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{
"id": "jvasp-101260",
"created_at": "2022-09-04T14:36:46.985386Z",
"updated_at": "2022-09-04T14:36:46.985406Z",
"structure_string": "Mn2 O4\n1.0\n2.684107 -0.095670 8.592417\n1.231093 2.387048 8.592417\n-0.163468 -0.095670 9.000408\nMn O\n2 4\ndirect\n0.499999 0.500000 0.500001 Mn\n0.000000 0.000000 0.000000 Mn\n0.630700 0.630702 0.630702 O\n0.202622 0.202622 0.202623 O\n0.797377 0.797378 0.797379 O\n0.369298 0.369299 0.369299 O\n",
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{
"id": "jvasp-107386",
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"structure_string": "Mn1 O2\n1.0\n2.420632 -0.228592 4.094311\n0.944546 2.240435 4.094311\n-0.382362 -0.228592 4.740954\nMn O\n1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.262029 0.262029 0.262028 O\n0.737972 0.737970 0.737969 O\n",
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"volume": 31.981905636997556,
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"formula_full": "Mn1 O2",
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},
{
"id": "jvasp-8264",
"created_at": "2022-09-04T14:36:51.811226Z",
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"structure_string": "Mn1 O2\n1.0\n5.096671 -0.462368 -0.273852\n4.540790 2.360311 -0.273852\n4.540790 0.894236 2.201455\nMn O\n1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.600999 0.600999 0.600999 O\n0.399001 0.399001 0.399001 O\n",
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"elements": [
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"density": 4.154178766475137,
"density_atomic": 0.08632835462074268,
"volume": 34.75103878881494,
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"formula_full": "Mn1 O2",
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"spacegroup": 166
},
{
"id": "jvasp-109810",
"created_at": "2022-09-04T14:38:06.076417Z",
"updated_at": "2022-09-04T14:38:06.076446Z",
"structure_string": "Mn4 O6\n1.0\n4.934602 -0.228184 0.107444\n2.578561 3.458795 2.403288\n-0.122864 -0.104217 5.356064\nMn O\n4 6\ndirect\n0.653555 0.692983 0.960465 Mn\n0.846443 0.307045 0.539535 Mn\n0.153553 0.692961 0.460458 Mn\n0.346448 0.307016 0.039537 Mn\n0.560475 0.500026 0.749983 O\n0.749977 0.810553 0.249980 O\n0.060434 0.189538 0.250003 O\n0.939569 0.810460 0.749995 O\n0.250023 0.189451 0.750018 O\n0.439521 0.499976 0.250016 O\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Mn-O",
"density": 5.467991996929177,
"density_atomic": 0.10428872709875864,
"volume": 95.88764076610377,
"volume_molar": 5.774488698377912,
"formula_full": "Mn4 O6",
"formula_reduced": "Mn2O3",
"formula_anonymous": "A2B3",
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"spacegroup": 167
},
{
"id": "jvasp-30113",
"created_at": "2022-09-04T14:37:59.415693Z",
"updated_at": "2022-09-04T14:37:59.415731Z",
"structure_string": "Mn2 O4\n1.0\n2.791285 -0.000124 0.000017\n-1.395532 2.417389 -0.000031\n0.000069 -0.000070 8.891078\nMn O\n2 4\ndirect\n0.999966 0.999991 0.000015 Mn\n0.999976 0.000016 0.499986 Mn\n0.666641 0.333337 0.388878 O\n0.666632 0.333316 0.888894 O\n0.333294 0.666664 0.111130 O\n0.333304 0.666685 0.611099 O\n",
"nsites": 6,
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"elements": [
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"volume": 59.992091875462975,
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"formula_full": "Mn2 O4",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.207538080459771,
"spacegroup": 164
},
{
"id": "jvasp-37182",
"created_at": "2022-09-04T14:38:02.606723Z",
"updated_at": "2022-09-04T14:38:02.606754Z",
"structure_string": "Mn2 O2\n1.0\n2.602135 0.000000 0.000000\n-1.301068 2.253480 0.000000\n0.000000 -0.000000 6.202497\nMn O\n2 2\ndirect\n0.666743 0.333485 0.536733 Mn\n0.333258 0.666515 0.036732 Mn\n0.666600 0.333198 0.849698 O\n0.333401 0.666802 0.349698 O\n",
"nsites": 4,
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"elements": [
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"density": 6.477457023055347,
"density_atomic": 0.10997903285964204,
"volume": 36.370568971131966,
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"formula_full": "Mn2 O2",
"formula_reduced": "MnO",
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"spacegroup": 186
},
{
"id": "jvasp-29364",
"created_at": "2022-09-04T14:37:59.019245Z",
"updated_at": "2022-09-04T14:37:59.019282Z",
