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{
"id": "mp-1212339",
"created_at": "2022-09-04T14:48:10.067768Z",
"structure_string": "Mn4 H48 C16 N72 O16\n1.0\n7.534295 0.000000 0.000000\n0.000000 14.815958 0.000000\n0.000000 0.000000 15.116364\nMn H C N O\n4 48 16 72 16\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.161064 0.671972 0.749175 H\n0.838936 0.328028 0.250825 H\n0.338936 0.171972 0.250825 H\n0.838936 0.828028 0.249175 H\n0.661064 0.828028 0.749175 H\n0.161064 0.171972 0.750825 H\n0.661064 0.328028 0.750825 H\n0.338936 0.671972 0.249175 H\n0.067783 0.823069 0.666046 H\n0.932217 0.176931 0.333954 H\n0.432217 0.323069 0.333954 H\n0.932217 0.676931 0.166046 H\n0.567783 0.676931 0.666046 H\n0.067783 0.323069 0.833954 H\n0.567783 0.176931 0.833954 H\n0.432217 0.823069 0.166046 H\n0.231063 0.769722 0.864924 H\n0.768937 0.230278 0.135076 H\n0.268937 0.269722 0.135076 H\n0.768937 0.730278 0.364924 H\n0.731063 0.730278 0.864924 H\n0.231063 0.269722 0.635076 H\n0.731063 0.230278 0.635076 H\n0.268937 0.769722 0.364924 H\n0.383627 0.697841 0.845460 H\n0.616373 0.302159 0.154540 H\n0.116373 0.197841 0.154540 H\n0.616373 0.802159 0.345460 H\n0.883627 0.802159 0.845460 H\n0.383627 0.197841 0.654540 H\n0.883627 0.302159 0.654540 H\n0.116373 0.697841 0.345460 H\n0.143250 0.574686 0.987657 H\n0.856750 0.425314 0.012343 H\n0.356750 0.074686 0.012343 H\n0.856750 0.925314 0.487657 H\n0.643250 0.925314 0.987657 H\n0.143250 0.074686 0.512343 H\n0.643250 0.425314 0.512343 H\n0.356750 0.574686 0.487657 H\n0.179695 0.522534 0.897351 H\n0.820305 0.477466 0.102649 H\n0.320305 0.022534 0.102649 H\n0.820305 0.977466 0.397351 H\n0.679695 0.977466 0.897351 H\n0.179695 0.022534 0.602649 H\n0.679695 0.477466 0.602649 H\n0.320305 0.522534 0.397351 H\n0.099710 0.541887 0.705968 C\n0.900290 0.458113 0.294032 C\n0.400290 0.041887 0.294032 C\n0.900290 0.958113 0.205968 C\n0.599710 0.958113 0.705968 C\n0.099710 0.041887 0.794032 C\n0.599710 0.458113 0.794032 C\n0.400290 0.541887 0.205968 C\n0.043811 0.679755 0.625221 C\n0.956189 0.320245 0.374779 C\n0.456189 0.179755 0.374779 C\n0.956189 0.820245 0.125221 C\n0.543811 0.820245 0.625221 C\n0.043811 0.179755 0.874779 C\n0.543811 0.320245 0.874779 C\n0.456189 0.679755 0.125221 C\n0.481404 0.854273 0.548838 N\n0.518596 0.145727 0.451162 N\n0.018596 0.354273 0.451162 N\n0.518596 0.645727 0.048838 N\n0.981404 0.645727 0.548838 N\n0.481404 0.354273 0.951162 N\n0.981404 0.145727 0.951162 N\n0.018596 0.854273 0.048838 N\n0.068485 0.782041 0.998937 N\n0.931515 0.217959 0.001063 N\n0.431515 0.282041 0.001063 N\n0.931515 0.717959 0.498937 N\n0.568485 0.717959 0.998937 N\n0.068485 0.282041 0.501063 N\n0.568485 0.217959 0.501063 N\n0.431515 0.782041 0.498937 N\n0.067748 0.900483 0.818470 N\n0.932252 0.099517 0.181530 N\n0.432252 0.400483 0.181530 N\n0.932252 0.599517 0.318470 N\n0.567748 0.599517 0.818470 N\n0.067748 0.400483 0.681530 N\n0.567748 0.099517 0.681530 N\n0.432252 0.900483 0.318470 N\n0.033028 0.770677 0.620214 N\n0.966972 0.229323 0.379786 N\n0.466972 0.270677 0.379786 N\n0.966972 0.729323 0.120214 N\n0.533028 0.729323 0.620214 N\n0.033028 0.270677 0.879786 N\n0.533028 0.229323 0.879786 N\n0.466972 0.770677 0.120214 N\n0.067859 0.981614 0.858790 N\n0.932141 0.018386 0.141210 N\n0.432141 0.481614 0.141210 N\n0.932141 0.518386 0.358790 N\n0.567859 0.518386 0.858790 N\n0.067859 0.481614 0.641210 N\n0.567859 0.018386 0.641210 N\n0.432141 0.981614 0.358790 N\n0.101102 0.912170 0.734293 N\n0.898898 0.087830 0.265707 N\n0.398898 0.412170 0.265707 N\n0.898898 0.587830 0.234293 N\n0.601102 0.587830 0.734293 N\n0.101102 0.412170 0.765707 N\n0.601102 0.087830 0.765707 N\n0.398898 0.912170 0.234293 N\n0.461981 0.707411 0.540738 N\n0.538019 0.292589 0.459262 N\n0.038019 0.207411 0.459262 N\n0.538019 0.792589 0.040738 N\n0.961981 0.792589 0.540738 N\n0.461981 0.207411 0.959262 N\n0.961981 0.292589 0.959262 N\n0.038019 0.707411 0.040738 N\n0.122156 0.500352 0.784305 N\n0.877844 0.499648 0.215695 N\n0.377844 0.000352 0.215695 N\n0.877844 0.999648 0.284305 N\n0.622156 0.999648 0.784305 N\n0.122156 0.000352 0.715695 N\n0.622156 0.499648 0.715695 N\n0.377844 0.500352 0.284305 N\n0.106143 0.634378 0.696705 N\n0.893857 0.365622 0.303295 N\n0.393857 0.134378 0.303295 N\n0.893857 0.865622 0.196705 N\n0.606143 0.865622 0.696705 N\n0.106143 0.134378 0.803295 N\n0.606143 0.365622 0.803295 N\n0.393857 0.634378 0.196705 N\n0.215761 0.527036 0.961020 O\n0.784239 0.472964 0.038980 O\n0.284239 0.027036 0.038980 O\n0.784239 0.972964 0.461020 O\n0.715761 0.972964 0.961020 O\n0.215761 0.027036 0.538980 O\n0.715761 0.472964 0.538980 O\n0.284239 0.527036 0.461020 O\n0.287174 0.733214 0.818717 O\n0.712826 0.266786 0.181283 O\n0.212826 0.233214 0.181283 O\n0.712826 0.766786 0.318717 O\n0.787174 0.766786 0.818717 O\n0.287174 0.233214 0.681283 O\n0.787174 0.266786 0.681283 O\n0.212826 0.733214 0.318717 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O",
