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{
"id": "jvasp-88031",
"created_at": "2022-09-04T14:35:59.421087Z",
"updated_at": "2022-09-04T14:35:59.421106Z",
"structure_string": "Cr2 O6\n1.0\n4.774903 0.000000 0.000000\n-2.387451 4.205092 0.000000\n0.000000 0.000000 5.760675\nCr O\n2 6\ndirect\n0.563683 0.795857 0.250000 Cr\n0.767825 0.204142 0.749999 Cr\n0.878945 0.763864 0.250000 O\n0.115081 0.236135 0.749999 O\n0.553068 0.000000 0.000000 O\n0.553068 0.000000 0.500000 O\n0.810260 0.552194 0.749999 O\n0.258066 0.447806 0.250000 O\n",
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{
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"structure_string": "Y2 Mg4\n1.0\n3.359978 0.000000 -0.000000\n-1.679988 2.909826 -0.000000\n-0.000000 0.000000 16.269155\nY Mg\n2 4\ndirect\n0.666667 0.333333 0.172580 Y\n0.666667 0.333333 0.827419 Y\n0.666667 0.333333 0.500000 Mg\n0.000000 0.000000 0.343592 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.656407 Mg\n",
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{
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"structure_string": "Cr2 O6\n1.0\n0.000000 4.772452 0.000579\n5.760360 0.000000 0.000000\n0.000000 -2.384584 -4.207474\nCr O\n2 6\ndirect\n0.405071 0.500000 0.796016 Cr\n0.609033 0.000000 0.203987 Cr\n0.293441 0.000000 0.235710 O\n0.914387 0.000000 0.551966 O\n0.362519 0.500000 0.448001 O\n0.057810 0.500000 0.764387 O\n0.619869 0.249994 -0.000036 O\n0.619869 0.750006 -0.000036 O\n",
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"formula_full": "Cr2 O6",
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{
"id": "jvasp-91525",
"created_at": "2022-09-04T14:37:51.567853Z",
"updated_at": "2022-09-04T14:37:51.567875Z",
"structure_string": "Ba1 Mg4 Si3\n1.0\n4.625458 0.000000 0.000000\n0.000000 4.625458 0.000000\n0.000000 0.000000 8.616795\nBa Mg Si\n1 4 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.682197 Mg\n0.000000 0.500000 0.682197 Mg\n0.500000 0.000000 0.317803 Mg\n0.000000 0.500000 0.317803 Mg\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.856647 Si\n0.500000 0.500000 0.143353 Si\n",
"nsites": 8,
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"elements": [
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"density": 2.8715536424236126,
"density_atomic": 0.043394505369086,
"volume": 184.3551374063859,
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"formula_full": "Ba1 Mg4 Si3",
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"spacegroup": 123
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{
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"created_at": "2022-09-04T14:36:39.938716Z",
"updated_at": "2022-09-04T14:36:39.938736Z",
"structure_string": "Rb3 Tb1 Cl6\n1.0\n6.935284 -0.000000 4.004089\n2.311761 6.538649 4.004089\n-0.000000 -0.000000 8.008177\nTb Rb Cl\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500001 Rb\n0.767857 0.232142 0.232143 Cl\n0.232142 0.232142 0.767858 Cl\n0.232142 0.767858 0.767858 Cl\n0.232142 0.767858 0.232142 Cl\n0.767857 0.232142 0.767859 Cl\n0.767857 0.767858 0.232143 Cl\n",
"nsites": 10,
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"formula_full": "Rb3 Tb1 Cl6",
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{
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"created_at": "2022-09-04T14:36:21.160125Z",
"updated_at": "2022-09-04T14:36:21.160152Z",
"structure_string": "Mo2 S4\n1.0\n3.189778 -0.000000 -0.000000\n-1.594889 2.762429 0.000000\n0.000000 0.000000 21.004769\nMo S\n2 4\ndirect\n0.666667 0.333333 0.447490 Mo\n0.333333 0.666667 0.150565 Mo\n0.333333 0.666667 0.522043 S\n0.666667 0.333333 0.225185 S\n0.333333 0.666667 0.372870 S\n0.666667 0.333333 0.076012 S\n",
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{
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"created_at": "2022-09-04T14:38:19.205931Z",
"updated_at": "2022-09-04T14:38:19.205956Z",
"structure_string": "K4 Si2 As4\n1.0\n5.892831 0.000000 -2.510670\n-1.283723 6.144994 -3.013044\n-0.008131 0.050074 8.151825\nK Si As\n4 2 4\ndirect\n0.856346 0.018339 0.712693 K\n0.356347 0.694353 0.712694 K\n0.643653 0.305646 0.287307 K\n0.143654 0.981660 0.287307 K\n0.250000 0.500000 0.000000 Si\n0.750000 0.500000 0.000000 Si\n0.602379 0.772262 0.204759 As\n0.102379 0.432496 0.204759 As\n0.897621 0.567503 0.795242 As\n0.397621 0.227737 0.795242 As\n",
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"density_atomic": 0.03377076473148492,
"volume": 296.11411170315813,
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"formula_full": "K4 Si2 As4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 72
