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{
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{
"id": "mp-733680",
"created_at": "2022-09-04T14:45:58.080980Z",
"structure_string": "Mn16 Si12 As4 H4 O52\n1.0\n20.244756 0.000000 0.000000\n0.000000 6.774342 0.000000\n0.000000 5.998180 7.635247\nMn Si As H O\n16 12 4 4 52\ndirect\n0.148019 0.595511 0.646453 Mn\n0.351981 0.595511 0.146453 Mn\n0.851981 0.404489 0.353547 Mn\n0.648019 0.404489 0.853547 Mn\n0.084153 0.001425 0.954713 Mn\n0.415847 0.001425 0.454713 Mn\n0.915847 0.998575 0.045287 Mn\n0.584153 0.998575 0.545287 Mn\n0.008336 0.484642 0.251588 Mn\n0.491664 0.484642 0.751588 Mn\n0.991664 0.515358 0.748412 Mn\n0.508336 0.515358 0.248412 Mn\n0.245506 0.085959 0.362129 Mn\n0.254494 0.085959 0.862129 Mn\n0.754494 0.914041 0.637871 Mn\n0.745506 0.914041 0.137871 Mn\n0.867212 0.849654 0.417429 Si\n0.632788 0.849654 0.917429 Si\n0.132788 0.150346 0.582571 Si\n0.367212 0.150346 0.082571 Si\n0.019627 0.894193 0.338734 Si\n0.480373 0.894193 0.838734 Si\n0.980373 0.105807 0.661266 Si\n0.519627 0.105807 0.161266 Si\n0.097900 0.387105 0.062555 Si\n0.402100 0.387105 0.562555 Si\n0.902100 0.612895 0.937445 Si\n0.597900 0.612895 0.437445 Si\n0.800880 0.357880 0.709324 As\n0.699120 0.357880 0.209324 As\n0.199120 0.642120 0.290676 As\n0.300880 0.642120 0.790676 As\n0.203256 0.358961 0.016270 H\n0.296744 0.358961 0.516270 H\n0.796744 0.641039 0.983730 H\n0.703256 0.641039 0.483730 H\n0.736791 0.552517 0.674760 O\n0.763209 0.552517 0.174760 O\n0.263209 0.447483 0.325240 O\n0.236791 0.447483 0.825240 O\n0.819469 0.120216 0.920930 O\n0.680531 0.120216 0.420930 O\n0.180531 0.879784 0.079070 O\n0.319469 0.879784 0.579070 O\n0.790689 0.257913 0.586907 O\n0.709311 0.257913 0.086907 O\n0.209311 0.742087 0.413093 O\n0.290689 0.742087 0.913093 O\n0.870097 0.563770 0.619177 O\n0.629903 0.563770 0.119177 O\n0.129903 0.436230 0.380823 O\n0.370097 0.436230 0.880823 O\n0.842527 0.805298 0.277637 O\n0.657473 0.805298 0.777637 O\n0.157473 0.194702 0.722363 O\n0.342527 0.194702 0.222363 O\n0.823770 0.040652 0.426508 O\n0.676230 0.040652 0.926508 O\n0.176230 0.959348 0.573492 O\n0.323770 0.959348 0.073492 O\n0.944669 0.938347 0.381875 O\n0.555331 0.938347 0.881875 O\n0.055331 0.061653 0.618125 O\n0.444669 0.061653 0.118125 O\n0.052661 0.676008 0.526450 O\n0.447339 0.676008 0.026450 O\n0.947339 0.323992 0.473550 O\n0.552661 0.323992 0.973550 O\n0.015344 0.849018 0.191586 O\n0.484656 0.849018 0.691586 O\n0.984656 0.150982 0.808414 O\n0.515344 0.150982 0.308414 O\n0.056950 0.168033 0.245943 O\n0.443050 0.168033 0.745943 O\n0.943050 0.831967 0.754057 O\n0.556950 0.831967 0.254057 O\n0.177723 0.319742 0.119061 O\n0.322277 0.319742 0.619061 O\n0.822277 0.680258 0.880939 O\n0.677723 0.680258 0.380939 O\n0.085825 0.377236 0.899678 O\n0.414175 0.377236 0.399678 O\n0.914175 0.622764 0.100322 O\n0.585825 0.622764 0.600322 O\n0.070589 0.639445 0.026235 O\n0.429411 0.639445 0.526235 O\n0.929411 0.360555 0.973765 O\n0.570589 0.360555 0.473765 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Mn",
"Si",
"As",
"H",
"O"
],
"chemical_system": "As-H-Mn-O-Si",
"density": 3.729342448156981,
"density_atomic": 0.08403881428719445,
"volume": 1047.1351927844744,
"volume_molar": 7.165904006474819,
"formula_full": "Mn16 Si12 As4 H4 O52",
"formula_reduced": "Mn4Si3AsHO13",
"formula_anonymous": "ABC3D4E13",
"energy": -719.0446153700002,
"energy_per_atom": -8.170961538295456,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -656.63261537,
"band_gap": 2.2148000000000003,
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"is_magnetic": true,
"total_magnetization": 79.9994447,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.358000Z",
"spacegroup": 14
},
{
"id": "mp-743862",
"created_at": "2022-09-04T14:40:27.795980Z",