"density": 1.6973149056958519,
"density_atomic": 0.09244957059847107,
"volume": 1687.4064313131587,
"volume_molar": 6.513973749164816,
"formula_full": "Mn4 H48 C16 N72 O16",
"formula_reduced": "MnH12C4(N9O2)2",
"formula_anonymous": "AB4C4D12E18",
"energy": -1097.54798736,
"energy_per_atom": -7.035564021538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"band_gap": 3.4449,
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"is_magnetic": true,
"total_magnetization": 20.1451564,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.096000Z",
"spacegroup": 61
},
{
"id": "mp-605665",
"created_at": "2022-09-04T14:43:57.615254Z",
"structure_string": "H96 Ru4 C32 S16 Cl8\n1.0\n8.568968 0.000000 0.000000\n0.000000 14.328644 0.000000\n0.000000 0.000000 15.019503\nH Ru C S Cl\n96 4 32 16 8\ndirect\n0.963275 0.708763 0.100200 H\n0.333865 0.407841 0.374016 H\n0.720826 0.710442 0.652643 H\n0.582712 0.696012 0.860477 H\n0.665762 0.386613 0.193636 H\n0.115872 0.950785 0.581594 H\n0.899390 0.997763 0.309495 H\n0.508170 0.136738 0.296707 H\n0.803501 0.616048 0.247266 H\n0.633162 0.073931 0.906286 H\n0.615872 0.950785 0.918406 H\n0.600610 0.497763 0.309495 H\n0.220826 0.789558 0.347357 H\n0.680386 0.330997 0.856571 H\n0.303501 0.616048 0.252734 H\n0.819614 0.830997 0.856571 H\n0.463275 0.708763 0.399800 H\n0.991830 0.863262 0.796707 H\n0.384128 0.049215 0.081594 H\n0.536725 0.291237 0.600200 H\n0.866838 0.573931 0.906286 H\n0.779174 0.289558 0.152643 H\n0.833865 0.407841 0.125984 H\n0.082712 0.803988 0.139523 H\n0.884128 0.450785 0.918406 H\n0.633162 0.426069 0.406286 H\n0.866838 0.926069 0.406286 H\n0.220826 0.710442 0.847357 H\n0.917288 0.303988 0.360477 H\n0.166135 0.907841 0.374016 H\n0.133162 0.426069 0.093714 H\n0.389488 0.241013 0.528937 H\n0.803501 0.883952 0.747266 H\n0.917288 0.196012 0.860477 H\n0.384128 0.450785 0.581594 H\n0.100610 0.497763 0.190505 H\n0.666135 0.592159 0.625984 H\n0.720826 0.789558 0.152643 H\n0.463275 0.791237 0.899800 H\n0.417288 0.196012 0.639523 H\n0.366838 0.573931 0.593714 H\n0.991830 0.636738 0.296707 H\n0.303501 0.883952 0.752734 H\n0.319614 0.830997 0.643429 H\n0.491830 0.636738 0.203293 H\n0.899390 0.502237 0.809495 H\n0.417288 0.303988 0.139523 H\n0.279174 0.289558 0.347357 H\n0.334238 0.613387 0.806364 H\n0.008170 0.363262 0.703293 H\n0.389488 0.258987 0.028937 H\n0.333865 0.092159 0.874016 H\n0.600610 0.002237 0.809495 H\n0.399390 0.997763 0.190505 H\n0.884128 0.049215 0.418406 H\n0.779174 0.210442 0.652643 H\n0.166135 0.592159 0.874016 H\n0.491830 0.863262 0.703293 H\n0.399390 0.502237 0.690505 H\n0.665762 0.113387 0.693636 H\n0.196499 0.116048 0.252734 H\n0.610512 0.741013 0.971063 H\n0.680386 0.169003 0.356571 H\n0.819614 0.669003 0.356571 H\n0.082712 0.696012 0.639523 H\n0.666135 0.907841 0.125984 H\n0.334238 0.886613 0.306364 H\n0.889488 0.241013 0.971063 H\n0.963275 0.791237 0.600200 H\n0.036725 0.291237 0.899800 H\n0.366838 0.926069 0.093714 H\n0.110512 0.741013 0.528937 H\n0.008170 0.136738 0.203293 H\n0.165762 0.386613 0.306364 H\n0.536725 0.208763 0.100200 H\n0.834238 0.886613 0.193636 H\n0.165762 0.113387 0.806364 H\n0.196499 0.383952 0.752734 H\n0.279174 0.210442 0.847357 H\n0.615872 0.549215 0.418406 H\n0.110512 0.758987 0.028937 H\n0.508170 0.363262 0.796707 H\n0.610512 0.758987 0.471063 H\n0.696499 0.116048 0.247266 H\n0.582712 0.803988 0.360477 H\n0.834238 0.613387 0.693636 H\n0.036725 0.208763 0.399800 H\n0.180386 0.169003 0.143429 H\n0.833865 0.092159 0.625984 H\n0.115872 0.549215 0.081594 H\n0.180386 0.330997 0.643429 H\n0.889488 0.258987 0.471063 H\n0.696499 0.383952 0.747266 H\n0.100610 0.002237 0.690505 H\n0.319614 0.669003 0.143429 H\n0.133162 0.073931 0.593714 H\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.763413 0.639800 0.638209 C\n0.736587 0.360200 0.138209 C\n0.024522 0.772892 0.081629 C\n0.629854 0.381565 0.809928 C\n0.657971 0.493405 0.374847 C\n0.975478 0.227108 0.918371 C\n0.870146 0.881565 0.809928 C\n0.736587 0.139800 0.638209 C\n0.524522 0.727108 0.918371 C\n0.524522 0.772892 0.418371 C\n0.236587 0.139800 0.861791 C\n0.475478 0.272892 0.081629 C\n0.842029 0.993405 0.374847 C\n0.370146 0.618435 0.190072 C\n0.370146 0.881565 0.690072 C\n0.129854 0.118435 0.190072 C\n0.236587 0.360200 0.361791 C\n0.157971 0.006595 0.625153 C\n0.263413 0.639800 0.861791 C\n0.475478 0.227108 0.581629 C\n0.629854 0.118435 0.309928 C\n0.024522 0.727108 0.581629 C\n0.263413 0.860200 0.361791 C\n0.342029 0.506595 0.625153 C\n0.975478 0.272892 0.418371 C\n0.657971 0.006595 0.874847 C\n0.763413 0.860200 0.138209 C\n0.842029 0.506595 0.874847 C\n0.157971 0.493405 0.125153 C\n0.129854 0.381565 0.690072 C\n0.870146 0.618435 0.309928 C\n0.342029 0.993405 0.125153 C\n0.867485 0.503267 0.360426 S\n0.132515 0.003267 0.139574 S\n0.367485 0.996733 0.639574 S\n0.132515 0.496733 0.639574 S\n0.117523 0.354769 0.461410 S\n0.367485 0.503267 0.139574 S\n0.382477 0.854769 0.461410 S\n0.117523 0.145231 0.961410 S\n0.382477 0.645231 0.961410 S\n0.632515 0.496733 0.860426 S\n0.617523 0.354769 0.038590 S\n0.882477 0.645231 0.538590 S\n0.867485 0.996733 0.860426 S\n0.632515 0.003267 0.360426 S\n0.617523 0.145231 0.538590 S\n0.882477 0.854769 0.038590 S\n0.288009 0.085503 0.427064 Cl\n0.288009 0.414497 0.927064 Cl\n0.211991 0.585503 0.427064 Cl\n0.211991 0.914497 0.927064 Cl\n0.788009 0.414497 0.572936 Cl\n0.711991 0.914497 0.572936 Cl\n0.788009 0.085503 0.072936 Cl\n0.711991 0.585503 0.072936 Cl\n",
