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{
"id": "jvasp-41626",
"created_at": "2022-09-04T14:37:42.388301Z",
"updated_at": "2022-09-04T14:37:42.388321Z",
"structure_string": "Tm2 Sb2 Pb4 O12\n1.0\n5.095761 2.930645 0.001881\n-5.095754 2.930634 -0.001894\n-3.263892 -0.000030 9.640185\nTm Sb Pb O\n2 2 4 12\ndirect\n0.249236 0.249232 0.250002 Tm\n0.750763 0.750765 0.749999 Tm\n0.500001 -0.000001 0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.906016 0.643068 0.127124 Pb\n0.643069 0.906014 0.372877 Pb\n0.093983 0.356929 0.872878 Pb\n0.356930 0.093983 0.627124 Pb\n0.113996 0.309887 0.414576 O\n0.309888 0.113999 0.085425 O\n0.120511 0.821918 0.350770 O\n0.821924 0.120518 0.149231 O\n0.879488 0.178079 0.649232 O\n0.665319 0.358985 0.878531 O\n0.334681 0.641013 0.121470 O\n0.641020 0.334678 0.378536 O\n0.690111 0.885998 0.914576 O\n0.358980 0.665320 0.621465 O\n0.178075 0.879479 0.850770 O\n0.886004 0.690110 0.585425 O\n",
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{
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"updated_at": "2022-09-04T14:37:42.293847Z",
"structure_string": "Ba6 Ca4 Si4 N12\n1.0\n4.956749 3.429990 -1.033020\n4.956749 -3.429990 -1.033020\n0.005290 0.000000 -13.412294\nBa Ca Si N\n6 4 4 12\ndirect\n0.404474 0.595526 0.250000 Ba\n0.595526 0.404474 0.750000 Ba\n0.798580 0.323285 0.007062 Ba\n0.676716 0.201421 0.492938 Ba\n0.201421 0.676716 0.992938 Ba\n0.323285 0.798580 0.507061 Ba\n0.091707 0.211341 0.282249 Ca\n0.788660 0.908294 0.217751 Ca\n0.908294 0.788660 0.717751 Ca\n0.211341 0.091707 0.782249 Ca\n0.630320 0.928374 0.920035 Si\n0.071626 0.369681 0.579964 Si\n0.928374 0.630320 0.420036 Si\n0.369681 0.071626 0.079964 Si\n0.227716 0.436809 0.661532 N\n0.983786 0.890203 0.369711 N\n0.109797 0.016214 0.130288 N\n0.016214 0.109797 0.630288 N\n0.890203 0.983786 0.869711 N\n0.197479 0.377006 0.446469 N\n0.622994 0.802522 0.053531 N\n0.802522 0.622994 0.553531 N\n0.377006 0.197479 0.946468 N\n0.772284 0.563192 0.338468 N\n0.436809 0.227716 0.161532 N\n0.563192 0.772284 0.838468 N\n",
"nsites": 26,
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],
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"volume_molar": 10.562450736723475,
"formula_full": "Ba6 Ca4 Si4 N12",
"formula_reduced": "Ba3Ca2(SiN3)2",
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{
"id": "jvasp-35118",
"created_at": "2022-09-04T14:37:42.203686Z",
"updated_at": "2022-09-04T14:37:42.203721Z",
"structure_string": "Ba1 Al2 Si2 O8\n1.0\n2.670723 -4.625827 0.000000\n2.670723 4.625827 -0.000000\n0.000000 -0.000000 7.867780\nBa Al Si O\n1 2 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333332 0.666667 0.705853 Al\n0.666667 0.333332 0.294147 Al\n0.333332 0.666667 0.283514 Si\n0.666667 0.333332 0.716486 Si\n0.333332 0.666667 0.487280 O\n0.666667 0.333332 0.512720 O\n0.575138 0.563948 0.793526 O\n0.988809 0.424861 0.793526 O\n0.436052 0.011190 0.793526 O\n0.424861 0.436051 0.206474 O\n0.011190 0.575138 0.206474 O\n0.563947 0.988809 0.206474 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Al-Ba-O-Si",
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"density_atomic": 0.0668717849834642,
"volume": 194.4018692369972,
"volume_molar": 9.005503235017775,
"formula_full": "Ba1 Al2 Si2 O8",
