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"results": [
{
"id": "jvasp-10903",
"created_at": "2022-09-04T14:37:12.045299Z",
"updated_at": "2022-09-04T14:37:12.045320Z",
"structure_string": "Ca1 Mn4 S8\n1.0\n6.915091 0.071254 0.050383\n3.519253 6.095524 0.000000\n3.519253 2.031841 5.746916\nCa Mn S\n1 4 8\ndirect\n0.500000 -0.000000 -0.000000 Ca\n-0.000000 0.499999 0.500000 Mn\n0.500000 0.499999 -0.000000 Mn\n0.500000 0.499999 0.500000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.251228 0.267195 0.267195 S\n0.251228 0.267195 0.714383 S\n0.251228 0.714382 0.267195 S\n0.723731 0.258755 0.258756 S\n0.276269 0.741243 0.741244 S\n0.748772 0.732804 0.285617 S\n0.748772 0.285617 0.732805 S\n0.748772 0.732804 0.732805 S\n",
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{
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"created_at": "2022-09-04T14:37:33.660485Z",
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"structure_string": "Ca1 Mn4 S8\n1.0\n6.014678 -0.004672 4.607798\n2.271912 5.569092 4.607798\n-0.006958 -0.004672 7.576814\nCa Mn S\n1 4 8\ndirect\n0.500000 0.500001 0.499999 Ca\n0.500001 0.999999 0.500001 Mn\n0.999999 0.500000 0.500001 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.768462 0.261899 0.768462 S\n0.231536 0.231538 0.738102 S\n0.231536 0.738103 0.231537 S\n0.738101 0.231538 0.231538 S\n0.265663 0.265665 0.265664 S\n0.734336 0.734337 0.734336 S\n0.261899 0.768463 0.768462 S\n0.768463 0.768463 0.261899 S\n",
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"formula_full": "Ca1 Mn4 S8",
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"spacegroup": 166
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{
"id": "jvasp-58471",
"created_at": "2022-09-04T14:38:33.681018Z",
"updated_at": "2022-09-04T14:38:33.681041Z",
"structure_string": "Ca1 Mn4 O8\n1.0\n5.105241 0.003520 3.925140\n1.935321 4.724197 3.925140\n0.005244 0.003520 6.439735\nCa Mn O\n1 4 8\ndirect\n0.499999 0.500001 0.500000 Ca\n0.500000 1.000000 0.500002 Mn\n0.999998 0.500000 0.500002 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.769692 0.273427 0.769693 O\n0.230306 0.230308 0.726574 O\n0.230306 0.726575 0.230307 O\n0.726572 0.230308 0.230308 O\n0.273701 0.273702 0.273701 O\n0.726298 0.726299 0.726300 O\n0.273427 0.769694 0.769693 O\n0.769693 0.769694 0.273427 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Ca-Mn-O",
"density": 4.151358378184951,
"density_atomic": 0.08380081741802702,
"volume": 155.12975172010044,
"volume_molar": 7.186255391709977,
"formula_full": "Ca1 Mn4 O8",
"formula_reduced": "CaMn4O8",
"formula_anonymous": "AB4C8",
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"spacegroup": 166
},
{
"id": "jvasp-58264",
"created_at": "2022-09-04T14:37:09.875511Z",
"updated_at": "2022-09-04T14:37:09.875531Z",
"structure_string": "Ca1 Mn4 Al8\n1.0\n4.607280 0.000000 1.879705\n2.303640 6.230946 0.939852\n-0.050137 0.000000 6.709117\nCa Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 -0.000000 0.500000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.500000 0.500000 -0.000001 Mn\n-0.000000 -0.000000 0.500000 Mn\n0.338131 0.661868 0.661868 Al\n-0.000001 0.338132 0.661868 Al\n-0.000000 0.661868 0.338132 Al\n0.661868 0.338132 0.338132 Al\n0.277261 0.222739 0.222739 Al\n0.500000 0.777262 0.222738 Al\n0.499999 0.222739 0.777261 Al\n0.722738 0.777262 0.777261 Al\n",
"nsites": 13,