"structure_string": "Ca8 Y4 Fe16 Sb4 O48\n1.0\n10.973872 0.000000 0.000000\n-3.645011 10.360314 0.000000\n-3.642562 -5.168550 8.987859\nCa Y Fe Sb O\n8 4 16 4 48\ndirect\n0.250087 0.621914 0.879831 Ca\n0.618832 0.239579 0.373861 Ca\n0.875902 0.121206 0.241793 Ca\n0.249629 0.120672 0.368828 Ca\n0.750371 0.879328 0.631172 Ca\n0.124098 0.878794 0.758207 Ca\n0.381168 0.760421 0.626139 Ca\n0.749913 0.378086 0.120169 Ca\n0.630194 0.368177 0.754716 Y\n0.124391 0.254872 0.883845 Y\n0.369806 0.631823 0.245284 Y\n0.875609 0.745128 0.116155 Y\n0.876778 0.630461 0.754843 Fe\n0.626399 0.749027 0.875598 Fe\n0.249467 0.873506 0.128824 Fe\n0.872926 0.253618 0.628538 Fe\n0.250869 0.374244 0.629868 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.623675 0.872837 0.249105 Fe\n0.376325 0.127164 0.750895 Fe\n0.500000 0.000000 0.500000 Fe\n0.127074 0.746382 0.371462 Fe\n0.750533 0.126494 0.871176 Fe\n0.749131 0.625756 0.370132 Fe\n0.000000 0.500000 0.000000 Fe\n0.373601 0.250973 0.124402 Fe\n0.123222 0.369539 0.245157 Fe\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.301791 0.882163 0.978610 O\n0.674966 0.477481 0.600885 O\n0.421965 0.302589 0.325901 O\n0.022724 0.617492 0.699450 O\n0.477701 0.800833 0.881757 O\n0.199072 0.521025 0.617169 O\n0.881723 0.301588 0.478069 O\n0.024792 0.398415 0.824433 O\n0.403532 0.024145 0.322442 O\n0.678472 0.209482 0.587439 O\n0.620350 0.023036 0.198629 O\n0.626139 0.595876 0.919111 O\n0.081617 0.177179 0.202185 O\n0.407451 0.382927 0.584232 O\n0.293503 0.413644 0.822715 O\n0.096920 0.175414 0.478221 O\n0.873102 0.580013 0.903298 O\n0.821856 0.898052 0.025927 O\n0.923870 0.099516 0.622244 O\n0.205876 0.675995 0.084919 O\n0.578042 0.874064 0.399215 O\n0.825565 0.918086 0.299543 O\n0.526079 0.324134 0.899521 O\n0.089601 0.909715 0.119352 O\n0.910399 0.090285 0.880648 O\n0.473921 0.675866 0.100479 O\n0.174435 0.081914 0.700457 O\n0.421958 0.125936 0.600785 O\n0.794123 0.324005 0.915081 O\n0.076130 0.900484 0.377756 O\n0.178144 0.101948 0.974073 O\n0.126898 0.419987 0.096702 O\n0.903080 0.824586 0.521779 O\n0.706497 0.586356 0.177285 O\n0.592549 0.617073 0.415768 O\n0.918383 0.822821 0.797815 O\n0.373861 0.404124 0.080889 O\n0.379650 0.976964 0.801371 O\n0.321528 0.790518 0.412561 O\n0.596468 0.975855 0.677558 O\n0.975208 0.601585 0.175567 O\n0.118277 0.698412 0.521931 O\n0.800928 0.478975 0.382831 O\n0.522299 0.199167 0.118243 O\n0.977276 0.382508 0.300550 O\n0.578035 0.697411 0.674099 O\n0.325034 0.522519 0.399115 O\n0.698209 0.117837 0.021390 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Ca",
"Y",
"Fe",
"Sb",
"O"
],
"chemical_system": "Ca-Fe-O-Sb-Y",
"density": 4.590335756176701,
"density_atomic": 0.07828903282943363,
"volume": 1021.8544936465624,
"volume_molar": 7.692189496222657,
"formula_full": "Ca8 Y4 Fe16 Sb4 O48",
"formula_reduced": "Ca2YFe4SbO12",
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"energy": -623.15224798,
"energy_per_atom": -7.7894030997499994,
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"updated_at": "2021-11-28T01:35:07.033000Z",
"spacegroup": 2
},
{
"id": "mp-757675",
"created_at": "2022-09-04T14:39:27.728327Z",
"structure_string": "Li16 Mn16 P16 O64\n1.0\n5.144118 0.000000 0.000000\n0.000000 13.879219 0.000000\n0.000000 0.105246 18.284570\nLi Mn P O\n16 16 16 64\ndirect\n0.774656 0.147678 0.939549 Li\n0.218284 0.170822 0.724530 Li\n0.842507 0.259460 0.632391 Li\n0.709341 0.263757 0.113157 Li\n0.209341 0.236243 0.386843 Li\n0.342507 0.240540 0.867609 Li\n0.718284 0.329178 0.775470 Li\n0.274656 0.352322 0.560451 Li\n0.725344 0.647678 0.439549 Li\n0.281716 0.670822 0.224530 Li\n0.657493 0.759460 0.132391 Li\n0.790659 0.763757 0.613157 Li\n0.290659 0.736243 0.886843 Li\n0.157493 0.740540 0.367609 Li\n0.781716 0.829178 0.275470 Li\n0.225344 0.852322 0.060451 Li\n0.757915 0.000714 0.118945 Mn\n0.245220 0.001808 0.371524 Mn\n0.264572 0.114516 0.195350 Mn\n0.703082 0.115765 0.454448 Mn\n0.203082 0.384235 0.045552 Mn\n0.764572 0.385484 0.304650 Mn\n0.745220 0.498192 0.128476 Mn\n0.257915 0.499286 0.381055 Mn\n0.742085 0.500714 