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{
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{
"id": "mp-761147",
"created_at": "2022-09-04T14:42:21.134000Z",
"structure_string": "Li6 Mn4 F18\n1.0\n5.483736 0.000000 0.000000\n-2.710231 -4.968413 0.000000\n-0.956615 0.284247 -14.114979\nLi Mn F\n6 4 18\ndirect\n0.098119 0.583419 0.242902 Li\n0.002808 0.717492 0.451345 Li\n0.228544 0.710123 0.044545 Li\n0.997203 0.414836 0.751343 Li\n0.991568 0.282637 0.547453 Li\n0.776857 0.292273 0.956100 Li\n0.119341 0.971192 0.849341 Mn\n0.342388 0.978056 0.653192 Mn\n0.652991 0.034543 0.346148 Mn\n0.869008 0.015051 0.151117 Mn\n0.890112 0.755315 0.749172 F\n0.240980 0.801283 0.353676 F\n0.614317 0.841525 0.050062 F\n0.016562 0.328325 0.075688 F\n0.336732 0.224444 0.749492 F\n0.808470 0.329096 0.434430 F\n0.628907 0.247136 0.249762 F\n0.922775 0.189831 0.858580 F\n0.250081 0.153098 0.557834 F\n0.743528 0.844591 0.436750 F\n0.080353 0.808860 0.143255 F\n0.355770 0.769293 0.755610 F\n0.608655 0.773124 0.240739 F\n0.999781 0.672350 0.931623 F\n0.195723 0.675893 0.569454 F\n0.759746 0.197378 0.647629 F\n0.392833 0.169904 0.943515 F\n0.075970 0.219131 0.259242 F\n",
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"formula_full": "Li6 Mn4 F18",
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"updated_at": "2021-11-28T01:35:48.572000Z",
"spacegroup": 1
},
{
"id": "mp-757028",
"created_at": "2022-09-04T14:42:20.956047Z",
"structure_string": "Li4 Mn4 P4 O20\n1.0\n7.593379 -0.005264 -0.001749\n-0.004268 6.119540 -0.000186\n-0.001771 -0.000238 7.830137\nLi Mn P O\n4 4 4 20\ndirect\n0.140281 0.250047 0.669957 Li\n0.359975 0.749910 0.169923 Li\n0.639981 0.250071 0.830028 Li\n0.859621 0.749930 0.330137 Li\n0.999988 0.999894 0.999864 Mn\n0.999953 0.500086 0.999979 Mn\n0.499981 0.000166 0.499952 Mn\n0.499826 0.500089 0.500047 Mn\n0.132245 0.750107 0.665822 P\n0.367622 0.249823 0.165770 P\n0.632358 0.750173 0.834260 P\n0.867735 0.249843 0.334096 P\n0.010779 0.249962 0.466706 O\n0.108820 0.750151 0.089674 O\n0.126402 0.959258 0.779939 O\n0.126492 0.540943 0.779711 O\n0.179619 0.249383 0.076056 O\n0.320168 0.750538 0.576330 O\n0.373542 0.040733 0.279837 O\n0.373408 0.458994 0.279602 O\n0.391401 0.249867 0.589722 O\n0.489645 0.750020 0.966793 O\n0.510414 0.249956 0.033184 O\n0.608564 0.750161 0.410309 O\n0.626637 0.540987 0.720417 O\n0.626515 0.959254 0.720180 O\n0.679859 0.249472 0.423707 O\n0.820413 0.750586 0.923930 O\n0.873669 0.040712 0.220037 O\n0.873559 0.459043 0.220303 O\n0.891216 0.249822 0.910363 O\n0.989310 0.750020 0.533367 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
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"density_atomic": 0.08794820819346784,
"volume": 363.8505053975247,
"volume_molar": 6.84737174719073,
"formula_full": "Li4 Mn4 P4 O20",
"formula_reduced": "LiMnPO5",
"formula_anonymous": "ABCD5",
"energy": -238.50333382,
"energy_per_atom": -7.453229181875,
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"spacegroup": 62
},
{
"id": "mp-1043372",
"created_at": "2022-09-04T14:42:20.958982Z",
