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{
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"results": [
{
"id": "jvasp-64356",
"created_at": "2022-09-04T14:36:13.691519Z",
"updated_at": "2022-09-04T14:36:13.691553Z",
"structure_string": "Ba4 Mn1 Ni1\n1.0\n-0.000000 4.836123 4.836123\n4.836123 -0.000000 4.836123\n4.836123 4.836123 -0.000000\nBa Mn Ni\n4 1 1\ndirect\n0.124545 0.625151 0.625151 Ba\n0.625151 0.625151 0.625151 Ba\n0.625151 0.124545 0.625151 Ba\n0.625151 0.625151 0.124545 Ba\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Ni\n",
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{
"id": "jvasp-11803",
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"updated_at": "2022-09-04T14:37:00.635596Z",
"structure_string": "Ba3 Mn2 O8\n1.0\n5.362059 0.004197 5.853876\n2.278615 4.853824 5.853876\n0.006602 0.004197 7.938482\nBa Mn O\n3 2 8\ndirect\n0.793087 0.793088 0.793089 Ba\n0.206912 0.206912 0.206913 Ba\n0.000000 0.000000 0.000000 Ba\n0.592602 0.592603 0.592604 Mn\n0.407397 0.407397 0.407398 Mn\n0.670784 0.670785 0.670786 O\n0.329214 0.329215 0.329215 O\n0.273258 0.757909 0.273259 O\n0.757909 0.273259 0.273259 O\n0.273258 0.273259 0.757909 O\n0.726741 0.726742 0.242092 O\n0.242090 0.726742 0.726743 O\n0.726741 0.242092 0.726742 O\n",
"nsites": 13,
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"formula_full": "Ba3 Mn2 O8",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 166
},
{
"id": "jvasp-11794",
"created_at": "2022-09-04T14:37:00.311303Z",
"updated_at": "2022-09-04T14:37:00.311326Z",
"structure_string": "Ba2 Mn2 O6\n1.0\n2.865924 -4.963926 0.000000\n2.865924 4.963926 0.000000\n-0.000000 0.000000 4.891749\nBa Mn O\n2 2 6\ndirect\n0.333332 0.666666 0.750000 Ba\n0.666666 0.333332 0.250000 Ba\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.148979 0.297959 0.250000 O\n0.297959 0.148979 0.750000 O\n0.851020 0.148979 0.750000 O\n0.148979 0.851020 0.250000 O\n0.851019 0.702039 0.750000 O\n0.702039 0.851019 0.250000 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.733004767776983,
"density_atomic": 0.0718481965504861,
"volume": 139.18233832039508,
"volume_molar": 8.381756326713612,
"formula_full": "Ba2 Mn2 O6",
"formula_reduced": "BaMnO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.8979827422758624,
"spacegroup": 194
},
{
"id": "jvasp-97704",
"created_at": "2022-09-04T14:35:49.196797Z",
"updated_at": "2022-09-04T14:35:49.196822Z",
"structure_string": "Ba12 Mn10 O32\n1.0\n5.738801 0.000000 0.000000\n-2.869401 6.638510 -0.000000\n0.000000 -0.000000 20.099536\nBa Mn O\n12 10 32\ndirect\n0.121408 0.242815 0.839358 Ba\n0.645685 0.291370 0.981266 Ba\n0.354315 0.708630 0.018734 Ba\n0.854315 0.708630 0.481266 Ba\n0.145685 0.291370 0.518734 Ba\n0.914174 0.828347 0.678509 Ba\n0.878592 0.757185 0.160642 Ba\n0.585826 0.171653 0.178509 Ba\n0.414174 0.828347 0.821491 Ba\n0.621408 0.242815 0.660642 Ba\n0.378592 0.757185 0.339358 Ba\n0.085826 0.171653 0.321491 Ba\n0.877200 0.754401 0.906291 Mn\n0.122800 0.245599 0.093709 Mn\n0.622800 0.245599 0.406291 Mn\n0.377200 0.754401 0.593709 Mn\n0.000000 0.000000 0.000000 Mn\n0.749881 0.499762 0.811126 Mn\n0.750119 0.500238 0.311126 Mn\n0.249881 0.499762 