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"elements": [
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"Mn",
"Al"
],
"chemical_system": "Al-Ca-Mn",
"density": 4.088652599843657,
"density_atomic": 0.0672910495597787,
"volume": 193.1906261686603,
"volume_molar": 8.949393417693937,
"formula_full": "Ca1 Mn4 Al8",
"formula_reduced": "Ca(MnAl2)4",
"formula_anonymous": "AB4C8",
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"spacegroup": 139
},
{
"id": "jvasp-106187",
"created_at": "2022-09-04T14:36:22.190186Z",
"updated_at": "2022-09-04T14:36:22.190209Z",
"structure_string": "Ca1 Mn3 O4\n1.0\n5.521926 0.017822 0.000000\n-1.829904 5.209937 0.000000\n0.000000 0.000000 3.230012\nCa Mn O\n1 3 4\ndirect\n0.500001 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.243202 0.756799 0.000000 O\n0.760001 0.760001 0.500000 O\n0.240000 0.240000 0.500000 O\n0.756799 0.243201 0.000000 O\n",
"nsites": 8,
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"elements": [
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"density": 4.799589463600969,
"density_atomic": 0.0859945162280188,
"volume": 93.02918780062203,
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"formula_full": "Ca1 Mn3 O4",
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"formula_anonymous": "AB3C4",
"energy_above_hull": 2.967728268017241,
"spacegroup": 65
},
{
"id": "jvasp-100849",
"created_at": "2022-09-04T14:36:41.387482Z",
"updated_at": "2022-09-04T14:36:41.387502Z",
"structure_string": "Ca1 Mn3 O4\n1.0\n3.255010 0.000000 0.000000\n0.000000 3.255010 0.000000\n-0.000000 -0.000000 8.822439\nCa Mn O\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.742192 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.257808 Mn\n0.000000 0.000000 0.263338 O\n0.500000 0.500000 -0.000000 O\n0.000000 0.000000 0.736662 O\n0.500000 0.500000 0.500000 O\n",
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"elements": [
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"Mn",
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],
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"density_atomic": 0.08558480558585475,
"volume": 93.47453610763614,
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"formula_full": "Ca1 Mn3 O4",
"formula_reduced": "CaMn3O4",
"formula_anonymous": "AB3C4",
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"spacegroup": 123
},
{
"id": "jvasp-11055",
"created_at": "2022-09-04T14:37:30.714001Z",
"updated_at": "2022-09-04T14:37:30.714020Z",
"structure_string": "Ca1 Mn2 Si4 O12\n1.0\n5.299833 -0.050897 0.987635\n1.181505 6.327213 0.589526\n0.026418 0.029683 6.463400\nCa Mn Si O\n1 2 4 12\ndirect\n0.250001 0.699137 0.300861 Ca\n0.750001 0.911265 0.088733 Mn\n0.249999 0.099621 0.900379 Mn\n0.251528 0.205591 0.386073 Si\n0.248472 0.613927 0.794407 Si\n0.759678 0.381145 0.205857 Si\n0.740324 0.794141 0.618856 Si\n0.655199 0.952843 0.811383 O\n0.844802 0.188617 0.047155 O\n0.684635 0.624011 0.109981 O\n0.815364 0.890018 0.375989 O\n0.291940 0.381414 0.909368 O\n0.505041 0.660374 0.621395 O\n-0.005040 0.378605 0.339625 O\n0.333337 0.037907 0.198517 O\n0.018516 0.640168 0.650589 O\n0.481485 0.349412 0.359831 O\n0.208061 0.090632 0.618585 O\n0.166667 0.801482 0.962094 O\n",
"nsites": 19,
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"elements": [
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"Mn",
"Si",
"O"
