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{
"id": "jvasp-92194",
"created_at": "2022-09-04T14:35:44.174341Z",
"updated_at": "2022-09-04T14:35:44.174369Z",
"structure_string": "Mg6 Zn1 Fe1\n1.0\n6.082481 -0.039688 0.000000\n-3.075612 5.327116 0.000000\n0.000000 0.000000 4.771826\nMg Zn Fe\n6 1 1\ndirect\n0.667619 0.335336 0.250000 Mg\n0.667619 0.832283 0.250000 Mg\n0.322435 0.153441 0.750001 Mg\n0.322436 0.668996 0.750001 Mg\n0.840894 0.170447 0.750001 Mg\n0.848319 0.674160 0.750001 Mg\n0.166859 0.333430 0.250000 Zn\n0.163820 0.831910 0.250000 Fe\n",
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{
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"created_at": "2022-09-04T14:35:42.679168Z",
"updated_at": "2022-09-04T14:35:42.679196Z",
"structure_string": "Ba1 Zn1 Bi1\n1.0\n0.000000 3.947518 3.947518\n3.947518 0.000000 3.947518\n3.947518 3.947518 0.000000\nBa Zn Bi\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Bi\n",
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{
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"structure_string": "Te4 F16\n1.0\n5.297738 0.000000 0.000000\n0.000000 6.059494 0.000000\n0.000000 0.000000 9.534491\nTe F\n4 16\ndirect\n0.153569 0.996074 0.619220 Te\n0.346431 0.003926 0.119220 Te\n0.653569 0.503925 0.380780 Te\n0.846432 0.496074 0.880780 Te\n0.789583 0.781096 0.447771 F\n0.588676 0.202047 0.250476 F\n0.289582 0.718903 0.552228 F\n0.945603 0.358536 0.462937 F\n0.866680 0.547703 0.224420 F\n0.088676 0.297953 0.749524 F\n0.445603 0.141464 0.537063 F\n0.366680 0.952296 0.775579 F\n0.911324 0.797953 0.750476 F\n0.133320 0.047703 0.275579 F\n0.411324 0.702046 0.249524 F\n0.554397 0.641463 0.962937 F\n0.054397 0.858536 0.037063 F\n0.710418 0.218903 0.947771 F\n0.633321 0.452296 0.724420 F\n0.210418 0.281096 0.052228 F\n",
"nsites": 20,
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"elements": [
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"volume": 306.0725271199771,
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"spacegroup": 19
},
{
"id": "jvasp-1738",
"created_at": "2022-09-04T14:35:45.229215Z",
"updated_at": "2022-09-04T14:35:45.229235Z",
"structure_string": "Rb2 Se1\n1.0\n4.900764 0.000000 2.829457\n1.633588 4.620485 2.829457\n0.000000 0.000000 5.658915\nRb Se\n2 1\ndirect\n0.750000 0.749999 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Se\n",
"nsites": 3,
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"volume": 128.13994243744906,
"volume_molar": 25.722559011220525,
"formula_full": "Rb2 Se1",
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"formula_anonymous": "AB2",
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"spacegroup": 225
},
{
"id": "jvasp-3915",
"created_at": "2022-09-04T14:35:41.667613Z",
"updated_at": "2022-09-04T14:35:41.667637Z",
"structure_string": "Nd2 Br6\n1.0\n4.126670 -0.000000 0.000000\n-2.063335 6.342270 0.000000\n0.000000 0.000000 9.192225\nNd Br\n2 6\ndirect\n0.743326 0.486652 0.250000 Nd\n0.256675 0.513348 0.750000 Nd\n0.355531 0.711059 0.435219 Br\n0.644470 0.288941 0.564780 Br\n0.919976 0.839949 0.750000 Br\n0.080025 0.160051 0.250000 Br\n0.355531 0.711059 0.064780 Br\n0.644470 0.288941 0.935219 Br\n",
"nsites": 8,
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"elements": [
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"density": 5.300211205966704,
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"volume": 240.58309829600452,
"volume_molar": 18.110316030193193,
"formula_full": "Nd2 Br6",
"formula_reduced": "NdBr3",
"formula_anonymous": "AB3",
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"spacegroup": 63
},
{
"id": "jvasp-3591",
"created_at": "2022-09-04T14:35:48.197384Z",
"updated_at": "2022-09-04T14:35:48.197403Z",
"structure_string": "K2 Se1 Br6\n1.0\n6.375424 0.000000 3.680853\n2.125141 6.010807 3.680853\n0.000000 0.000000 7.361705\nK Se Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.749999 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Se\n0.750518 0.249481 0.249481 Br\n0.750518 0.750519 0.249481 Br\n0.249481 0.249481 0.750519 Br\n0.750518 0.249481 0.750519 Br\n0.249481 0.750519 0.249481 Br\n0.249481 0.750519 0.750519 Br\n",
"nsites": 9,
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"elements": [