0.688874 Mn\n0.500000 0.000000 0.500000 Mn\n0.250119 0.500238 0.188874 Mn\n0.884975 0.769950 0.314149 O\n0.588092 0.176185 0.316016 O\n0.411908 0.823815 0.683984 O\n0.615025 0.230050 0.814149 O\n0.384975 0.769950 0.185851 O\n0.943005 0.450996 0.385331 O\n0.987689 0.475379 0.250000 O\n0.492009 0.549004 0.614669 O\n0.556995 0.549004 0.885331 O\n0.007991 0.450996 0.114669 O\n0.056995 0.549004 0.614669 O\n0.507991 0.450996 0.385331 O\n0.443005 0.450996 0.114669 O\n0.992009 0.549004 0.885331 O\n0.794324 0.037586 0.069274 O\n0.756738 0.962414 0.930726 O\n0.705676 0.962414 0.569274 O\n0.743262 0.037586 0.430726 O\n0.205676 0.962414 0.930726 O\n0.243262 0.037586 0.069274 O\n0.294324 0.037586 0.430726 O\n0.256738 0.962414 0.569274 O\n0.855096 0.710193 0.002516 O\n0.144904 0.289807 -0.002516 O\n0.644904 0.289807 0.502516 O\n0.355096 0.710193 0.497484 O\n0.911908 0.823815 0.816017 O\n0.088092 0.176185 0.183984 O\n0.012311 0.524621 0.750000 O\n0.487689 0.475379 0.250000 O\n0.512311 0.524621 0.750000 O\n0.115025 0.230050 0.685851 O\n",
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"density": 5.875245508477547,
"density_atomic": 0.07052059191800421,
"volume": 765.7337882640995,
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"formula_full": "Ba12 Mn10 O32",
"formula_reduced": "Ba6Mn5O16",
"formula_anonymous": "A5B6C16",
"energy_above_hull": 2.6727502972924646,
"spacegroup": 64
},
{
"id": "jvasp-59257",
"created_at": "2022-09-04T14:38:34.134938Z",
"updated_at": "2022-09-04T14:38:34.134952Z",
"structure_string": "Ba4 Mn4 O12\n1.0\n2.843370 -4.924861 0.000000\n2.843370 4.924861 -0.000000\n-0.000000 -0.000000 9.289302\nBa Mn O\n4 4 12\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.887329 Mn\n0.666667 0.333333 0.612670 Mn\n0.333333 0.666667 0.387329 Mn\n0.333333 0.666667 0.112671 Mn\n0.500000 0.500000 0.500000 O\n0.625377 0.812689 0.250000 O\n0.812689 0.625377 0.750000 O\n0.374623 0.187311 0.750000 O\n0.000000 0.500000 0.500000 O\n0.187311 0.374623 0.250000 O\n0.812689 0.187311 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.187311 0.812689 0.250000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.134172644469468,
"density_atomic": 0.07687578498305586,
"volume": 260.15994509074847,
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"formula_full": "Ba4 Mn4 O12",
"formula_reduced": "BaMnO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.8972207422758625,
"spacegroup": 194
},
{
"id": "jvasp-88039",
"created_at": "2022-09-04T14:36:09.588193Z",
"updated_at": "2022-09-04T14:36:09.588213Z",
"structure_string": "Ba8 Mn4 O12\n1.0\n5.853826 0.000000 0.366467\n2.926913 5.814014 0.183233\n-0.037024 0.000000 12.799326\nBa Mn O\n8 4 12\ndirect\n0.212634 0.590330 0.250971 Ba\n0.674277 0.590342 0.053412 Ba\n0.264621 0.409657 0.553412 Ba\n0.583060 0.790200 0.476953 Ba\n0.103983 0.790213 0.827431 Ba\n0.894196 0.209786 0.327431 Ba\n0.373261 0.209799 0.976953 Ba\n0.802965 0.409669 0.750971 Ba\n0.513192 0.006561 0.738160 Mn\n0.957513 0.006549 0.566223 Mn\n0.519751 0.993438 0.238160 Mn\n0.964061 0.993450 0.066223 Mn\n0.722305 0.655996 0.269226 O\n0.098941 0.656008 0.035158 O\n0.754949 0.343992 0.535158 O\n0.369430 0.197477 0.365952 O\n0.636183 0.204878 0.152191 O\n0.107830 0.802506 0.438431 O\n0.910337 0.197494 0.938432 O\n0.242153 0.992944 0.152193 O\n0.235098 0.007056 0.652193 O\n0.378302 0.344004 0.769226 O\n0.566907 0.802522 0.865952 O\n0.841062 0.795121 0.652191 O\n",