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{
"id": "jvasp-119938",
"created_at": "2022-09-04T14:38:51.986678Z",
"updated_at": "2022-09-04T14:38:51.986707Z",
"structure_string": "Ba1 C1 O1\n1.0\n3.777816 -0.000000 -0.000000\n0.000000 3.777816 -0.000000\n0.000000 0.000000 6.696678\nBa C O\n1 1 1\ndirect\n0.000000 0.000000 0.380814 Ba\n0.000000 0.000000 0.795868 C\n0.000000 0.000000 -0.027568 O\n",
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"elements": [
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"density": 2.8726214104708,
"density_atomic": 0.03138919907877272,
"volume": 95.57427675906462,
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"formula_full": "Ba1 C1 O1",
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"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-105605",
"created_at": "2022-09-04T14:36:32.587671Z",
"updated_at": "2022-09-04T14:36:32.587696Z",
"structure_string": "K2 Pr1 Cu1 Cl6\n1.0\n6.407125 0.000000 3.699156\n2.135708 6.040696 3.699156\n-0.000000 -0.000000 7.398310\nK Pr Cu Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750001 0.750001 0.750000 K\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Cu\n0.239433 0.239433 0.760567 Cl\n0.239433 0.760568 0.760568 Cl\n0.760568 0.760568 0.239433 Cl\n0.239433 0.760568 0.239433 Cl\n0.760568 0.239433 0.760568 Cl\n0.760568 0.239433 0.239433 Cl\n",
"nsites": 10,
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"density_atomic": 0.03492346269156409,
"volume": 286.34044935113326,
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"formula_full": "K2 Pr1 Cu1 Cl6",
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{
"id": "jvasp-57149",
"created_at": "2022-09-04T14:37:10.689049Z",
"updated_at": "2022-09-04T14:37:10.689067Z",
"structure_string": "Ca2 Cl4 O8\n1.0\n5.716736 0.000000 0.000000\n0.000000 5.227942 -2.382991\n0.000000 -0.059494 6.795654\nCa Cl O\n2 4 8\ndirect\n0.750001 0.250000 0.500000 Ca\n0.250000 0.750000 0.500000 Ca\n0.250000 0.076888 0.153777 Cl\n0.750001 0.576888 0.153777 Cl\n0.250000 0.423113 0.846223 Cl\n0.750001 0.923112 0.846223 Cl\n0.409681 0.988069 0.300178 O\n0.409681 0.511932 0.699821 O\n0.590320 0.011932 0.699821 O\n0.090320 0.187891 0.699821 O\n0.909681 0.687891 0.699821 O\n0.909681 0.812110 0.300178 O\n0.590320 0.488069 0.300178 O\n0.090320 0.312110 0.300178 O\n",
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{
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"created_at": "2022-09-04T14:37:58.607720Z",
"updated_at": "2022-09-04T14:37:58.607751Z",
"structure_string": "Li3 Ni2 C4 O12\n1.0\n5.136547 0.073151 -0.006383\n-2.476089 5.419020 0.014749\n-0.041654 -0.039955 7.803893\nLi Ni C O\n3 2 4 12\ndirect\n0.291472 0.685407 0.060654 Li\n0.708485 0.321303 0.927430 Li\n0.800490 0.188844 0.446653 Li\n0.994334 0.999090 0.004664 Ni\n0.497250 0.508105 0.498687 Ni\n0.759532 0.891993 0.738949 C\n0.240820 0.386622 0.763240 C\n0.747107 0.604404 0.231221 C\n0.255781 0.110016 0.265899 C\n0.499751 0.404284 0.750328 O\n0.000274 0.103879 0.246988 O\n0.118174 0.361177 0.911588 O\n0.117149 0.405412 0.623377 O\n0.859044 0.560579 0.367924 O\n0.648356 0.862258 0.591037 O\n0.009678 0.897846 0.772178 O\n0.499356 0.611633 0.246143 O\n0.393528 0.156619 0.404890 O\n0.637255 0.934026 0.877075 O\n0.873425 0.635148 0.083934 O\n0.357790 0.061603 0.122364 O\n",
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{
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"structure_string": "Na12 V4 O12\n1.0\n0.000000 6.053579 0.029461\n10.628820 0.000000 0.000000\n0.000000 -0.162715 -6.034265\nNa V O\n12 4 12\ndirect\n0.914930 0.221214 0.967798 Na\n0.851024 0.993687 0.653443 Na\n0.985758 0.711700 0.481763 Na\n0.414930 0.278786 0.967798 Na\n0.514243 0.211700 0.518238 Na\n0.351024 0.506312 0.653443 Na\n0.648977 0.493687 0.346558 Na\n0.485758 0.788300 0.481763 Na\n0.585071 0.721214 0.032203 Na\n0.014243 0.288300 0.518238 Na\n0.148976 0.006312 0.346558 Na\n0.085071 0.778786 0.032203 Na\n0.166243 0.496198 0.171086 V\n0.666243 0.003802 0.171086 V\n0.333758 0.996198 0.828915 V\n0.833758 0.503802 0.828915 V\n0.612235 0.084458 0.890940 O\n0.689688 0.632059 0.685880 O\n0.681941 0.369361 0.723534 O\n0.818061 0.869361 0.276467 O\n0.810314 0.132059 0.314121 O\n0.887766 0.584458 0.109061 O\n0.112235 0.415542 0.890940 O\n0.189687 0.867941 0.685880 O\n0.181940 0.130639 0.723534 O\n0.318060 0.630639 0.276467 O\n0.310313 0.367941 0.314121 O\n0.387766 0.915542 0.109061 O\n",
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}