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{
"id": "jvasp-91864",
"created_at": "2022-09-04T14:36:19.005800Z",
"updated_at": "2022-09-04T14:36:19.005817Z",
"structure_string": "Ca2 Mn2 O4\n1.0\n-3.259403 -0.000875 0.000000\n0.000001 -0.000219 -4.705159\n0.002186 -6.460667 0.000479\nCa Mn O\n2 2 4\ndirect\n0.562425 0.500880 0.886282 Ca\n0.062442 0.000883 0.613726 Ca\n0.562444 0.504001 0.373522 Mn\n0.062402 0.004013 0.126463 Mn\n0.062451 0.494982 0.144568 O\n0.562484 0.000114 0.884615 O\n0.062391 0.500123 0.615407 O\n0.562410 0.995008 0.355436 O\n",
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"formula_full": "Ca2 Mn2 O4",
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{
"id": "jvasp-110275",
"created_at": "2022-09-04T14:37:57.119935Z",
"updated_at": "2022-09-04T14:37:57.119945Z",
"structure_string": "Ca2 Mn2 O4\n1.0\n3.284809 0.000000 -0.000000\n-0.000001 5.341069 -1.856733\n0.000000 0.018953 5.654566\nCa Mn O\n2 2 4\ndirect\n0.000000 0.250000 0.750000 Ca\n0.000000 0.750000 0.250000 Ca\n0.500000 0.749998 0.750000 Mn\n0.500000 0.250001 0.250000 Mn\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000001 O\n0.500000 0.000001 0.500000 O\n",
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},
{
"id": "jvasp-99860",
"created_at": "2022-09-04T14:36:31.766750Z",
"updated_at": "2022-09-04T14:36:31.766780Z",
"structure_string": "Ca2 Mn2 Sb4\n1.0\n4.370877 0.000000 -0.000000\n0.000000 4.370877 0.000000\n-0.000000 0.000000 10.421046\nCa Mn Sb\n2 2 4\ndirect\n0.000000 0.500000 0.238566 Ca\n0.500000 0.000000 0.761435 Ca\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.649843 Sb\n0.500000 0.000000 0.350157 Sb\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Mn",
"Sb"
],
"chemical_system": "Ca-Mn-Sb",
"density": 5.647230647974277,
"density_atomic": 0.04018292099801626,
"volume": 199.0895584816978,
"volume_molar": 14.986816812787952,
"formula_full": "Ca2 Mn2 Sb4",
"formula_reduced": "CaMnSb2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.6522099653448277,
"spacegroup": 129
},
{
"id": "jvasp-5065",
"created_at": "2022-09-04T14:35:50.393017Z",
"updated_at": "2022-09-04T14:35:50.393052Z",
"structure_string": "Ca2 Mn2 Si2\n1.0\n3.970548 0.000000 0.000000\n0.000000 3.970548 0.000000\n0.000000 0.000000 7.387811\nCa Mn Si\n2 2 2\ndirect\n0.500000 0.000000 0.329793 Ca\n0.000000 0.500000 0.670207 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.184873 Si\n0.500000 0.000000 0.815127 Si\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Mn",
"Si"
],
"chemical_system": "Ca-Mn-Si",
"density": 3.5101519675931168,
"density_atomic": 0.05151510302768767,
"volume": 116.47069786068752,
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"formula_full": "Ca2 Mn2 Si2",
"formula_reduced": "CaMnSi",
"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "jvasp-93445",
"created_at": "2022-09-04T14:36:21.093154Z",
"updated_at": "2022-09-04T14:36:21.093176Z",
"structure_string": "Ca2 Mn2 Si2\n1.0\n3.971063 0.000000 0.000000\n0.000000 3.971063 0.000000\n0.000000 0.000000 7.383363\nCa Mn Si\n2 2 2\ndirect\n0.000000 0.500000 0.329858 Ca\n0.500000 0.000000 0.670141 Ca\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.815048 Si\n0.500000 0.000000 0.184951 Si\n",
"nsites": 6,
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"elements": [
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"Mn",