"nsites": 156,
"nelements": 5,
"elements": [
"H",
"Ru",
"C",
"S",
"Cl"
],
"chemical_system": "C-Cl-H-Ru-S",
"density": 1.5146018120257718,
"density_atomic": 0.08459319395433677,
"volume": 1844.119990128384,
"volume_molar": 7.118942409540344,
"formula_full": "H96 Ru4 C32 S16 Cl8",
"formula_reduced": "H24RuC8(S2Cl)2",
"formula_anonymous": "AB2C4D8E24",
"energy": -785.4518634899999,
"energy_per_atom": -5.034947842884615,
"energy_above_hull": null,
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"energy_uncorrected": -772.49186349,
"band_gap": 2.3671,
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"total_magnetization": 0.0001815,
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"updated_at": "2021-11-28T01:36:08.107000Z",
"spacegroup": 61
},
{
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{
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},
{
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"created_at": "2022-09-04T14:41:33.830713Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O92\n1.0\n10.886129 -0.008881 -0.022707\n-0.012186 15.413778 -0.011624\n-0.022262 -0.008240 10.790663\nSr Ca Mn Cr O\n4 28 28 4 92\ndirect\n0.012767 0.119291 0.504918 Sr\n0.498431 0.381589 0.997485 Sr\n0.238199 0.384345 0.254974 Sr\n0.246032 0.117156 0.263806 Sr\n0.009632 0.116112 0.990662 Ca\n0.020045 0.626521 0.496168 Ca\n0.020065 0.626542 0.994597 Ca\n0.525171 0.129522 0.506830 Ca\n0.538687 0.120664 0.973863 Ca\n0.524884 0.625067 0.498088 Ca\n0.521029 0.625414 0.994484 Ca\n0.480306 0.385072 0.509964 Ca\n0.486573 0.867928 0.996641 Ca\n0.481996 0.864545 0.515638 Ca\n0.965501 0.385642 0.000338 Ca\n0.976217 0.378916 0.504036 Ca\n0.974507 0.872438 0.004251 Ca\n0.972763 0.873145 0.505941 Ca\n0.224957 0.380641 0.723149 Ca\n0.224842 0.871232 0.246493 Ca\n0.226903 0.869625 0.744435 Ca\n0.738338 0.387265 0.247220 Ca\n0.727615 0.380162 0.747518 Ca\n0.735325 0.865301 0.248508 Ca\n0.728827 0.872358 0.745077 Ca\n0.270250 0.113772 0.730543 Ca\n0.272766 0.627538 0.255981 Ca\n0.271515 0.625947 0.755116 Ca\n0.774891 0.118135 0.253251 Ca\n0.773486 0.123502 0.755749 Ca\n0.772065 0.625220 0.254573 Ca\n0.771208 0.626102 0.754628 Ca\n0.996836 0.995963 0.753863 Mn\n0.000442 0.502472 0.249844 Mn\n0.000360 0.501420 0.749295 Mn\n0.508986 0.983965 0.239931 Mn\n0.500436 0.997891 0.748037 Mn\n0.501255 0.505998 0.250964 Mn\n0.499563 0.503198 0.748568 Mn\n0.241177 0.990535 0.506036 Mn\n0.249147 0.506845 0.000872 Mn\n0.249881 0.504713 0.500840 Mn\n0.751201 0.997197 0.996052 Mn\n0.744468 0.999279 0.501067 Mn\n0.749966 0.504945 0.000507 Mn\n0.751145 0.501512 0.500887 Mn\n0.250023 0.250439 0.496583 Mn\n0.249859 0.749840 0.003174 Mn\n0.250341 0.749125 0.499966 Mn\n0.752524 0.249210 0.000261 Mn\n0.748836 0.250788 0.503649 Mn\n0.749864 0.749639 0.999815 Mn\n0.750496 0.748801 0.500452 Mn\n0.992948 0.252732 0.746649 Mn\n0.000550 0.748631 0.249281 Mn\n0.000447 0.749496 0.750190 Mn\n0.521625 0.258063 0.264815 Mn\n0.503275 0.250622 0.741061 Mn\n0.499549 0.748684 0.252392 Mn\n0.500220 0.748223 0.751938 Mn\n0.994550 0.995193 0.248313 Cr\n0.251310 0.991909 0.995464 Cr\n0.258054 0.242386 0.959112 Cr\n0.985101 0.251327 0.264967 Cr\n0.100939 0.268286 0.603080 O\n0.106472 0.774454 0.104630 O\n0.105554 0.772781 0.602924 O\n0.592224 0.250751 0.106606 O\n0.596979 0.267548 0.593787 O\n0.607799 0.773235 0.108890 O\n0.607957 0.766238 0.607335 O\n0.397374 0.221085 0.370000 O\n0.404281 0.232463 0.899537 O\n0.396341 0.726137 0.397534 O\n0.396770 0.731509 0.898541 O\n0.890645 0.229770 0.402529 O\n0.902287 0.235807 0.904233 O\n0.896217 0.730797 0.395015 O\n0.895347 0.729460 0.895559 O\n0.144567 0.242250 0.346132 O\n0.153705 0.227556 0.842091 O\n0.146942 0.731738 0.351566 O\n0.146955 0.731519 0.853419 O\n0.652780 0.219076 0.355820 O\n0.647201 0.229753 0.852504 O\n0.646899 0.728104 0.354559 O\n0.644517 0.729036 0.856357 O\n0.351365 0.262495 0.647360 O\n0.357677 0.775026 0.146351 O\n0.355111 0.769299 0.646294 O\n0.859610 0.275798 0.141931 O\n0.848572 0.272698 0.649760 O\n0.857565 0.769782 0.143800 O\n0.856571 0.771477 0.644879 O\n0.361179 0.487779 0.139862 O\n0.355530 0.485237 0.644423 O\n0.355693 0.990752 0.157809 O\n0.354264 0.978542 0.645239 O\n0.858059 0.483447 0.143671 O\n0.856113 0.478611 0.645317 