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"formula_full": "Ba8 Mn4 O12",
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"spacegroup": 15
},
{
"id": "jvasp-11684",
"created_at": "2022-09-04T14:38:09.784670Z",
"updated_at": "2022-09-04T14:38:09.784696Z",
"structure_string": "Ba3 Mn3 O9\n1.0\n5.306586 -0.002821 5.668511\n2.237378 4.811860 5.668511\n-0.004426 -0.002821 7.764783\nBa Mn O\n3 3 9\ndirect\n0.781744 0.781744 0.781743 Ba\n0.218256 0.218256 0.218256 Ba\n0.000000 0.000000 0.000000 Ba\n0.619044 0.619044 0.619043 Mn\n0.380956 0.380956 0.380956 Mn\n0.500000 0.500000 0.499999 Mn\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500001 0.500000 -0.000001 O\n0.294040 0.294041 0.736606 O\n0.294041 0.736606 0.294040 O\n0.736606 0.294041 0.294040 O\n0.705959 0.263394 0.705959 O\n0.705960 0.705960 0.263393 O\n0.263394 0.705960 0.705959 O\n",
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"density_atomic": 0.07557089509525737,
"volume": 198.48911384591185,
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"formula_full": "Ba3 Mn3 O9",
"formula_reduced": "BaMnO3",
"formula_anonymous": "ABC3",
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"spacegroup": 166
},
{
"id": "jvasp-59198",
"created_at": "2022-09-04T14:38:13.773744Z",
"updated_at": "2022-09-04T14:38:13.773760Z",
"structure_string": "Ba2 Mn4 O16\n1.0\n6.850737 -0.032384 -1.661147\n-3.635366 5.806700 -1.661147\n0.014064 0.025256 8.292629\nBa Mn O\n2 4 16\ndirect\n0.875000 0.125001 0.250000 Ba\n0.124999 0.875001 0.750000 Ba\n0.572030 0.427970 0.250000 Mn\n0.177970 0.822030 0.250000 Mn\n0.427970 0.572031 0.750000 Mn\n0.822030 0.177971 0.750000 Mn\n0.936385 0.131849 0.919825 O\n0.212022 0.516560 0.580174 O\n0.649985 0.640368 0.698770 O\n0.941598 0.451217 0.801230 O\n0.359632 0.350015 0.801230 O\n0.131848 0.936385 0.419825 O\n0.058402 0.548785 0.198770 O\n0.640368 0.649986 0.198770 O\n0.451215 0.941598 0.301229 O\n0.483440 0.787978 0.919825 O\n0.868152 0.063616 0.580174 O\n0.787977 0.483442 0.419825 O\n0.063615 0.868152 0.080174 O\n0.516559 0.212023 0.080174 O\n0.350014 0.359633 0.301230 O\n0.548785 0.058403 0.698770 O\n",
"nsites": 22,
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"density": 3.7818809012617156,
"density_atomic": 0.06677141584548986,
"volume": 329.482304986738,
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"formula_full": "Ba2 Mn4 O16",
"formula_reduced": "BaMn2O8",
"formula_anonymous": "AB2C8",
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"spacegroup": 70
},
{
"id": "jvasp-109812",
"created_at": "2022-09-04T14:38:20.128466Z",
"updated_at": "2022-09-04T14:38:20.128480Z",
"structure_string": "Ba1 Mn2 O3\n1.0\n4.017886 -0.013667 -4.679906\n-0.367533 3.442496 -5.104827\n-0.029096 0.013667 6.167989\nBa Mn O\n1 2 3\ndirect\n0.500000 0.000000 0.500000 Ba\n0.812443 0.312443 0.500000 Mn\n0.187558 0.687559 0.500001 Mn\n0.000000 0.500001 0.500001 O\n0.295174 0.295174 0.000000 O\n0.704828 0.704827 0.000000 O\n",