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],
"chemical_system": "Ca-Mn-Si",
"density": 3.5113556677845827,
"density_atomic": 0.05153276857036226,
"volume": 116.43077145773117,
"volume_molar": 11.686041575230792,
"formula_full": "Ca2 Mn2 Si2",
"formula_reduced": "CaMnSi",
"formula_anonymous": "ABC",
"energy_above_hull": 1.9330320871264364,
"spacegroup": 129
},
{
"id": "jvasp-98475",
"created_at": "2022-09-04T14:35:47.204228Z",
"updated_at": "2022-09-04T14:35:47.204246Z",
"structure_string": "Ca2 Mn2 Si4 O12\n1.0\n5.196130 -0.021263 0.999014\n1.186152 6.622948 0.601187\n-0.023994 0.025241 6.755043\nCa Mn Si O\n2 2 4 12\ndirect\n0.750001 0.302589 0.697411 Ca\n0.250000 0.697411 0.302588 Ca\n0.250000 0.095700 0.904300 Mn\n0.749999 0.904301 0.095699 Mn\n0.734105 0.805628 0.619746 Si\n0.765895 0.380255 0.194371 Si\n0.234106 0.619746 0.805628 Si\n0.265895 0.194371 0.380255 Si\n0.152404 0.786536 0.973542 O\n0.347598 0.026459 0.213464 O\n0.509603 0.326487 0.372450 O\n0.668563 0.608621 0.117800 O\n0.831435 0.882202 0.391380 O\n0.331436 0.391380 0.882201 O\n0.168564 0.117800 0.608620 O\n0.009602 0.372451 0.326487 O\n0.490398 0.673515 0.627549 O\n-0.009603 0.627550 0.673515 O\n0.847597 0.213465 0.026459 O\n0.652403 0.973542 0.786535 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Ca-Mn-O-Si",
"density": 3.527079927876568,
"density_atomic": 0.08593039798754981,
"volume": 232.7465072708931,
"volume_molar": 7.008161140918409,
"formula_full": "Ca2 Mn2 Si4 O12",
"formula_reduced": "CaMn(SiO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-94421",
"created_at": "2022-09-04T14:35:50.585946Z",
"updated_at": "2022-09-04T14:35:50.585972Z",
"structure_string": "Ca2 Mn2 Sn2\n1.0\n4.489673 0.000000 0.000000\n0.000000 4.489673 -0.000000\n0.000000 0.000000 7.294551\nCa Mn Sn\n2 2 2\ndirect\n0.250000 0.250000 0.175447 Ca\n0.750000 0.750000 0.824553 Ca\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.250000 0.250000 0.720196 Sn\n0.750000 0.750000 0.279804 Sn\n",
"nsites": 6,
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"elements": [
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"Mn",
"Sn"
],
"chemical_system": "Ca-Mn-Sn",
"density": 4.827347419162673,
"density_atomic": 0.04080592844779397,
"volume": 147.0374582378696,
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"formula_full": "Ca2 Mn2 Sn2",
"formula_reduced": "CaMnSn",
"formula_anonymous": "ABC",
"energy_above_hull": 1.1681331204597702,
"spacegroup": 129
},
{
"id": "jvasp-7960",
"created_at": "2022-09-04T14:37:05.197708Z",
"updated_at": "2022-09-04T14:37:05.197727Z",
"structure_string": "Ca2 Mn2 Sn2\n1.0\n4.491769 0.000000 0.000000\n0.000000 4.491769 0.000000\n0.000000 0.000000 7.289030\nCa Mn Sn\n2 2 2\ndirect\n0.500000 0.000000 0.675574 Ca\n0.000000 0.500000 0.324426 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.779875 Sn\n0.500000 0.000000 0.220125 Sn\n",
"nsites": 6,
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"density": 4.8264963000175065,
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"formula_full": "Ca2 Mn2 Sn2",
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"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "jvasp-11703",
"created_at": "2022-09-04T14:38:06.746233Z",
"updated_at": "2022-09-04T14:38:06.746261Z",