"formula_reduced": "BaAl2(SiO4)2",
"formula_anonymous": "AB2C2D8",
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{
"id": "jvasp-39126",
"created_at": "2022-09-04T14:37:54.837230Z",
"updated_at": "2022-09-04T14:37:54.837255Z",
"structure_string": "Sc2 Al2 C2 O2\n1.0\n1.640476 0.947128 10.093025\n-1.640476 0.947128 10.093025\n0.000000 -1.894259 10.093025\nSc Al C O\n2 2 2 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500001 0.500001 0.500000 Sc\n0.738711 0.738711 0.738709 Al\n0.261290 0.261290 0.261290 Al\n0.618382 0.618382 0.618381 C\n0.381619 0.381619 0.381618 C\n0.200001 0.200001 0.200001 O\n0.800000 0.800000 0.799997 O\n",
"nsites": 8,
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],
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"density": 3.527764890400728,
"density_atomic": 0.08502338123540117,
"volume": 94.09176492111845,
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"formula_full": "Sc2 Al2 C2 O2",
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},
{
"id": "jvasp-35907",
"created_at": "2022-09-04T14:37:35.641043Z",
"updated_at": "2022-09-04T14:37:35.641069Z",
"structure_string": "Ba1 Ti2 As2 O1\n1.0\n4.056341 0.000000 0.000000\n-0.000000 4.056341 0.000000\n0.000000 -0.000000 7.349571\nBa Ti As O\n1 2 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.243398 As\n0.000000 0.000000 0.756602 As\n0.500000 0.500000 0.000000 O\n",
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],
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"density_atomic": 0.04961583975105919,
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"formula_full": "Ba1 Ti2 As2 O1",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 123
},
{
"id": "jvasp-40929",
"created_at": "2022-09-04T14:37:42.031348Z",
"updated_at": "2022-09-04T14:37:42.031370Z",
"structure_string": "K1 Zn4 Sb3 O12\n1.0\n5.504045 3.177761 2.463512\n-5.504044 3.177762 2.463512\n-0.000000 -6.355523 2.463512\nK Zn Sb O\n1 4 3 12\ndirect\n0.508880 0.508879 0.508879 K\n0.025414 0.637357 0.508034 Zn\n0.508034 0.025414 0.637357 Zn\n0.637359 0.508034 0.025413 Zn\n0.987495 0.987494 0.987495 Zn\n0.067152 0.193134 0.652722 Sb\n0.193134 0.652721 0.067153 Sb\n0.652722 0.067152 0.193135 Sb\n0.734469 0.161845 0.534511 O\n0.116992 0.319450 0.986397 O\n0.319451 0.986396 0.116992 O\n0.986396 0.116991 0.319451 O\n0.391101 0.252648 0.729213 O\n0.654815 0.962685 0.891798 O\n0.729214 0.391100 0.252647 O\n0.252647 0.729212 0.391102 O\n0.534512 0.734468 0.161845 O\n0.891798 0.654814 0.962686 O\n0.962686 0.891798 0.654814 O\n0.161845 0.534512 0.734469 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.511005076272986,
"density_atomic": 0.077360777806756,
"volume": 258.52894150003465,
"volume_molar": 7.784488381235072,
"formula_full": "K1 Zn4 Sb3 O12",
"formula_reduced": "KZn4(SbO4)3",
"formula_anonymous": "AB3C4D12",
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"spacegroup": 146
},
{
"id": "jvasp-58332",
"created_at": "2022-09-04T14:37:42.265201Z",
"updated_at": "2022-09-04T14:37:42.265217Z",
