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{
"id": "mp-1246643",
"created_at": "2022-09-04T14:44:00.240693Z",
"structure_string": "K8 Fe40 N32\n1.0\n10.397739 0.000000 0.000000\n0.000000 5.061869 0.000000\n0.000000 0.000000 16.753562\nK Fe N\n8 40 32\ndirect\n0.824650 0.110784 0.499767 K\n0.324650 0.389216 0.500233 K\n0.175350 0.610784 0.000233 K\n0.675350 0.889216 0.999767 K\n0.175350 0.889216 0.500233 K\n0.675350 0.610784 0.499767 K\n0.824650 0.389216 0.999767 K\n0.324650 0.110784 0.000233 K\n0.847580 0.221959 0.184402 Fe\n0.347581 0.278041 0.815598 Fe\n0.152420 0.721959 0.315598 Fe\n0.652420 0.778041 0.684402 Fe\n0.152420 0.778041 0.815598 Fe\n0.652420 0.721959 0.184402 Fe\n0.847580 0.278041 0.684402 Fe\n0.347581 0.221959 0.315598 Fe\n0.660659 0.626642 0.321675 Fe\n0.160659 0.873358 0.678325 Fe\n0.339341 0.126642 0.178325 Fe\n0.839341 0.373358 0.821675 Fe\n0.339341 0.373358 0.678325 Fe\n0.839341 0.126642 0.321675 Fe\n0.660659 0.873358 0.821675 Fe\n0.160659 0.626642 0.178325 Fe\n0.905232 0.658294 0.293266 Fe\n0.405232 0.841706 0.706734 Fe\n0.094768 0.158294 0.206734 Fe\n0.594768 0.341706 0.793266 Fe\n0.094768 0.341706 0.706734 Fe\n0.594768 0.158294 0.293266 Fe\n0.905232 0.841706 0.793266 Fe\n0.405232 0.658294 0.206734 Fe\n0.539595 0.084917 0.432422 Fe\n0.039595 0.415083 0.567578 Fe\n0.460405 0.584917 0.067578 Fe\n0.960405 0.915083 0.932422 Fe\n0.460405 0.915083 0.567578 Fe\n0.960405 0.584917 0.432422 Fe\n0.539595 0.415083 0.932422 Fe\n0.039595 0.084917 0.067578 Fe\n0.573302 0.210040 0.140023 Fe\n0.073302 0.289960 0.859977 Fe\n0.426698 0.710040 0.359977 Fe\n0.926698 0.789960 0.640023 Fe\n0.426698 0.789960 0.859977 Fe\n0.926698 0.710040 0.140023 Fe\n0.573302 0.289960 0.640023 Fe\n0.073302 0.210040 0.359977 Fe\n0.000578 0.374692 0.137927 N\n0.500578 0.125308 0.862073 N\n0.999422 0.874692 0.362073 N\n0.499422 0.625308 0.637927 N\n0.999422 0.625308 0.862073 N\n0.499422 0.874692 0.137927 N\n0.000578 0.125308 0.637927 N\n0.500578 0.374692 0.362073 N\n0.574221 0.330399 0.038574 N\n0.074221 0.169601 0.961426 N\n0.425779 0.830399 0.461426 N\n0.925779 0.669601 0.538574 N\n0.425779 0.669601 0.961426 N\n0.925779 0.830399 0.038574 N\n0.574221 0.169601 0.538574 N\n0.074221 0.330399 0.461426 N\n0.681107 0.353080 0.213975 N\n0.181107 0.146920 0.786025 N\n0.318893 0.853080 0.286025 N\n0.818893 0.646920 0.713975 N\n0.318893 0.646920 0.786025 N\n0.818893 0.853080 0.213975 N\n0.681107 0.146920 0.713975 N\n0.181107 0.353080 0.286025 N\n0.820067 0.463654 0.367945 N\n0.320067 0.036346 0.632055 N\n0.179933 0.963654 0.132055 N\n0.679933 0.536346 0.867945 N\n0.179933 0.536346 0.632055 N\n0.679933 0.963654 0.367945 N\n0.820067 0.036346 0.867945 N\n0.320067 0.463654 0.132055 N\n",
"nsites": 80,
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"elements": [
"K",
"Fe",
"N"
],
"chemical_system": "Fe-K-N",
"density": 5.639752786228672,
"density_atomic": 0.09072626170530816,
"volume": 881.7733531207471,
"volume_molar": 6.637704063637904,
"formula_full": "K8 Fe40 N32",
"formula_reduced": "KFe5N4",
"formula_anonymous": "AB4C5",
"energy": -618.77764404,
"energy_per_atom": -7.7347205505000005,