O\n0.852475 0.978756 0.147179 O\n0.852261 0.978295 0.645468 O\n0.136554 0.004525 0.359288 O\n0.145794 0.025038 0.861160 O\n0.146390 0.522484 0.353394 O\n0.148015 0.515923 0.851747 O\n0.620555 0.030676 0.355352 O\n0.647958 0.019541 0.849880 O\n0.646342 0.521114 0.355534 O\n0.643717 0.520491 0.856363 O\n0.391744 0.022600 0.901110 O\n0.394994 0.522054 0.395291 O\n0.394213 0.516475 0.894008 O\n0.881835 0.018372 0.387396 O\n0.894983 0.014003 0.898872 O\n0.896266 0.520369 0.395187 O\n0.895814 0.518773 0.896566 O\n0.104290 0.481364 0.102624 O\n0.104197 0.480698 0.603101 O\n0.109459 0.984284 0.102149 O\n0.099913 0.978394 0.615989 O\n0.613517 0.486657 0.112805 O\n0.607319 0.483974 0.604656 O\n0.603451 0.986441 0.093013 O\n0.597236 0.981086 0.598723 O\n0.007592 0.378368 0.283906 O\n0.013487 0.375549 0.789170 O\n0.003279 0.873652 0.286003 O\n0.010874 0.873415 0.792995 O\n0.501343 0.379463 0.280224 O\n0.507195 0.375351 0.772341 O\n0.510493 0.871198 0.301342 O\n0.509908 0.874354 0.785043 O\n0.489693 0.123930 0.718578 O\n0.490426 0.628925 0.209299 O\n0.489673 0.625836 0.713517 O\n0.998466 0.124127 0.214795 O\n0.988177 0.125240 0.727298 O\n0.990697 0.626320 0.209246 O\n0.990081 0.625205 0.711781 O\n0.234499 0.152750 0.049373 O\n0.257289 0.116330 0.513607 O\n0.238238 0.631549 0.039331 O\n0.236532 0.627370 0.540467 O\n0.750253 0.123410 0.036220 O\n0.742278 0.124274 0.543242 O\n0.740814 0.627335 0.038700 O\n0.744610 0.625222 0.539519 O\n0.265147 0.377540 0.477368 O\n0.248453 0.346119 0.012560 O\n0.270207 0.873510 0.458113 O\n0.265106 0.878294 0.961255 O\n0.755710 0.375382 0.460976 O\n0.746432 0.376027 0.966941 O\n0.754028 0.874575 0.461901 O\n0.756656 0.873793 0.960811 O\n",
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"elements": [
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"formula_full": "Sr4 Ca28 Mn28 Cr4 O92",
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"updated_at": "2021-11-28T01:35:27.193000Z",
"spacegroup": 1
},
{
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{
"id": "mp-646967",
"created_at": "2022-09-04T14:41:19.060141Z",
"structure_string": "Ca18 Mg18 P24 O96\n1.0\n5.059407 11.574639 0.000000\n-5.059407 11.574639 0.000000\n0.000000 3.007661 17.078139\nCa Mg P O\n18 18 24 96\ndirect\n0.889081 0.794332 0.435325 Ca\n0.956409 0.179356 0.410816 Ca\n0.535737 0.838881 0.566612 Ca\n0.179356 0.956409 0.910816 Ca\n0.110919 0.205668 0.564675 Ca\n0.491566 0.330040 0.608821 Ca\n0.330040 0.491566 0.108821 Ca\n0.161119 0.464263 0.933388 Ca\n0.669960 0.508434 0.891179 Ca\n0.838881 0.535737 0.066612 Ca\n0.820644 0.043591 0.089184 Ca\n0.464263 0.161119 0.433388 Ca\n0.205668 0.110919 0.064675 Ca\n0.102071 0.897929 0.750000 Ca\n0.043591 0.820644 0.589184 Ca\n0.897929 0.102071 0.250000 Ca\n0.508434 0.669960 0.391179 Ca\n0.794332 0.889081 0.935325 Ca\n0.369360 0.104416 0.870019 Mg\n0.041952 0.743392 0.235164 Mg\n0.743392 0.041952 0.735164 Mg\n0.630640 0.895584 0.129981 Mg\n0.958048 0.256608 0.764836 Mg\n0.149116 0.382885 0.724903 Mg\n0.895584 0.630640 0.629981 Mg\n0.509724 0.328837 0.949018 Mg\n0.328837 0.509724 0.449018 Mg\n0.382885 0.149116 0.224903 Mg\n0.104416 0.369360 0.370019 Mg\n0.426380 0.573620 0.250000 Mg\n0.850884 0.617115 0.275097 Mg\n0.490276 0.671163 0.050982 Mg\n0.671163 0.490276 0.550982 Mg\n0.256608 0.958048 0.264836 Mg\n0.573620 0.426380 0.750000 Mg\n0.617115 0.850884 0.775097 Mg\n0.048341 0.278152 0.224092 P\n0.721848 0.951659 0.275908 P\n0.717904 0.558279 0.713529 P\n0.304157 0.064876 0.399580 P\n0.951659 0.721848 0.775908 P\n0.282096 0.441721 0.286471 P\n0.647799 0.355290 0.095778 P\n0.164730 0.888615 0.120778 P\n0.835270 0.111385 0.879222 P\n0.355290 0.647799 0.595778 P\n0.441721 0.282096 0.786471 P\n0.644710 0.352201 0.404222 P\n0.816024 0.572700 0.475203 P\n0.278152 0.048341 0.724092 P\n0.111385 0.835270 0.379222 P\n0.427300 0.183976 0.024797 P\n0.352201 0.644710 0.904222 P\n0.572700 0.816024 0.975203 P\n0.558279 0.717904 0.213529 P\n0.064876 0.304157 0.899580 P\n0.888615 0.164730 0.620778 P\n0.695843 0.935124 0.600420 P\n0.935124 0.695843 0.100420 P\n0.183976 0.427300 0.524797 P\n0.228858 0.795733 0.629036 O\n0.831209 0.023726 0.827637 O\n0.110479 0.956527 0.341686 O\n0.650477 0.062921 0.639341 O\n0.978664 0.223175 0.273003 O\n0.820368 0.863679 0.079621 O\n0.428400 0.733314 0.257132 O\n0.157183 0.331548 0.844102 O\n0.956527 0.110479 0.841686 O\n0.620071 0.625304 0.142787 O\n0.062921 0.650477 0.139341 O\n0.771142 0.204267 0.370964 O\n0.217993 0.146553 0.217626 O\n0.618132 0.982715 0.525715 O\n0.493509 0.872502 0.186371 O\n0.877963 0.426311 0.519878 O\n0.122037 0.573689 0.480122 O\n0.863679 0.820368 0.579621 O\n0.661456 0.826801 0.020529 O\n0.351015 0.331248 0.223764 O\n0.874826 0.025770 0.959605 O\n0.689058 0.270090 0.882681 O\n0.125174 0.974230 0.040395 O\n0.337562 0.348198 0.030010 O\n0.982217 0.602747 0.733936 O\n0.551323 0.470786 0.339130 O\n0.889521 