],
"chemical_system": "Ca-Mn-O-Si",
"density": 3.4778884991384587,
"density_atomic": 0.08759675981423676,
"volume": 216.90300006863959,
"volume_molar": 6.8748441983138795,
"formula_full": "Ca1 Mn2 Si4 O12",
"formula_reduced": "CaMn2(SiO3)4",
"formula_anonymous": "AB2C4D12",
"energy_above_hull": 3.1450190159346643,
"spacegroup": 5
},
{
"id": "jvasp-15326",
"created_at": "2022-09-04T14:36:43.591305Z",
"updated_at": "2022-09-04T14:36:43.591331Z",
"structure_string": "Ca1 Mn2 Sb2\n1.0\n2.153957 -3.730763 0.000000\n2.153957 3.730763 -0.000000\n0.000000 0.000000 7.652281\nCa Mn Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333334 0.666668 0.391463 Mn\n0.666668 0.333334 0.608537 Mn\n0.333334 0.666668 0.741344 Sb\n0.666668 0.333334 0.258656 Sb\n",
"nsites": 5,
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"volume": 122.98597690146957,
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"formula_full": "Ca1 Mn2 Sb2",
"formula_reduced": "Ca(MnSb)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.370475420551724,
"spacegroup": 164
},
{
"id": "jvasp-15704",
"created_at": "2022-09-04T14:36:17.612058Z",
"updated_at": "2022-09-04T14:36:17.612075Z",
"structure_string": "Ca1 Mn2 P2\n1.0\n1.895398 -3.282927 -0.000000\n1.895398 3.282927 0.000000\n-0.000000 -0.000000 6.758522\nCa Mn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666668 0.616664 Mn\n0.666668 0.333333 0.383336 Mn\n0.666668 0.333333 0.719283 P\n0.333333 0.666668 0.280716 P\n",
"nsites": 5,
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"density": 4.183502095197597,
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"formula_full": "Ca1 Mn2 P2",
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},
{
"id": "jvasp-14404",
"created_at": "2022-09-04T14:38:10.049632Z",
"updated_at": "2022-09-04T14:38:10.049662Z",
"structure_string": "Ca1 Mn2 P2\n1.0\n1.895398 -3.282927 -0.000000\n1.895398 3.282927 0.000000\n-0.000000 -0.000000 6.758522\nCa Mn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666668 0.616664 Mn\n0.666668 0.333333 0.383336 Mn\n0.666668 0.333333 0.719283 P\n0.333333 0.666668 0.280716 P\n",
"nsites": 5,
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"formula_full": "Ca1 Mn2 P2",
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},
{
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"created_at": "2022-09-04T14:36:42.760718Z",
"updated_at": "2022-09-04T14:36:42.760739Z",
"structure_string": "Ca1 Mn2 N2\n1.0\n3.257049 0.000000 0.000000\n0.000000 3.257019 0.000000\n0.000000 0.000000 6.748624\nCa Mn N\n1 2 2\ndirect\n0.000000 0.000000 0.250000 Ca\n0.500000 0.500000 0.896906 Mn\n0.500000 0.500000 0.603095 Mn\n0.500000 0.000000 0.494089 N\n0.000000 0.500000 0.005909 N\n",
"nsites": 5,
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],
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"spacegroup": 115
},
{
"id": "jvasp-17516",
"created_at": "2022-09-04T14:38:13.453683Z",
"updated_at": "2022-09-04T14:38:13.453708Z",
"structure_string": "Ca1 Mn2 Ge2\n1.0\n3.749777 -0.000000 -1.340478\n-0.479197 3.719032 -1.340478\n0.091313 0.103833 6.170377\nCa Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.249999 0.500000 Mn\n0.249999 0.749999 0.500000 Mn\n0.375866 0.375866 0.751734 Ge\n0.624133 0.624133 0.248266 Ge\n",
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],
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}
]
}