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{
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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",
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{
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"structure_string": "Ca1 Mn7 O12\n1.0\n6.032577 0.013761 -2.141368\n-3.036361 5.212742 -2.141369\n0.007888 0.013761 6.401358\nCa Mn O\n1 7 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.000000 -0.000000 0.500000 Mn\n0.500000 -0.000000 -0.000000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.500000 0.500000 -0.000000 Mn\n0.691606 0.869882 0.178245 O\n0.130118 0.821755 0.308394 O\n0.486743 0.178304 0.308426 O\n0.178245 0.691606 0.869882 O\n0.869883 0.178245 0.691606 O\n0.691574 0.513257 0.821696 O\n0.821696 0.691573 0.513257 O\n0.513257 0.821695 0.691574 O\n0.308426 0.486743 0.178304 O\n0.178304 0.308426 0.486743 O\n0.308394 0.130118 0.821755 O\n0.821755 0.308394 0.130118 O\n",
"nsites": 20,
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],
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"formula_full": "Ca1 Mn7 O12",
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"spacegroup": 204
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{
"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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"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-15586",
"created_at": "2022-09-04T14:36:49.967298Z",
"updated_at": "2022-09-04T14:36:49.967320Z",
"structure_string": "Ca1 Mn2 As2\n1.0\n1.987726 -3.442843 -0.000000\n1.987726 3.442843 0.000000\n-0.000000 -0.000000 6.977058\nCa Mn As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333334 0.666668 0.385178 Mn\n0.666668 0.333334 0.614822 Mn\n0.666668 0.333334 0.269000 As\n0.333334 0.666668 0.731000 As\n",
"nsites": 5,
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"elements": [
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"density": 5.213156158881378,
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"volume": 95.4939957548924,
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"formula_full": "Ca1 Mn2 As2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-71399",
"created_at": "2022-09-04T14:35:51.816157Z",
"updated_at": "2022-09-04T14:35:51.816187Z",
"structure_string": "Ca1 Mn1 Be2\n1.0\n2.976944 0.000000 0.000000\n0.000000 2.976944 0.000000\n0.000000 0.000000 6.341878\nCa Mn Be\n1 1 2\ndirect\n0.499999 0.499999 0.000000 Ca\n0.499999 0.499999 0.500000 Mn\n0.000000 0.000000 0.663867 Be\n0.000000 0.000000 0.336133 Be\n",
"nsites": 4,
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},
{
"id": "jvasp-71158",
"created_at": "2022-09-04T14:35:42.940511Z",
"updated_at": "2022-09-04T14:35:42.940536Z",
"structure_string": "Ca1 Mn1 Be2\n1.0\n3.164295 -3.162527 0.000000\n3.164295 3.162527 0.000000\n0.000000 0.000000 2.979574\nCa Mn Be\n1 1 2\ndirect\n0.500000 -0.000001 0.499999 Ca\n-0.000001 0.500000 0.499999 Mn\n0.000000 0.000000 0.000000 Be\n0.499999 0.499999 0.000000 Be\n",
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"spacegroup": 123
},
{
"id": "jvasp-18532",
"created_at": "2022-09-04T14:36:59.423549Z",
"updated_at": "2022-09-04T14:36:59.423577Z",
"structure_string": "Ca1 Mn2 Bi2\n1.0\n2.276635 -3.943248 0.000000\n2.276635 3.943248 -0.000000\n0.000000 0.000000 7.750326\nCa Mn Bi\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666668 0.333334 0.385428 Mn\n0.333334 0.666668 0.614573 Mn\n0.666668 0.333334 0.751436 Bi\n0.333334 0.666668 0.248565 Bi\n",
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"density": 6.776959446678,
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"formula_full": "Ca1 Mn2 Bi2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-85429",
"created_at": "2022-09-04T14:35:54.151871Z",