0.043473 0.658314 O\n0.597273 0.291379 0.058439 O\n0.223175 0.978664 0.773003 O\n0.381868 0.017285 0.474285 O\n0.733314 0.428400 0.757132 O\n0.326093 0.002766 0.639156 O\n0.338544 0.173199 0.979471 O\n0.043473 0.889521 0.158314 O\n0.173199 0.338544 0.479471 O\n0.127498 0.506491 0.313629 O\n0.571600 0.266686 0.742868 O\n0.651802 0.662438 0.469990 O\n0.310942 0.729910 0.117319 O\n0.017285 0.381868 0.974285 O\n0.374696 0.379929 0.357213 O\n0.872502 0.493509 0.686371 O\n0.782007 0.853447 0.782374 O\n0.448677 0.529214 0.660870 O\n0.708621 0.402727 0.441561 O\n0.937079 0.349523 0.860659 O\n0.402727 0.708621 0.941561 O\n0.974230 0.125174 0.540395 O\n0.426311 0.877963 0.019878 O\n0.379929 0.374696 0.857213 O\n0.662438 0.651802 0.969990 O\n0.349523 0.937079 0.360659 O\n0.976274 0.168791 0.672363 O\n0.021336 0.776825 0.726997 O\n0.625304 0.620071 0.642787 O\n0.017783 0.397253 0.266064 O\n0.673907 0.997234 0.360844 O\n0.168791 0.976274 0.172363 O\n0.648985 0.668752 0.776236 O\n0.602747 0.982217 0.233936 O\n0.331248 0.351015 0.723764 O\n0.776825 0.021336 0.226997 O\n0.397253 0.017783 0.766064 O\n0.453667 0.652231 0.531840 O\n0.204267 0.771142 0.870964 O\n0.652231 0.453667 0.031840 O\n0.447907 0.107575 0.107375 O\n0.023726 0.831209 0.327637 O\n0.266686 0.571600 0.242868 O\n0.668452 0.842817 0.655898 O\n0.291379 0.597273 0.558439 O\n0.997234 0.673907 0.860844 O\n0.506491 0.127498 0.813629 O\n0.982715 0.618132 0.025715 O\n0.529214 0.448677 0.160870 O\n0.136321 0.179632 0.420379 O\n0.552093 0.892425 0.892625 O\n0.146553 0.217993 0.717626 O\n0.853447 0.782007 0.282374 O\n0.470786 0.551324 0.839130 O\n0.331548 0.157183 0.344102 O\n0.842817 0.668452 0.155898 O\n0.546333 0.347769 0.468160 O\n0.573689 0.122037 0.980122 O\n0.892425 0.552093 0.392625 O\n0.795733 0.228858 0.129036 O\n0.668752 0.648985 0.276236 O\n0.025770 0.874826 0.459605 O\n0.107575 0.447907 0.607375 O\n0.348198 0.337562 0.530010 O\n0.270090 0.689058 0.382681 O\n0.826801 0.661456 0.520529 O\n0.729910 0.310942 0.617319 O\n0.002766 0.326093 0.139156 O\n0.179632 0.136321 0.920379 O\n0.347769 0.546333 0.968160 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"P",
"O"
],
"chemical_system": "Ca-Mg-O-P",
"density": 2.854325297043192,
"density_atomic": 0.07799144855400403,
"volume": 2000.2192918878804,
"volume_molar": 7.721539824754066,
"formula_full": "Ca18 Mg18 P24 O96",
"formula_reduced": "Ca3Mg3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -1166.31619738,
"energy_per_atom": -7.4763858806410255,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"band_gap": 5.4999,
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"total_magnetization": 0.387185,
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"updated_at": "2021-11-28T01:35:10.135000Z",
"spacegroup": 15
},
{
"id": "mp-1247666",
"created_at": "2022-09-04T14:45:09.283012Z",
"structure_string": "Ca32 Ti12 Mn20 O92\n1.0\n10.936242 -0.004728 -0.042103\n-0.006497 15.415606 -0.012104\n-0.041316 -0.008535 10.774822\nCa Ti Mn O\n32 12 20 92\ndirect\n0.013312 0.121321 0.504212 Ca\n0.014320 0.118151 0.996724 Ca\n0.020312 0.625787 0.498973 Ca\n0.014336 0.626133 0.994081 Ca\n0.530342 0.131753 0.505862 Ca\n0.537093 0.122805 0.973692 Ca\n0.526361 0.624447 0.497851 Ca\n0.526715 0.625397 0.993490 Ca\n0.495186 0.382246 0.995264 Ca\n0.480345 0.384024 0.507108 Ca\n0.489299 0.870248 0.996805 Ca\n0.483529 0.864475 0.512825 Ca\n0.965905 0.386070 0.998512 Ca\n0.974549 0.381173 0.506064 Ca\n0.973027 0.869611 0.003300 Ca\n0.968577 0.869363 0.505961 Ca\n0.233051 0.390422 0.256693 Ca\n0.228361 0.383030 0.737174 Ca\n0.230522 0.872931 0.246128 Ca\n0.231960 0.866430 0.748378 Ca\n0.727149 0.382870 0.243904 Ca\n0.723671 0.378945 0.746553 Ca\n0.728147 0.866793 0.246055 Ca\n0.724398 0.871505 0.744464 Ca\n0.245040 0.121157 0.264057 Ca\n0.277496 0.119244 0.739087 Ca\n0.277371 0.626589 0.262142 Ca\n0.272202 0.625003 0.751610 Ca\n0.774333 0.118680 0.253824 Ca\n0.767170 0.125391 0.753215 Ca\n0.764215 0.625313 0.252965 Ca\n0.772095 0.625672 0.755333 Ca\n0.995995 0.995525 0.249305 Ti\n0.988718 0.996979 0.755985 Ti\n0.996603 0.501941 0.250446 Ti\n0.251408 0.996047 0.996552 Ti\n0.232301 0.991684 0.511968 Ti\n0.249948 0.503692 0.005749 Ti\n0.257332 0.245233 0.967213 Ti\n0.245726 0.253483 0.500665 Ti\n0.251566 0.746984 0.003531 Ti\n0.987915 0.250328 0.267505 Ti\n0.988887 0.251929 0.748827 Ti\n0.999086 0.748428 0.251759 Ti\n0.000643 0.501125 0.749297 Mn\n0.506802 0.989646 0.244527 Mn\n0.502499 0.999157 0.748572 Mn\n0.500093 0.503581 0.251613 Mn\n0.500596 0.501409 0.749289 Mn\n0.251742 0.503865 0.500559 Mn\n0.747813 0.998177 0.999297 Mn\n0.745219 0.000529 0.500225 Mn\n0.747414 0.501633 0.999414 Mn\n0.750277 0.500595 0.502071 Mn\n0.252204 0.748176 0.499941 Mn\n0.750394 0.249599 0.000648 Mn\n0.747304 0.251648 0.501632 Mn\n0.748808 0.750203 0.999734 Mn\n0.749917 0.748385 0.501931 Mn\n0.000923 0.749019 0.749985 