"structure_string": "Ba2 Ho1 Cu3 O7\n1.0\n3.833613 0.000000 0.000000\n0.000000 3.918670 0.000000\n0.000000 0.000000 11.706772\nBa Ho Cu O\n2 1 3 7\ndirect\n0.500000 0.500000 0.817552 Ba\n0.500000 0.500000 0.182448 Ba\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.645030 Cu\n0.000000 0.000000 0.354969 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.619415 O\n0.500000 0.000000 0.380585 O\n0.000000 0.500000 0.620774 O\n0.000000 0.500000 0.379226 O\n0.000000 0.000000 0.839316 O\n0.000000 0.000000 0.160683 O\n",
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],
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"density": 7.008039303126517,
"density_atomic": 0.07391953580237602,
"volume": 175.86690526243993,
"volume_molar": 8.146886603969214,
"formula_full": "Ba2 Ho1 Cu3 O7",
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"formula_anonymous": "AB2C3D7",
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"spacegroup": 47
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{
"id": "jvasp-109915",
"created_at": "2022-09-04T14:38:27.184365Z",
"updated_at": "2022-09-04T14:38:27.184402Z",
"structure_string": "Ba1 Na1 H6 Ir1\n1.0\n4.769322 -0.000000 2.753569\n1.589774 4.496560 2.753569\n-0.000000 -0.000000 5.507138\nBa Na H Ir\n1 1 6 1\ndirect\n0.749999 0.750000 0.750001 Ba\n0.250000 0.250000 0.250000 Na\n0.782298 0.217702 0.217702 H\n0.217701 0.782298 0.217702 H\n0.782297 0.782298 0.217703 H\n0.217701 0.782298 0.782299 H\n0.782298 0.217702 0.782299 H\n0.217702 0.217702 0.782299 H\n0.000000 0.000000 0.000000 Ir\n",
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],
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"density": 5.04166366807278,
"density_atomic": 0.07620430604768712,
"volume": 118.10356221035569,
"volume_molar": 7.902625287646431,
"formula_full": "Ba1 Na1 H6 Ir1",
"formula_reduced": "BaNaH6Ir",
"formula_anonymous": "ABCD6",
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"spacegroup": 216
},
{
"id": "jvasp-30489",
"created_at": "2022-09-04T14:38:15.333844Z",
"updated_at": "2022-09-04T14:38:15.333856Z",
"structure_string": "Yb2 H4 Cl2 O4\n1.0\n5.934894 0.000000 0.474850\n0.000000 3.595673 0.000000\n-1.155121 0.000000 6.685278\nYb H Cl O\n2 4 2 4\ndirect\n0.257976 0.250001 0.085539 Yb\n0.742024 0.750000 0.914463 Yb\n0.836043 0.250001 0.242206 H\n0.602750 0.750000 0.315704 H\n0.397251 0.250001 0.684295 H\n0.163955 0.750000 0.757794 H\n0.189234 0.750000 0.417925 Cl\n0.810764 0.250001 0.582075 Cl\n0.870915 0.250001 0.104104 O\n0.509001 0.750000 0.189062 O\n0.490998 0.250001 0.810938 O\n0.129083 0.750000 0.895895 O\n",
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],
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"volume": 144.63567853794805,
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"formula_full": "Yb2 H4 Cl2 O4",
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"formula_anonymous": "ABC2D2",
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{
"id": "jvasp-108192",
"created_at": "2022-09-04T14:38:20.681405Z",
"updated_at": "2022-09-04T14:38:20.681429Z",
"structure_string": "Li1 Cr1 Co2 O6\n1.0\n6.030902 -0.043930 1.549994\n5.376137 2.733287 1.549994\n-0.071361 -0.016824 5.822847\nLi Cr Co O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n-0.000001 0.000001 0.500000 Cr\n0.328952 0.328955 0.826230 Co\n0.671046 0.671048 0.173769 Co\n0.160626 0.160628 0.389290 O\n0.492990 0.492992 0.730182 O\n0.507008 0.507010 0.269817 O\n0.828169 0.828171 0.043407 O\n0.839372 0.839375 0.610709 O\n0.171829 0.171832 0.956592 O\n",
