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{
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{
"id": "mp-777409",
"created_at": "2022-09-04T14:40:40.365604Z",
"structure_string": "Mn6 O5 F7\n1.0\n4.648840 0.000000 0.000000\n0.130979 5.703476 0.000000\n0.120765 0.424268 7.938998\nMn O F\n6 5 7\ndirect\n0.496601 0.499768 0.005421 Mn\n0.526750 0.810335 0.647749 Mn\n0.500718 0.170718 0.337475 Mn\n0.000595 0.348004 0.697139 Mn\n0.979202 0.663963 0.313756 Mn\n0.004961 0.996091 0.996648 Mn\n0.816785 0.715024 0.091575 O\n0.691372 0.525941 0.780613 O\n0.696286 0.878845 0.419711 O\n0.316025 0.463666 0.234238 O\n0.193064 0.280924 0.907833 O\n0.796412 0.362644 0.457940 F\n0.792087 0.030479 0.770031 F\n0.718941 0.199078 0.109305 F\n0.288462 0.142295 0.577381 F\n0.291217 0.798806 0.878371 F\n0.175124 0.638998 0.548764 F\n0.215399 0.974422 0.226052 F\n",
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{
"id": "mp-754690",
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"structure_string": "Mn6 O5 F7\n1.0\n4.773308 0.000000 0.000000\n0.106644 5.683999 0.000000\n0.056396 0.506041 7.903665\nMn O F\n6 5 7\ndirect\n0.453600 0.510187 0.991429 Mn\n0.543725 0.163205 0.343974 Mn\n0.519282 0.819054 0.657142 Mn\n0.992681 0.672760 0.329009 Mn\n0.996576 0.345046 0.663650 Mn\n0.994402 0.993017 0.017724 Mn\n0.810210 0.614769 0.547634 O\n0.806971 0.964913 0.240083 O\n0.695287 0.118543 0.570842 O\n0.303333 0.545481 0.757050 O\n0.174117 0.709327 0.105928 O\n0.802384 0.289952 0.916895 F\n0.695929 0.800972 0.893902 F\n0.684390 0.473348 0.215418 F\n0.298040 0.871473 0.439641 F\n0.320427 0.191560 0.116140 F\n0.214685 0.370487 0.414596 F\n0.193962 0.045904 0.778945 F\n",
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"formula_full": "Mn6 O5 F7",
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"updated_at": "2021-11-28T01:35:17.273000Z",
"spacegroup": 1
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{
"id": "mp-780689",
"created_at": "2022-09-04T14:44:52.453646Z",
"structure_string": "Li3 Co8 O4 F12\n1.0\n3.040943 5.310770 0.000000\n-3.040943 5.310770 0.000000\n0.000000 3.599996 9.698519\nLi Co O F\n3 8 4 12\ndirect\n0.999652 0.999652 0.004941 Li\n0.815248 0.815248 0.564953 Li\n0.193160 0.193160 0.433626 Li\n0.006128 0.477854 0.009582 Co\n0.477854 0.006128 0.009582 Co\n0.260544 0.746535 0.739596 Co\n0.250689 0.250689 0.734514 Co\n0.746535 0.260544 0.739596 Co\n0.259426 0.757870 0.244840 Co\n0.757870 0.259426 0.244840 Co\n0.742823 0.742823 0.263300 Co\n0.356041 0.356041 0.856719 O\n0.125017 0.125017 0.649953 O\n0.117548 0.117548 0.120953 O\n0.642286 0.642286 0.129285 O\n0.349995 0.895861 0.872735 F\n0.895861 0.349995 0.872735 F\n0.880501 0.880501 0.883081 F\n0.124190 0.616871 0.635802 F\n0.624473 0.624473 0.638812 F\n0.616871 0.124190 0.635802 F\n0.387426 0.387426 0.349093 F\n0.373842 0.874959 0.369354 F\n0.878660 0.878660 0.368089 F\n0.874959 0.373842 0.369354 F\n0.101093 0.652638 0.124562 F\n0.652638 0.101093 0.124562 F\n",
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"elements": [
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],
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"formula_full": "Li3 Co8 O4 F12",
"formula_reduced": "Li3Co8(OF3)4",
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"energy": -162.78204919,
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"updated_at": "2021-11-28T01:36:46.177000Z",
"spacegroup": 8
},
{
"id": "mp-752461",
"created_at": "2022-09-04T14:44:50.836099Z",