Mn\n0.515345 0.255784 0.260953 Mn\n0.504591 0.251245 0.744850 Mn\n0.500507 0.748179 0.253019 Mn\n0.501462 0.747392 0.751027 Mn\n0.102754 0.264458 0.593347 O\n0.108041 0.771131 0.105288 O\n0.106117 0.771995 0.604243 O\n0.588082 0.260479 0.102352 O\n0.601878 0.270027 0.593990 O\n0.605773 0.771254 0.106371 O\n0.607451 0.766629 0.607101 O\n0.396825 0.211507 0.367662 O\n0.403209 0.228261 0.898611 O\n0.396574 0.725550 0.396952 O\n0.394681 0.731659 0.894913 O\n0.899902 0.229911 0.403638 O\n0.902620 0.232116 0.898083 O\n0.893963 0.732281 0.395526 O\n0.897396 0.731741 0.896205 O\n0.150807 0.240725 0.336788 O\n0.149759 0.228990 0.842525 O\n0.146053 0.732068 0.355059 O\n0.146249 0.731154 0.854957 O\n0.656267 0.223595 0.351636 O\n0.651711 0.230512 0.853846 O\n0.645931 0.728639 0.354089 O\n0.645522 0.729024 0.854899 O\n0.351553 0.265418 0.638107 O\n0.356311 0.769454 0.145289 O\n0.355384 0.769188 0.644954 O\n0.864275 0.272327 0.144196 O\n0.851987 0.272051 0.648514 O\n0.857058 0.769562 0.143562 O\n0.857147 0.772040 0.646962 O\n0.356806 0.486145 0.145930 O\n0.355365 0.481307 0.644297 O\n0.352372 0.998708 0.160539 O\n0.356372 0.983433 0.640425 O\n0.855563 0.481507 0.143624 O\n0.856653 0.477044 0.646559 O\n0.852948 0.979878 0.146281 O\n0.853268 0.979443 0.645644 O\n0.145878 0.012107 0.357281 O\n0.146408 0.025256 0.860412 O\n0.147187 0.518799 0.354972 O\n0.147377 0.514859 0.854935 O\n0.630057 0.029131 0.358181 O\n0.648416 0.020083 0.849400 O\n0.647271 0.518918 0.353034 O\n0.644962 0.520909 0.853849 O\n0.394108 0.022184 0.896273 O\n0.396915 0.522547 0.395345 O\n0.393077 0.512315 0.895487 O\n0.890908 0.021064 0.393836 O\n0.895057 0.016448 0.896660 O\n0.895674 0.516467 0.395652 O\n0.896920 0.517451 0.897392 O\n0.105266 0.482446 0.104422 O\n0.105860 0.479710 0.605541 O\n0.106049 0.983297 0.104776 O\n0.100653 0.977309 0.606313 O\n0.606348 0.481154 0.106001 O\n0.606525 0.480802 0.604971 O\n0.603185 0.985911 0.095323 O\n0.599457 0.980290 0.599256 O\n0.014353 0.374444 0.277790 O\n0.014496 0.374814 0.784989 O\n0.008285 0.875486 0.286395 O\n0.013593 0.874744 0.788603 O\n0.496278 0.377981 0.285720 O\n0.507171 0.374941 0.782528 O\n0.505791 0.872209 0.296260 O\n0.507212 0.874633 0.784103 O\n0.493641 0.125959 0.715722 O\n0.492001 0.625476 0.208188 O\n0.487942 0.623790 0.714068 O\n0.998840 0.128140 0.214279 O\n0.988789 0.123973 0.714543 O\n0.991468 0.625390 0.213637 O\n0.989103 0.624842 0.711466 O\n0.228787 0.150108 0.062519 O\n0.245392 0.119713 0.519047 O\n0.239360 0.624840 0.038604 O\n0.235496 0.626080 0.539774 O\n0.745868 0.124207 0.038800 O\n0.743493 0.126459 0.541574 O\n0.742997 0.625782 0.037399 O\n0.744242 0.623366 0.538634 O\n0.263993 0.374078 0.464455 O\n0.255442 0.361090 0.007546 O\n0.269708 0.877403 0.458320 O\n0.264154 0.879173 0.968235 O\n0.759999 0.374227 0.458471 O\n0.751356 0.375365 0.964934 O\n0.755048 0.876075 0.461410 O\n0.756306 0.874811 0.961200 O\n",
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"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.047491812109036,
"density_atomic": 0.08588010008296496,
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"volume_molar": 7.012265651975576,
"formula_full": "Ca32 Ti12 Mn20 O92",
"formula_reduced": "Ca8Ti3Mn5O23",
"formula_anonymous": "A3B5C8D23",
"energy": -1250.9667699200002,
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"updated_at": "2021-11-28T01:36:52.001000Z",
"spacegroup": 1
},
{
"id": "mp-1247706",
"created_at": "2022-09-04T14:40:00.820442Z",
"structure_string": "Ca32 Mn32 O92\n1.0\n10.909971 -0.005931 -0.027367\n-0.008158 15.266997 -0.014364\n-0.026986 -0.010208 10.718201\nCa Mn O\n32 32 92\ndirect\n0.021277 0.123361 0.500817 Ca\n0.019615 0.117549 0.989594 Ca\n0.023008 0.625608 0.495303 Ca\n0.023413 0.626356 0.994454 Ca\n0.527291 0.129946 0.507525 Ca\n0.532488 0.122094 0.976804 Ca\n0.524224 0.624800 0.496174 Ca\n0.522800 0.625917 0.994142 Ca\n0.485976 0.383060 0.997035 Ca\n0.476968 0.381283 0.510196 Ca\n0.478803 0.870982 0.997490 Ca\n0.479153 0.866372 0.514019 Ca\n0.968572 0.382276 0.999583 Ca\n0.975607 0.376846 0.503574 Ca\n0.976280 0.873169 0.004705 Ca\n0.973626 0.873056 0.505429 Ca\n0.228849 0.390153 0.256618 Ca\n0.225306 0.378761 0.743339 Ca\n0.224679 0.872900 0.242758 Ca\n0.227457 0.874076 0.748162 Ca\n0.732143 0.381050 0.244508 Ca\n0.726447 0.377624 0.745329 Ca\n0.732744 0.868234 0.244512 Ca\n0.726986 0.873202 0.746302 Ca\n0.245584 0.119961 0.256836 Ca\n0.272704 0.122016 0.745220 Ca\n0.272275 0.626706 0.255859 Ca\n0.272715 0.625448 0.755620 Ca\n0.781220 0.120998 0.256418 Ca\n0.775345 0.123705 0.755410 Ca\n0.773201 0.625360 0.255427 Ca\n0.773198 0.625412 0.754630 Ca\n0.999494 0.997961 0.249176 Mn\n0.996676 0.997702 0.750746 Mn\n0.999302 0.501128 0.248826 Mn\n0.999830 0.500514 0.749493 Mn\n0.510112 0.986680 0.241399 Mn\n0.500700 0.998917 0.748723 Mn\n0.499591 0.503058 0.250511 Mn\n0.500305 0.501496 0.749554 Mn\n0.251457 