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{
"id": "mp-17559",
"created_at": "2022-09-04T14:39:39.187332Z",
"structure_string": "Y8 Ti4 O20\n1.0\n3.718580 0.000000 0.000000\n0.000000 10.447097 0.000000\n0.000000 0.000000 11.351458\nY Ti O\n8 4 20\ndirect\n0.250000 0.136270 0.444267 Y\n0.750000 0.863730 0.555733 Y\n0.250000 0.636270 0.055733 Y\n0.750000 0.363730 0.944267 Y\n0.250000 0.115420 0.776659 Y\n0.750000 0.884580 0.223341 Y\n0.250000 0.615420 0.723341 Y\n0.750000 0.384580 0.276659 Y\n0.250000 0.174170 0.119647 Ti\n0.750000 0.825830 0.880353 Ti\n0.250000 0.674170 0.380353 Ti\n0.750000 0.325830 0.619647 Ti\n0.250000 0.264041 0.616928 O\n0.750000 0.735959 0.383072 O\n0.250000 0.764041 0.883072 O\n0.750000 0.235959 0.116928 O\n0.250000 0.507373 0.345489 O\n0.750000 0.492627 0.654511 O\n0.250000 0.007373 0.154511 O\n0.750000 0.992627 0.845489 O\n0.250000 0.256798 0.270687 O\n0.750000 0.743202 0.729313 O\n0.250000 0.756798 0.229313 O\n0.750000 0.243202 0.770687 O\n0.750000 0.006114 0.394932 O\n0.250000 0.993886 0.605068 O\n0.750000 0.506114 0.105068 O\n0.250000 0.493886 0.894932 O\n0.750000 0.275803 0.457599 O\n0.250000 0.724197 0.542401 O\n0.750000 0.775803 0.042401 O\n0.250000 0.224197 0.957599 O\n",
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"formula_full": "Y8 Ti4 O20",
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"spacegroup": 62
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{
"id": "mp-1110725",
"created_at": "2022-09-04T14:39:36.510785Z",
"structure_string": "Rb3 Tb1 Cl6\n1.0\n0.000000 5.765891 5.765891\n5.765891 0.000000 5.765891\n5.765891 5.765891 0.000000\nRb Tb Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tb\n0.770353 0.229647 0.229647 Cl\n0.229647 0.229647 0.770353 Cl\n0.229647 0.770353 0.770353 Cl\n0.229647 0.770353 0.229647 Cl\n0.770353 0.229647 0.770353 Cl\n0.770353 0.770353 0.229647 Cl\n",
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"density": 2.7202686097768938,
"density_atomic": 0.026083791499195208,
"volume": 383.37984722460845,
"volume_molar": 23.087674045338876,
"formula_full": "Rb3 Tb1 Cl6",
"formula_reduced": "Rb3TbCl6",
"formula_anonymous": "AB3C6",
"energy": -43.13929973,
"energy_per_atom": -4.313929973,
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"band_gap": 4.6827,
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"total_magnetization": 5.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.480000Z",
"spacegroup": 225
},
{
"id": "mp-755409",
"created_at": "2022-09-04T14:39:40.814022Z",
"structure_string": "Li10 Mn4 Cu6 O20\n1.0\n5.052776 -0.074758 -0.054770\n0.776594 7.981936 7.066563\n-1.680085 -2.435454 6.972921\nLi Mn Cu O\n10 4 6 20\ndirect\n0.250109 0.249885 0.250093 Li\n0.750121 0.749884 0.750083 Li\n0.761965 0.448260 0.945636 Li\n0.261965 0.948264 0.445673 Li\n0.738148 0.051628 0.554906 Li\n0.238157 0.551611 0.054891 Li\n0.259303 0.142481 0.646497 Li\n0.759269 0.642492 0.146492 Li\n0.241224 0.357197 0.853725 Li\n0.741245 0.857188 0.353724 Li\n0.264776 0.838350 0.854772 Mn\n0.235554 0.660814 0.644738 Mn\n0.764687 0.338350 0.354738 