"structure_string": "Mn6 O5 F7\n1.0\n4.794192 0.000000 0.000000\n0.522350 5.725114 0.000000\n0.405983 0.700947 7.866060\nMn O F\n6 5 7\ndirect\n0.533214 0.522399 0.011244 Mn\n0.515549 0.828405 0.647714 Mn\n0.475510 0.169926 0.348316 Mn\n0.996865 0.334553 0.669504 Mn\n0.988905 0.659863 0.323012 Mn\n0.994958 0.987681 0.005334 Mn\n0.830042 0.716353 0.097552 O\n0.704186 0.542028 0.761776 O\n0.695343 0.874963 0.427860 O\n0.298796 0.126410 0.572283 O\n0.303334 0.462091 0.238068 O\n0.801858 0.362569 0.442070 F\n0.799547 0.043525 0.781110 F\n0.692073 0.195495 0.120955 F\n0.307629 0.804062 0.874391 F\n0.177939 0.625690 0.551478 F\n0.208573 0.966530 0.217223 F\n0.175680 0.277455 0.910112 F\n",
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"elements": [
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],
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"density": 4.173335981373076,
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"formula_full": "Mn6 O5 F7",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -136.70442389,
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"updated_at": "2021-11-28T01:36:43.686000Z",
"spacegroup": 1
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{
"id": "mp-760153",
"created_at": "2022-09-04T14:42:11.740028Z",
"structure_string": "Li3 Mn5 O1 F11\n1.0\n5.363111 -0.040521 0.056332\n-2.644700 1.606997 4.865217\n2.789032 -7.852871 4.888155\nLi Mn O F\n3 5 1 11\ndirect\n0.022580 0.543624 0.498185 Li\n0.516168 0.268857 0.257408 Li\n0.530597 0.816290 0.778829 Li\n0.295868 0.719627 0.149987 Mn\n0.985375 0.008613 0.999140 Mn\n0.311207 0.270530 0.639932 Mn\n0.801751 0.997338 0.410328 Mn\n0.775165 0.505337 0.894976 Mn\n0.611262 0.757750 0.956055 O\n0.091347 0.833291 0.349125 F\n0.209270 0.387277 0.307818 F\n0.232380 0.926635 0.791350 F\n0.381141 0.143994 0.047614 F\n0.388634 0.651264 0.537858 F\n0.095829 0.366848 0.847800 F\n0.891501 0.578943 0.108387 F\n0.598115 0.251184 0.443847 F\n0.714903 0.501649 0.686642 F\n0.704144 0.011078 0.209095 F\n0.892524 0.084274 0.610499 F\n",
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"elements": [
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],
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"density": 3.500972420424029,
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"volume": 246.8749471981663,
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"formula_full": "Li3 Mn5 O1 F11",
"formula_reduced": "Li3Mn5OF11",
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{
"id": "mp-1228606",
"created_at": "2022-09-04T14:45:27.745010Z",
"structure_string": "Ba2 Fe5 Bi1 Pb2 O13\n1.0\n1.987860 13.691962 0.000000\n-1.987860 13.691962 0.000000\n0.000000 0.096159 5.808978\nBa Fe Bi Pb O\n2 5 1 2 13\ndirect\n0.101526 0.101526 0.995336 Ba\n0.898474 0.898474 0.004664 Ba\n0.397995 0.397995 0.506759 Fe\n0.602005 0.602005 0.493241 Fe\n0.500000 0.500000 0.000000 Fe\n0.292685 0.292685 0.013045 Fe\n0.707315 0.707315 0.986955 Fe\n0.000000 0.000000 0.500000 Bi\n0.806428 0.806428 0.502023 Pb\n0.193572 0.193572 0.497977 Pb\n0.449751 0.449751 0.738912 O\n0.550249 0.550249 0.261088 O\n0.550666 0.550666 0.734506 O\n0.449334 0.449334 0.265494 O\n0.890664 0.890664 0.504850 O\n0.109336 0.109336 0.495150 O\n0.663715 0.663715 0.722407 O\n0.336285 0.336285 0.277593 O\n0.220376 0.220376 0.946047 O\n0.779624 0.779624 0.053953 O\n0.337881 0.337881 0.761079 O\n0.662119 0.662119 0.238921 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 23,
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],
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"formula_full": "Ba2 Fe5 Bi1 Pb2 O13",
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"spacegroup": 12
},
{
"id": "mp-756828",
