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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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{
"id": "jvasp-22626",
"created_at": "2022-09-04T14:35:42.714053Z",
"updated_at": "2022-09-04T14:35:42.714073Z",
"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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"F"
],
"chemical_system": "F-Te",
"density": 4.4182357815095505,
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"volume": 306.0725271199771,
"volume_molar": 9.216059205427097,
"formula_full": "Te4 F16",
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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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"elements": [
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"density": 3.2383455031908452,
"density_atomic": 0.023411903758770895,
"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",
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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",
"formula_reduced": "K2SeBr6",
"formula_anonymous": "AB2C6",
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"spacegroup": 225
},
{
"id": "jvasp-36921",
"created_at": "2022-09-04T14:35:49.288286Z",
"updated_at": "2022-09-04T14:35:49.288312Z",
"structure_string": "Ni1 Ag1 F3\n1.0\n3.978137 -0.008798 -0.000567\n0.010077 3.978359 -0.004888\n0.001824 0.004250 3.977905\nNi Ag F\n1 1 3\ndirect\n0.511878 0.502154 0.500002 Ni\n0.011998 0.001972 0.000003 Ag\n0.511997 0.501817 0.000003 F\n0.011943 0.501963 0.500033 F\n0.512181 0.002096 0.499958 F\n",
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"volume": 62.9565824596098,
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"formula_full": "Ni1 Ag1 F3",
"formula_reduced": "NiAgF3",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-94125",
"created_at": "2022-09-04T14:36:00.870609Z",
"updated_at": "2022-09-04T14:36:00.870640Z",
"structure_string": "Li1 Mg6 Co1\n1.0\n6.807990 -1.824753 0.000000\n-4.985454 8.628629 0.000000\n0.000000 0.000000 3.228758\nLi Mg Co\n1 6 1\ndirect\n0.249918 0.874958 0.250000 Li\n0.750077 0.375042 0.250000 Mg\n0.750078 0.875036 0.250000 Mg\n0.250024 0.160855 0.750001 Mg\n0.250075 0.589195 0.750001 Mg\n0.821610 0.160791 0.750001 Mg\n0.678296 0.589162 0.750001 Mg\n0.249929 0.374964 0.250000 Co\n",
"nsites": 8,
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"elements": [
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"Mg",
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],
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"density": 2.1930842865839564,
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"volume": 160.2962040771279,
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"formula_full": "Li1 Mg6 Co1",
"formula_reduced": "LiMg6Co",
"formula_anonymous": "ABC6",
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"spacegroup": 123
},
{
"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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"formula_full": "Ca1 Ce1 Mg6",
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"spacegroup": 187
},
{
"id": "jvasp-2157",
"created_at": "2022-09-04T14:35:52.226503Z",
"updated_at": "2022-09-04T14:35:52.226537Z",
"structure_string": "Sb2 F6\n1.0\n4.367152 -0.020172 0.000000\n-1.730556 4.009688 0.000000\n0.000000 0.000000 7.150453\nSb F\n2 6\ndirect\n0.205662 0.790590 0.250000 Sb\n0.790589 0.205663 0.750000 Sb\n0.315356 0.380898 0.250000 F\n0.380898 0.315356 0.750000 F\n0.976715 0.588033 0.932154 F\n0.588031 0.976716 0.067845 F\n0.976715 0.588033 0.567845 F\n0.588031 0.976716 0.432155 F\n",
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"volume": 124.96137521126097,
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"spacegroup": 40
},
{
"id": "jvasp-91289",
"created_at": "2022-09-04T14:35:56.382322Z",
"updated_at": "2022-09-04T14:35:56.382347Z",
"structure_string": "Sr2 In8 Ni2\n1.0\n4.381544 -0.000000 -1.149986\n-0.000000 7.390137 0.000000\n0.001840 0.000000 8.929037\nSr In Ni\n2 8 2\ndirect\n0.120888 0.750000 0.241774 Sr\n0.879111 0.250000 0.758225 Sr\n0.689575 0.048600 0.379151 In\n0.310424 0.951400 0.620849 In\n0.310424 0.548600 0.620849 In\n0.689575 0.451400 0.379151 In\n0.075485 0.250000 0.150970 In\n0.924514 0.750000 0.849030 In\n0.500000 0.000000 -0.000000 In\n0.500000 0.500000 -0.000000 In\n0.774752 0.750000 0.549505 Ni\n0.225247 0.250000 0.450495 Ni\n",
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"density": 6.955794001275922,
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"volume": 289.1397343504215,
"volume_molar": 14.510334829727046,
"formula_full": "Sr2 In8 Ni2",
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{
"id": "jvasp-102460",
"created_at": "2022-09-04T14:36:50.569945Z",
"updated_at": "2022-09-04T14:36:50.569966Z",
"structure_string": "Ca2 Tl1 Zn1\n1.0\n4.599246 -0.000000 2.655376\n1.533082 4.336211 2.655376\n-0.000000 -0.000000 5.310752\nCa Tl Zn\n2 1 1\ndirect\n0.750000 0.750000 0.750001 Ca\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500001 Tl\n0.000000 0.000000 0.000000 Zn\n",
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}