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"energy_uncorrected": -607.22564404,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:09.381000Z",
"spacegroup": 61
},
{
"id": "mp-1247715",
"created_at": "2022-09-04T14:44:05.339356Z",
"structure_string": "Ca16 Mn12 Cr4 O48\n1.0\n0.000001 0.000000 5.339183\n10.831520 0.000000 0.000001\n0.000000 15.152633 0.000000\nCa Mn Cr O\n16 12 4 48\ndirect\n0.991373 0.021171 0.125000 Ca\n0.991507 0.022301 0.625000 Ca\n0.991043 0.522979 0.125000 Ca\n0.991365 0.522198 0.625000 Ca\n0.008688 0.478313 0.375053 Ca\n0.008688 0.478313 0.874947 Ca\n0.008542 0.977634 0.375365 Ca\n0.008542 0.977634 0.874635 Ca\n0.491566 0.228368 0.375506 Ca\n0.491566 0.228368 0.874494 Ca\n0.491197 0.727318 0.374898 Ca\n0.491197 0.727318 0.875102 Ca\n0.508709 0.272423 0.125000 Ca\n0.508550 0.272118 0.625000 Ca\n0.508816 0.771199 0.125000 Ca\n0.508576 0.772361 0.625000 Ca\n0.500235 0.000095 0.500136 Mn\n0.500769 0.500064 0.000141 Mn\n0.500147 0.500044 0.499961 Mn\n0.999490 0.250136 0.500108 Mn\n0.000495 0.749900 0.999984 Mn\n0.000067 0.749957 0.499995 Mn\n0.999490 0.250136 0.749892 Mn\n0.000495 0.749900 0.250016 Mn\n0.000067 0.749957 0.750005 Mn\n0.500235 0.000095 0.749864 Mn\n0.500769 0.500064 0.249859 Mn\n0.500147 0.500044 0.750039 Mn\n0.497612 0.999500 0.999645 Cr\n0.999212 0.250144 0.999958 Cr\n0.999212 0.250144 0.250042 Cr\n0.497612 0.999500 0.250355 Cr\n0.207751 0.104016 0.269596 O\n0.206017 0.103936 0.770485 O\n0.205876 0.603530 0.270267 O\n0.205982 0.603925 0.770158 O\n0.794053 0.396554 0.230003 O\n0.793862 0.396167 0.729789 O\n0.793367 0.895839 0.229595 O\n0.794068 0.896059 0.729909 O\n0.707805 0.145788 0.230107 O\n0.706056 0.146163 0.729844 O\n0.705783 0.646472 0.229781 O\n0.705997 0.646074 0.729814 O\n0.293644 0.354111 0.270244 O\n0.293804 0.353869 0.770331 O\n0.293833 0.853350 0.269836 O\n0.294141 0.853996 0.770328 O\n0.293804 0.353869 0.479668 O\n0.293644 0.354111 0.979755 O\n0.294141 0.853997 0.479671 O\n0.293833 0.853350 0.980163 O\n0.707805 0.145788 0.019892 O\n0.706056 0.146163 0.520155 O\n0.705783 0.646471 0.020218 O\n0.705997 0.646073 0.520185 O\n0.794053 0.396554 0.019996 O\n0.793862 0.396167 0.520210 O\n0.793367 0.895838 0.020404 O\n0.794068 0.896059 0.520090 O\n0.206017 0.103936 0.479514 O\n0.207751 0.104016 0.980403 O\n0.205982 0.603925 0.479841 O\n0.205876 0.603530 0.979732 O\n0.577447 0.009728 0.374830 O\n0.577447 0.009729 0.875170 O\n0.578508 0.509447 0.375044 O\n0.578508 0.509447 0.874956 O\n0.421535 0.490132 0.125000 O\n0.421912 0.490487 0.625000 O\n0.423728 0.990879 0.125000 O\n0.421882 0.990552 0.625000 O\n0.075733 0.240295 0.125000 O\n0.078165 0.240591 0.625000 O\n0.078983 0.740589 0.125000 O\n0.078089 0.740476 0.625000 O\n0.922233 0.259401 0.374890 O\n0.922233 0.259402 0.875110 O\n0.921771 0.759721 0.375030 O\n0.921771 0.759721 0.874970 O\n",
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"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 4.313768459164353,
"density_atomic": 0.09129304017109134,
"volume": 876.2990020933997,
"volume_molar": 6.5964949230674845,
"formula_full": "Ca16 Mn12 Cr4 O48",
"formula_reduced": "Ca4Mn3CrO12",
"formula_anonymous": "AB3C4D12",
"energy": -620.49156053,
"energy_per_atom": -7.7561445066250005,