"created_at": "2022-09-04T14:45:38.435316Z",
"structure_string": "Mn6 O5 F7\n1.0\n4.730811 0.000000 0.000000\n0.118352 5.725769 0.000000\n0.162071 0.473040 7.863020\nMn O F\n6 5 7\ndirect\n0.513042 0.510306 0.011224 Mn\n0.550757 0.827003 0.659261 Mn\n0.488119 0.168596 0.334007 Mn\n0.971945 0.332628 0.682651 Mn\n0.986859 0.663463 0.321572 Mn\n0.987924 0.986104 0.989436 Mn\n0.809671 0.041612 0.774543 O\n0.811031 0.706619 0.096248 O\n0.692958 0.527519 0.780484 O\n0.690912 0.878860 0.426564 O\n0.311805 0.463623 0.234613 O\n0.793462 0.362882 0.437237 F\n0.707630 0.200107 0.108812 F\n0.285823 0.139571 0.571523 F\n0.313227 0.805110 0.879921 F\n0.174377 0.624505 0.563617 F\n0.200711 0.971481 0.212024 F\n0.209749 0.290008 0.916262 F\n",
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},
{
"id": "mp-754872",
"created_at": "2022-09-04T14:42:56.861736Z",
"structure_string": "Mn6 O5 F7\n1.0\n3.185198 4.774544 0.000000\n-3.185198 4.774544 0.000000\n0.000000 3.481077 7.102637\nMn O F\n6 5 7\ndirect\n0.338429 0.661571 0.000000 Mn\n0.003036 0.326685 0.834787 Mn\n0.309291 0.690709 0.500000 Mn\n0.013553 0.336965 0.325081 Mn\n0.663035 0.986447 0.674919 Mn\n0.673315 0.996964 0.165213 Mn\n0.305065 0.022451 0.836548 O\n0.013814 0.986186 0.500000 O\n0.699473 0.626214 0.837242 O\n0.373786 0.300527 0.162758 O\n0.977549 0.694935 0.163452 O\n0.628433 0.371567 0.500000 F\n0.562793 0.899746 0.460497 F\n0.228731 0.559898 0.788376 F\n0.895979 0.226637 0.129442 F\n0.773363 0.104021 0.870558 F\n0.440102 0.771269 0.211624 F\n0.100254 0.437207 0.539503 F\n",
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"formula_full": "Mn6 O5 F7",
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{
"id": "mp-1247581",
"created_at": "2022-09-04T14:47:17.194025Z",
"structure_string": "Sr1 Ca7 Ti1 Mn7 O22\n1.0\n7.705230 -0.045003 0.005125\n-0.045003 7.705230 0.005125\n0.004915 0.004915 7.711506\nSr Ca Ti Mn O\n1 7 1 7 22\ndirect\n0.252192 0.252192 0.227899 Sr\n0.254032 0.254032 0.740035 Ca\n0.248578 0.742973 0.242842 Ca\n0.259722 0.747788 0.733507 Ca\n0.742973 0.248578 0.242842 Ca\n0.747788 0.259722 0.733507 Ca\n0.748709 0.748709 0.248524 Ca\n0.749200 0.749200 0.695132 Ca\n0.990417 0.990417 0.978632 Ti\n0.001252 0.001252 0.502584 Mn\n0.994570 0.503586 0.006795 Mn\n0.999599 0.500954 0.496974 Mn\n0.503586 0.994570 0.006795 Mn\n0.500954 0.999599 0.496974 Mn\n0.507592 0.507592 0.987315 Mn\n0.501407 0.501407 0.508630 Mn\n0.957333 0.957333 0.755600 O\n0.031511 0.468397 0.253525 O\n0.962946 0.534961 0.753562 O\n0.468397 0.031511 0.253525 O\n0.534961 0.962946 0.753562 O\n0.539499 0.539499 0.751397 O\n0.246206 0.996340 0.987502 O\n0.249420 0.999115 0.537301 O\n0.255367 0.504479 0.985549 O\n0.252769 0.502556 0.528580 O\n0.754451 0.001207 0.056322 O\n0.754898 0.002935 0.453495 O\n0.743218 0.497196 0.059742 O\n0.745305 0.497319 0.456432 O\n0.996340 0.246206 0.987502 O\n0.999115 0.249420 0.537301 O\n0.001207 0.754451 0.056322 O\n0.002935 0.754898 0.453495 O\n0.504479 0.255367 0.985549 O\n0.502556 0.252769 0.528580 O\n0.497196 0.743218 0.059742 O\n0.497319 0.745305 0.456432 O\n",
"nsites": 38,
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],
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"formula_full": "Sr1 Ca7 Ti1 Mn7 O22",
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{
"id": "mp-1347196",
"created_at": "2022-09-04T14:46:31.145776Z",
