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{
"id": "jvasp-11587",
"created_at": "2022-09-04T14:37:13.290664Z",
"updated_at": "2022-09-04T14:37:13.290682Z",
"structure_string": "Sr3 Mg1 Fe2 S2 O5\n1.0\n3.874221 0.000000 -0.000000\n-0.000000 3.874221 0.000000\n-1.937110 -1.937110 13.662099\nSr Mg Fe S O\n3 1 2 2 5\ndirect\n0.500000 0.500000 0.000000 Sr\n0.636932 0.636932 0.273865 Sr\n0.363068 0.363068 0.726136 Sr\n0.750000 0.250000 0.500000 Mg\n0.069981 0.069981 0.139963 Fe\n0.930019 0.930019 0.860037 Fe\n0.193045 0.193045 0.386091 S\n0.806955 0.806955 0.613909 S\n0.076907 0.576907 0.153814 O\n0.577609 0.077609 0.155218 O\n0.922391 0.422391 0.844782 O\n0.423093 0.923093 0.846186 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "jvasp-11584",
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"updated_at": "2022-09-04T14:37:08.645974Z",
"structure_string": "Sr4 Mg1 Fe2 S2 O6\n1.0\n3.869783 0.000000 -0.000000\n0.000000 3.869783 0.000000\n0.000000 -0.000000 16.175055\nSr Mg Fe S O\n4 1 2 2 6\ndirect\n0.500000 0.000000 0.191591 Sr\n0.000000 0.500000 0.808409 Sr\n0.500000 0.000000 0.414415 Sr\n0.000000 0.500000 0.585585 Sr\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.312120 Fe\n0.500000 0.000000 0.687881 Fe\n0.000000 0.500000 0.096422 S\n0.500000 0.000000 0.903578 S\n0.000000 0.000000 0.294762 O\n0.500000 0.500000 0.293379 O\n0.500000 0.500000 0.706621 O\n0.000000 0.000000 0.705238 O\n0.000000 0.500000 0.432434 O\n0.500000 0.000000 0.567566 O\n",
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{
"id": "jvasp-95284",
"created_at": "2022-09-04T14:36:00.437065Z",
"updated_at": "2022-09-04T14:36:00.437094Z",
"structure_string": "Sr4 Mg4 P12 N20 O8\n1.0\n6.143602 0.000000 -3.312996\n0.000000 6.656926 0.000000\n-0.007196 0.000000 13.948888\nSr Mg P N O\n4 4 12 20 8\ndirect\n0.482291 0.250972 0.604175 Sr\n0.517708 0.750972 0.895825 Sr\n0.517708 0.749029 0.395825 Sr\n0.482291 0.249029 0.104175 Sr\n0.020535 0.493106 0.885133 Mg\n0.979464 0.993107 0.614867 Mg\n0.979464 0.506894 0.114867 Mg\n0.020535 0.006894 0.385133 Mg\n0.276315 0.259812 0.289098 P\n0.723684 0.759812 0.210902 P\n0.723684 0.740189 0.710902 P\n0.276315 0.240189 0.789098 P\n0.259893 0.776176 0.089784 P\n0.740106 0.276176 0.410216 P\n0.259893 0.723825 0.589784 P\n0.064859 0.517234 0.380750 P\n0.935140 0.017233 0.119249 P\n0.935140 0.482767 0.619249 P\n0.064859 0.982767 0.880750 P\n0.740106 0.223825 0.910216 P\n0.178412 0.477110 0.303221 N\n0.728263 0.080855 0.001693 N\n0.271736 0.580855 0.498306 N\n0.271736 0.919146 0.998306 N\n0.728263 0.419146 0.501693 N\n0.513753 0.298401 0.297287 N\n0.486247 0.798401 0.202713 N\n0.486246 0.701600 0.702713 N\n0.513752 0.201599 0.797287 N\n0.821587 0.977110 0.196779 N\n0.052613 0.811463 0.111379 N\n0.178412 0.022891 0.803221 N\n0.821587 0.522891 0.696779 N\n0.947386 0.188537 0.888621 N\n0.947386 0.311463 0.388621 N\n0.052613 0.688538 0.611379 N\n0.893885 0.794772 0.838803 N\n0.893886 0.705229 0.338803 N\n0.106114 0.205228 0.161197 N\n0.106113 0.294772 0.661197 N\n0.711196 0.592168 0.129088 O\n0.221119 0.949595 0.550173 O\n0.778879 0.449595 0.949827 O\n0.778880 0.050406 0.449827 O\n0.221120 0.550406 0.050173 O\n0.288803 0.407833 0.870911 O\n0.711195 0.907833 0.629088 O\n0.288804 0.092168 0.370911 O\n",
"nsites": 48,
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],
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"density": 3.57404584528189,
