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{
"id": "jvasp-65569",
"created_at": "2022-09-04T14:35:58.912143Z",
"updated_at": "2022-09-04T14:35:58.912169Z",
"structure_string": "Ba1 Mn2 Cl1\n1.0\n4.190884 0.000000 0.000000\n0.000000 4.190884 0.000000\n0.000000 -0.000000 6.496263\nBa Mn Cl\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Cl\n",
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"volume": 114.09717172744665,
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{
"id": "jvasp-69235",
"created_at": "2022-09-04T14:36:16.468269Z",
"updated_at": "2022-09-04T14:36:16.468294Z",
"structure_string": "Ba1 Mn2 Cu1\n1.0\n-2.119104 2.119104 4.791053\n2.119104 -2.119104 4.791053\n2.119104 2.119104 -4.791053\nBa Mn Cu\n1 2 1\ndirect\n0.250000 0.749999 0.499999 Ba\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.749999 0.250000 0.499999 Cu\n",
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"volume": 86.05884419017954,
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"formula_full": "Ba1 Mn2 Cu1",
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"spacegroup": 139
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{
"id": "jvasp-65447",
"created_at": "2022-09-04T14:36:05.129951Z",
"updated_at": "2022-09-04T14:36:05.129966Z",
"structure_string": "Ba1 Mn2 Ga1\n1.0\n3.385991 0.000000 -0.000000\n0.000000 3.385991 -0.000000\n-0.000000 0.000000 7.452367\nBa Mn Ga\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.664151 Mn\n0.000000 0.000000 0.335849 Mn\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 4,
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"elements": [
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"Ga"
],
"chemical_system": "Ba-Ga-Mn",
"density": 6.159440399784063,
"density_atomic": 0.046815984260745284,
"volume": 85.44090363927174,
"volume_molar": 12.863428709432267,
"formula_full": "Ba1 Mn2 Ga1",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-65335",
"created_at": "2022-09-04T14:36:22.378437Z",
"updated_at": "2022-09-04T14:36:22.378470Z",
"structure_string": "Ba1 Mn2 Hg1\n1.0\n4.691819 -0.000000 -0.000000\n-0.000000 4.691819 -0.000000\n0.000000 0.000000 4.801305\nBa Mn Hg\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Hg"
],
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"density": 7.035333520332626,
"density_atomic": 0.03784584417560422,
"volume": 105.69192171906782,
"volume_molar": 15.91229074467819,
"formula_full": "Ba1 Mn2 Hg1",
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"formula_anonymous": "ABC2",
"energy_above_hull": 1.8237287631896548,
"spacegroup": 123
},
{
"id": "jvasp-65477",
"created_at": "2022-09-04T14:35:43.803249Z",
"updated_at": "2022-09-04T14:35:43.803277Z",
"structure_string": "Ba1 Mn2 In1\n1.0\n3.405450 0.000000 0.000000\n0.000000 3.870773 0.000000\n0.000000 0.000000 7.417358\nBa Mn In\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.671104 Mn\n0.000000 0.000000 0.328897 Mn\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"In"
],
"chemical_system": "Ba-In-Mn",
"density": 6.1483915506016,
"density_atomic": 0.04091085342913371,
"volume": 97.77356531876926,
"volume_molar": 14.720154323917068,
"formula_full": "Ba1 Mn2 In1",
"formula_reduced": "BaMn2In",
"formula_anonymous": "ABC2",
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"spacegroup": 47
},
{
"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",
"nsites": 6,
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"elements": [
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"Mn",
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],
"chemical_system": "Ba-Mn-O",
"density": 5.759191289281535,
"density_atomic": 0.07049290459361789,
"volume": 85.11494929297059,
"volume_molar": 8.542903423708857,
"formula_full": "Ba1 Mn2 O3",
"formula_reduced": "BaMn2O3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.544275158793103,
"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",
"nsites": 8,
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"elements": [
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],
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"density_atomic": 0.08730213899044006,
"volume": 91.63578455822294,
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"formula_full": "Ba1 Mn2 O5",
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"formula_anonymous": "AB2C5",
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"spacegroup": 65
},
{
"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,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Ba-Mn-O",
"density": 3.7818809012617156,
"density_atomic": 0.06677141584548986,
"volume": 329.482304986738,
"volume_molar": 9.019040084360846,
"formula_full": "Ba2 Mn4 O16",
"formula_reduced": "BaMn2O8",
"formula_anonymous": "AB2C8",
"energy_above_hull": 2.8642116775235107,
"spacegroup": 70
},
{
"id": "jvasp-121964",
"created_at": "2022-09-04T14:38:54.089980Z",
"updated_at": "2022-09-04T14:38:54.090006Z",
"structure_string": "Ba1 Mn2 P2 O9\n1.0\n5.088396 0.022610 0.472033\n2.675231 4.328443 0.472033\n-0.168567 -0.094472 8.515679\nBa Mn P O\n1 2 2 9\ndirect\n0.906743 0.093257 -0.000000 Ba\n0.256858 0.450763 0.616998 Mn\n0.549237 0.743141 0.383002 Mn\n0.226794 0.444327 0.254087 P\n0.555673 0.773206 0.745912 P\n0.581875 0.418125 0.500000 O\n0.039404 0.533009 0.417486 O\n0.466991 0.960595 0.582514 O\n0.359777 0.658427 0.215473 O\n0.341573 0.640223 0.784526 O\n0.999680 0.511523 0.128724 O\n0.488476 0.000322 0.871276 O\n0.897357 0.498434 0.741251 O\n0.501567 0.102643 0.258748 O\n",
"nsites": 14,
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"elements": [
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"P",
"O"
],
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"density": 4.013329593707822,
"density_atomic": 0.07467003730311512,
"volume": 187.49153617224644,
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"formula_full": "Ba1 Mn2 P2 O9",
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"formula_anonymous": "AB2C2D9",
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"spacegroup": 5
},
{
"id": "jvasp-69096",
"created_at": "2022-09-04T14:36:07.696637Z",
"updated_at": "2022-09-04T14:36:07.696663Z",
"structure_string": "Ba1 Mn2 Sn1\n1.0\n4.905414 0.000000 0.000000\n0.000000 4.905414 0.000000\n0.000000 0.000000 4.243797\nBa Mn Sn\n1 2 1\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Sn\n",
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"volume": 102.11885434780282,
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"formula_full": "Ba1 Mn2 Sn1",
"formula_reduced": "BaMn2Sn",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.304573038189655,
"spacegroup": 123
},
{
"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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],
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"density_atomic": 0.08648878903913165,
"volume": 231.2438435338833,
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"formula_full": "Ba2 Mn6 O12",
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"formula_anonymous": "AB3C6",
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"spacegroup": 12
},
{
"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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"spacegroup": 87
}
]
}