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"updated_at": "2021-11-28T01:36:29.748000Z",
"spacegroup": 6
},
{
"id": "mp-3224",
"created_at": "2022-09-04T14:44:00.790769Z",
"structure_string": "Mn28 Si4 O48\n1.0\n-4.798234 4.798234 9.521718\n4.798234 -4.798234 9.521718\n4.798234 4.798234 -9.521718\nMn Si O\n28 4 48\ndirect\n0.125000 0.341680 0.716680 Mn\n0.625000 0.908320 0.783320 Mn\n0.125000 0.841680 0.216680 Mn\n0.091680 0.875000 0.716680 Mn\n0.875000 0.625000 0.750000 Mn\n0.875000 0.125000 0.250000 Mn\n0.375000 0.625000 0.250000 Mn\n0.375000 0.125000 0.250000 Mn\n0.875000 0.125000 0.750000 Mn\n0.375000 0.625000 0.750000 Mn\n0.875000 0.625000 0.250000 Mn\n0.375000 0.125000 0.750000 Mn\n0.233168 0.733168 0.966335 Mn\n0.266832 0.233168 0.500000 Mn\n0.733168 0.766832 0.500000 Mn\n0.766832 0.266832 0.033665 Mn\n0.516832 0.516832 0.533665 Mn\n0.483168 0.016832 0.000000 Mn\n0.016832 0.483168 0.000000 Mn\n0.983168 0.983168 0.466335 Mn\n0.658320 0.375000 0.783320 Mn\n0.625000 0.408320 0.283320 Mn\n0.158320 0.375000 0.283320 Mn\n0.591680 0.875000 0.216680 Mn\n0.250000 0.250000 0.000000 Mn\n0.750000 0.750000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.750000 0.250000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.074928 0.536301 0.752592 O\n0.783709 0.322336 0.247408 O\n0.574928 0.822336 0.538628 O\n0.463699 0.216291 0.538628 O\n0.677664 0.925072 0.461372 O\n0.177664 0.716291 0.752592 O\n0.963699 0.425072 0.247408 O\n0.283709 0.036301 0.461372 O\n0.175072 0.427664 0.961372 O\n0.466291 0.213699 0.038628 O\n0.675072 0.713699 0.747408 O\n0.572336 0.533709 0.747408 O\n0.786301 0.824928 0.252592 O\n0.286301 0.033709 0.961372 O\n0.072336 0.324928 0.038628 O\n0.966291 0.927664 0.252592 O\n0.532542 0.563120 0.194768 O\n0.368352 0.337774 0.805232 O\n0.032542 0.837774 0.969423 O\n0.460281 0.491483 0.316669 O\n0.436880 0.631648 0.969423 O\n0.162226 0.131648 0.194768 O\n0.936880 0.967458 0.805232 O\n0.868352 0.063120 0.030577 O\n0.789719 0.606388 0.531202 O\n0.075186 0.258517 0.468798 O\n0.289719 0.758517 0.183331 O\n0.393612 0.924814 0.183331 O\n0.741483 0.210281 0.816669 O\n0.241483 0.424814 0.531202 O\n0.893612 0.710281 0.468798 O\n0.575186 0.106388 0.816669 O\n0.381648 0.912226 0.694768 O\n0.087774 0.782542 0.469423 O\n0.313120 0.618352 0.530577 O\n0.813120 0.282542 0.694768 O\n0.587774 0.118352 0.305232 O\n0.217458 0.686880 0.305232 O\n0.881648 0.186880 0.469423 O\n0.717458 0.412226 0.530577 O\n0.674814 0.991483 0.031202 O\n0.008517 0.039719 0.683331 O\n0.356388 0.325186 0.316669 O\n0.856388 0.539719 0.031202 O\n0.508517 0.825186 0.968798 O\n0.960281 0.643612 0.968798 O\n0.174814 0.143612 0.683331 O\n0.662226 0.467458 0.030577 O\n",
"nsites": 80,
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"elements": [
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],
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"density": 4.580059544277464,
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"volume": 876.8759400705213,
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"formula_full": "Mn28 Si4 O48",
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"energy": -694.6892972200001,
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"spacegroup": 142