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"volume_molar": 7.155256702966398,
"formula_full": "Sr4 Mg4 P12 N20 O8",
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},
{
"id": "jvasp-11046",
"created_at": "2022-09-04T14:37:19.707826Z",
"updated_at": "2022-09-04T14:37:19.707836Z",
"structure_string": "Sr4 Mn2 Cu2 S2 O6\n1.0\n3.877164 0.000000 -0.000000\n-0.000000 3.877164 -0.000000\n0.000000 0.000000 15.832524\nSr Mn Cu S O\n4 2 2 2 6\ndirect\n0.500000 0.000000 0.184270 Sr\n0.000000 0.500000 0.815730 Sr\n0.500000 0.000000 0.413700 Sr\n0.000000 0.500000 0.586300 Sr\n0.000000 0.500000 0.305932 Mn\n0.500000 0.000000 0.694068 Mn\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.092040 S\n0.500000 0.000000 0.907960 S\n0.500000 0.500000 0.288580 O\n0.000000 0.000000 0.288580 O\n0.000000 0.000000 0.711420 O\n0.500000 0.500000 0.711420 O\n0.000000 0.500000 0.430437 O\n0.500000 0.000000 0.569563 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.215849750362551,
"density_atomic": 0.0672266521893736,
"volume": 238.0008445895673,
"volume_molar": 8.957966169482866,
"formula_full": "Sr4 Mn2 Cu2 S2 O6",
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"formula_anonymous": "ABCD2E3",
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"spacegroup": 129
},
{
"id": "jvasp-116800",
"created_at": "2022-09-04T14:38:43.232886Z",
"updated_at": "2022-09-04T14:38:43.232908Z",
"structure_string": "Sr4 Mn2 Cu4 S4 O4\n1.0\n5.347297 0.000051 1.770960\n-0.000019 5.632832 -0.000130\n-0.155569 0.000122 9.426596\nSr Mn Cu S O\n4 2 4 4 4\ndirect\n0.406263 0.000004 0.187494 Sr\n0.906263 0.500003 0.187495 Sr\n0.093734 0.499997 0.812516 Sr\n0.593734 -0.000003 0.812516 Sr\n0.499995 0.499999 0.000015 Mn\n0.999995 -0.000001 0.000013 Mn\n0.500019 0.749997 0.499990 Cu\n0.000020 0.249998 0.499990 Cu\n0.499979 0.250002 0.500000 Cu\n0.999981 0.750000 0.500000 Cu\n0.170881 0.999989 0.658260 S\n0.670882 0.499989 0.658259 S\n0.329129 0.500008 0.341719 S\n0.829129 0.000008 0.341720 S\n0.749999 0.750001 0.000004 O\n0.249999 0.750001 0.000004 O\n0.749999 0.250002 0.000004 O\n0.249999 0.250002 0.000004 O\n",
"nsites": 18,
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],
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"density": 5.274438832904756,
"density_atomic": 0.06305060566147976,
"volume": 285.4849657851415,
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"formula_full": "Sr4 Mn2 Cu4 S4 O4",
"formula_reduced": "Sr2MnCu2(SO)2",
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},
{
"id": "jvasp-119290",
"created_at": "2022-09-04T14:38:48.790093Z",
"updated_at": "2022-09-04T14:38:48.790132Z",
"structure_string": "Sr4 Mn2 Cu2 S2 O6\n1.0\n3.871816 -0.000000 0.000000\n0.000000 3.871816 0.000000\n-0.000000 -0.000000 15.805256\nSr Mn Cu S O\n4 2 2 2 6\ndirect\n-0.000000 0.500000 0.184118 Sr\n0.500000 0.000000 0.815882 Sr\n-0.000000 0.500000 0.413685 Sr\n0.500000 0.000000 0.586316 Sr\n0.500000 0.000000 0.305826 Mn\n-0.000000 0.500000 0.694175 Mn\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.500000 0.000000 0.092106 S\n-0.000000 0.500000 0.907895 S\n0.000000 0.000000 0.288499 O\n0.500000 0.500000 0.288499 O\n0.500000 0.500000 0.711501 O\n0.000000 0.000000 0.711501 O\n0.500000 0.000000 0.430423 O\n-0.000000 0.500000 0.569577 O\n",
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],
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"volume": 236.93594685935335,
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"formula_full": "Sr4 Mn2 Cu2 S2 O6",