0.618945 Mn\n0.254780 0.501808 0.871524 Mn\n0.235428 0.614516 0.695350 Mn\n0.796918 0.615765 0.954448 Mn\n0.296918 0.884235 0.545552 Mn\n0.735428 0.885484 0.804650 Mn\n0.754780 0.998192 0.628476 Mn\n0.242085 0.999286 0.881055 Mn\n0.756791 0.115631 0.785446 P\n0.217073 0.121208 0.541977 P\n0.297162 0.132657 0.035865 P\n0.749587 0.134543 0.290007 P\n0.249587 0.365457 0.209993 P\n0.797162 0.367343 0.464135 P\n0.717073 0.378792 0.958023 P\n0.256791 0.384369 0.714554 P\n0.743209 0.615631 0.285446 P\n0.282927 0.621208 0.041977 P\n0.202838 0.632657 0.535865 P\n0.750413 0.634543 0.790007 P\n0.250413 0.865457 0.709993 P\n0.702838 0.867343 0.964135 P\n0.782927 0.878792 0.458023 P\n0.243209 0.884369 0.214554 P\n0.601526 0.027041 0.814301 O\n0.397345 0.042503 0.575255 O\n0.094764 0.060135 0.066536 O\n0.928823 0.083922 0.544705 O\n0.397110 0.102727 0.958202 O\n0.865013 0.102213 0.706271 O\n0.864326 0.089869 0.218722 O\n0.465610 0.098097 0.302359 O\n0.921284 0.103133 0.356884 O\n0.996426 0.132226 0.837073 O\n0.290871 0.131458 0.458680 O\n0.535817 0.134811 0.090770 O\n0.560395 0.200595 0.783308 O\n0.229735 0.216601 0.582616 O\n0.180308 0.234648 0.031657 O\n0.748673 0.244153 0.286936 O\n0.248673 0.255847 0.213064 O\n0.680308 0.265352 0.468343 O\n0.729735 0.283399 0.917384 O\n0.060395 0.299405 0.716692 O\n0.035817 0.365189 0.409230 O\n0.790871 0.368542 0.041320 O\n0.496426 0.367774 0.662927 O\n0.421284 0.396867 0.143116 O\n0.965610 0.401903 0.197641 O\n0.365013 0.397787 0.793729 O\n0.364326 0.410131 0.281278 O\n0.897110 0.397273 0.541798 O\n0.428823 0.416078 0.955295 O\n0.594764 0.439865 0.433464 O\n0.897345 0.457497 0.924745 O\n0.101526 0.472959 0.685699 O\n0.898474 0.527041 0.314301 O\n0.102655 0.542503 0.075255 O\n0.405236 0.560135 0.566536 O\n0.571177 0.583922 0.044705 O\n0.102890 0.602727 0.458202 O\n0.635674 0.589869 0.718722 O\n0.634987 0.602213 0.206271 O\n0.034390 0.598097 0.802359 O\n0.578716 0.603133 0.856884 O\n0.503574 0.632226 0.337073 O\n0.209129 0.631458 0.958680 O\n0.964183 0.634811 0.590770 O\n0.939605 0.700595 0.283308 O\n0.270265 0.716601 0.082616 O\n0.319692 0.734648 0.531657 O\n0.751327 0.744153 0.786936 O\n0.251327 0.755847 0.713064 O\n0.819692 0.765352 0.968343 O\n0.770265 0.783399 0.417384 O\n0.439605 0.799405 0.216692 O\n0.464183 0.865189 0.909230 O\n0.709129 0.868542 0.541320 O\n0.003574 0.867774 0.162927 O\n0.078716 0.896867 0.643116 O\n0.534390 0.901903 0.697641 O\n0.135674 0.910131 0.781278 O\n0.134987 0.897787 0.293729 O\n0.602890 0.897273 0.041798 O\n0.071177 0.916078 0.455295 O\n0.905236 0.939865 0.933464 O\n0.602655 0.957497 0.424745 O\n0.398474 0.972959 0.185699 O\n",
"nsites": 112,
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"elements": [
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"P",
"O"
],
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"density_atomic": 0.08579407978967546,
"volume": 1305.4513816637286,
"volume_molar": 7.0192964068888015,
"formula_full": "Li16 Mn16 P16 O64",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -866.10517725,
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"updated_at": "2021-11-28T01:34:38.416000Z",
"spacegroup": 14
},
{
"id": "mp-15734",
"created_at": "2022-09-04T14:48:13.568669Z",
"structure_string": "K4 Mn16 P12 O48\n1.0\n6.449438 0.000000 0.000000\n0.000000 10.029314 0.000000\n0.000000 0.000000 16.889587\nK Mn P O\n4 16 12 48\ndirect\n0.500000 0.788170 0.035527 K\n0.000000 0.711830 0.535527 K\n0.000000 0.288170 0.464473 K\n0.500000 0.211830 0.964473 K\n0.252340 0.247281 0.201357 Mn\n0.752340 0.252719 0.701357 Mn\n0.747660 0.247281 0.201357 Mn\n0.747660 0.752719 0.798643 Mn\n0.500000 0.476765 0.361162 Mn\n0.500000 0.523235 0.638838 Mn\n0.000000 0.976765 0.138838 Mn\n0.000000 0.023235 0.861162 Mn\n0.500000 0.040497 0.403982 Mn\n0.500000 0.959503 0.596018 Mn\n0.000000 0.540497 0.096018 Mn\n0.000000 0.459503 0.903982 Mn\n0.252340 0.752719 0.798643 Mn\n0.247660 0.747281 