"updated_at": "2022-09-04T14:35:54.151900Z",
"structure_string": "Ca2 Mn2 Bi4\n1.0\n4.569187 -0.000000 -0.000000\n0.000000 4.569187 0.000000\n-0.000000 -0.000000 10.409102\nCa Mn Bi\n2 2 4\ndirect\n0.750000 0.750000 0.254145 Ca\n0.250000 0.250000 0.745855 Ca\n0.750000 0.250000 0.000000 Mn\n0.250000 0.750000 0.000000 Mn\n0.750000 0.750000 0.840675 Bi\n0.250000 0.750000 0.500000 Bi\n0.750000 0.250000 0.500000 Bi\n0.250000 0.250000 0.159325 Bi\n",
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"formula_full": "Ca2 Mn2 Bi4",
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"formula_anonymous": "ABC2",
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"spacegroup": 129
},
{
"id": "jvasp-25629",
"created_at": "2022-09-04T14:37:58.313637Z",
"updated_at": "2022-09-04T14:37:58.313666Z",
"structure_string": "Ca2 Mn2 F10\n1.0\n5.126684 0.000143 -2.004208\n-2.110107 5.044372 -0.633632\n-0.240700 0.012787 7.616441\nCa Mn F\n2 2 10\ndirect\n0.297301 0.547301 0.750000 Ca\n0.702698 0.452698 0.250000 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.320658 0.070658 0.250000 F\n0.679341 0.929342 0.750000 F\n0.579485 0.744217 0.381897 F\n0.862318 0.197588 0.118102 F\n0.753034 0.689432 0.026936 F\n0.162495 0.726098 0.473063 F\n0.246964 0.310568 0.973063 F\n0.837503 0.273901 0.526936 F\n0.137680 0.802411 0.881897 F\n0.420513 0.255782 0.618103 F\n",
"nsites": 14,
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"volume": 194.63249355496458,
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"formula_full": "Ca2 Mn2 F10",
"formula_reduced": "CaMnF5",
"formula_anonymous": "ABC5",
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"spacegroup": 15
},
{
"id": "jvasp-10931",
"created_at": "2022-09-04T14:37:20.147058Z",
"updated_at": "2022-09-04T14:37:20.147087Z",
"structure_string": "Ca2 Mn2 F10\n1.0\n5.554740 0.018454 -0.025791\n-1.818123 5.251585 0.022890\n-2.753071 -2.001370 7.036071\nCa Mn F\n2 2 10\ndirect\n0.797742 0.544484 0.249685 Ca\n0.205796 0.452578 0.750050 Ca\n0.001777 0.998533 -0.000129 Mn\n0.501772 0.998526 0.499866 Mn\n0.838905 0.088055 0.751088 F\n0.164637 0.908979 0.248664 F\n0.371125 0.203719 0.615891 F\n0.084063 0.749421 0.880010 F\n0.658198 0.715061 0.971230 F\n0.246247 0.687316 0.530126 F\n0.345339 0.282012 0.028504 F\n0.757288 0.309726 0.469609 F\n0.919503 0.247658 0.119735 F\n0.632429 0.793330 0.383857 F\n",
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"formula_full": "Ca2 Mn2 F10",
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"spacegroup": 15
},
{
"id": "jvasp-8351",
"created_at": "2022-09-04T14:37:11.227032Z",
"updated_at": "2022-09-04T14:37:11.227055Z",
"structure_string": "Ca1 Mn1 F6\n1.0\n4.655232 0.119871 3.147186\n1.733667 4.322031 3.147186\n0.172414 0.119871 5.616603\nCa Mn F\n1 1 6\ndirect\n0.500000 0.500000 0.500001 Ca\n0.000000 0.000000 0.000000 Mn\n0.368984 0.065375 0.788211 F\n0.065376 0.788211 0.368985 F\n0.211789 0.631015 0.934625 F\n0.934624 0.211789 0.631017 F\n0.631016 0.934624 0.211790 F\n0.788211 0.368984 0.065376 F\n",
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"formula_full": "Ca1 Mn1 F6",
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{
"id": "jvasp-93337",
"created_at": "2022-09-04T14:36:14.566314Z",
"updated_at": "2022-09-04T14:36:14.566339Z",
"structure_string": "Ca2 Mn2 Ge2\n1.0\n4.011075 -0.000000 0.000000\n-0.000000 4.011075 -0.000000\n-0.000000 -0.000000 7.429084\nCa Mn Ge\n2 2 2\ndirect\n0.000000 0.499999 0.332128 Ca\n0.499999 0.000000 0.667871 Ca\n0.499999 0.499999 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.499999 0.798315 Ge\n0.499999 0.000000 0.201684 Ge\n",
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],
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"formula_full": "Ca2 Mn2 Ge2",
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}
]
}