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"spacegroup": 129
},
{
"id": "jvasp-112641",
"created_at": "2022-09-04T14:38:42.980896Z",
"updated_at": "2022-09-04T14:38:42.980924Z",
"structure_string": "Sr4 Mn2 Cu3 Se4 O4\n1.0\n9.428365 -0.026546 0.000000\n-7.664692 5.490653 0.000000\n-0.000000 -0.000000 5.741074\nSr Mn Cu Se O\n4 2 3 4 4\ndirect\n0.406302 0.096346 0.748847 Sr\n0.903653 0.593697 0.251152 Sr\n0.096346 0.406301 0.251152 Sr\n0.593698 0.903652 0.748847 Sr\n0.500000 -0.000000 0.250270 Mn\n-0.000000 0.500000 0.749729 Mn\n0.500000 0.499999 -0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.499999 0.500000 Cu\n0.165012 0.329059 0.753044 Se\n0.670940 0.834987 0.246956 Se\n0.329059 0.165012 0.246956 Se\n0.834988 0.670940 0.753044 Se\n0.751369 0.248630 0.500000 O\n0.248630 0.751369 0.500000 O\n0.749721 0.250278 -0.000000 O\n0.250278 0.749721 -0.000000 O\n",
"nsites": 17,
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"elements": [
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],
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"formula_full": "Sr4 Mn2 Cu3 Se4 O4",
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"spacegroup": 21
},
{
"id": "jvasp-102180",
"created_at": "2022-09-04T14:36:41.845421Z",
"updated_at": "2022-09-04T14:36:41.845447Z",
"structure_string": "Sr2 Mn1 Ga1 O5 F1\n1.0\n3.838734 -0.000000 0.000000\n0.000000 3.944790 0.000000\n0.000000 0.000000 7.743032\nSr Mn Ga O F\n2 1 1 5 1\ndirect\n0.499999 0.500000 0.763187 Sr\n0.499999 0.500000 0.236813 Sr\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Ga\n0.499999 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.754749 O\n0.000000 0.000000 0.245250 O\n0.499999 0.000000 0.500000 O\n0.000000 0.500000 0.500000 F\n",
"nsites": 10,
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],
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"density": 5.649191601889364,
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"volume": 117.25272967242785,
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"formula_full": "Sr2 Mn1 Ga1 O5 F1",
"formula_reduced": "Sr2MnGaO5F",
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"spacegroup": 47
},
{
"id": "jvasp-57136",
"created_at": "2022-09-04T14:38:31.622805Z",
"updated_at": "2022-09-04T14:38:31.622829Z",
"structure_string": "Sr2 Mn2 V4 Ag4 O16\n1.0\n5.619218 0.000000 0.000000\n-2.809610 4.970373 -0.056872\n0.000000 -0.065874 13.661851\nSr Mn V Ag O\n2 2 4 4 16\ndirect\n0.918746 0.000000 0.250000 Sr\n0.081255 0.000001 0.750000 Sr\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.634502 0.350587 0.372086 V\n0.365498 0.649413 0.627914 V\n0.716085 0.350587 0.872086 V\n0.283915 0.649413 0.127914 V\n0.290579 0.686143 0.400976 Ag\n0.709422 0.313857 0.599024 Ag\n0.604436 0.313856 0.099024 Ag\n0.395564 0.686144 0.900976 Ag\n0.079199 0.307387 0.098558 O\n0.278163 0.177349 0.385227 O\n0.100813 0.822650 0.114773 O\n0.228189 0.307388 0.598558 O\n0.920801 0.692613 0.901442 O\n0.771812 0.692613 0.401442 O\n0.280731 0.680817 0.746745 O\n0.575509 0.789198 0.053413 O\n0.719269 0.319183 0.253255 O\n0.400085 0.680816 0.246745 O\n0.424491 0.210802 0.946587 O\n0.213689 0.789198 0.553413 O\n0.899187 0.177350 0.885227 O\n0.786311 0.210802 0.446588 O\n0.599915 0.319184 0.753255 O\n0.721838 0.822651 0.614773 O\n",
"nsites": 28,
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],
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"density": 5.119569813910587,