"structure_string": "Mg4 Ti4 Si16 O40\n1.0\n7.337546 0.000000 0.000000\n0.000000 7.337546 0.000000\n0.000000 0.000000 15.020545\nMg Ti Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.570295 Ti\n0.000000 0.500000 0.929705 Ti\n0.000000 0.500000 0.429705 Ti\n0.500000 0.000000 0.070295 Ti\n0.159319 0.240338 0.645957 Si\n0.840681 0.759662 0.645957 Si\n0.240338 0.159319 0.854043 Si\n0.740338 0.340681 0.645957 Si\n0.259662 0.659319 0.645957 Si\n0.340681 0.740338 0.854043 Si\n0.659319 0.259662 0.854043 Si\n0.759662 0.840681 0.854043 Si\n0.340681 0.259662 0.354043 Si\n0.659319 0.740338 0.354043 Si\n0.259662 0.340681 0.145957 Si\n0.759662 0.159319 0.354043 Si\n0.240338 0.840681 0.354043 Si\n0.159319 0.759662 0.145957 Si\n0.840681 0.240338 0.145957 Si\n0.740338 0.659319 0.145957 Si\n0.229599 0.088209 0.575344 O\n0.770401 0.911791 0.575344 O\n0.088209 0.229599 0.924656 O\n0.588209 0.270401 0.575344 O\n0.411791 0.729599 0.575344 O\n0.270401 0.588209 0.924656 O\n0.729599 0.411791 0.924656 O\n0.911791 0.770401 0.924656 O\n0.270401 0.411791 0.424656 O\n0.729599 0.588209 0.424656 O\n0.411791 0.270401 0.075344 O\n0.911791 0.229599 0.424656 O\n0.088209 0.770401 0.424656 O\n0.229599 0.911791 0.075344 O\n0.770401 0.088209 0.075344 O\n0.250204 0.060497 0.373642 O\n0.588209 0.729599 0.075344 O\n0.750204 0.560497 0.626358 O\n0.439503 0.249796 0.873642 O\n0.939503 0.250204 0.626358 O\n0.060497 0.749796 0.626358 O\n0.250204 0.939503 0.873642 O\n0.749796 0.060497 0.873642 O\n0.560497 0.750204 0.873642 O\n0.690454 0.690454 0.250000 O\n0.809546 0.190454 0.250000 O\n0.190454 0.809546 0.250000 O\n0.309546 0.309546 0.250000 O\n0.809546 0.809546 0.750000 O\n0.690454 0.309546 0.750000 O\n0.309546 0.690454 0.750000 O\n0.190454 0.190454 0.750000 O\n0.939503 0.749796 0.126358 O\n0.750204 0.439503 0.126358 O\n0.249796 0.560497 0.126358 O\n0.439503 0.750204 0.373642 O\n0.560497 0.249796 0.373642 O\n0.060497 0.250204 0.126358 O\n0.749796 0.939503 0.373642 O\n0.249796 0.439503 0.626358 O\n",
"nsites": 64,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Mg-O-Si-Ti",
"density": 2.829573865349147,
"density_atomic": 0.07913937377982996,
"volume": 808.699853729592,
"volume_molar": 7.6095380496109595,
"formula_full": "Mg4 Ti4 Si16 O40",
"formula_reduced": "MgTi(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -517.93758429,
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"updated_at": "2021-11-28T01:35:44.748000Z",
"spacegroup": 130
},
{
"id": "mp-1184673",
"created_at": "2022-09-04T14:42:20.960600Z",
"structure_string": "Ho2 Zn1 Tc1\n1.0\n0.000000 3.469370 3.469370\n3.469370 0.000000 3.469370\n3.469370 3.469370 0.000000\nHo Zn Tc\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Tc\n",
"nsites": 4,
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"elements": [
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"Zn",
"Tc"
],
"chemical_system": "Ho-Tc-Zn",
"density": 9.807349031515976,
"density_atomic": 0.047893672410610294,
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"formula_full": "Ho2 Zn1 Tc1",
