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{
"id": "jvasp-47709",
"created_at": "2022-09-04T14:37:29.066799Z",
"updated_at": "2022-09-04T14:37:29.066820Z",
"structure_string": "Ba2 C2 O6\n1.0\n0.000000 4.559451 0.173703\n5.357659 0.000000 0.000000\n0.000000 -2.323045 -6.531408\nBa C O\n2 2 6\ndirect\n0.343714 0.231197 0.231417 Ba\n0.656286 0.731197 0.768583 Ba\n0.753800 0.731201 0.245674 C\n0.246200 0.231200 0.754327 C\n0.827408 0.940992 0.181586 O\n0.827407 0.521436 0.181546 O\n0.588175 0.731177 0.363416 O\n0.411825 0.231176 0.636584 O\n0.172591 0.440992 0.818415 O\n0.172592 0.021436 0.818455 O\n",
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{
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"structure_string": "Li2 N2 O6\n1.0\n4.247094 -0.029990 3.741094\n1.671930 3.904274 3.741094\n-0.045818 -0.029990 5.659637\nLi N O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.499999 0.499999 0.500000 Li\n0.250000 0.250000 0.250000 N\n0.749999 0.749999 0.750001 N\n0.519259 0.980740 0.250000 O\n0.249999 0.519258 0.980742 O\n0.980740 0.250000 0.519259 O\n0.480740 0.019259 0.750001 O\n0.749999 0.480740 0.019259 O\n0.019259 0.749999 0.480741 O\n",
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{
"id": "jvasp-50131",
"created_at": "2022-09-04T14:37:06.309069Z",
"updated_at": "2022-09-04T14:37:06.309089Z",
"structure_string": "Ba2 Na4 O4\n1.0\n3.790122 0.000000 0.000000\n-1.895061 7.238825 0.000000\n0.000000 0.000000 6.241157\nBa Na O\n2 4 4\ndirect\n0.197323 0.394646 0.030581 Ba\n0.802676 0.605353 0.530581 Ba\n0.038433 0.076866 0.681447 Na\n0.417867 0.835733 0.868857 Na\n0.961566 0.923134 0.181447 Na\n0.582133 0.164266 0.368857 Na\n0.170137 0.340275 0.447944 O\n0.433932 0.867863 0.486062 O\n0.566068 0.132136 0.986063 O\n0.829863 0.659724 0.947944 O\n",
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"density_atomic": 0.05840010461333583,
"volume": 171.23256997927487,
"volume_molar": 10.311866391117437,
"formula_full": "Ba2 Na4 O4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 36
},
{
"id": "jvasp-101520",
"created_at": "2022-09-04T14:37:05.454814Z",
"updated_at": "2022-09-04T14:37:05.454833Z",
"structure_string": "Rb2 Li1 La1 Cl6\n1.0\n6.452386 -0.000000 3.725287\n2.150795 6.083368 3.725287\n-0.000000 -0.000000 7.450573\nRb Li La Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 La\n0.739020 0.260981 0.260980 Cl\n0.260981 0.260981 0.739019 Cl\n0.260981 0.739020 0.739019 Cl\n0.260981 0.739020 0.260980 Cl\n0.739020 0.260981 0.739019 Cl\n0.739020 0.739020 0.260980 Cl\n",
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"elements": [
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],
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"density": 3.006498668927583,
"density_atomic": 0.034193684214794226,
"volume": 292.45166847722726,
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"formula_full": "Rb2 Li1 La1 Cl6",
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{
"id": "jvasp-102384",
"created_at": "2022-09-04T14:37:06.759610Z",
"updated_at": "2022-09-04T14:37:06.759644Z",
"structure_string": "K2 Ru1 Au1 F6\n1.0\n5.377440 -0.000000 3.104666\n1.792480 5.069899 3.104666\n-0.000000 -0.000000 6.209333\nK Ru Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Au\n0.770204 0.229796 0.229796 F\n0.229796 0.229796 0.770204 F\n0.229795 0.770205 0.770205 F\n0.229795 0.770205 0.229796 F\n0.770204 0.229796 0.770205 F\n0.770204 0.770205 0.229796 F\n",
"nsites": 10,
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"elements": [
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"density": 4.808653342196384,
"density_atomic": 0.05907179499274546,
"volume": 169.28552791104602,
"volume_molar": 10.194612777112278,
"formula_full": "K2 Ru1 Au1 F6",
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{
"id": "jvasp-107583",
"created_at": "2022-09-04T14:36:58.660989Z",
"updated_at": "2022-09-04T14:36:58.661013Z",
"structure_string": "Ba2 Mn4 N4\n1.0\n4.397121 -0.000000 4.720846\n4.397122 4.397121 0.000000\n0.000000 -0.000000 9.441692\nBa Mn N\n2 4 4\ndirect\n-0.000000 0.000000 0.250000 Ba\n-0.000000 0.000000 0.750000 Ba\n0.729057 0.500000 0.635472 Mn\n0.270942 0.500000 0.364528 Mn\n0.270942 0.229057 0.864528 Mn\n0.729057 0.770942 0.135472 Mn\n0.680342 0.500000 0.159829 N\n0.319657 0.500000 0.840171 N\n0.319657 0.180343 0.340171 N\n0.680342 0.819657 0.659829 N\n",
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],
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"density": 5.006876536673334,
"density_atomic": 0.054778903840769215,
"volume": 182.55202822363702,
"volume_molar": 10.99354009986235,