0.298643 Mn\n0.247660 0.252719 0.701357 Mn\n0.752340 0.747281 0.298643 Mn\n0.500000 0.715982 0.463906 P\n0.500000 0.284018 0.536094 P\n0.000000 0.215982 0.036094 P\n0.000000 0.784018 0.963906 P\n0.000000 0.458131 0.285686 P\n0.000000 0.541869 0.714314 P\n0.500000 0.958131 0.214314 P\n0.500000 0.459136 0.831530 P\n0.500000 0.041869 0.785686 P\n0.000000 0.959136 0.668470 P\n0.500000 0.540864 0.168470 P\n0.000000 0.040864 0.331530 P\n0.500000 0.869524 0.478005 O\n0.500000 0.130476 0.521995 O\n0.000000 0.369524 0.021995 O\n0.000000 0.630476 0.978005 O\n0.801878 0.591814 0.673131 O\n0.801878 0.408186 0.326869 O\n0.698122 0.091814 0.826869 O\n0.698122 0.908186 0.173131 O\n0.198122 0.408186 0.326869 O\n0.198122 0.591814 0.673131 O\n0.301878 0.908186 0.173131 O\n0.301878 0.091814 0.826869 O\n0.306682 0.327392 0.586104 O\n0.306682 0.672608 0.413896 O\n0.193318 0.827392 0.913896 O\n0.193318 0.172608 0.086104 O\n0.693318 0.672608 0.413896 O\n0.693318 0.327392 0.586104 O\n0.806682 0.172608 0.086104 O\n0.195372 0.916664 0.623373 O\n0.806682 0.827392 0.913896 O\n0.500000 0.648138 0.544835 O\n0.000000 0.851862 0.044835 O\n0.000000 0.148138 0.955165 O\n0.000000 0.112077 0.246500 O\n0.000000 0.887923 0.753500 O\n0.500000 0.612077 0.253500 O\n0.500000 0.387923 0.746500 O\n0.500000 0.893261 0.300481 O\n0.500000 0.106739 0.699519 O\n0.000000 0.393261 0.199519 O\n0.000000 0.606739 0.800481 O\n0.500000 0.613898 0.815623 O\n0.500000 0.386102 0.184377 O\n0.000000 0.113898 0.684377 O\n0.000000 0.886102 0.315623 O\n0.500000 0.886780 0.775314 O\n0.500000 0.113220 0.224686 O\n0.000000 0.386780 0.724686 O\n0.000000 0.613220 0.275314 O\n0.695372 0.416664 0.876627 O\n0.695372 0.583336 0.123373 O\n0.804628 0.916664 0.623373 O\n0.804628 0.083336 0.376627 O\n0.304628 0.583336 0.123373 O\n0.304628 0.416664 0.876627 O\n0.195372 0.083336 0.376627 O\n0.500000 0.351862 0.455165 O\n",
"nsites": 80,
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"elements": [
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"P",
"O"
],
"chemical_system": "K-Mn-O-P",
"density": 3.3060381585651335,
"density_atomic": 0.07322811525637624,
"volume": 1092.4765675030003,
"volume_molar": 8.223809583130885,
"formula_full": "K4 Mn16 P12 O48",
"formula_reduced": "KMn4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -658.64418222,
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"spacegroup": 58
},
{
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{
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{
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"structure_string": "La16 Sm16 Co28 Ag4 O80\n1.0\n-0.000218 0.002959 10.782092\n11.435297 -0.002072 0.000743\n-5.720429 15.816160 -5.386455\nLa Sm Co Ag O\n16 16 28 4 80\ndirect\n0.309209 0.062289 0.611238 La\n0.310473 0.565417 0.615850 La\n0.805023 0.065831 0.609839 La\n0.808776 0.566845 0.613965 La\n0.196763 0.433359 0.386546 La\n0.194199 0.437794 0.887403 La\n0.696595 0.433050 0.386966 La\n0.692252 0.932670 0.384550 La\n0.058276 0.296182 0.611500 La\n0.057395 0.801892 0.614208 La\n0.558917 0.297029 0.613173 La\n0.444931 0.203688 0.385958 La\n0.445232 0.199537 0.888025 La\n0.944856 0.200923 0.384890 La\n0.944990 0.205562 0.890307 La\n0.944744 0.702133 0.386238 La\n0.301232 0.068962 0.108963 Sm\n0.301975 0.566784 0.110701 Sm\n0.803851 0.067191 0.110239 Sm\n0.804586 0.563724 0.110454 Sm\n0.196440 0.930381 0.386916 Sm\n0.192150 0.936806 0.891382 Sm\n0.693839 0.434222 0.890535 Sm\n0.692937 0.933967 0.890372 Sm\n0.053097 0.292979 0.110084 Sm\n0.055839 0.793543 0.111136 Sm\n0.553291 0.293484 0.109971 Sm\n0.553367 0.793366 0.110615 Sm\n0.556751 0.791812 0.610321 Sm\n0.446037 0.708053 0.388696 Sm\n0.445385 0.705663 0.891197 Sm\n0.942263 0.708408 0.891373 Sm\n0.005993 0.000403 0.002290 Co\n0.007762 0.999617 0.500737 Co\n0.004538 0.501557 0.000553 Co\n0.004151 0.498894 0.495331 Co\n0.509225 0.001018 0.007006 Co\n0.503372 0.997462 0.496925 Co\n0.509634 0.502555 