"formula_reduced": "Ho2ZnTc",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:43.345000Z",
"spacegroup": 225
},
{
"id": "mp-770850",
"created_at": "2022-09-04T14:42:20.963254Z",
"structure_string": "Li4 Ti2 Co4 O10\n1.0\n4.126905 0.000000 0.000000\n-0.013310 6.027810 0.000000\n-2.052123 -1.790680 7.466129\nLi Ti Co O\n4 2 4 10\ndirect\n0.188611 0.112499 0.388942 Li\n0.000000 0.500000 0.000000 Li\n0.811389 0.887501 0.611058 Li\n0.000000 0.000000 0.000000 Li\n0.430400 0.180776 0.796623 Ti\n0.569600 0.819224 0.203377 Ti\n0.798108 0.389397 0.601453 Co\n0.597976 0.306724 0.198277 Co\n0.201892 0.610603 0.398547 Co\n0.402024 0.693276 0.801723 Co\n0.888611 0.190613 0.806089 O\n0.689818 0.088584 0.381960 O\n0.108073 0.318566 0.214483 O\n0.302861 0.364937 0.616161 O\n0.891927 0.681434 0.785517 O\n0.500000 0.500000 0.000000 O\n0.697139 0.635063 0.383839 O\n0.111389 0.809387 0.193911 O\n0.310182 0.911416 0.618040 O\n0.500000 0.000000 0.000000 O\n",
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"elements": [
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"chemical_system": "Co-Li-O-Ti",
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"formula_full": "Li4 Ti2 Co4 O10",
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{
"id": "mp-572892",
"created_at": "2022-09-04T14:42:20.967442Z",
"structure_string": "Ge16 S32\n1.0\n16.427332 0.000000 0.000000\n0.000000 6.856100 0.000000\n0.000000 0.237776 12.564227\nGe S\n16 32\ndirect\n0.997461 0.834571 0.289489 Ge\n0.497461 0.165429 0.210511 Ge\n0.502539 0.834571 0.789489 Ge\n0.846002 0.337074 0.775611 Ge\n0.002539 0.165429 0.710511 Ge\n0.347373 0.837189 0.277689 Ge\n0.691201 0.663882 0.721854 Ge\n0.652627 0.162811 0.722311 Ge\n0.808799 0.663882 0.221854 Ge\n0.153998 0.662926 0.224389 Ge\n0.191201 0.336118 0.778146 Ge\n0.847373 0.162811 0.222311 Ge\n0.152627 0.837189 0.777689 Ge\n0.346002 0.662926 0.724389 Ge\n0.308799 0.336118 0.278146 Ge\n0.653998 0.337074 0.275611 Ge\n0.107837 0.332155 0.637244 S\n0.319817 0.341617 0.718199 S\n0.831602 0.417045 0.109380 S\n0.607837 0.667845 0.862756 S\n0.527907 0.156375 0.795493 S\n0.755782 0.165773 0.353987 S\n0.744218 0.165773 0.853987 S\n0.830925 0.915428 0.108702 S\n0.039580 0.721609 0.131234 S\n0.888626 0.226789 0.616886 S\n0.539580 0.278391 0.368766 S\n0.960420 0.278391 0.868766 S\n0.680183 0.658383 0.281801 S\n0.244218 0.834227 0.646013 S\n0.669075 0.915428 0.608702 S\n0.169075 0.084572 0.891298 S\n0.472093 0.843625 0.204507 S\n0.892163 0.667845 0.362756 S\n0.180183 0.341617 0.218199 S\n0.330925 0.084572 0.391298 S\n0.972093 0.156375 0.295493 S\n0.111374 0.773211 0.383114 S\n0.460420 0.721609 0.631234 S\n0.668398 0.417045 0.609380 S\n0.611374 0.226789 0.116886 S\n0.168398 0.582955 0.890620 S\n0.027907 0.843625 0.704507 S\n0.819817 0.658383 0.781801 S\n0.388626 0.773211 0.883114 S\n0.392163 0.332155 0.137244 S\n0.255782 0.834227 0.146013 S\n0.331602 0.582955 0.390620 S\n",
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"formula_full": "Ge16 S32",
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"updated_at": "2021-11-28T01:35:46.427000Z",