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"formula_full": "Ba1 Mn2 O3",
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"formula_anonymous": "AB2C3",
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"spacegroup": 71
},
{
"id": "jvasp-90614",
"created_at": "2022-09-04T14:36:07.734347Z",
"updated_at": "2022-09-04T14:36:07.734366Z",
"structure_string": "Ba1 Mn2 O5\n1.0\n0.000000 4.053659 0.000000\n0.000000 0.000000 3.757173\n6.016677 -2.026829 0.000000\nBa Mn O\n1 2 5\ndirect\n0.992526 0.000000 0.000000 Ba\n0.656920 0.500000 0.328805 Mn\n0.328114 0.500000 0.671195 Mn\n0.492509 0.500000 0.000000 O\n0.814149 0.500000 0.643345 O\n0.170804 0.500000 0.356655 O\n0.646883 0.000000 0.308788 O\n0.338095 0.000000 0.691213 O\n",
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"volume": 91.63578455822294,
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"formula_full": "Ba1 Mn2 O5",
"formula_reduced": "BaMn2O5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 2.6956197440948277,
"spacegroup": 65
},
{
"id": "jvasp-99072",
"created_at": "2022-09-04T14:36:02.790428Z",
"updated_at": "2022-09-04T14:36:02.790449Z",
"structure_string": "Ba1 Mn4 O8\n1.0\n3.015071 0.000050 0.679637\n1.503784 6.843251 0.356964\n0.002117 -0.015593 7.016532\nBa Mn O\n1 4 8\ndirect\n0.500000 -0.000000 0.000000 Ba\n0.651087 0.184540 0.513337 Mn\n0.348913 0.815458 0.486662 Mn\n0.164326 0.486746 0.184523 Mn\n0.835679 0.513252 0.815473 Mn\n0.457395 0.375408 0.709887 O\n0.542603 0.624592 0.290111 O\n0.832986 0.709650 0.624356 O\n0.167014 0.290351 0.375644 O\n0.849936 0.955361 0.344755 O\n0.194755 0.655249 0.955191 O\n0.150061 0.044640 0.655242 O\n0.805243 0.344753 0.044809 O\n",
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"volume": 144.761788643323,
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"formula_full": "Ba1 Mn4 O8",
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"formula_anonymous": "AB4C8",
"energy_above_hull": 3.2444763796551723,
"spacegroup": 87
},
{
"id": "jvasp-113179",
"created_at": "2022-09-04T14:38:45.004921Z",
"updated_at": "2022-09-04T14:38:45.004947Z",
"structure_string": "Ba2 Mn6 O12\n1.0\n3.887730 0.000006 -0.741747\n-0.146846 5.622019 -0.769495\n0.003657 0.009122 10.577913\nBa Mn O\n2 6 12\ndirect\n0.069857 0.285061 0.139697 Ba\n0.930142 0.714942 0.860301 Ba\n0.563378 0.781879 0.126747 Mn\n0.436621 0.218123 0.873252 Mn\n0.706648 0.853595 0.413261 Mn\n0.293352 0.146404 0.586738 Mn\n0.293337 0.647633 0.586719 Mn\n0.706662 0.352366 0.413281 Mn\n0.775478 0.639556 0.550978 O\n0.224521 0.360442 0.449020 O\n0.934168 0.217446 0.868370 O\n0.065831 0.782556 0.131629 O\n0.355488 0.933391 0.711038 O\n0.499999 0.500002 -0.000000 O\n0.354848 0.423902 0.709751 O\n0.645152 0.576099 0.290250 O\n0.773690 0.135557 0.547389 O\n0.500000 0.000002 -0.000000 O\n0.644513 0.066608 0.288962 O\n0.226309 0.864442 0.452609 O\n",
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"volume": 231.2438435338833,
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"formula_full": "Ba2 Mn6 O12",
"formula_reduced": "BaMn3O6",
"formula_anonymous": "AB3C6",
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"spacegroup": 12
}
]
}