"structure_string": "Mn2 O4\n1.0\n3.779019 0.000000 0.000000\n0.000000 5.860191 0.000000\n-0.000000 0.000000 2.847335\nMn O\n2 4\ndirect\n0.250000 0.664821 0.250000 Mn\n0.750000 0.335179 0.749999 Mn\n0.250000 0.415950 0.749999 O\n0.250000 0.852567 0.749999 O\n0.750000 0.147433 0.250000 O\n0.750000 0.584050 0.250000 O\n",
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"elements": [
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"volume": 63.056434942594194,
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"formula_full": "Mn2 O4",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
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"spacegroup": 59
},
{
"id": "jvasp-106872",
"created_at": "2022-09-04T14:38:01.342082Z",
"updated_at": "2022-09-04T14:38:01.342092Z",
"structure_string": "Mn4 O6\n1.0\n4.931075 -0.180877 -0.220360\n2.699089 3.553886 2.117273\n0.244049 0.060572 5.353566\nMn O\n4 6\ndirect\n0.653474 0.692988 0.960474 Mn\n0.346529 0.307008 0.039530 Mn\n0.153490 0.692959 0.460488 Mn\n0.846509 0.307045 0.539508 Mn\n0.560506 0.500052 0.749951 O\n0.749998 0.810529 0.249948 O\n0.060465 0.189512 0.250012 O\n0.939538 0.810486 0.749988 O\n0.250005 0.189473 0.750052 O\n0.439493 0.499948 0.250049 O\n",
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"elements": [
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"density": 5.46949359291821,
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"volume": 95.86131575185408,
"volume_molar": 5.772903368964705,
"formula_full": "Mn4 O6",
"formula_reduced": "Mn2O3",
"formula_anonymous": "A2B3",
"energy_above_hull": 2.993886996551724,
"spacegroup": 167
},
{
"id": "jvasp-58207",
"created_at": "2022-09-04T14:37:32.366705Z",
"updated_at": "2022-09-04T14:37:32.366725Z",
"structure_string": "Mn8 O12\n1.0\n2.971585 -0.000000 0.000000\n-1.485792 4.978481 -0.000000\n-0.000000 -0.000000 14.767433\nMn O\n8 12\ndirect\n0.864308 0.728621 0.049375 Mn\n0.135689 0.271378 0.950624 Mn\n0.864308 0.728621 0.450624 Mn\n0.135689 0.271378 0.549375 Mn\n0.404838 0.809673 0.640772 Mn\n0.595161 0.190326 0.359229 Mn\n0.595161 0.190326 0.140771 Mn\n0.404838 0.809673 0.859228 Mn\n0.782689 0.565382 0.577728 O\n0.217309 0.434618 0.422272 O\n0.217309 0.434618 0.077728 O\n0.782689 0.565382 0.922272 O\n0.025901 0.051803 0.653558 O\n0.499998 0.000000 0.000000 O\n0.974098 0.948197 0.153558 O\n0.025901 0.051803 0.846442 O\n0.325677 0.651353 0.750000 O\n0.499998 0.000000 0.500000 O\n0.974098 0.948197 0.346442 O\n0.674320 0.348645 0.250000 O\n",
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"elements": [
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"density": 4.799881091463774,
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"formula_full": "Mn8 O12",
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},
{
"id": "jvasp-101250",
"created_at": "2022-09-04T14:36:40.572863Z",
"updated_at": "2022-09-04T14:36:40.572875Z",
"structure_string": "Mn1 O2\n1.0\n2.403607 -0.241738 4.500894\n0.937383 2.226448 4.500895\n-0.406932 -0.241738 5.086234\nMn O\n1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.600564 0.600563 0.600562 O\n0.399437 0.399436 0.399436 O\n",
"nsites": 3,
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"elements": [
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"formula_full": "Mn1 O2",
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"spacegroup": 166
},
{
"id": "jvasp-78681",
"created_at": "2022-09-04T14:36:32.272143Z",
"updated_at": "2022-09-04T14:36:32.272163Z",
"structure_string": "Mn1 O1\n1.0\n2.698281 -0.000000 1.557853\n0.899428 2.543963 1.557853\n-0.000000 -0.000000 3.115704\nMn O\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500001 0.499999 0.499998 O\n",
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"elements": [
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"formula_full": "Mn1 O1",
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"spacegroup": 225
},
{
"id": "jvasp-30349",
"created_at": "2022-09-04T14:36:36.865070Z",
"updated_at": "2022-09-04T14:36:36.865095Z",
"structure_string": "Mn2 O4\n1.0\n-0.407970 2.852426 -0.000025\n-8.632215 -2.685758 0.094628\n-0.407434 1.397171 2.486935\nMn O\n2 4\ndirect\n0.000039 0.500012 0.499988 Mn\n0.999958 0.999987 0.000016 Mn\n0.262061 0.892829 0.368964 O\n0.404572 0.607139 0.797722 O\n0.595504 0.392884 0.202256 O\n0.737859 0.107145 0.631066 O\n",
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"formula_full": "Mn2 O4",
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}