"structure_string": "Ca2 Mn3 O8\n1.0\n4.746104 0.001988 -1.478684\n-0.860045 5.111562 -2.753599\n-0.001253 -0.000852 6.254269\nCa Mn O\n2 3 8\ndirect\n0.666545 0.724982 0.449963 Ca\n0.333455 0.275019 0.550038 Ca\n0.500001 0.999999 0.000000 Mn\n0.999999 0.740782 0.000001 Mn\n0.999998 0.259219 0.000001 Mn\n0.041439 0.396623 0.793248 O\n0.958562 0.603376 0.206753 O\n0.097648 0.903047 0.806093 O\n0.902353 0.096953 0.193907 O\n0.391857 0.323328 0.201277 O\n0.391858 0.877949 0.201277 O\n0.608144 0.122051 0.798724 O\n0.608145 0.676673 0.798724 O\n",
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"elements": [
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],
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"density_atomic": 0.08568550611712716,
"volume": 151.71760766902335,
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"formula_full": "Ca2 Mn3 O8",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 12
},
{
"id": "jvasp-11512",
"created_at": "2022-09-04T14:36:32.468670Z",
"updated_at": "2022-09-04T14:36:32.468704Z",
"structure_string": "Ca2 Mn3 O8\n1.0\n4.746147 0.001931 -1.478803\n-0.859985 5.111207 -2.753408\n-0.001396 -0.000614 6.254321\nCa Mn O\n2 3 8\ndirect\n0.666569 0.724993 0.449984 Ca\n0.333429 0.275009 0.550016 Ca\n0.499999 0.999999 -0.000000 Mn\n0.999999 0.740774 0.000000 Mn\n0.999999 0.259226 0.000000 Mn\n0.041443 0.396617 0.793234 O\n0.958556 0.603383 0.206766 O\n0.097642 0.903056 0.806110 O\n0.902357 0.096945 0.193890 O\n0.391857 0.323343 0.201276 O\n0.391856 0.877934 0.201276 O\n0.608144 0.122066 0.798724 O\n0.608143 0.676658 0.798724 O\n",
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"volume": 151.71173197536055,
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"formula_full": "Ca2 Mn3 O8",
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"spacegroup": 12
},
{
"id": "jvasp-11010",
"created_at": "2022-09-04T14:37:17.332798Z",
"updated_at": "2022-09-04T14:37:17.332819Z",
"structure_string": "Ca2 Mn4 O8\n1.0\n2.897036 0.000128 0.000034\n1.448202 6.598598 -0.592761\n1.448356 1.512338 8.421333\nCa Mn O\n2 4 8\ndirect\n0.626861 0.903912 0.842253 Ca\n0.377748 0.063733 0.180729 Ca\n0.376448 0.368075 0.878858 Mn\n0.862770 0.775155 0.499216 Mn\n0.141752 0.192751 0.523695 Mn\n0.628070 0.599599 0.144094 Mn\n0.213986 0.413225 0.158641 O\n0.540278 0.267953 0.651445 O\n0.464216 0.700053 0.371419 O\n0.790477 0.554451 0.864443 O\n0.948070 0.165960 0.937770 O\n0.249896 0.865891 0.634243 O\n0.056513 0.801713 0.085140 O\n0.754651 0.101917 0.388714 O\n",
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"formula_full": "Ca2 Mn4 O8",
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"spacegroup": 12
},
{
"id": "jvasp-11028",
"created_at": "2022-09-04T14:37:09.205925Z",
"updated_at": "2022-09-04T14:37:09.205934Z",
"structure_string": "Ca2 Mn4 O8\n1.0\n2.899159 0.001017 0.000382\n1.447083 7.558175 -0.031397\n1.447614 2.632365 7.807724\nCa Mn O\n2 4 8\ndirect\n0.609223 0.934208 0.843779 Ca\n0.392379 0.034100 0.177687 Ca\n0.415040 0.354292 0.812249 Mn\n0.838645 0.774453 0.544728 Mn\n0.162966 0.193872 0.476729 Mn\n0.586582 0.614002 0.209204 Mn\n0.132933 0.446975 0.283563 O\n0.575291 0.226027 0.619912 O\n0.426313 0.742301 0.401537 O\n0.868700 0.521318 0.737875 O\n0.942627 0.174997 0.936377 O\n0.234971 0.865519 0.661008 O\n0.058992 0.793291 0.085083 O\n0.766636 0.102816 0.360438 O\n",
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"formula_full": "Ca2 Mn4 O8",
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}
]
}