"density_atomic": 0.0733850485089109,
"volume": 381.5491107374557,
"volume_molar": 8.20622304183495,
"formula_full": "Sr2 Mn2 V4 Ag4 O16",
"formula_reduced": "SrMnV2(AgO4)2",
"formula_anonymous": "ABC2D2E8",
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"spacegroup": 15
},
{
"id": "jvasp-40993",
"created_at": "2022-09-04T14:37:33.272684Z",
"updated_at": "2022-09-04T14:37:33.272709Z",
"structure_string": "Sr2 Mn1 Zn2 As2 O2\n1.0\n0.000000 -4.131335 0.000000\n-4.131335 0.000000 0.000000\n2.065667 2.065667 -9.389516\nSr Mn Zn As O\n2 1 2 2 2\ndirect\n0.587650 0.587650 0.175299 Sr\n0.412351 0.412351 0.824701 Sr\n0.000000 0.000000 0.000000 Mn\n0.750001 0.250000 0.500000 Zn\n0.250000 0.750001 0.500000 Zn\n0.166671 0.166671 0.333344 As\n0.833329 0.833329 0.666656 As\n0.500001 0.000000 0.000000 O\n0.000000 0.500001 0.000000 O\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "As-Mn-O-Sr-Zn",
"density": 5.624647942117509,
"density_atomic": 0.05615888525301023,
"volume": 160.25959132651377,
"volume_molar": 10.723397967870454,
"formula_full": "Sr2 Mn1 Zn2 As2 O2",
"formula_reduced": "Sr2MnZn2(AsO)2",
"formula_anonymous": "AB2C2D2E2",
"energy_above_hull": 1.0794845734865903,
"spacegroup": 139
},
{
"id": "jvasp-110539",
"created_at": "2022-09-04T14:38:39.665466Z",
"updated_at": "2022-09-04T14:38:39.665487Z",
"structure_string": "Sr1 Nd1 Mn1 Co1 O6\n1.0\n4.672582 0.000000 2.697717\n1.557527 4.405353 2.697717\n0.000000 0.000000 5.395434\nSr Nd Mn Co O\n1 1 1 1 6\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Nd\n0.750000 0.749999 0.750001 Mn\n0.250000 0.250000 0.250000 Co\n0.500211 0.500211 -0.000211 O\n-0.000211 -0.000211 0.500211 O\n-0.000211 0.500211 0.500211 O\n0.500211 -0.000211 -0.000211 O\n0.500211 -0.000211 0.500211 O\n-0.000211 0.500211 -0.000211 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Co-Mn-Nd-O-Sr",
"density": 6.604525308519815,
"density_atomic": 0.0900401002627616,
"volume": 111.06162666209022,
"volume_molar": 6.688287487936763,
"formula_full": "Sr1 Nd1 Mn1 Co1 O6",
"formula_reduced": "SrNdMnCoO6",
"formula_anonymous": "ABCDE6",
"energy_above_hull": 2.5195846951379317,
"spacegroup": 216
},
{
"id": "jvasp-112348",
"created_at": "2022-09-04T14:38:26.435606Z",
"updated_at": "2022-09-04T14:38:26.435629Z",
"structure_string": "Sr2 Nd1 Sm1 Mn4 O12\n1.0\n5.431010 0.003980 0.046999\n0.050797 5.430774 0.046999\n0.006683 0.006626 7.716175\nSr Nd Sm Mn O\n2 1 1 4 12\ndirect\n0.749736 0.749737 0.999739 Sr\n0.249791 0.249792 0.499846 Sr\n0.753474 0.753474 0.504655 Nd\n0.256769 0.256768 0.005670 Sm\n0.250586 0.750748 0.751274 Mn\n0.750382 0.250044 0.249610 Mn\n0.250044 0.750381 0.249610 Mn\n0.750748 0.250586 0.751274 Mn\n0.473859 0.473859 0.724456 O\n0.974559 0.974558 0.222965 O\n0.034387 0.464147 0.240001 O\n0.534230 0.965771 0.742726 O\n0.209040 0.776159 0.499674 O\n0.965771 0.534230 0.742726 O\n0.776159 0.209040 0.499674 O\n0.276501 0.703459 0.999588 O\n0.039815 0.039816 0.790601 O\n0.464147 0.034387 0.240001 O\n0.703458 0.276501 0.999588 O\n0.536543 0.536543 0.286329 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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],
"chemical_system": "Mn-Nd-O-Sm-Sr",
"density": 6.432492531686071,
"density_atomic": 0.08788100631170638,
"volume": 227.58046180151507,
"volume_molar": 6.852607875972634,
"formula_full": "Sr2 Nd1 Sm1 Mn4 O12",
"formula_reduced": "Sr2NdSmMn4O12",
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"spacegroup": 8
}
]
}