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"density_atomic": 0.10237053676533624,
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"formula_full": "Li1 Cr1 Co2 O6",
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{
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"created_at": "2022-09-04T14:38:28.922773Z",
"updated_at": "2022-09-04T14:38:28.922804Z",
"structure_string": "Sr2 Bi4 B8 O20\n1.0\n6.833038 -0.070467 -0.020554\n-1.482924 6.632921 -0.052633\n-3.213245 -1.697588 9.218609\nSr Bi B O\n2 4 8 20\ndirect\n0.035620 0.842190 0.167529 Sr\n0.964381 0.157810 0.832472 Sr\n0.727121 0.632552 0.666709 Bi\n0.272879 0.367447 0.333292 Bi\n0.701278 0.028985 0.403532 Bi\n0.298722 0.971015 0.596469 Bi\n0.590916 0.264007 0.903575 B\n0.799735 0.287800 0.171277 B\n0.409085 0.735992 0.096426 B\n0.200265 0.712199 0.828724 B\n0.844958 0.595787 0.368950 B\n0.602591 0.791680 0.930299 B\n0.397409 0.208320 0.069702 B\n0.155043 0.404213 0.631051 B\n0.885845 0.506609 0.249741 O\n0.924290 0.808578 0.402571 O\n0.062198 0.829979 0.753160 O\n0.261877 0.516243 0.556200 O\n0.114155 0.493390 0.750259 O\n0.788801 0.818893 0.906443 O\n0.582785 0.246969 0.763782 O\n0.937802 0.170020 0.246841 O\n0.738123 0.483757 0.443801 O\n0.598307 0.752153 0.065747 O\n0.783613 0.288090 0.016291 O\n0.211200 0.181107 0.093558 O\n0.358056 0.100818 0.408899 O\n0.582815 0.198213 0.173264 O\n0.417186 0.801786 0.826737 O\n0.417216 0.753031 0.236219 O\n0.641944 0.899181 0.591101 O\n0.075711 0.191421 0.597430 O\n0.216387 0.711909 0.983710 O\n0.401693 0.247847 0.934254 O\n",
"nsites": 34,
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"elements": [
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],
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"density": 5.662302708858507,
"density_atomic": 0.08178199099042041,
"volume": 415.7394505592633,
"volume_molar": 7.363651443391013,
"formula_full": "Sr2 Bi4 B8 O20",
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{
"id": "jvasp-26764",
"created_at": "2022-09-04T14:38:20.640414Z",
"updated_at": "2022-09-04T14:38:20.640437Z",
"structure_string": "Rb1 Na7 Co2 O6\n1.0\n4.529926 -0.000107 0.000094\n-2.265077 5.189506 -0.189047\n0.000224 -0.099955 10.474062\nRb Na Co O\n1 7 2 6\ndirect\n0.000000 0.000001 -0.000001 Rb\n0.123462 0.246982 0.715658 Na\n0.278217 0.556394 0.109807 Na\n0.771089 0.542232 0.601462 Na\n0.721782 0.443607 0.890191 Na\n0.876538 0.753020 0.284341 Na\n0.228912 0.457770 0.398538 Na\n0.500000 0.000001 0.500000 Na\n0.404542 0.809129 0.761827 Co\n0.595458 0.190872 0.238172 Co\n0.427775 0.855422 0.282759 O\n0.316287 0.632544 0.608583 O\n0.683712 0.367454 0.391415 O\n0.291722 0.583420 0.888495 O\n0.572228 0.144585 0.717240 O\n0.708275 0.416576 0.111506 O\n",
"nsites": 16,
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"elements": [
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],
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"volume": 246.136952406974,
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"formula_full": "Rb1 Na7 Co2 O6",
"formula_reduced": "RbNa7(CoO3)2",
"formula_anonymous": "AB2C6D7",
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"spacegroup": 12
}
]
}