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{
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{
"id": "jvasp-12983",
"created_at": "2022-09-04T14:36:53.187919Z",
"updated_at": "2022-09-04T14:36:53.187939Z",
"structure_string": "Sr2 Bi4 O8\n1.0\n4.277317 -0.000000 -0.965832\n-0.098566 6.059454 -0.436514\n-0.007396 0.096943 9.921504\nSr Bi O\n2 4 8\ndirect\n0.234536 0.260594 0.469074 Sr\n0.765462 0.739405 0.530926 Sr\n0.426209 0.725282 0.852420 Bi\n0.573790 0.274717 0.147580 Bi\n0.100186 0.810597 0.200374 Bi\n0.899813 0.189402 0.799626 Bi\n0.090128 0.172351 0.180256 O\n0.909871 0.827648 0.819744 O\n0.206268 0.853126 0.412539 O\n0.793730 0.146873 0.587461 O\n0.326199 0.575535 0.652399 O\n0.673800 0.424464 0.347601 O\n0.588876 0.921087 0.177753 O\n0.411123 0.078912 0.822247 O\n",
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{
"id": "jvasp-54349",
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"updated_at": "2022-09-04T14:36:51.807174Z",
"structure_string": "Mn4 Ga10\n1.0\n2.690660 0.005665 0.001373\n-0.018903 8.794417 0.005938\n-0.004512 -0.006095 8.794627\nMn Ga\n4 10\ndirect\n0.499942 0.678065 0.821929 Mn\n0.499815 0.321940 0.178056 Mn\n0.500020 0.821936 0.321943 Mn\n0.500231 0.178052 0.678070 Mn\n0.999869 0.294708 0.435045 Ga\n0.000066 0.794749 0.064954 Ga\n0.999742 0.564945 0.294716 Ga\n0.000201 -0.000001 0.500004 Ga\n0.000117 0.205274 0.935058 Ga\n0.000063 0.935039 0.794715 Ga\n0.999931 0.064963 0.205299 Ga\n0.999825 0.500014 -0.000006 Ga\n0.000313 0.435040 0.705272 Ga\n0.999878 0.705279 0.564949 Ga\n",
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"volume": 208.10647069377598,
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"formula_full": "Mn4 Ga10",
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"formula_anonymous": "A2B5",
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"spacegroup": 127
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{
"id": "jvasp-43158",
"created_at": "2022-09-04T14:36:51.523402Z",
"updated_at": "2022-09-04T14:36:51.523418Z",
"structure_string": "Li2 Mn1 Fe3 O8\n1.0\n5.702524 0.011385 0.008050\n2.861121 4.932838 0.008050\n2.861121 1.651869 4.648040\nLi Mn Fe O\n2 1 3 8\ndirect\n0.125487 0.125487 0.125487 Li\n0.874512 0.874513 0.874513 Li\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.500000 0.500000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.263072 0.263072 0.263072 O\n0.262238 0.262238 0.713887 O\n0.262238 0.713887 0.262238 O\n0.713887 0.262237 0.262238 O\n0.286112 0.737762 0.737762 O\n0.737762 0.286113 0.737762 O\n0.737762 0.737762 0.286113 O\n0.736928 0.736929 0.736929 O\n",
"nsites": 14,
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"elements": [
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"density": 4.638103311967478,
"density_atomic": 0.1073248500745208,
"volume": 130.4450925417471,
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"formula_full": "Li2 Mn1 Fe3 O8",
"formula_reduced": "Li2MnFe3O8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-48571",
"created_at": "2022-09-04T14:37:03.802292Z",
"updated_at": "2022-09-04T14:37:03.802310Z",
"structure_string": "V4 O6 F4\n1.0\n4.714419 0.346381 -0.085430\n-0.295152 5.318037 0.115856\n-2.196674 -1.851403 5.936113\nV O F\n4 6 4\ndirect\n0.901334 0.298598 0.803628 V\n0.593818 0.232682 0.195581 V\n0.406183 0.767319 0.804419 V\n0.098667 0.701403 0.196372 V\n0.864403 0.369867 0.097293 O\n0.720150 0.866705 0.086583 O\n0.449811 0.519552 0.281179 O\n0.550191 0.480449 0.718821 O\n0.279851 0.133296 0.913417 O\n0.135598 0.630134 0.902707 O\n0.901189 0.241716 0.497728 F\n0.670594 0.967398 0.704498 F\n0.329408 0.032603 0.295502 F\n0.098813 0.758285 0.502272 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
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],
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"density": 4.178876719560674,
"density_atomic": 0.09376322976995742,
"volume": 149.31226275319418,