Mn\n0.735498 0.160827 0.144755 Mn\n0.250605 0.749869 0.250163 Cu\n0.755271 0.943803 0.955342 Cu\n0.746188 0.555470 0.545127 Cu\n0.750527 0.249863 0.750128 Cu\n0.255291 0.443784 0.455347 Cu\n0.246159 0.055497 0.045168 Cu\n0.048659 0.010481 0.825996 O\n0.548628 0.510470 0.325996 O\n0.449391 0.489946 0.675251 O\n0.949420 0.989964 0.175242 O\n0.008146 0.333759 0.595432 O\n0.508141 0.833708 0.095473 O\n0.490839 0.168949 0.902247 O\n0.990965 0.669007 0.402174 O\n0.963900 0.166939 0.379084 O\n0.463927 0.666934 0.879084 O\n0.536105 0.332787 0.121158 O\n0.036138 0.832776 0.621164 O\n0.952457 0.263604 0.981782 O\n0.452524 0.763591 0.481776 O\n0.549258 0.235544 0.518873 O\n0.049314 0.735555 0.018910 O\n0.009060 0.439930 0.222962 O\n0.509075 0.939931 0.722939 O\n0.488962 0.060314 0.276228 O\n0.989026 0.560297 0.776231 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Mn-O",
"density": 4.458887836535452,
"density_atomic": 0.10844644754421923,
"volume": 368.8456459921376,
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"formula_full": "Li10 Mn4 Cu6 O20",
"formula_reduced": "Li5Mn2Cu3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -248.89237217,
"energy_per_atom": -6.2223093042499995,
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"energy_uncorrected": -228.48037217,
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"updated_at": "2021-11-28T01:34:24.479000Z",
"spacegroup": 2
},
{
"id": "mp-5841",
"created_at": "2022-09-04T14:39:32.055951Z",
"structure_string": "Rb1 Cu1 C2\n1.0\n4.541337 0.000000 0.000000\n0.000000 4.541337 0.000000\n0.000000 0.000000 4.944914\nRb Cu C\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.626935 C\n0.000000 0.000000 0.373065 C\n",
"nsites": 4,
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"elements": [
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"Cu",
"C"
],
"chemical_system": "C-Cu-Rb",
"density": 2.817457359839984,
"density_atomic": 0.03922236588189647,
"volume": 101.98262929993842,
"volume_molar": 15.353843717978236,
"formula_full": "Rb1 Cu1 C2",
"formula_reduced": "RbCuC2",
"formula_anonymous": "ABC2",
"energy": -22.40437708,
"energy_per_atom": -5.60109427,
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"is_stable": null,
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"band_gap": 1.8861,
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"updated_at": "2021-11-28T01:34:24.478000Z",
"spacegroup": 123
},
{
"id": "mp-1094626",
"created_at": "2022-09-04T14:39:44.387747Z",
"structure_string": "Mg5 Ga1\n1.0\n1.562921 -8.214925 0.000000\n1.562921 8.214925 0.000000\n0.000000 0.000000 5.052877\nMg Ga\n5 1\ndirect\n0.000329 0.999671 0.500000 Mg\n0.331931 0.668069 0.500000 Mg\n0.667837 0.332163 0.500000 Mg\n0.113267 0.886733 0.000000 Mg\n0.442532 0.557468 0.000000 Mg\n0.777437 0.222563 0.000000 Ga\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Ga-Mg",
"density": 2.4475786040461616,
"density_atomic": 0.04624256320533758,
"volume": 129.75059304903422,
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"formula_full": "Mg5 Ga1",
"formula_reduced": "Mg5Ga",
"formula_anonymous": "AB5",