0.006024 Co\n0.504085 0.500505 0.497358 Co\n0.257400 0.253081 0.003585 Co\n0.254093 0.245483 0.494079 Co\n0.259622 0.755759 0.006978 Co\n0.254451 0.746046 0.495102 Co\n0.756780 0.251702 0.003391 Co\n0.754375 0.250000 0.499271 Co\n0.755808 0.748704 0.998847 Co\n0.754226 0.749457 0.499148 Co\n0.106993 0.092453 0.246386 Co\n0.103671 0.099661 0.752951 Co\n0.107653 0.594246 0.246653 Co\n0.598469 0.093454 0.245649 Co\n0.612248 0.094957 0.751503 Co\n0.602710 0.593417 0.246754 Co\n0.617649 0.600259 0.753500 Co\n0.355858 0.406855 0.247022 Co\n0.358399 0.904809 0.247589 Co\n0.854812 0.401898 0.245362 Co\n0.859254 0.408462 0.753365 Co\n0.861249 0.905056 0.752645 Co\n0.119526 0.620293 0.752848 Ag\n0.371589 0.384272 0.751620 Ag\n0.364262 0.882583 0.751895 Ag\n0.864776 0.884513 0.246893 Ag\n0.121621 0.113437 0.478684 O\n0.121373 0.119131 0.986465 O\n0.117539 0.613864 0.472940 O\n0.118034 0.626256 0.985689 O\n0.619504 0.117805 0.483641 O\n0.622980 0.120826 0.987839 O\n0.617757 0.621754 0.482820 O\n0.618968 0.618695 0.980771 O\n0.138644 0.384341 0.024186 O\n0.134177 0.376110 0.509145 O\n0.139062 0.885723 0.022584 O\n0.140957 0.879929 0.518397 O\n0.643131 0.385001 0.027625 O\n0.635115 0.382087 0.514717 O\n0.643514 0.882541 0.026859 O\n0.632116 0.876373 0.515271 O\n0.365440 0.105488 0.474627 O\n0.368135 0.110742 0.986127 O\n0.371609 0.613724 0.474335 O\n0.375415 0.619595 0.990721 O\n0.870455 0.114542 0.484856 O\n0.867651 0.110530 0.983916 O\n0.868003 0.615596 0.480637 O\n0.863579 0.607351 0.972870 O\n0.391904 0.391857 0.027490 O\n0.384977 0.384823 0.511722 O\n0.394699 0.894292 0.032384 O\n0.386465 0.879504 0.509804 O\n0.887278 0.388810 0.020519 O\n0.884493 0.384867 0.513624 O\n0.887677 0.886729 0.017522 O\n0.886098 0.883581 0.516717 O\n0.098559 0.113442 0.139109 O\n0.088021 0.104610 0.640025 O\n0.096559 0.613631 0.138850 O\n0.084935 0.605982 0.623046 O\n0.602523 0.116596 0.142062 O\n0.588236 0.107042 0.638484 O\n0.601559 0.613930 0.141094 O\n0.587415 0.610186 0.638117 O\n0.448322 0.391025 0.357076 O\n0.467652 0.394895 0.879443 O\n0.447560 0.889198 0.358864 O\n0.473557 0.893834 0.879557 O\n0.940812 0.391720 0.357613 O\n0.950195 0.390502 0.863291 O\n0.967236 0.893955 0.373706 O\n0.958826 0.891416 0.863249 O\n0.349410 0.278705 0.140899 O\n0.334077 0.270968 0.622155 O\n0.342415 0.774619 0.140811 O\n0.346535 0.768533 0.624155 O\n0.851011 0.277794 0.138557 O\n0.830710 0.283744 0.639794 O\n0.848799 0.761756 0.123081 O\n0.833498 0.781907 0.639671 O\n0.200127 0.217347 0.357398 O\n0.200459 0.221441 0.864379 O\n0.203912 0.719305 0.355368 O\n0.224112 0.737818 0.879758 O\n0.693708 0.215732 0.358027 O\n0.702665 0.222896 0.863158 O\n0.692125 0.717187 0.358306 O\n0.710504 0.729138 0.863338 O\n0.408090 0.072892 0.244093 O\n0.426739 0.087217 0.750543 O\n0.414094 0.575225 0.248462 O\n0.432618 0.594844 0.756693 O\n0.920399 0.089217 0.244554 O\n0.912128 0.074334 0.750529 O\n0.917935 0.566819 0.244140 O\n0.886786 0.580827 0.755588 O\n0.165044 0.425255 0.243027 O\n0.135146 0.410297 0.749573 O\n0.167990 0.925241 0.248460 O\n0.142503 0.932779 0.756648 O\n0.664811 0.425979 0.244118 O\n0.667851 0.428676 0.755404 O\n0.634896 0.924648 0.245655 O\n0.670267 0.926010 0.751694 O\n",
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"elements": [
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"chemical_system": "Ag-Co-La-O-Sm",
"density": 6.803328542350958,
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"formula_full": "La16 Sm16 Co28 Ag4 O80",
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"updated_at": "2021-11-28T01:35:44.467000Z",
"spacegroup": 1
},
{
"id": "mp-698793",
"created_at": "2022-09-04T14:39:28.535601Z",