"structure_string": "Li3 Mn5 O1 F11\n1.0\n-5.363560 0.000000 0.000000\n2.605522 5.143780 0.000000\n-0.141427 -2.939007 -8.948320\nLi Mn O F\n3 5 1 11\ndirect\n0.520765 0.543624 0.498185 Li\n0.773577 0.268857 0.257409 Li\n0.309427 0.816290 0.778829 Li\n0.445855 0.719627 0.149987 Mn\n0.984515 0.008613 0.999140 Mn\n0.951139 0.270530 0.639932 Mn\n0.212080 0.997338 0.410328 Mn\n0.670141 0.505337 0.894976 Mn\n0.567316 0.757750 0.956055 O\n0.440472 0.833291 0.349125 F\n0.517088 0.387277 0.307818 F\n0.023730 0.926635 0.791350 F\n0.428755 0.143994 0.047614 F\n0.926492 0.651264 0.537858 F\n0.943629 0.366848 0.847800 F\n0.999889 0.578943 0.108387 F\n0.041962 0.251184 0.443847 F\n0.401545 0.501649 0.686642 F\n0.913239 0.011078 0.209095 F\n0.503023 0.084274 0.610499 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.500972298379148,
"density_atomic": 0.08101267273078303,
"volume": 246.87495580429655,
"volume_molar": 7.433578669861265,
"formula_full": "Li3 Mn5 O1 F11",
"formula_reduced": "Li3Mn5OF11",
"formula_anonymous": "AB3C5D11",
"energy": -125.0944984,
"energy_per_atom": -6.25472492,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.9854984,
"band_gap": 1.1663,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0050763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.806000Z",
"spacegroup": 1
},
{
"id": "mp-861713",
"created_at": "2022-09-04T14:41:49.885163Z",
"structure_string": "Mn5 O2 F6\n1.0\n1.605587 7.773612 0.000000\n-1.605587 7.773612 0.000000\n0.000000 6.316825 7.782166\nMn O F\n5 2 6\ndirect\n0.654485 0.654485 0.173009 Mn\n0.143113 0.143113 0.540514 Mn\n0.858109 0.858109 0.450945 Mn\n0.348827 0.348827 0.826211 Mn\n0.171122 0.171122 0.814286 Mn\n0.673459 0.673459 0.661953 O\n0.717526 0.717526 0.908900 O\n0.272404 0.272404 0.090012 F\n0.035084 0.035084 0.266018 F\n0.629980 0.629980 0.411629 F\n0.329982 0.329982 0.346456 F\n0.366862 0.366862 0.589596 F\n0.963146 0.963146 0.738773 F\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.5959463164693997,
"density_atomic": 0.0669200355425058,
"volume": 194.26170196432054,
"volume_molar": 8.999010103894667,
"formula_full": "Mn5 O2 F6",
"formula_reduced": "Mn5(OF3)2",
"formula_anonymous": "A2B5C6",
"energy": -100.54028807,
"energy_per_atom": -7.733868313076924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.05428807,
"band_gap": 0.9232,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0052423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.666000Z",
"spacegroup": 8
},
{
"id": "mp-754023",
"created_at": "2022-09-04T14:40:15.571872Z",
"structure_string": "Li3 Mn5 O1 F11\n1.0\n5.412864 0.032197 -0.027547\n-2.723522 1.556854 4.823458\n2.633126 -7.840047 4.794243\nLi Mn O F\n3 5 1 11\ndirect\n0.139271 0.850510 0.575823 Li\n0.840191 0.128015 0.444081 Li\n0.853661 0.620944 0.924901 Li\n0.122089 0.360280 0.069154 Mn\n0.381517 0.917044 0.175853 Mn\n0.353796 0.378128 0.670342 Mn\n0.643360 0.611506 0.324579 Mn\n0.660766 0.118932 0.829590 Mn\n0.746571 0.228223 0.019909 O\n0.064841 0.532203 0.711457 F\n0.041645 0.020751 0.227175 F\n0.449129 0.871704 0.381801 F\n0.537907 0.615756 0.125901 F\n0.245471 0.270599 0.470089 F\n0.233455 0.780504 0.975866 F\n0.756110 0.721053 0.523999 F\n0.452587 0.394736 0.869023 F\n0.563152 0.130750 0.627688 F\n0.955434 0.479256 0.282305 F\n0.959048 0.969106 0.770464 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5213123507894846,
"density_atomic": 0.08148334255299455,
"volume": 245.4489392969188,
"volume_molar": 7.390640309193702,
"formula_full": "Li3 Mn5 O1 F11",
"formula_reduced": "Li3Mn5OF11",
"formula_anonymous": "AB3C5D11",
"energy": -134.84005385,
"energy_per_atom": -6.7420026925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.73105385,
"band_gap": 2.0535,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 25.0053555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.236000Z",
"spacegroup": 1
}
]
}