"energy": -11.1925697,
"energy_per_atom": -1.8654282833333333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:24.476000Z",
"spacegroup": 38
},
{
"id": "mp-998970",
"created_at": "2022-09-04T14:39:16.675361Z",
"structure_string": "Ti1 Fe2 Sb1\n1.0\n3.022760 3.022760 0.000000\n3.022760 0.000000 -3.022760\n0.000000 3.022760 -3.022760\nTi Fe Sb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 Fe\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 4,
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"density": 8.456761436812515,
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"volume": 55.23838789696114,
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"formula_full": "Ti1 Fe2 Sb1",
"formula_reduced": "TiFe2Sb",
"formula_anonymous": "ABC2",
"energy": -30.1505307,
"energy_per_atom": -7.537632675,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:24.475000Z",
"spacegroup": 225
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{
"id": "mp-1110735",
"created_at": "2022-09-04T14:39:38.823596Z",
"structure_string": "Rb3 As1 Br6\n1.0\n0.000000 5.911965 5.911965\n5.911965 0.000000 5.911965\n5.911965 5.911965 0.000000\nRb As Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 As\n0.774625 0.225375 0.225375 Br\n0.225375 0.225375 0.774625 Br\n0.225375 0.774625 0.774625 Br\n0.225375 0.774625 0.225375 Br\n0.774625 0.225375 0.774625 Br\n0.774625 0.774625 0.225375 Br\n",
"nsites": 10,
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"elements": [
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"density": 3.2576915445265517,
"density_atomic": 0.024197719689546773,
"volume": 413.26208123321317,
"volume_molar": 24.887224239569637,
"formula_full": "Rb3 As1 Br6",
"formula_reduced": "Rb3AsBr6",
"formula_anonymous": "AB3C6",
"energy": -32.62643306,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:24.472000Z",
"spacegroup": 225
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{
"id": "mp-1184699",
"created_at": "2022-09-04T14:39:25.813799Z",
"structure_string": "Ho2 Cu1 Ir1\n1.0\n0.000000 3.429946 3.429946\n3.429946 0.000000 3.429946\n3.429946 3.429946 0.000000\nHo Cu Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ir\n",
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"formula_full": "Ho2 Cu1 Ir1",
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{
"id": "mp-1282794",
"created_at": "2022-09-04T14:39:33.132144Z",
"structure_string": "Ca2 Fe3 O8\n1.0\n4.853643 0.017656 -1.482974\n-0.891013 5.296023 -2.852273\n0.016837 -0.075597 6.334171\nCa Fe O\n2 3 8\ndirect\n0.659938 0.722051 0.444129 Ca\n0.340072 0.277948 0.555872 Ca\n0.500043 0.000017 0.000031 Fe\n0.999964 0.738532 0.000006 Fe\n0.999982 0.261436 0.999922 Fe\n0.019961 0.387495 0.774961 O\n0.980026 0.612488 0.224998 O\n0.097072 0.901732 0.803466 O\n0.902948 0.098278 0.196558 O\n0.403024 0.318530 0.205625 O\n0.403009 0.887068 0.205639 O\n0.596991 0.112915 0.794393 O\n0.596969 0.681508 0.794398 O\n",
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"density": 3.8531459915632142,
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"volume": 161.90448356964782,