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"formula_full": "V4 O6 F4",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 2
},
{
"id": "jvasp-43159",
"created_at": "2022-09-04T14:36:51.957985Z",
"updated_at": "2022-09-04T14:36:51.958015Z",
"structure_string": "Li2 Fe3 Co1 O8\n1.0\n5.712997 0.041741 0.029516\n2.892647 4.926729 0.029516\n2.892647 1.670071 4.635126\nLi Fe Co O\n2 3 1 8\ndirect\n0.125620 0.125620 0.125620 Li\n0.874381 0.874379 0.874383 Li\n0.000000 0.500000 0.500001 Fe\n0.500000 -0.000000 0.500001 Fe\n0.500000 0.500000 0.000001 Fe\n0.500000 0.499999 0.500001 Co\n0.262363 0.262363 0.262364 O\n0.262558 0.262558 0.710902 O\n0.262558 0.710900 0.262559 O\n0.710901 0.262558 0.262559 O\n0.289100 0.737441 0.737443 O\n0.737442 0.289099 0.737443 O\n0.737442 0.737441 0.289101 O\n0.737638 0.737636 0.737639 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.10823657320136174,
"volume": 129.34629752139884,
"volume_molar": 5.563868646133592,
"formula_full": "Li2 Fe3 Co1 O8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-43165",
"created_at": "2022-09-04T14:36:58.892235Z",
"updated_at": "2022-09-04T14:36:58.892256Z",
"structure_string": "Li2 Mn1 V3 O8\n1.0\n5.923361 0.079085 0.055921\n3.030169 5.090239 0.055921\n3.030169 1.749469 4.780484\nLi Mn V O\n2 1 3 8\ndirect\n0.119764 0.119764 0.119764 Li\n0.502949 0.502948 0.502948 Li\n0.874303 0.874303 0.874301 Mn\n0.020203 0.490531 0.490530 V\n0.490531 0.020202 0.490530 V\n0.490531 0.490531 0.020202 V\n0.252848 0.252847 0.252847 O\n0.252708 0.252708 0.716865 O\n0.252708 0.716866 0.252707 O\n0.716866 0.252707 0.252707 O\n0.285470 0.751397 0.751396 O\n0.751398 0.285469 0.751396 O\n0.751397 0.751397 0.285469 O\n0.738332 0.738331 0.738330 O\n",
"nsites": 14,
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"elements": [
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"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 4.092696456748588,
"density_atomic": 0.09868875697359555,
"volume": 141.86013107598203,
"volume_molar": 6.102154839797243,
"formula_full": "Li2 Mn1 V3 O8",
"formula_reduced": "Li2MnV3O8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 160
},
{
"id": "jvasp-50991",
"created_at": "2022-09-04T14:37:03.820355Z",
"updated_at": "2022-09-04T14:37:03.820376Z",
"structure_string": "Yb2 H6 O6\n1.0\n0.000000 6.146416 0.068068\n3.532194 0.000000 0.000000\n0.000000 -3.013294 -5.359028\nYb H O\n2 6 6\ndirect\n0.333367 0.749999 0.666728 Yb\n0.666635 0.250000 0.333272 Yb\n0.886675 0.749999 0.725866 H\n0.273894 0.749999 0.160702 H\n0.839440 0.749999 0.113285 H\n0.113326 0.250000 0.274134 H\n0.726108 0.250000 0.839298 H\n0.160561 0.250000 0.886715 H\n0.702785 0.749999 0.623618 O\n0.376248 0.749999 0.079135 O\n0.920945 0.749999 0.297135 O\n0.297217 0.250000 0.376382 O\n0.623753 0.250000 0.920865 O\n0.079057 0.250000 0.702865 O\n",
"nsites": 14,
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],
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"density_atomic": 0.12108443022103238,
"volume": 115.62180186539126,
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"formula_full": "Yb2 H6 O6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 176
},
{
"id": "jvasp-103816",
"created_at": "2022-09-04T14:36:53.055839Z",
"updated_at": "2022-09-04T14:36:53.055849Z",
"structure_string": "H4 C4 S2 O4\n1.0\n3.949018 -0.021007 0.006739\n0.050083 4.510294 0.644102\n-0.006415 -0.048289 8.626316\nH C S O\n4 4 2 4\ndirect\n0.976299 0.209538 0.932661 H\n0.357235 0.177591 0.050146 H\n0.857090 0.822408 0.454238 H\n0.476063 0.794981 0.571729 H\n0.071421 0.676882 0.057845 C\n0.571284 0.326354 0.446540 C\n0.080926 0.178721 0.051162 C\n0.580782 0.824456 0.453227 C\n0.302156 0.717322 0.896696 S\n0.801917 0.283486 0.607681 S\n0.461680 0.589266 0.371120 O\n0.962329 0.901132 0.133589 O\n0.962064 0.415098 0.133352 O\n0.462528 0.103262 0.370723 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 1.945881263456957,
"density_atomic": 0.09104063583237672,
"volume": 153.77748487803498,
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"formula_full": "H4 C4 S2 O4",
