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{
"id": "jvasp-118382",
"created_at": "2022-09-04T14:38:48.394366Z",
"updated_at": "2022-09-04T14:38:48.394400Z",
"structure_string": "Ga1 P2\n1.0\n4.133032 -1.053150 0.765131\n2.869427 -4.741458 0.323855\n0.613271 -1.714110 -3.472800\nGa P\n1 2\ndirect\n0.846997 0.137255 0.609387 Ga\n0.514365 0.140237 0.146993 P\n0.639141 0.674576 0.612695 P\n",
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{
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"structure_string": "Al1 Sn1 F5\n1.0\n3.533996 0.000000 1.299595\n1.435219 5.269294 1.552006\n-0.081672 0.015539 5.676894\nAl Sn F\n1 1 5\ndirect\n0.500001 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Sn\n0.500001 0.769177 0.230823 F\n0.500001 0.230822 0.769178 F\n0.717323 0.282678 0.282678 F\n0.282679 0.717322 0.717322 F\n0.000000 0.500000 0.500000 F\n",
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{
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"structure_string": "Xe1\n1.0\n0.000000 -2.508710 -3.543757\n-2.172607 1.254355 -3.543757\n2.172607 1.254356 -3.543758\nXe\n1\ndirect\n0.499998 0.500001 0.500001 Xe\n",
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"elements": [
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{
"id": "jvasp-21210",
"created_at": "2022-09-04T14:35:41.744566Z",
"updated_at": "2022-09-04T14:35:41.744594Z",
"structure_string": "Xe1\n1.0\n0.000000 -2.508030 3.545814\n-2.172017 1.254015 3.545814\n-2.172018 -1.254015 -3.545814\nXe\n1\ndirect\n0.000000 0.000000 0.000000 Xe\n",
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"elements": [
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"volume": 57.947306270826765,
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"spacegroup": 225
},
{
"id": "jvasp-1047",
"created_at": "2022-09-04T14:37:43.909398Z",
"updated_at": "2022-09-04T14:37:43.909408Z",
"structure_string": "Xe1\n1.0\n0.000000 -2.508029 3.545815\n-2.172017 1.254015 3.545815\n-2.172018 -1.254015 -3.545815\nXe\n1\ndirect\n0.000000 0.000000 0.000000 Xe\n",
"nsites": 1,
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"spacegroup": 225
},
{
"id": "jvasp-3114",
"created_at": "2022-09-04T14:37:40.102679Z",
"updated_at": "2022-09-04T14:37:40.102703Z",
"structure_string": "Sr1 Mg2 N2\n1.0\n1.812359 -3.139099 0.000000\n1.812359 3.139099 0.000000\n0.000000 0.000000 6.370894\nSr Mg N\n1 2 2\ndirect\n0.000000 0.000000 0.500000 Sr\n0.333333 0.666667 0.868605 Mg\n0.666667 0.333333 0.131394 Mg\n0.333333 0.666667 0.219908 N\n0.666667 0.333333 0.780091 N\n",
"nsites": 5,
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"elements": [
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"Mg",
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],
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"density": 3.7623345253148957,
"density_atomic": 0.06897479017569037,
"volume": 72.49025313834461,
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"formula_full": "Sr1 Mg2 N2",
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"formula_anonymous": "AB2C2",
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{
"id": "jvasp-97340",
"created_at": "2022-09-04T14:38:15.435742Z",
"updated_at": "2022-09-04T14:38:15.435767Z",
"structure_string": "Rb2 Sm2 P8 O24\n1.0\n7.281638 0.013885 -1.416851\n-3.643308 6.304661 -1.416851\n0.013619 0.023651 10.586146\nRb Sm P O\n2 2 8 24\ndirect\n0.182079 0.817920 0.750000 Rb\n0.817920 0.182079 0.250000 Rb\n0.878762 0.121237 0.750000 Sm\n0.121237 0.878762 0.250000 Sm\n0.707324 0.367337 0.994750 P\n0.367338 0.707324 0.494750 P\n0.292675 0.632662 0.005250 P\n0.695819 0.736468 0.934935 P\n0.304180 0.263531 0.065066 P\n0.736469 0.695819 0.434935 P\n0.632662 0.292675 0.505251 P\n0.263531 0.304180 0.565066 P\n0.490416 0.634549 0.406490 O\n0.798735 0.745662 0.314799 O\n0.254337 0.201265 0.185201 O\n0.201265 0.254337 0.685201 O\n0.745663 0.798734 0.814800 O\n0.365450 0.509583 0.093510 O\n0.177875 0.686169 0.397404 O\n0.723834 0.472692 0.432125 O\n0.313830 0.822124 0.102597 O\n0.822125 0.313829 0.602597 O\n0.686170 0.177874 0.897404 O\n0.909941 0.509651 0.108549 O\n0.490348 0.090059 0.391451 O\n0.090059 0.490348 0.891451 O\n0.509583 0.365450 0.593510 O\n0.509651 0.909940 0.608549 O\n0.138842 0.150324 0.425446 O\n0.150325 0.138842 0.925446 O\n0.861157 0.849674 0.574554 O\n0.472692 0.723834 0.932126 O\n0.276165 0.527307 0.567875 O\n0.527307 0.276165 0.067875 O\n0.849675 0.861157 0.074554 O\n0.634550 0.490416 0.906491 O\n",
"nsites": 36,
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"elements": [
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"Sm",
"P",
"O"
],
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"density": 3.76229172457434,
"density_atomic": 0.07391976425529861,