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"formula_full": "Ca2 Fe3 O8",
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"spacegroup": 12
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{
"id": "mp-1201138",
"created_at": "2022-09-04T14:39:12.723561Z",
"structure_string": "Na4 Mg2 S4 O24\n1.0\n-0.590614 0.000000 -4.955938\n0.000000 -8.573989 0.000000\n-12.193746 0.000000 0.421704\nNa Mg S O\n4 2 4 24\ndirect\n0.663567 0.609053 0.117149 Na\n0.336433 0.109053 0.382851 Na\n0.336433 0.390947 0.882851 Na\n0.663567 0.890947 0.617149 Na\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.536307 0.711015 0.408466 S\n0.463693 0.211015 0.091534 S\n0.463693 0.288985 0.591534 S\n0.536307 0.788985 0.908466 S\n0.646687 0.641351 0.304314 O\n0.353313 0.141351 0.195686 O\n0.353313 0.358649 0.695686 O\n0.646687 0.858649 0.804314 O\n0.690998 0.652883 0.502425 O\n0.309002 0.152883 0.997575 O\n0.309002 0.347117 0.497575 O\n0.690998 0.847117 0.002425 O\n0.557869 0.883248 0.409192 O\n0.442131 0.383248 0.090808 O\n0.442131 0.116752 0.590808 O\n0.557869 0.616752 0.909192 O\n0.247295 0.666278 0.432449 O\n0.752705 0.166278 0.067551 O\n0.752705 0.333722 0.567551 O\n0.247295 0.833722 0.932449 O\n0.902815 0.355094 0.243432 O\n0.097185 0.855094 0.256568 O\n0.097185 0.644906 0.756568 O\n0.902815 0.144906 0.743432 O\n0.096990 0.810231 0.160487 O\n0.903010 0.310231 0.339513 O\n0.903010 0.189769 0.839513 O\n0.096990 0.689769 0.660487 O\n",
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"density": 2.0835639689010947,
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"volume": 520.2740548346864,
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"formula_full": "Na4 Mg2 S4 O24",
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{
"id": "mp-1215159",
"created_at": "2022-09-04T14:39:22.215865Z",
"structure_string": "Ba12 Na4 Mn16 Si24 O92\n1.0\n0.000000 0.000000 -7.115766\n0.000000 -12.694901 -0.000000\n-23.197250 0.000000 0.000000\nBa Na Mn Si O\n12 4 16 24 92\ndirect\n0.987413 0.489314 0.798385 Ba\n0.012587 0.510686 0.201615 Ba\n0.487413 0.510686 0.701615 Ba\n0.012587 0.989314 0.201615 Ba\n0.512587 0.489314 0.298385 Ba\n0.987413 0.010686 0.798385 Ba\n0.512587 0.010686 0.298385 Ba\n0.487413 0.989314 0.701615 Ba\n0.978691 0.750000 0.501827 Ba\n0.021309 0.250000 0.498173 Ba\n0.478691 0.250000 0.998173 Ba\n0.521309 0.750000 0.001827 Ba\n0.107067 0.750000 0.908869 Na\n0.892933 0.250000 0.091131 Na\n0.607067 0.250000 0.591131 Na\n0.392933 0.750000 0.408869 Na\n0.991334 0.886347 0.659207 Mn\n0.008666 0.113653 0.340793 Mn\n0.491334 0.113653 0.840793 Mn\n0.008666 0.386347 0.340793 Mn\n0.508666 0.886347 0.159207 Mn\n0.991334 0.613653 0.659207 Mn\n0.508666 0.613653 0.159207 Mn\n0.491334 0.386347 0.840793 Mn\n0.506436 0.871206 0.848979 Mn\n0.493564 0.128794 0.151021 Mn\n0.006436 0.128794 0.651021 Mn\n0.493564 0.371206 0.151021 Mn\n0.993564 0.871206 0.348979 Mn\n0.506436 0.628794 0.848979 Mn\n0.993564 0.628794 0.348979 Mn\n0.006436 0.371206 0.651021 Mn\n0.777854 0.750000 0.761753 Si\n0.222146 0.250000 0.238247 Si\n0.277854 