0.001909 0.000676 Mn\n0.240135 0.995102 0.506318 Mn\n0.249625 0.501767 0.001938 Mn\n0.250128 0.501719 0.502212 Mn\n0.751786 0.000033 0.997684 Mn\n0.748610 0.000016 0.500532 Mn\n0.748794 0.501921 0.999867 Mn\n0.750479 0.499857 0.499492 Mn\n0.257487 0.246739 0.973572 Mn\n0.249859 0.250010 0.497162 Mn\n0.249905 0.750066 0.000466 Mn\n0.250144 0.750113 0.499557 Mn\n0.750736 0.249268 0.999129 Mn\n0.752763 0.248911 0.505306 Mn\n0.749669 0.749922 0.999655 Mn\n0.750312 0.749104 0.500272 Mn\n0.993554 0.250516 0.257668 Mn\n0.996957 0.249869 0.747672 Mn\n0.999862 0.749444 0.249729 Mn\n0.000247 0.749786 0.749713 Mn\n0.517170 0.256730 0.263648 Mn\n0.502899 0.251511 0.747130 Mn\n0.498937 0.748103 0.250927 Mn\n0.500266 0.748687 0.750899 Mn\n0.103628 0.268226 0.599037 O\n0.103823 0.770543 0.104174 O\n0.105336 0.771998 0.602730 O\n0.587157 0.260146 0.104709 O\n0.598368 0.268910 0.600027 O\n0.605124 0.772798 0.105371 O\n0.607463 0.767772 0.605882 O\n0.394397 0.212928 0.367648 O\n0.407315 0.231133 0.898945 O\n0.396249 0.727284 0.397716 O\n0.396493 0.730129 0.896444 O\n0.893091 0.228097 0.405284 O\n0.896478 0.229966 0.900804 O\n0.895663 0.729865 0.397133 O\n0.895571 0.729399 0.896724 O\n0.150916 0.237951 0.340179 O\n0.136160 0.227673 0.854340 O\n0.146130 0.730289 0.352271 O\n0.146109 0.729875 0.852763 O\n0.651822 0.221538 0.355327 O\n0.648237 0.228407 0.852423 O\n0.646792 0.729113 0.353070 O\n0.645881 0.729182 0.854392 O\n0.352987 0.268985 0.645429 O\n0.355660 0.771943 0.146775 O\n0.354751 0.770952 0.646507 O\n0.858827 0.273512 0.143425 O\n0.849733 0.272118 0.649243 O\n0.855237 0.769849 0.146297 O\n0.854937 0.771094 0.646059 O\n0.356982 0.480669 0.144809 O\n0.354799 0.479456 0.646669 O\n0.356014 0.996620 0.163833 O\n0.357820 0.979737 0.639950 O\n0.854868 0.479755 0.145467 O\n0.854656 0.479061 0.646018 O\n0.852579 0.980604 0.149444 O\n0.849353 0.978599 0.647572 O\n0.143829 0.015092 0.356292 O\n0.146491 0.023855 0.857139 O\n0.147353 0.519378 0.352185 O\n0.147727 0.517666 0.852973 O\n0.625955 0.030219 0.355553 O\n0.646879 0.021396 0.850781 O\n0.646652 0.519503 0.352208 O\n0.645923 0.520583 0.853421 O\n0.394443 0.021073 0.896149 O\n0.395077 0.521202 0.396844 O\n0.396393 0.517062 0.897359 O\n0.892361 0.022659 0.394899 O\n0.893464 0.019133 0.896197 O\n0.897239 0.518505 0.396738 O\n0.896804 0.518786 0.898393 O\n0.104174 0.478435 0.104262 O\n0.105185 0.478721 0.603747 O\n0.105107 0.981015 0.104677 O\n0.096669 0.979240 0.609622 O\n0.606844 0.479927 0.105665 O\n0.605866 0.480574 0.603356 O\n0.604403 0.985162 0.094430 O\n0.600147 0.980881 0.598984 O\n0.014599 0.375275 0.281657 O\n0.011018 0.375402 0.787833 O\n0.009626 0.874595 0.290232 O\n0.010323 0.874227 0.791514 O\n0.497895 0.377806 0.286009 O\n0.509995 0.375620 0.785052 O\n0.507629 0.871612 0.299232 O\n0.510708 0.874697 0.786655 O\n0.488988 0.125275 0.716967 O\n0.488959 0.626547 0.208537 O\n0.488758 0.624708 0.711140 O\n0.000308 0.126811 0.208635 O\n0.988124 0.124461 0.711783 O\n0.989156 0.624767 0.209622 O\n0.989397 0.624964 0.710514 O\n0.241647 0.137373 0.047554 O\n0.248611 0.122334 0.527046 O\n0.239441 0.624100 0.039823 O\n0.238525 0.625485 0.540226 O\n0.740752 0.125680 0.041915 O\n0.739876 0.124492 0.543928 O\n0.739028 0.625527 0.040146 O\n0.740252 0.624753 0.539277 O\n0.265368 0.374424 0.463872 O\n0.257712 0.367061 0.988125 O\n0.266901 0.875772 0.457328 O\n0.263113 0.877536 0.966211 O\n0.757489 0.374295 0.459347 O\n0.753173 0.374892 0.962240 O\n0.758101 0.876188 0.458064 O\n0.759615 0.875072 0.961195 O\n",
"nsites": 156,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.197265474758913,
"density_atomic": 0.08738336084307213,
"volume": 1785.2368974472545,
"volume_molar": 6.891633260495546,
"formula_full": "Ca32 Mn32 O92",
"formula_reduced": "Ca8Mn8O23",
"formula_anonymous": "A8B8C23",
"energy": -1202.59572299,
"energy_per_atom": -7.70894694224359,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"band_gap": 0.0,
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"total_magnetization": 104.0000062,
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"updated_at": "2021-11-28T01:35:06.189000Z",
"spacegroup": 1
},
{
"id": "mp-1247681",
"created_at": "2022-09-04T14:40:22.485024Z",