"volume": 487.0145401934165,
"volume_molar": 8.14686142558731,
"formula_full": "Rb2 Sm2 P8 O24",
"formula_reduced": "RbSm(PO3)4",
"formula_anonymous": "ABC4D12",
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"spacegroup": 15
},
{
"id": "jvasp-33799",
"created_at": "2022-09-04T14:38:07.426950Z",
"updated_at": "2022-09-04T14:38:07.426975Z",
"structure_string": "Se2 Br4\n1.0\n7.588379 0.000000 0.000000\n-0.000000 7.588379 0.000000\n0.000000 0.000000 3.660556\nSe Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Se\n0.499999 0.499999 0.500003 Se\n0.322965 0.322965 0.000000 Br\n0.677035 0.677035 0.000000 Br\n0.822964 0.177035 0.500003 Br\n0.177035 0.822964 0.500003 Br\n",
"nsites": 6,
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"elements": [
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"Br"
],
"chemical_system": "Br-Se",
"density": 3.761924996898829,
"density_atomic": 0.02846467097900432,
"volume": 210.78761122605735,
"volume_molar": 21.15654442112456,
"formula_full": "Se2 Br4",
"formula_reduced": "SeBr2",
"formula_anonymous": "AB2",
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"spacegroup": 136
},
{
"id": "jvasp-115546",
"created_at": "2022-09-04T14:38:50.359358Z",
"updated_at": "2022-09-04T14:38:50.359384Z",
"structure_string": "Ba1 In1 Br1\n1.0\n6.028461 1.715797 0.000000\n2.025017 6.894059 0.000000\n0.000000 0.000000 3.848421\nBa In Br\n1 1 1\ndirect\n-0.047089 -0.051327 0.000000 Ba\n-0.048187 0.449178 0.000000 In\n0.452373 -0.050422 0.000000 Br\n",
"nsites": 3,
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"elements": [
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"In",
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],
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"density": 3.761861404050427,
"density_atomic": 0.02046787573758554,
"volume": 146.57114585130319,
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"formula_full": "Ba1 In1 Br1",
"formula_reduced": "BaInBr",
"formula_anonymous": "ABC",
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"spacegroup": 10
},
{
"id": "jvasp-36883",
"created_at": "2022-09-04T14:37:57.771310Z",
"updated_at": "2022-09-04T14:37:57.771335Z",
"structure_string": "Rb1 Sn1 Br3\n1.0\n5.803646 -0.002358 -0.014603\n0.012389 5.805974 0.012375\n0.032712 0.054556 5.814992\nRb Sn Br\n1 1 3\ndirect\n-0.000581 0.011153 0.038742 Rb\n0.493539 0.488118 0.482037 Sn\n0.490545 0.476230 0.978769 Br\n0.493343 0.986646 0.464639 Br\n0.993154 0.487852 0.465811 Br\n",
"nsites": 5,
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"elements": [
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"Sn",
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],
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"volume": 195.93992513807828,
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"formula_full": "Rb1 Sn1 Br3",
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},
{
"id": "jvasp-2709",
"created_at": "2022-09-04T14:36:58.998667Z",
"updated_at": "2022-09-04T14:36:58.998692Z",
"structure_string": "K2 Pd1 F6\n1.0\n2.870988 -4.972696 0.000000\n2.870988 4.972696 0.000000\n0.000000 0.000000 4.616396\nK Pd F\n2 1 6\ndirect\n0.333333 0.666668 0.717162 K\n0.666668 0.333333 0.282838 K\n0.000000 0.000000 0.000000 Pd\n0.836067 0.672134 0.771858 F\n0.327867 0.163934 0.771858 F\n0.836067 0.163934 0.771858 F\n0.163934 0.327867 0.228143 F\n0.672134 0.836067 0.228143 F\n0.163934 0.836067 0.228143 F\n",
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{
"id": "jvasp-98020",
"created_at": "2022-09-04T14:35:42.140105Z",
"updated_at": "2022-09-04T14:35:42.140123Z",
"structure_string": "Cu6 H4 C4 O16\n1.0\n4.930183 0.000000 -0.135691\n0.000000 5.872879 0.000000\n0.163218 0.000000 10.505212\nCu H C O\n6 4 4 16\ndirect\n0.000000 0.000000 0.000000 Cu\n0.752005 0.001940 0.415292 Cu\n0.247995 0.501940 0.084708 Cu\n0.247995 -0.001940 0.584708 Cu\n0.752005 0.498060 0.915292 Cu\n0.000000 0.500000 0.500000 Cu\n0.198799 0.700621 0.871233 H\n0.801201 0.200621 0.628767 H\n0.801201 0.299380 0.128767 H\n0.198798 0.799380 0.371233 H\n0.666565 0.806048 0.184251 C\n0.333435 0.193952 0.815749 C\n0.666565 0.693952 0.684251 C\n0.333434 0.306048 0.315749 C\n0.560975 0.797077 0.296018 O\n0.439025 0.297077 0.203982 O\n0.454283 0.280617 0.914476 O\n0.545717 0.780617 0.585524 O\n0.545716 0.719383 0.085524 O\n0.454283 0.219383 0.414476 O\n0.899732 0.593884 0.671056 O\n0.899732 0.906117 0.171056 O\n0.076953 0.689125 0.945319 O\n0.923047 0.189125 0.554681 O\n0.923047 0.310875 0.054681 O\n0.076953 0.810875 0.445319 O\n0.439025 0.202923 0.703982 O\n0.560975 0.702923 0.796018 O\n0.100268 0.093883 0.828944 O\n0.100267 0.406117 0.328944 O\n",
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}