0.250000 0.738247 Si\n0.722146 0.750000 0.261753 Si\n0.801291 0.473059 0.935813 Si\n0.198709 0.526941 0.064186 Si\n0.301291 0.526941 0.564187 Si\n0.198709 0.973059 0.064186 Si\n0.698709 0.473059 0.435814 Si\n0.801291 0.026941 0.935813 Si\n0.698709 0.026941 0.435814 Si\n0.301291 0.973059 0.564187 Si\n0.748620 0.993294 0.562600 Si\n0.251380 0.006706 0.437400 Si\n0.248620 0.006706 0.937400 Si\n0.251380 0.493294 0.437400 Si\n0.751380 0.993294 0.062600 Si\n0.748620 0.506706 0.562600 Si\n0.751380 0.506706 0.062600 Si\n0.248620 0.493294 0.937400 Si\n0.176496 0.750000 0.760751 Si\n0.823504 0.250000 0.239249 Si\n0.676496 0.250000 0.739249 Si\n0.323504 0.750000 0.260751 Si\n0.668405 0.859455 0.776276 O\n0.331595 0.140545 0.223724 O\n0.168405 0.140545 0.723724 O\n0.331595 0.359455 0.223724 O\n0.831595 0.859455 0.276276 O\n0.668405 0.640545 0.776276 O\n0.831595 0.640545 0.276276 O\n0.168405 0.359455 0.723724 O\n0.476988 0.993605 0.419912 O\n0.523012 0.006395 0.580088 O\n0.976988 0.006395 0.080088 O\n0.523012 0.493605 0.580088 O\n0.023012 0.993605 0.919912 O\n0.476988 0.506395 0.419912 O\n0.023012 0.506395 0.919912 O\n0.976988 0.493605 0.080088 O\n0.337141 0.750000 0.811490 O\n0.662859 0.250000 0.188510 O\n0.837141 0.250000 0.688510 O\n0.162859 0.750000 0.311490 O\n0.677692 0.358121 0.778958 O\n0.322308 0.641879 0.221042 O\n0.177692 0.641879 0.721042 O\n0.322308 0.858121 0.221042 O\n0.822308 0.358121 0.278958 O\n0.677692 0.141879 0.778958 O\n0.822308 0.141879 0.278958 O\n0.177692 0.858121 0.721042 O\n0.876378 0.487645 0.688871 O\n0.123621 0.512355 0.311129 O\n0.376379 0.512355 0.811129 O\n0.123621 0.987645 0.311129 O\n0.623622 0.487645 0.188871 O\n0.876378 0.012355 0.688871 O\n0.623622 0.012355 0.188871 O\n0.376379 0.987645 0.811129 O\n0.344472 0.893692 0.920190 O\n0.655528 0.106308 0.079810 O\n0.844472 0.106308 0.579810 O\n0.655528 0.393692 0.079810 O\n0.155528 0.893692 0.420190 O\n0.344472 0.606308 0.920190 O\n0.155528 0.606308 0.420190 O\n0.844472 0.393692 0.579810 O\n0.021209 0.750000 0.007985 O\n0.978791 0.250000 0.992015 O\n0.521209 0.250000 0.492015 O\n0.478791 0.750000 0.507985 O\n0.738767 0.958424 0.993697 O\n0.261233 0.041576 0.006303 O\n0.238767 0.041576 0.506303 O\n0.261233 0.458424 0.006303 O\n0.761233 0.958424 0.493697 O\n0.738767 0.541576 0.993697 O\n0.761233 0.541576 0.493697 O\n0.238767 0.458424 0.506303 O\n0.685956 0.991020 0.877295 O\n0.314044 0.008980 0.122705 O\n0.185956 0.008980 0.622705 O\n0.314044 0.491020 0.122705 O\n0.814044 0.991020 0.377295 O\n0.685956 0.508980 0.877295 O\n0.814044 0.508980 0.377295 O\n0.185956 0.491020 0.622705 O\n0.620941 0.750000 0.883283 O\n0.379059 0.250000 0.116717 O\n0.120941 0.250000 0.616717 O\n0.879059 0.750000 0.383283 O\n0.978973 0.750000 0.800523 O\n0.021027 0.250000 0.199477 O\n0.478973 0.250000 0.699477 O\n0.521027 0.750000 0.300523 O\n0.839804 0.888742 0.593387 O\n0.160196 0.111258 0.406613 O\n0.339804 0.111258 0.906613 O\n0.160196 0.388742 0.406613 O\n0.660196 0.888742 0.093387 O\n0.839804 0.611258 0.593387 O\n0.660196 0.611258 0.093387 O\n0.339804 0.388742 0.906613 O\n0.848528 0.750000 0.693110 O\n0.151472 0.250000 0.306890 O\n0.348528 0.250000 0.806890 O\n0.651472 0.750000 0.193110 O\n0.761212 0.350792 0.944790 O\n0.238788 0.649208 0.055210 O\n0.261212 0.649208 0.555210 O\n0.238788 0.850792 0.055210 O\n0.738788 0.350792 0.444790 O\n0.761212 0.149208 0.944790 O\n0.738788 0.149208 0.444790 O\n0.261212 0.850792 0.555210 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
