04.592015Z",
"structure_string": "Y1 B2 Ir3\n1.0\n0.077608 0.000000 3.169715\n-5.462882 0.000000 0.134150\n-2.731442 -4.732094 0.067075\nY B Ir\n1 2 3\ndirect\n0.500001 0.500000 0.000000 Y\n0.500002 0.166668 0.666662 B\n0.500001 0.833331 0.333337 B\n0.000000 0.000000 0.000000 Ir\n0.000001 0.500000 0.500000 Ir\n0.000001 0.000000 0.500000 Ir\n",
"nsites": 6,
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"spacegroup": 191
},
{
"id": "jvasp-86145",
"created_at": "2022-09-04T14:36:00.557119Z",
"updated_at": "2022-09-04T14:36:00.557138Z",
"structure_string": "Tb1 Ga2 Co3\n1.0\n5.220669 -0.000000 -0.000000\n-2.610335 4.521233 -0.000000\n-0.000000 0.000000 3.742071\nTb Ga Co\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.666667 0.333333 0.000000 Ga\n0.333332 0.666667 0.000000 Ga\n0.499999 0.500000 0.500000 Co\n-0.000001 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n",
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{
"id": "jvasp-48431",
"created_at": "2022-09-04T14:35:50.834148Z",
"updated_at": "2022-09-04T14:35:50.834157Z",
"structure_string": "Na1 Ni2 O3\n1.0\n1.485198 -2.572437 -0.000000\n1.485198 2.572437 0.000000\n0.000000 -0.000000 7.609230\nNa Ni O\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Na\n0.666668 0.333334 0.837084 Ni\n0.333334 0.666668 0.162916 Ni\n0.666668 0.333334 0.291103 O\n0.000000 0.000000 0.000000 O\n0.333334 0.666668 0.708897 O\n",
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"volume": 58.14331784558293,
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"formula_full": "Na1 Ni2 O3",
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"spacegroup": 164
},
{
"id": "jvasp-48708",
"created_at": "2022-09-04T14:36:00.632996Z",
"updated_at": "2022-09-04T14:36:00.633021Z",
"structure_string": "Na4 Co2 O6\n1.0\n4.901338 2.946023 -0.409003\n-4.901338 2.946023 0.409003\n-1.627384 0.000000 5.908909\nNa Co O\n4 2 6\ndirect\n0.352287 0.647712 0.282619 Na\n0.000000 -0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.647712 0.352287 0.717381 Na\n0.336672 0.663327 0.763123 Co\n0.663327 0.336672 0.236878 Co\n0.204922 0.795077 0.881961 O\n0.640985 0.808906 0.685197 O\n0.191093 0.359014 0.685197 O\n0.808906 0.640984 0.314803 O\n0.359015 0.191093 0.314803 O\n0.795077 0.204922 0.118039 O\n",
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"volume": 166.72107013601726,
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"formula_full": "Na4 Co2 O6",
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"spacegroup": 12
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{
"id": "jvasp-85304",
"created_at": "2022-09-04T14:36:02.759118Z",
"updated_at": "2022-09-04T14:36:02.759134Z",
"structure_string": "Ce3 As6 Pd9\n1.0\n4.141426 -0.000000 0.000000\n-2.070712 7.973242 -2.559440\n0.000000 0.049173 10.060548\nCe As Pd\n3 6 9\ndirect\n0.156021 0.312039 0.703852 Ce\n0.843981 0.687960 0.296148 Ce\n0.000000 0.000000 0.000000 Ce\n0.538826 0.077650 0.796095 As\n0.197267 0.394532 0.130855 As\n0.461175 0.922349 0.203905 As\n0.636758 0.273515 0.460116 As\n0.802735 0.605467 0.869145 As\n0.363243 0.726485 0.539884 As\n0.500000 -0.000000 0.500000 Pd\n0.038465 0.076931 0.333245 Pd\n0.319050 0.638099 0.030866 Pd\n0.680951 0.361900 0.969134 Pd\n0.782206 0.564410 0.606066 Pd\n0.373799 0.747598 0.793084 Pd\n0.961536 0.923069 0.666755 Pd\n0.217795 0.435590 0.393934 Pd\n0.626202 0.252401 0.206916 Pd\n",
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{
"id": "jvasp-48384",
"created_at": "2022-09-04T14:35:50.635492Z",
"updated_at": "2022-09-04T14:35:50.635508Z",
"structure_string": "V8 O12 F4\n1.0\n4.651317 -0.133035 0.000000\n-0.133035 4.651317 -0.000000\n-0.000000 0.000000 11.663853\nV O F\n8 12 4\ndirect\n0.001177 0.998825 0.999148 V\n0.001177 0.998825 0.250852 V\n0.019565 0.980437 0.500727 V\n0.019565 0.980437 0.749273 V\n0.539002 0.460999 0.125000 V\n0.478822 0.521180 0.625000 V\n0.472156 0.527845 0.874332 V\n0.472156 0.527845 0.375668 V\n0.807763 0.192238 0.125000 O\n0.698293 0.705020 0.750655 O\n0.698293 0.705020 0.499344 O\n0.701064 0.696414 0.249336 O\n0.701064 0.696414 0.000664 O\n0.294982 0.301709 0.750655 O\n0.303588 0.298938 0.000664 O\n0.303588 0.298938 0.249336 O\n0.200394 0.799607 0.625000 O\n0.198012 0.801990 0.376074 O\n0.198012 0.801990 0.873926 O\n0.294982 0.301709 0.499344 O\n0.796991 0.203011 0.625000 F\n0.206080 0.793921 0.125000 F\n0.796649 0.203353 0.375307 F\n0.796649 0.203353 0.874692 F\n",
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{
"id": "jvasp-49896",
"created_at": "2022-09-04T14:35:53.329940Z",
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"structure_string": "Na4 Ti8 O12\n1.0\n2.566163 -4.444725 0.000000\n2.566163 4.444725 -0.000000\n-0.000000 0.000000 10.452792\nNa Ti O\n4 8 12\ndirect\n0.666667 0.333332 0.999980 Na\n0.333332 0.666667 0.999980 Na\n0.333332 0.666667 0.499988 Na\n0.666667 0.333332 0.499988 Na\n0.662842 0.662842 0.249996 Ti\n-0.000000 0.337158 0.249996 Ti\n0.000000 0.000000 0.500055 Ti\n-0.000001 0.662837 0.749988 Ti\n0.662837 -0.000001 0.749988 Ti\n0.337162 0.337162 0.749988 Ti\n0.337158 -0.000000 0.249996 Ti\n0.000000 0.000000 0.000068 Ti\n-0.000001 0.684551 0.127151 O\n0.315444 -0.000000 0.627136 O\n0.315360 -0.000000 0.872844 O\n0.684551 -0.000001 0.127151 O\n0.684621 -0.000001 0.372858 O\n0.315449 0.315449 0.127151 O\n0.315378 0.315378 0.372858 O\n0.684555 0.684555 0.627136 O\n0.684640 0.684640 0.872844 O\n-0.000000 0.315444 0.627136 O\n-0.000000 0.315360 0.872844 O\n-0.000001 0.684621 0.372858 O\n",
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}