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{
"id": "mp-532537",
"created_at": "2022-09-04T14:44:07.388217Z",
"structure_string": "Ca8 Mn8 V12 Ag4 O48\n1.0\n-6.370663 6.370663 6.422836\n6.370663 -6.370663 6.422836\n6.370663 6.370663 -6.422836\nCa Mn V Ag O\n8 8 12 4 48\ndirect\n0.625000 0.253812 0.128812 Ca\n0.246188 0.875000 0.871188 Ca\n0.625000 0.753812 0.628812 Ca\n0.003812 0.375000 0.128812 Ca\n0.746188 0.875000 0.371188 Ca\n0.125000 0.496188 0.871188 Ca\n0.503812 0.375000 0.628812 Ca\n0.125000 0.996188 0.371188 Ca\n0.375000 0.125000 0.750000 Mn\n0.375000 0.125000 0.250000 Mn\n0.875000 0.625000 0.750000 Mn\n0.375000 0.625000 0.750000 Mn\n0.375000 0.625000 0.250000 Mn\n0.875000 0.125000 0.250000 Mn\n0.875000 0.125000 0.750000 Mn\n0.875000 0.625000 0.250000 Mn\n0.752964 0.375000 0.877964 V\n0.125000 0.747036 0.122036 V\n0.750000 0.250000 0.500000 V\n0.250000 0.750000 0.500000 V\n0.625000 0.002964 0.877964 V\n0.497036 0.875000 0.122036 V\n0.252964 0.375000 0.377964 V\n0.125000 0.247036 0.622036 V\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.625000 0.502964 0.377964 V\n0.997036 0.875000 0.622036 V\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.750000 0.750000 0.000000 Ag\n0.250000 0.250000 0.000000 Ag\n0.575151 0.227388 0.462794 O\n0.766187 0.509429 0.340496 O\n0.788301 0.415738 0.058124 O\n0.574309 0.233813 0.743242 O\n0.266187 0.925691 0.256758 O\n0.272612 0.924849 0.537206 O\n0.480177 0.038301 0.872563 O\n0.668933 0.009429 0.743242 O\n0.769823 0.142387 0.058124 O\n0.772612 0.235406 0.347763 O\n0.990571 0.733813 0.659504 O\n0.165738 0.607613 0.127437 O\n0.461699 0.019823 0.127437 O\n0.075151 0.612357 0.347763 O\n0.387643 0.735406 0.462794 O\n0.892387 0.334262 0.872563 O\n0.264594 0.727388 0.652237 O\n0.084262 0.711699 0.941876 O\n0.764594 0.112357 0.537206 O\n0.581067 0.824309 0.840496 O\n0.675691 0.918933 0.159504 O\n0.357613 0.730177 0.941876 O\n0.490571 0.831067 0.256758 O\n0.862357 0.825151 0.847763 O\n0.259429 0.418933 0.243242 O\n0.887643 0.424849 0.652237 O\n0.392387 0.519823 0.558124 O\n0.074309 0.331067 0.340496 O\n0.168933 0.425691 0.659504 O\n0.985406 0.137643 0.962794 O\n0.665738 0.538301 0.558124 O\n0.485406 0.522612 0.847763 O\n0.857613 0.915738 0.627437 O\n0.362357 0.514594 0.037206 O\n0.674849 0.637643 0.152237 O\n0.288301 0.230177 0.372563 O\n0.584262 0.642387 0.372563 O\n0.759429 0.516187 0.840496 O\n0.977388 0.014594 0.152237 O\n0.980177 0.107613 0.441876 O\n0.081067 0.240571 0.756758 O\n0.269823 0.211699 0.627437 O\n0.477388 0.325151 0.962794 O\n0.483813 0.324309 0.243242 O\n0.175691 0.016187 0.756758 O\n0.961699 0.834262 0.441876 O\n0.983813 0.740571 0.159504 O\n0.174849 0.022612 0.037206 O\n",
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"density": 4.094238957102675,
"density_atomic": 0.07672447027089621,
"volume": 1042.6921126667758,
"volume_molar": 7.849048339776378,
"formula_full": "Ca8 Mn8 V12 Ag4 O48",
"formula_reduced": "Ca2Mn2V3AgO12",
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"energy": -645.53932846,
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"spacegroup": 142
},
{
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{
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}