"spacegroup": 14
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{
"id": "mp-27102",
"created_at": "2022-09-04T14:42:20.978967Z",
"structure_string": "Fe8 P18 O64\n1.0\n14.164004 0.000000 0.000000\n0.000000 14.164004 0.000000\n0.000000 0.000000 6.399793\nFe P O\n8 18 64\ndirect\n0.301312 0.619095 0.874906 Fe\n0.880905 0.198688 0.374906 Fe\n0.119095 0.801312 0.374906 Fe\n0.698688 0.380905 0.874906 Fe\n0.380905 0.301312 0.125094 Fe\n0.619095 0.698688 0.125094 Fe\n0.198688 0.119095 0.625094 Fe\n0.801312 0.880905 0.625094 Fe\n0.892455 0.246746 0.864708 P\n0.940392 0.700266 0.616523 P\n0.700266 0.059608 0.383477 P\n0.246746 0.107545 0.135292 P\n0.200266 0.440392 0.116523 P\n0.799734 0.559608 0.116523 P\n0.500000 0.500000 0.000000 P\n0.440392 0.799734 0.883477 P\n0.392455 0.253254 0.635292 P\n0.299734 0.940392 0.383477 P\n0.559608 0.200266 0.883477 P\n0.753254 0.892455 0.135292 P\n0.746746 0.392455 0.364708 P\n0.607545 0.746746 0.635292 P\n0.107545 0.753254 0.864708 P\n0.000000 0.000000 0.500000 P\n0.059608 0.299734 0.616523 P\n0.253254 0.607545 0.364708 P\n0.662810 0.833670 0.125968 O\n0.060976 0.933945 0.360874 O\n0.759165 0.507199 0.927648 O\n0.500736 0.221025 0.672677 O\n0.000736 0.278975 0.827323 O\n0.333670 0.162810 0.625968 O\n0.817913 0.865603 0.318384 O\n0.278975 0.999264 0.172677 O\n0.337190 0.166330 0.125968 O\n0.182087 0.134397 0.318384 O\n0.365603 0.317913 0.818384 O\n0.837190 0.333670 0.374032 O\n0.106143 0.808122 0.068549 O\n0.843430 0.744852 0.649893 O\n0.134397 0.817913 0.681616 O\n0.606143 0.691878 0.431451 O\n0.166330 0.662810 0.874032 O\n0.156570 0.255148 0.649893 O\n0.571340 0.093087 0.906087 O\n0.928660 0.593087 0.593913 O\n0.071340 0.406913 0.593913 O\n0.906913 0.571340 0.093913 O\n0.740835 0.007199 0.572352 O\n0.778975 0.500736 0.327323 O\n0.259165 0.992801 0.572352 O\n0.240835 0.492801 0.927648 O\n0.939024 0.066055 0.360874 O\n0.093087 0.428660 0.093913 O\n0.933945 0.939024 0.639126 O\n0.666330 0.837190 0.625968 O\n0.560976 0.566055 0.139126 O\n0.865603 0.182087 0.681616 O\n0.406913 0.928660 0.406087 O\n0.308122 0.606143 0.568549 O\n0.343430 0.755148 0.850107 O\n0.244852 0.343430 0.149893 O\n0.893857 0.191878 0.068549 O\n0.634397 0.682087 0.818384 O\n0.999264 0.721025 0.827323 O\n0.191878 0.106143 0.931451 O\n0.007199 0.259165 0.427648 O\n0.808122 0.893857 0.931451 O\n0.593087 0.071340 0.406087 O\n0.691878 0.393857 0.568549 O\n0.507199 0.240835 0.072352 O\n0.428660 0.906913 0.906087 O\n0.833670 0.337190 0.874032 O\n0.755148 0.656570 0.149893 O\n0.682087 0.365603 0.181616 O\n0.393857 0.308122 0.431451 O\n0.656570 0.244852 0.850107 O\n0.162810 0.666330 0.374032 O\n0.721025 0.000736 0.172677 O\n0.439024 0.433945 0.139126 O\n0.317913 0.634397 0.181616 O\n0.492801 0.759165 0.072352 O\n0.433945 0.560976 0.860874 O\n0.066055 0.060976 0.639126 O\n0.566055 0.439024 0.860874 O\n0.221025 0.499264 0.327323 O\n0.255148 0.843430 0.350107 O\n0.744852 0.156570 0.350107 O\n0.499264 0.778975 0.672677 O\n0.992801 0.740835 0.427648 O\n",
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