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"Br"
],
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"density": 3.7469873758078993,
"density_atomic": 0.03190231821354675,
"volume": 282.11116006542466,
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"formula_full": "K2 Se1 Br6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 225
},
{
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"created_at": "2022-09-04T14:35:50.766160Z",
"updated_at": "2022-09-04T14:35:50.766187Z",
"structure_string": "Eu1 Cd1\n1.0\n3.765430 -0.000000 0.000000\n-0.000000 3.765430 -0.000000\n0.000000 -0.000000 3.765430\nEu Cd\n1 1\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Cd\n",
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"density": 8.222913977232059,
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"volume": 53.388010253775,
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"formula_full": "Eu1 Cd1",
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"spacegroup": 221
},
{
"id": "jvasp-18490",
"created_at": "2022-09-04T14:35:57.905299Z",
"updated_at": "2022-09-04T14:35:57.905324Z",
"structure_string": "Cu1 Au1 F5\n1.0\n3.789529 -0.057319 0.004978\n-1.617460 4.702691 0.001272\n-0.806498 -0.284152 5.418554\nCu Au F\n1 1 5\ndirect\n-0.000000 0.500000 0.499999 Cu\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 F\n0.853377 0.129310 0.673673 F\n0.186054 0.725122 0.845353 F\n0.813946 0.274878 0.154646 F\n0.146622 0.870690 0.326326 F\n",
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"volume": 96.08419964939773,
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"formula_full": "Cu1 Au1 F5",
"formula_reduced": "CuAuF5",
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"spacegroup": 2
},
{
"id": "jvasp-92187",
"created_at": "2022-09-04T14:35:44.914189Z",
"updated_at": "2022-09-04T14:35:44.914225Z",
"structure_string": "Ca1 Ce1 Mg6\n1.0\n6.808832 -0.001815 0.000000\n-3.405988 5.895715 0.000000\n0.000000 0.000000 5.236010\nCa Ce Mg\n1 1 6\ndirect\n0.083123 0.416876 0.250000 Ca\n0.416859 0.083142 0.750000 Ce\n0.078951 0.914738 0.250000 Mg\n0.585261 0.421048 0.250000 Mg\n0.585674 0.914326 0.250000 Mg\n0.432685 0.591087 0.750000 Mg\n0.908912 0.067315 0.750000 Mg\n0.908530 0.591469 0.750000 Mg\n",
"nsites": 8,
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],
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"density": 2.576060073449508,
"density_atomic": 0.038066881883272334,
"volume": 210.15643005726264,
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"formula_full": "Ca1 Ce1 Mg6",
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"formula_anonymous": "ABC6",
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"spacegroup": 187
},
{
"id": "jvasp-69371",
"created_at": "2022-09-04T14:35:51.908518Z",
"updated_at": "2022-09-04T14:35:51.908544Z",
"structure_string": "Ba1 Ge1 Cl2\n1.0\n4.968010 0.000000 0.000000\n0.000000 4.968010 0.000000\n0.000000 0.000000 4.258825\nBa Ge Cl\n1 1 2\ndirect\n0.000000 0.000000 0.499999 Ba\n0.500000 0.500000 0.499999 Ge\n0.500000 0.000000 0.000000 Cl\n0.000000 0.500000 0.000000 Cl\n",
"nsites": 4,
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},
{
"id": "jvasp-71562",
"created_at": "2022-09-04T14:35:57.420105Z",
"updated_at": "2022-09-04T14:35:57.420127Z",
"structure_string": "Be1 Cd2 Br1\n1.0\n3.211721 0.000000 -0.000000\n-0.000000 3.211721 0.000000\n0.000000 -0.000000 8.403898\nBe Cd Br\n1 2 1\ndirect\n0.000000 0.000000 0.503816 Be\n0.000000 0.000000 0.027423 Cd\n0.500000 0.500000 0.298675 Cd\n0.500000 0.500000 0.670086 Br\n",
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},
{
"id": "jvasp-10148",
"created_at": "2022-09-04T14:36:48.506693Z",
"updated_at": "2022-09-04T14:36:48.506710Z",
"structure_string": "Rb3 Tl1 F6\n1.0\n5.900530 -0.000000 -3.359176\n-1.912380 5.582030 -3.359176\n0.013106 0.018344 6.884871\nRb Tl F\n3 1 6\ndirect\n0.750000 0.250000 0.499999 Rb\n0.250000 0.750000 0.499999 Rb\n0.500000 0.500000 -0.000001 Rb\n0.000000 0.000000 0.000000 Tl\n0.683962 0.000000 -0.000000 F\n0.000000 0.683962 -0.000000 F\n0.000000 0.316038 -0.000000 F\n0.316038 0.000000 -0.000000 F\n0.232840 0.232840 0.465680 F\n0.767160 0.767160 0.534319 F\n",
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