"structure_string": "Ba20 Sr4 La8 Fe16 O60\n1.0\n5.973504 10.358943 0.000000\n-5.973504 10.358943 0.000000\n0.000000 0.075444 14.312750\nBa Sr La Fe O\n20 4 8 16 60\ndirect\n0.172522 0.175345 0.917922 Ba\n0.175345 0.172522 0.417922 Ba\n0.000817 0.001752 0.004583 Ba\n0.000142 0.998645 0.754372 Ba\n0.001752 0.000817 0.504583 Ba\n0.998645 0.000142 0.254372 Ba\n0.175236 0.652569 0.917439 Ba\n0.336361 0.333644 0.757439 Ba\n0.176963 0.652337 0.414223 Ba\n0.333644 0.336361 0.257439 Ba\n0.652337 0.176963 0.914223 Ba\n0.652569 0.175236 0.417439 Ba\n0.348638 0.826120 0.667342 Ba\n0.345774 0.824354 0.168334 Ba\n0.824354 0.345774 0.668334 Ba\n0.663516 0.668568 0.505274 Ba\n0.826120 0.348638 0.167342 Ba\n0.668568 0.663516 0.005274 Ba\n0.823050 0.829142 0.663676 Ba\n0.829142 0.823050 0.163676 Ba\n0.044354 0.477225 0.080373 Sr\n0.477225 0.044354 0.580373 Sr\n0.521234 0.522979 0.830440 Sr\n0.522979 0.521234 0.330440 Sr\n0.042445 0.478855 0.579587 La\n0.478855 0.042445 0.079587 La\n0.477715 0.479202 0.581235 La\n0.479202 0.477715 0.081235 La\n0.521513 0.956685 0.828494 La\n0.521940 0.957381 0.332729 La\n0.957381 0.521940 0.832729 La\n0.956685 0.521513 0.328494 La\n0.179885 0.180647 0.669866 Fe\n0.180647 0.179885 0.169866 Fe\n0.177391 0.640944 0.167389 Fe\n0.175844 0.643219 0.667856 Fe\n0.331109 0.333665 0.984544 Fe\n0.333665 0.331109 0.484544 Fe\n0.640944 0.177391 0.667389 Fe\n0.643219 0.175844 0.167856 Fe\n0.358554 0.818504 0.417214 Fe\n0.358744 0.820438 0.920029 Fe\n0.663903 0.668097 0.232846 Fe\n0.668097 0.663903 0.732846 Fe\n0.818504 0.358554 0.917214 Fe\n0.820438 0.358744 0.420029 Fe\n0.820067 0.822741 0.916212 Fe\n0.822741 0.820067 0.416212 Fe\n0.096797 0.096441 0.622431 O\n0.096441 0.096797 0.122431 O\n0.064061 0.333318 0.735776 O\n0.068254 0.327960 0.240567 O\n0.327960 0.068254 0.740567 O\n0.333318 0.064061 0.235776 O\n0.061178 0.605339 0.734942 O\n0.064350 0.607397 0.240206 O\n0.243499 0.253744 0.577436 O\n0.253744 0.243499 0.077436 O\n0.170342 0.413509 0.909759 O\n0.166165 0.416098 0.414626 O\n0.090534 0.811041 0.621224 O\n0.091827 0.808861 0.120052 O\n0.252361 0.500813 0.077490 O\n0.244506 0.504946 0.576910 O\n0.416098 0.166165 0.914626 O\n0.413509 0.170342 0.409759 O\n0.415372 0.413630 0.916602 O\n0.413630 0.415372 0.416602 O\n0.500813 0.252361 0.577490 O\n0.504946 0.244506 0.076910 O\n0.328622 0.603763 0.731623 O\n0.328593 0.604467 0.232440 O\n0.192218 0.902597 0.871027 O\n0.192068 0.901046 0.368776 O\n0.605339 0.061178 0.234942 O\n0.607397 0.064350 0.740206 O\n0.393078 0.672272 0.991129 O\n0.394270 0.671318 0.489817 O\n0.604467 0.328593 0.732440 O\n0.603763 0.328622 0.231623 O\n0.395394 0.935502 0.986258 O\n0.395035 0.933749 0.481973 O\n0.808861 0.091827 0.620052 O\n0.811041 0.090534 0.121224 O\n0.671318 0.394270 0.989817 O\n0.672272 0.393078 0.491129 O\n0.496051 0.756218 0.827880 O\n0.498221 0.754881 0.325906 O\n0.584890 0.585946 0.160003 O\n0.585946 0.584890 0.660003 O\n0.754881 0.498221 0.825906 O\n0.586970 0.829334 0.665883 O\n0.584028 0.834028 0.162356 O\n0.756218 0.496051 0.327880 O\n0.901046 0.192068 0.868776 O\n0.902597 0.192218 0.371027 O\n0.834028 0.584028 0.662356 O\n0.829334 0.586970 0.165883 O\n0.751659 0.751697 0.826843 O\n0.751697 0.751659 0.326843 O\n0.933749 0.395035 0.981973 O\n0.935502 0.395394 0.486258 O\n0.666076 0.935716 0.982614 O\n0.669426 0.935062 0.480094 O\n0.935062 0.669426 0.980094 O\n0.935716 0.666076 0.482614 O\n0.905740 0.906950 0.874037 O\n0.906950 0.905740 0.374037 O\n",
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"formula_full": "Ba20 Sr4 La8 Fe16 O60",
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"updated_at": "2021-11-28T01:34:29.841000Z",
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},
{
"id": "mp-770499",
"created_at": "2022-09-04T14:42:12.238497Z",