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"Na",
"Mn",
"Si",
"O"
],
"chemical_system": "Ba-Mn-Na-O-Si",
"density": 3.7758468376972614,
"density_atomic": 0.0706275654089688,
"volume": 2095.499103544151,
"volume_molar": 8.52661524594371,
"formula_full": "Ba12 Na4 Mn16 Si24 O92",
"formula_reduced": "Ba3NaMn4Si6O23",
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"energy_uncorrected": -1069.84919057,
"band_gap": 0.1162999999999998,
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"total_magnetization": 68.0000028,
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"updated_at": "2021-11-28T01:34:24.466000Z",
"spacegroup": 62
},
{
"id": "mp-1076206",
"created_at": "2022-09-04T14:39:06.457431Z",
"structure_string": "K16 Na16 Nb8 W24 O80\n1.0\n0.031995 0.018796 11.584984\n11.741869 0.051400 0.033047\n-5.818569 15.535045 -5.783990\nK Na Nb W O\n16 16 8 24 80\ndirect\n0.300889 0.064127 0.111358 K\n0.302379 0.559066 0.111077 K\n0.803027 0.059869 0.113311 K\n0.801575 0.556549 0.107985 K\n0.199288 0.937181 0.389372 K\n0.191480 0.929424 0.879386 K\n0.699157 0.441195 0.394762 K\n0.687774 0.420610 0.878506 K\n0.697231 0.934803 0.389940 K\n0.053430 0.298459 0.110105 K\n0.053622 0.793918 0.109453 K\n0.549232 0.295930 0.109906 K\n0.554018 0.796379 0.109473 K\n0.449559 0.709353 0.392177 K\n0.441741 0.705037 0.882767 K\n0.939842 0.702293 0.877262 K\n0.302239 0.073935 0.600853 Na\n0.304584 0.566298 0.601987 Na\n0.806205 0.059429 0.598644 Na\n0.812474 0.567406 0.604009 Na\n0.198774 0.443241 0.402019 Na\n0.200546 0.434083 0.899066 Na\n0.701329 0.936108 0.898372 Na\n0.052648 0.282682 0.596220 Na\n0.064564 0.789214 0.603216 Na\n0.558212 0.282702 0.601734 Na\n0.556693 0.785264 0.600872 Na\n0.447050 0.211476 0.403948 Na\n0.446790 0.217366 0.896435 Na\n0.946323 0.214526 0.401419 Na\n0.954485 0.213474 0.899708 Na\n0.947241 0.714064 0.402363 Na\n0.107828 0.095340 0.744085 Nb\n0.124653 0.573482 0.743574 Nb\n0.577019 0.068889 0.746738 Nb\n0.597862 0.581281 0.741874 Nb\n0.322619 0.414997 0.744734 Nb\n0.376171 0.921351 0.744855 Nb\n0.864726 0.397996 0.742332 Nb\n0.840785 0.921335 0.747227 Nb\n0.001033 0.999098 0.996390 W\n0.013301 0.003150 0.503716 W\n0.000224 0.495469 0.994829 W\n0.014310 0.504102 0.504485 W\n0.501167 0.997592 0.996011 W\n0.511391 0.005466 0.508349 W\n0.499709 0.498242 0.994251 W\n0.513825 0.502385 0.507077 W\n0.251806 0.248466 0.995102 W\n0.261359 0.256925 0.505791 W\n0.248408 0.745469 0.993452 W\n0.264574 0.752971 0.505859 W\n0.748489 0.242918 0.993563 W\n0.764171 0.251913 0.506090 W\n0.749725 0.745100 0.992798 W\n0.765121 0.755310 0.508400 W\n0.105012 0.106902 0.259161 W\n0.093288 0.611472 0.256858 W\n0.602511 0.100913 0.257468 W\n0.601567 