"formula_reduced": "H2C2SO2",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 4
},
{
"id": "jvasp-10170",
"created_at": "2022-09-04T14:36:53.116151Z",
"updated_at": "2022-09-04T14:36:53.116182Z",
"structure_string": "Ca2 Sb4 O8\n1.0\n3.510427 0.000079 0.003303\n1.755056 6.607344 0.015605\n1.746214 1.744827 9.994109\nCa Sb O\n2 4 8\ndirect\n0.748724 0.733479 0.760937 Ca\n0.248951 0.233454 0.260948 Ca\n0.387876 0.303790 0.912180 Sb\n0.888187 0.803776 0.412128 Sb\n0.109478 0.163163 0.609762 Sb\n0.609788 0.663151 0.109709 Sb\n0.082562 0.597404 0.229760 O\n0.582327 0.097439 0.729793 O\n0.415344 0.869494 0.292093 O\n0.915109 0.369528 0.792127 O\n0.761562 0.357055 0.112124 O\n0.261343 0.857087 0.612163 O\n0.236112 0.609884 0.909759 O\n0.736332 0.109852 0.409718 O\n",
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],
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"formula_anonymous": "AB2C4",
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"spacegroup": 12
},
{
"id": "jvasp-48575",
"created_at": "2022-09-04T14:36:44.026796Z",
"updated_at": "2022-09-04T14:36:44.026806Z",
"structure_string": "Li4 Mn2 F8\n1.0\n0.000000 3.224800 -0.017836\n9.647953 0.000000 0.000000\n0.000000 -0.028027 -5.024792\nLi Mn F\n4 2 8\ndirect\n0.499998 0.818284 0.482830 Li\n0.500001 0.318284 0.017170 Li\n0.499998 0.681716 0.982830 Li\n0.500001 0.181716 0.517170 Li\n-0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000009 0.373478 0.170537 F\n0.000009 0.126522 0.670537 F\n0.500002 0.628316 0.346396 F\n0.500002 0.871683 0.846396 F\n0.499998 0.128316 0.153604 F\n0.499997 0.371683 0.653604 F\n-0.000010 0.873478 0.329463 F\n-0.000010 0.626522 0.829463 F\n",
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"formula_full": "Li4 Mn2 F8",
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"spacegroup": 55
},
{
"id": "jvasp-9162",
"created_at": "2022-09-04T14:36:51.290972Z",
"updated_at": "2022-09-04T14:36:51.290994Z",
"structure_string": "C6 N8\n1.0\n4.156467 0.000000 2.399737\n1.385489 3.918754 2.399737\n-0.000000 0.000000 4.799475\nC N\n6 8\ndirect\n0.125000 0.125000 0.125000 C\n0.875001 0.874999 0.875000 C\n0.500001 0.499999 0.500000 C\n0.500001 0.499999 0.000001 C\n0.000000 0.499999 0.500000 C\n0.500000 0.000000 0.500000 C\n0.255547 0.255546 0.255547 N\n0.744454 0.744452 0.266641 N\n0.266641 0.744452 0.744453 N\n0.744454 0.266640 0.744453 N\n0.733361 0.255546 0.255547 N\n0.255547 0.733359 0.255547 N\n0.255547 0.255546 0.733359 N\n0.744454 0.744452 0.744453 N\n",
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"elements": [
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],
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"volume": 78.17467278403329,
"volume_molar": 3.3627063098027823,
"formula_full": "C6 N8",
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"formula_anonymous": "A3B4",
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"spacegroup": 227
},
{
"id": "jvasp-11411",
"created_at": "2022-09-04T14:37:03.906104Z",
"updated_at": "2022-09-04T14:37:03.906133Z",
"structure_string": "Sr3 Sc2 Cu2 S2 O5\n1.0\n4.044359 0.000000 -0.626703\n-0.097113 4.043193 -0.626703\n-0.010843 -0.011106 13.293283\nSr Sc Cu S O\n3 2 2 2 5\ndirect\n0.500000 0.500000 0.000000 Sr\n0.644709 0.644707 0.289416 Sr\n0.355293 0.355291 0.710584 Sr\n0.923419 0.923417 0.846836 Sc\n0.076582 0.076582 0.153164 Sc\n0.250001 0.749999 0.500000 Cu\n0.750001 0.249999 0.500000 Cu\n0.802030 0.802028 0.604058 S\n0.197971 0.197970 0.395942 S\n0.000000 0.000000 0.000000 O\n0.413487 0.913484 0.826973 O\n0.913487 0.413485 0.826973 O\n0.086515 0.586514 0.173028 O\n0.586515 0.086514 0.173028 O\n",
"nsites": 14,
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],
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"density": 4.767968486418981,
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"volume": 217.3171117643316,
"volume_molar": 9.34795883286755,
"formula_full": "Sr3 Sc2 Cu2 S2 O5",
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}
]
}