"formula_full": "Ba2 Mn4 N4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 140
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{
"id": "jvasp-12731",
"created_at": "2022-09-04T14:37:06.843280Z",
"updated_at": "2022-09-04T14:37:06.843295Z",
"structure_string": "Na2 Mn2 Cl6\n1.0\n5.845374 -0.008193 4.261165\n2.162413 5.430694 4.261164\n-0.012099 -0.008192 7.233655\nNa Mn Cl\n2 2 6\ndirect\n0.853211 0.853213 0.853213 Na\n0.146787 0.146787 0.146787 Na\n0.659031 0.659032 0.659032 Mn\n0.340967 0.340968 0.340968 Mn\n0.931959 0.551684 0.282655 Cl\n0.282655 0.931960 0.551685 Cl\n0.448315 0.717344 0.068040 Cl\n0.068039 0.448316 0.717345 Cl\n0.717344 0.068040 0.448316 Cl\n0.551683 0.282656 0.931961 Cl\n",
"nsites": 10,
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"elements": [
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"Mn",
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],
"chemical_system": "Cl-Mn-Na",
"density": 2.6590913217388894,
"density_atomic": 0.04344701030647155,
"volume": 230.16543438687364,
"volume_molar": 13.860886439642973,
"formula_full": "Na2 Mn2 Cl6",
"formula_reduced": "NaMnCl3",
"formula_anonymous": "ABC3",
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"spacegroup": 148
},
{
"id": "jvasp-9998",
"created_at": "2022-09-04T14:37:06.854825Z",
"updated_at": "2022-09-04T14:37:06.854850Z",
"structure_string": "Ba2 Pr1 Sb1 O6\n1.0\n5.309122 -0.012443 3.026823\n1.752718 5.011479 3.026823\n-0.017576 -0.012443 6.111311\nBa Pr Sb O\n2 1 1 6\ndirect\n0.748770 0.748772 0.748770 Ba\n0.251229 0.251230 0.251229 Ba\n0.000000 0.000000 0.000000 Pr\n0.499999 0.500001 0.499999 Sb\n0.685859 0.271989 0.775750 O\n0.271988 0.775751 0.685859 O\n0.775750 0.685861 0.271988 O\n0.314140 0.728012 0.224249 O\n0.224249 0.314140 0.728011 O\n0.728011 0.224250 0.314139 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.446480930367755,
"density_atomic": 0.061298766998266196,
"volume": 163.13541837281727,
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"formula_full": "Ba2 Pr1 Sb1 O6",
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{
"id": "jvasp-12029",
"created_at": "2022-09-04T14:37:06.843948Z",
"updated_at": "2022-09-04T14:37:06.843967Z",
"structure_string": "Mn2 Sb2 Se4 I2\n1.0\n4.059568 0.000000 -0.000000\n-2.029784 6.677579 -0.165566\n-0.000000 -0.027821 10.084324\nMn Sb Se I\n2 2 4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.708302 0.416601 0.313777 Sb\n0.291700 0.583400 0.686222 Sb\n0.071708 0.143414 0.257874 Se\n0.363552 0.727102 0.443064 Se\n0.928294 0.856586 0.742126 Se\n0.636450 0.272898 0.556935 Se\n0.635632 0.271263 0.926169 I\n0.364370 0.728738 0.073831 I\n",
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"formula_full": "Mn2 Sb2 Se4 I2",
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{
"id": "jvasp-100898",
"created_at": "2022-09-04T14:37:06.901927Z",
"updated_at": "2022-09-04T14:37:06.901947Z",
"structure_string": "K2 Hg1 As1 I6\n1.0\n7.263559 -0.000000 4.193618\n2.421186 6.848149 4.193618\n-0.000000 -0.000000 8.387235\nK Hg As I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 As\n0.757184 0.242817 0.242817 I\n0.242817 0.242817 0.757184 I\n0.242817 0.757184 0.757184 I\n0.242817 0.757184 0.242817 I\n0.757184 0.242817 0.757184 I\n0.757184 0.757184 0.242817 I\n",
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],
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"created_at": "2022-09-04T14:37:28.732349Z",
"updated_at": "2022-09-04T14:37:28.732375Z",
"structure_string": "Co1 P2 O7\n1.0\n4.388212 -0.055218 -0.068040\n-0.676924 4.938594 0.020827\n-0.676823 -0.988974 4.838623\nCo P O\n1 2 7\ndirect\n0.723598 0.444814 0.947293 Co\n0.132097 0.004632 0.797236 P\n0.315098 0.594873 0.387475 P\n0.543253 0.675273 0.196035 O\n0.005735 0.395092 0.243886 O\n0.223596 0.886778 0.505327 O\n0.441461 0.148223 0.997016 O\n0.996211 0.766825 0.919910 O\n0.903942 0.196073 0.716835 O\n0.450987 0.472198 0.625281 O\n",
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{
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"created_at": "2022-09-04T14:37:28.720794Z",
"updated_at": "2022-09-04T14:37:28.720822Z",
"structure_string": "Fe1 P2 O7\n1.0\n5.022067 -0.015490 -0.726055\n1.029362 4.915466 0.726055\n0.007584 -0.009366 4.487798\nFe P O\n1 2 7\ndirect\n0.112245 0.112245 -0.000000 Fe\n0.263475 0.667519 0.592677 P\n0.667519 0.263476 0.407323 P\n0.550362 0.550364 0.500001 O\n0.145355 0.431347 0.728229 O\n0.073023 0.811468 0.294276 O\n0.337693 0.854246 0.818834 O\n0.811468 0.073021 0.705724 O\n0.854246 0.337694 0.181167 O\n0.431345 0.145356 0.271770 O\n",
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}