0.605313 0.251979 W\n0.343349 0.400111 0.257677 W\n0.364066 0.895390 0.249644 W\n0.854242 0.401888 0.252234 W\n0.865239 0.893731 0.249618 W\n0.126629 0.126033 0.489412 O\n0.117189 0.119396 0.980957 O\n0.129685 0.621800 0.490071 O\n0.118250 0.612367 0.978953 O\n0.631287 0.128434 0.499455 O\n0.619958 0.113987 0.983495 O\n0.633614 0.625273 0.498901 O\n0.618946 0.615670 0.980917 O\n0.127101 0.373424 0.997911 O\n0.146812 0.389848 0.521262 O\n0.126734 0.874190 0.999622 O\n0.148511 0.888390 0.524111 O\n0.623377 0.369675 0.997468 O\n0.650518 0.388697 0.528228 O\n0.629518 0.875082 0.000275 O\n0.647630 0.888362 0.525390 O\n0.382492 0.128424 0.498404 O\n0.370501 0.117675 0.980452 O\n0.380004 0.617808 0.495211 O\n0.368196 0.616556 0.985098 O\n0.880903 0.120838 0.490240 O\n0.868277 0.114440 0.980757 O\n0.886539 0.626792 0.499807 O\n0.868979 0.614403 0.981768 O\n0.377216 0.376074 0.000007 O\n0.400827 0.388169 0.528229 O\n0.377114 0.876508 0.002281 O\n0.397867 0.888469 0.526158 O\n0.876136 0.369786 0.997822 O\n0.899335 0.385917 0.524058 O\n0.875336 0.875893 0.999942 O\n0.900274 0.889335 0.526782 O\n0.065506 0.079963 0.134219 O\n0.086578 0.118137 0.640782 O\n0.069040 0.569263 0.132526 O\n0.096678 0.610463 0.643471 O\n0.564494 0.077371 0.133735 O\n0.574441 0.097372 0.646069 O\n0.574675 0.579721 0.130562 O\n0.585685 0.615847 0.644111 O\n0.444584 0.396951 0.371332 O\n0.420996 0.414873 0.854278 O\n0.443224 0.927632 0.373011 O\n0.442552 0.911019 0.854155 O\n0.950286 0.400066 0.368570 O\n0.935780 0.395823 0.855018 O\n0.942733 0.902255 0.370326 O\n0.931180 0.914781 0.855659 O\n0.316340 0.304807 0.134837 O\n0.316084 0.291804 0.642459 O\n0.312973 0.798764 0.130836 O\n0.341576 0.785158 0.644058 O\n0.824057 0.297106 0.134256 O\n0.841274 0.267152 0.641571 O\n0.818424 0.795143 0.130836 O\n0.833885 0.792578 0.647329 O\n0.204306 0.225760 0.369180 O\n0.189954 0.209984 0.853401 O\n0.204888 0.709056 0.371831 O\n0.188060 0.693773 0.852376 O\n0.703437 0.211568 0.370257 O\n0.671488 0.182230 0.854191 O\n0.704591 0.702276 0.371493 O\n0.678929 0.699009 0.850546 O\n0.451606 0.072591 0.273242 O\n0.405383 0.093427 0.746970 O\n0.453757 0.531584 0.253980 O\n0.431540 0.541291 0.734063 O\n0.956818 0.066418 0.276902 O\n0.946869 0.051115 0.744275 O\n0.943359 0.564298 0.271525 O\n0.946491 0.533284 0.732614 O\n0.189867 0.449470 0.266613 O\n0.150551 0.402648 0.745444 O\n0.205388 0.964018 0.245830 O\n0.195391 0.956800 0.735020 O\n0.695985 0.452257 0.250925 O\n0.700250 0.450254 0.734704 O\n0.709444 0.962692 0.247040 O\n0.670895 0.922003 0.746202 O\n",
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"elements": [
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"O"
],
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"density_atomic": 0.06799078574053675,
"volume": 2117.934046968159,
"volume_molar": 8.857289549471322,
"formula_full": "K16 Na16 Nb8 W24 O80",
"formula_reduced": "K2Na2NbW3O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1117.00727811,
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"updated_at": "2021-11-28T01:34:24.465000Z",
"spacegroup": 1
}
]
}