"structure_string": "Ca32 Ti8 Mn24 O92\n1.0\n10.916153 -0.003079 -0.032141\n-0.004136 15.410424 -0.008786\n-0.031504 -0.006269 10.764671\nCa Ti Mn O\n32 8 24 92\ndirect\n0.009329 0.119754 0.504941 Ca\n0.011940 0.117485 0.999129 Ca\n0.019827 0.625680 0.496267 Ca\n0.022061 0.625538 0.995560 Ca\n0.528927 0.132012 0.504660 Ca\n0.536976 0.122659 0.973208 Ca\n0.526581 0.624567 0.498261 Ca\n0.522203 0.624474 0.993308 Ca\n0.491619 0.384596 0.997136 Ca\n0.481463 0.385107 0.506701 Ca\n0.488016 0.866544 0.995913 Ca\n0.483853 0.863702 0.513676 Ca\n0.967821 0.387506 0.001041 Ca\n0.974848 0.382857 0.504286 Ca\n0.973312 0.868647 0.005387 Ca\n0.968729 0.868018 0.504923 Ca\n0.231099 0.391007 0.252554 Ca\n0.229789 0.384158 0.739668 Ca\n0.228536 0.870511 0.244974 Ca\n0.232882 0.864439 0.751060 Ca\n0.729394 0.384310 0.244650 Ca\n0.724282 0.380184 0.747019 Ca\n0.730455 0.865654 0.246598 Ca\n0.724759 0.870555 0.744897 Ca\n0.242115 0.120594 0.264614 Ca\n0.276229 0.119661 0.736803 Ca\n0.274592 0.626455 0.255158 Ca\n0.272922 0.624410 0.758374 Ca\n0.774435 0.118350 0.252699 Ca\n0.767336 0.124761 0.752738 Ca\n0.770526 0.624728 0.254620 Ca\n0.771555 0.625677 0.754571 Ca\n0.995877 0.992966 0.249531 Ti\n0.989242 0.996248 0.757178 Ti\n0.251560 0.996560 0.996394 Ti\n0.232012 0.990803 0.512065 Ti\n0.257351 0.243708 0.966611 Ti\n0.244996 0.254376 0.498289 Ti\n0.987859 0.251596 0.266748 Ti\n0.988734 0.252569 0.749703 Ti\n0.999963 0.502942 0.249894 Mn\n0.001431 0.501655 0.750246 Mn\n0.506698 0.987649 0.243956 Mn\n0.501917 0.999027 0.748455 Mn\n0.499497 0.503890 0.250969 Mn\n0.500295 0.501582 0.749995 Mn\n0.249887 0.502186 0.004433 Mn\n0.251257 0.504470 0.500475 Mn\n0.747114 0.997431 0.998978 Mn\n0.744412 -0.000062 0.500571 Mn\n0.748660 0.502950 0.000370 Mn\n0.751216 0.500787 0.500497 Mn\n0.250665 0.748108 0.004027 Mn\n0.251223 0.747593 0.499659 Mn\n0.749462 0.250799 0.000425 Mn\n0.747852 0.251608 0.501807 Mn\n0.749953 0.748630 0.000634 Mn\n0.750173 0.748300 0.500196 Mn\n0.000723 0.747270 0.250754 Mn\n0.001267 0.748557 0.751084 Mn\n0.516006 0.255931 0.259427 Mn\n0.504302 0.251533 0.744490 Mn\n0.499628 0.747471 0.251524 Mn\n0.500419 0.747227 0.751407 Mn\n0.103155 0.264327 0.591337 O\n0.106499 0.771851 0.105688 O\n0.107271 0.773003 0.604478 O\n0.590290 0.259986 0.099714 O\n0.599660 0.270303 0.595337 O\n0.607674 0.772078 0.108660 O\n0.608169 0.765479 0.607509 O\n0.396919 0.210955 0.365129 O\n0.405032 0.229036 0.896448 O\n0.396068 0.725365 0.397137 O\n0.396372 0.731566 0.897609 O\n0.900784 0.231409 0.404285 O\n0.902223 0.233109 0.900242 O\n0.897454 0.730931 0.396255 O\n0.897704 0.730157 0.896591 O\n0.152145 0.244021 0.333647 O\n0.151533 0.230483 0.839191 O\n0.147607 0.730253 0.352116 O\n0.148539 0.731651 0.852995 O\n0.656357 0.223957 0.351511 O\n0.651244 0.230906 0.850161 O\n0.646213 0.728659 0.354220 O\n0.645314 0.729678 0.855604 O\n0.354129 0.264179 0.638098 O\n0.357752 0.773252 0.145843 O\n0.356204 0.768979 0.644044 O\n0.862358 0.271901 0.143641 O\n0.851913 0.272022 0.649962 O\n0.857731 0.770247 0.145275 O\n0.857457 0.771667 0.645964 O\n0.357306 0.484629 0.147130 O\n0.356343 0.481204 0.643375 O\n0.353103 0.999831 0.163243 O\n0.355500 0.983846 0.640850 O\n0.855957 0.481424 0.145798 O\n0.857588 0.477643 0.645855 O\n0.851708 0.980658 0.145844 O\n0.852913 0.979384 0.645831 O\n0.142910 0.009980 0.357755 O\n0.145805 0.025530 0.860604 O\n0.148150 0.520798 0.352117 O\n0.148933 0.515253 0.852838 O\n0.627492 0.029521 0.356632 O\n0.648370 0.019432 0.848730 O\n0.646590 0.519208 0.354028 O\n0.645377 0.520177 0.854428 O\n0.393993 0.022899 0.896086 O\n0.395611 0.523356 0.397464 O\n0.395740 0.513154 0.897307 O\n0.888807 0.019391 0.393585 O\n0.894349 0.015858 0.897567 O\n0.898921 0.518342 0.396881 O\n0.898023 0.518311 0.896683 O\n0.102613 0.483152 0.105156 O\n0.107800 0.478602 0.604716 O\n0.104833 0.984192 0.106111 O\n0.100227 0.977151 0.607144 O\n0.607182 0.481251 0.107625 O\n0.607622 0.481784 0.605633 O\n0.601698 0.985461 0.094205 O\n0.598324 0.980370 0.598673 O\n0.012497 0.377156 0.278418 O\n0.014454 0.375278 0.785185 O\n0.006501 0.872556 0.285497 O\n0.012405 0.874410 0.789767 O\n0.496885 0.377278 0.284671 O\n0.505638 0.375195 0.782464 O\n0.505862 0.872721 0.298571 O\n0.506136 0.874162 0.782716 O\n0.494095 0.125660 0.715550 O\n0.491792 0.626803 0.208710 O\n0.488871 0.623978 0.714658 O\n0.998490 0.129110 0.217288 O\n0.988550 0.124254 0.715734 O\n0.987934 0.625786 0.209927 O\n0.989741 0.624930 0.710780 O\n0.226729 0.148509 0.061650 O\n0.244653 0.119561 0.515158 O\n0.240743 0.628989 0.037813 O\n0.234936 0.625674 0.542990 O\n0.745784 0.124179 0.036950 O\n0.744081 0.126239 0.540498 O\n0.740567 0.626005 0.038055 O\n0.745410 0.623875 0.537729 O\n0.264600 0.375136 0.464164 O\n0.252685 0.356639 0.014811 O\n0.269096 0.876394 0.458490 O\n0.263703 0.880211 0.969888 O\n0.759105 0.374854 0.459249 O\n0.751623 0.375996 0.965992 O\n0.753789 0.875044 0.461797 O\n0.756244 0.874095 0.961942 O\n",
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"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.086038962780285,
"density_atomic": 0.08614767382314413,
"volume": 1810.8440202373704,
"volume_molar": 6.9904856309447005,
"formula_full": "Ca32 Ti8 Mn24 O92",
"formula_reduced": "Ca8Ti2Mn6O23",
"formula_anonymous": "A2B6C8D23",
"energy": -1234.9712329600002,
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"total_magnetization": 80.0000019,
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"updated_at": "2021-11-28T01:34:52.310000Z",
"spacegroup": 1
},
{
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