"structure_string": "Mn16 P8 O36\n1.0\n11.706241 0.000000 0.000000\n0.000000 6.775220 0.000000\n0.000000 2.303867 9.374328\nMn P O\n16 8 36\ndirect\n0.400099 0.957142 0.881045 Mn\n0.099901 0.957142 0.381045 Mn\n0.619250 0.763811 0.752649 Mn\n0.396663 0.814551 0.533731 Mn\n0.880750 0.763811 0.252649 Mn\n0.103337 0.814551 0.033731 Mn\n0.868138 0.531616 0.679543 Mn\n0.368138 0.468384 0.820457 Mn\n0.631862 0.531616 0.179543 Mn\n0.131862 0.468384 0.320457 Mn\n0.896663 0.185449 0.966269 Mn\n0.119250 0.236189 0.747351 Mn\n0.603337 0.185449 0.466269 Mn\n0.380750 0.236189 0.247351 Mn\n0.900099 0.042858 0.618955 Mn\n0.599901 0.042858 0.118955 Mn\n0.828584 0.705489 0.925433 P\n0.129827 0.760824 0.684705 P\n0.671416 0.705489 0.425433 P\n0.370173 0.760824 0.184705 P\n0.629827 0.239176 0.815295 P\n0.328584 0.294511 0.574567 P\n0.870173 0.239176 0.315295 P\n0.171416 0.294511 0.074567 P\n0.120123 0.891902 0.796419 O\n0.808794 0.819169 0.764173 O\n0.212798 0.859994 0.560155 O\n0.441876 0.752834 0.765248 O\n0.597487 0.834784 0.506468 O\n0.704767 0.673528 0.983813 O\n0.379877 0.891902 0.296419 O\n0.010104 0.769473 0.606268 O\n0.691206 0.819169 0.264173 O\n0.287202 0.859994 0.060155 O\n0.058124 0.752834 0.265248 O\n0.902513 0.834784 0.006468 O\n0.795233 0.673528 0.483813 O\n0.890518 0.508232 0.918280 O\n0.489896 0.769473 0.106268 O\n0.168963 0.543668 0.755967 O\n0.668963 0.456332 0.744033 O\n0.390518 0.491768 0.581720 O\n0.609482 0.508232 0.418280 O\n0.331037 0.543668 0.255967 O\n0.831037 0.456332 0.244033 O\n0.510104 0.230527 0.893732 O\n0.109482 0.491768 0.081720 O\n0.204767 0.326472 0.516187 O\n0.097487 0.165216 0.993532 O\n0.941876 0.247166 0.734752 O\n0.712798 0.140006 0.939845 O\n0.308794 0.180831 0.735827 O\n0.989896 0.230527 0.393732 O\n0.620123 0.108098 0.703581 O\n0.295233 0.326472 0.016187 O\n0.402513 0.165216 0.493532 O\n0.558124 0.247166 0.234752 O\n0.787202 0.140006 0.439845 O\n0.191206 0.180831 0.235827 O\n0.879877 0.108098 0.203581 O\n",
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},
{
"id": "mp-531419",
"created_at": "2022-09-04T14:40:06.762602Z",
"structure_string": "Mn16 V16 O52\n1.0\n7.030493 0.000000 0.000000\n-0.812341 7.817264 0.000000\n-3.437676 -1.207466 20.696349\nMn V O\n16 16 52\ndirect\n0.873580 0.640232 0.954137 Mn\n0.733453 0.754025 0.202616 Mn\n0.616728 0.877502 0.457240 Mn\n0.383272 0.122498 0.542760 Mn\n0.499047 0.014396 0.704549 Mn\n0.266547 0.245975 0.797384 Mn\n0.359602 0.128463 0.954068 Mn\n0.126420 0.359768 0.045863 Mn\n0.246962 0.267985 0.203499 Mn\n0.019403 0.504426 0.296929 Mn\n0.885017 0.610406 0.548093 Mn\n0.114983 0.389594 0.451907 Mn\n0.980597 0.495574 0.703071 Mn\n0.753038 0.732015 0.796501 Mn\n0.640398 0.871537 0.045932 Mn\n0.500953 0.985604 0.295451 Mn\n0.901176 0.189443 0.564917 V\n0.785099 0.306017 0.826123 V\n0.645301 0.454319 0.063548 V\n0.354699 0.545681 0.936452 V\n0.537333 0.559649 0.325461 V\n0.214901 0.693983 0.173877 V\n0.404606 0.680359 0.577719 V\n0.098824 0.810557 0.435083 V\n0.270453 0.831960 0.812863 V\n0.985657 0.908261 0.689448 V\n0.159731 0.933122 0.076003 V\n0.840269 0.066878 0.923997 V\n0.014343 0.091739 0.310552 V\n0.729547 0.168040 0.187137 V\n0.595394 0.319641 0.422281 V\n0.462667 0.440351 0.674539 V\n0.091263 0.194133 0.521505 O\n0.776137 0.505648 0.861670 O\n0.972398 0.307164 0.782511 O\n0.039412 0.947245 0.373879 O\n0.579819 0.645303 0.977995 O\n0.642204 0.644697 0.106975 O\n0.844346 0.442378 0.025941 O\n0.960588 0.052755 0.626121 O\n0.676175 0.099325 0.523408 O\n0.471232 0.243666 0.636547 O\n0.566136 0.212270 0.784186 O\n0.693037 0.314242 0.125867 O\n0.155654 0.557622 0.974059 O\n0.357796 0.355303 0.893026 O\n0.420181 0.354697 0.022005 O\n0.433864 0.787730 0.215814 O\n0.725198 0.563010 0.282043 O\n0.528768 0.756334 0.363453 O\n0.323825 0.900675 0.476592 O\n0.596698 0.677284 0.537111 O\n0.398736 0.875832 0.615995 O\n0.210053 0.013158 0.732057 O\n0.474400 0.816580 0.778202 O\n0.270547 0.018810 0.858608 O\n0.058838 0.162500 0.965407 O\n0.148812 0.132526 0.111487 O\n0.347475 0.935000 0.032620 O\n0.223863 0.494352 0.138330 O\n0.027602 0.692836 0.217489 O\n0.317330 0.465363 0.284515 O\n0.908737 0.805867 0.478495 O\n0.110071 0.616917 0.395359 O\n0.186621 0.583117 0.535476 O\n0.306963 0.685758 0.874133 O\n0.781087 0.931913 0.722334 O\n0.980958 0.719506 0.644147 O\n0.042933 0.731482 0.770255 O\n0.851188 0.867474 0.888513 O\n0.652525 0.065000 0.967380 O\n0.941162 0.837500 0.034593 O\n0.957067 0.268518 0.229745 O\n0.218913 0.068087 0.277666 O\n0.019042 0.280494 0.355853 O\n0.813379 0.416883 0.464524 O\n0.889929 0.383083 0.604641 O\n0.682670 0.534637 0.715485 O\n0.525600 0.183420 0.221798 O\n0.729453 0.981190 0.141392 O\n0.789947 0.986842 0.267943 O\n0.601264 0.124168 0.384005 O\n0.403302 0.322716 0.462889 O\n0.274802 0.436990 0.717957 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Mn",
