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{
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{
"id": "jvasp-36644",
"created_at": "2022-09-04T14:37:17.448923Z",
"updated_at": "2022-09-04T14:37:17.448944Z",
"structure_string": "Ca1 Mn1 O3\n1.0\n3.758618 -0.000000 0.000000\n-0.000000 3.758618 -0.000000\n0.000000 -0.000000 3.758618\nCa Mn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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},
{
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"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",
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{
"id": "jvasp-14404",
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"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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"elements": [
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"density": 4.183502095197597,
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"volume": 84.10917463780396,
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"formula_full": "Ca1 Mn2 P2",
"formula_reduced": "Ca(MnP)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-102346",
"created_at": "2022-09-04T14:36:39.375486Z",
"updated_at": "2022-09-04T14:36:39.375516Z",
"structure_string": "Ca1 Mn1 S2\n1.0\n3.467762 -0.031012 5.044002\n1.543809 3.105316 5.044002\n-0.050555 -0.031012 6.120847\nCa Mn S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500001 0.499999 Mn\n0.231657 0.231657 0.231656 S\n0.768343 0.768345 0.768342 S\n",
"nsites": 4,
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"elements": [
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"Mn",
"S"
],
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"density": 3.926364676668208,
"density_atomic": 0.059429992787213996,
"volume": 67.30608254188743,
"volume_molar": 10.133167576785619,
"formula_full": "Ca1 Mn1 S2",
"formula_reduced": "CaMnS2",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-9290",
"created_at": "2022-09-04T14:37:28.779308Z",
"updated_at": "2022-09-04T14:37:28.779318Z",
"structure_string": "Ca2 Mn4 S8\n1.0\n6.045832 -0.000000 -3.174139\n-1.666463 5.811626 -3.174139\n0.395010 0.524197 8.097248\nCa Mn S\n2 4 8\ndirect\n0.375000 0.625001 0.750001 Ca\n0.625000 0.375000 0.250000 Ca\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.775113 0.793136 0.550226 S\n0.742910 0.224888 0.949774 S\n0.206865 0.224888 0.949775 S\n0.224887 0.206865 0.449774 S\n0.224887 0.742911 0.449775 S\n0.257090 0.775113 0.050226 S\n0.775113 0.257090 0.550226 S\n0.793135 0.775113 0.050226 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ca-Mn-S",
"density": 3.033143156404366,
"density_atomic": 0.04595817029823001,
"volume": 304.6248340426029,
"volume_molar": 13.103525925687105,
"formula_full": "Ca2 Mn4 S8",
"formula_reduced": "Ca(MnS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 141
},
{
"id": "jvasp-59903",
"created_at": "2022-09-04T14:37:17.753048Z",
"updated_at": "2022-09-04T14:37:17.753069Z",
"structure_string": "Ca2 Mn4 S8\n1.0\n7.236290 -0.021433 -0.049386\n-3.544412 -6.431464 0.020542\n-3.562175 1.862870 -6.145669\nCa Mn S\n2 4 8\ndirect\n0.000019 0.000015 -0.000021 Ca\n0.500028 0.499977 0.500024 Ca\n-0.000055 0.499979 -0.000037 Mn\n0.500113 0.000021 0.000107 Mn\n0.499941 0.499955 -0.000019 Mn\n0.000099 0.500094 0.500022 Mn\n0.955185 0.698649 0.223021 S\n0.988553 0.270790 0.239794 S\n0.544664 0.276879 0.801334 S\n0.488527 0.739784 0.770773 S\n0.455219 0.723020 0.198652 S\n0.011485 0.729238 0.760203 S\n0.511495 0.260190 0.229257 S\n0.044684 0.301321 0.776889 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ca-Mn-S",
"density": 3.211933197109293,
"density_atomic": 0.04866719612214964,
"volume": 287.66810327148175,
"volume_molar": 12.374127214736285,
"formula_full": "Ca2 Mn4 S8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "jvasp-11095",
"created_at": "2022-09-04T14:38:11.953392Z",
"updated_at": "2022-09-04T14:38:11.953412Z",
"structure_string": "Ca2 Mn4 S8\n1.0\n6.515463 -0.000125 3.761933\n2.171710 6.142686 3.761922\n-0.000129 -0.000105 7.524090\nCa Mn S\n2 4 8\ndirect\n0.874986 0.874969 0.875011 Ca\n0.125023 0.125032 0.124975 Ca\n0.500004 0.500005 0.499994 Mn\n0.500001 0.499978 0.000022 Mn\n-0.000006 0.500005 0.499996 Mn\n0.499988 0.000004 0.500006 Mn\n0.731923 0.731911 0.731917 S\n0.268066 0.268086 0.695789 S\n0.268070 0.695785 0.268082 S\n0.695797 0.268076 0.268077 S\n0.731926 0.304219 0.731918 S\n0.304216 0.731920 0.731926 S\n0.268072 0.268078 0.268084 S\n0.731931 0.731930 0.304202 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.068251210133533,
"density_atomic": 0.0464901273569391,
"volume": 301.1392051587995,
"volume_molar": 12.953590584434348,
"formula_full": "Ca2 Mn4 S8",
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"formula_anonymous": "AB2C4",
"energy_above_hull": 2.4157292718226597,
"spacegroup": 227
},
{
"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",
"nsites": 13,
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"elements": [
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],
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"density": 3.5714328417470904,
"density_atomic": 0.054149245544789934,
"volume": 240.0772138043356,
"volume_molar": 11.12137519075634,
"formula_full": "Ca1 Mn4 S8",
"formula_reduced": "Ca(MnS2)4",
"formula_anonymous": "AB4C8",
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"spacegroup": 166
},
{
"id": "jvasp-58229",
"created_at": "2022-09-04T14:37:33.660485Z",
"updated_at": "2022-09-04T14:37:33.660505Z",
"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",
"nsites": 13,
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"volume": 254.1348946996838,
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"formula_full": "Ca1 Mn4 S8",
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"spacegroup": 166
},
{
"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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],
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"formula_full": "Ca1 Mn2 Sb2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
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"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,
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"volume": 199.0895584816978,
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"formula_full": "Ca2 Mn2 Sb4",
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},
{
"id": "jvasp-102793",
"created_at": "2022-09-04T14:36:57.741463Z",
"updated_at": "2022-09-04T14:36:57.741491Z",
"structure_string": "Ca1 Mn1 Se2\n1.0\n3.858846 0.001652 5.743913\n1.751492 3.438455 5.743913\n0.002694 0.001652 6.919770\nCa Mn Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.499999 0.500000 Mn\n0.242264 0.242263 0.242264 Se\n0.757737 0.757734 0.757737 Se\n",
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}
]
}