"V",
"O"
],
"chemical_system": "Mn-O-V",
"density": 3.687697456998455,
"density_atomic": 0.07384906272708917,
"volume": 1137.455194393243,
"volume_molar": 8.154661058130085,
"formula_full": "Mn16 V16 O52",
"formula_reduced": "Mn4V4O13",
"formula_anonymous": "A4B4C13",
"energy": -733.7849503,
"energy_per_atom": -8.735535122619048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -644.1729503,
"band_gap": 1.5289,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.9976122,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.306000Z",
"spacegroup": 2
},
{
"id": "mp-1182700",
"created_at": "2022-09-04T14:39:58.723681Z",
"structure_string": "Fe16 H16 O32\n1.0\n6.162333 0.000000 0.000000\n0.026251 9.224518 0.000000\n0.017600 1.171314 11.284021\nFe H O\n16 16 32\ndirect\n0.012106 0.312939 0.117928 Fe\n0.998845 0.176728 0.625885 Fe\n0.750929 0.826740 0.609309 Fe\n0.750345 0.690880 0.121837 Fe\n0.999610 0.703304 0.852196 Fe\n0.009566 0.841422 0.328839 Fe\n0.750413 0.212779 0.352761 Fe\n0.754365 0.321918 0.841976 Fe\n0.492414 0.311639 0.116374 Fe\n0.504160 0.196290 0.626842 Fe\n0.260689 0.827846 0.607233 Fe\n0.258682 0.705729 0.125447 Fe\n0.506626 0.707549 0.836718 Fe\n0.490832 0.849838 0.335331 Fe\n0.258033 0.216485 0.353532 Fe\n0.253456 0.357356 0.836253 Fe\n0.004770 0.023223 0.461457 H\n0.978576 0.462452 0.666868 H\n0.739960 0.524874 0.957420 H\n0.860944 0.925585 0.112274 H\n0.027252 0.631054 0.566111 H\n0.018219 0.540908 0.285419 H\n0.736657 0.073035 0.164422 H\n0.739377 0.448385 0.203233 H\n0.750815 0.027462 0.787758 H\n0.516992 0.491081 0.674866 H\n0.209587 0.946923 0.798155 H\n0.504671 0.017141 0.488901 H\n0.498132 0.551365 0.290560 H\n0.256747 0.057448 0.167428 H\n0.254864 0.505151 0.001754 H\n0.337906 0.101817 0.840548 H\n0.003980 0.342556 0.293679 O\n0.005799 0.057504 0.371813 O\n0.998087 0.367591 0.712958 O\n0.005152 0.294113 0.946975 O\n0.763020 0.835929 0.793048 O\n0.753212 0.547039 0.871132 O\n0.780921 0.890909 0.184558 O\n0.753390 0.802835 0.431687 O\n0.004354 0.676609 0.639218 O\n0.007263 0.972213 0.595129 O\n0.007906 0.644505 0.249362 O\n0.001760 0.738456 0.017739 O\n0.750398 0.180164 0.162250 O\n0.752296 0.464629 0.115341 O\n0.751060 0.134343 0.757665 O\n0.754683 0.241159 0.522754 O\n0.504705 0.347548 0.293526 O\n0.503240 0.060705 0.370799 O\n0.511557 0.387325 0.711636 O\n0.501422 0.290997 0.945697 O\n0.240282 0.843421 0.793396 O\n0.249557 0.562559 0.864095 O\n0.257702 0.888324 0.205832 O\n0.250548 0.790281 0.440280 O\n0.503045 0.690390 0.659787 O\n0.503816 0.982030 0.585408 O\n0.509236 0.652759 0.250524 O\n0.507013 0.730715 0.013464 O\n0.253659 0.170191 0.163735 O\n0.254393 0.469997 0.090575 O\n0.272973 0.149845 0.768158 O\n0.250994 0.239407 0.526190 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Fe",
"H",
"O"
],
"chemical_system": "Fe-H-O",
"density": 3.6802920695424275,
"density_atomic": 0.09977626499314633,
"volume": 641.4351148982795,
"volume_molar": 6.035644609881581,
"formula_full": "Fe16 H16 O32",
"formula_reduced": "FeHO2",
"formula_anonymous": "ABC2",
"energy": -440.5493485,
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"formation_energy": null,
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"energy_uncorrected": -382.4693485,
"band_gap": 1.5858,
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"is_magnetic": true,
"total_magnetization": 79.9971584,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.723000Z",
"spacegroup": 1
}
]
}