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{
"id": "mp-1207884",
"created_at": "2022-09-04T14:39:20.927932Z",
"structure_string": "Zn16 Fe16 P16 O80\n1.0\n-9.262497 0.000000 3.053823\n-0.105097 0.000000 -12.080891\n0.000000 -12.879851 0.000000\nZn Fe P O\n16 16 16 80\ndirect\n0.295702 0.806291 0.760084 Zn\n0.704298 0.193709 0.239916 Zn\n0.704298 0.693709 0.260084 Zn\n0.295702 0.306291 0.739916 Zn\n0.545150 0.905331 0.569611 Zn\n0.454850 0.094669 0.430389 Zn\n0.454850 0.594669 0.069611 Zn\n0.545150 0.405331 0.930389 Zn\n0.959962 0.587932 0.180450 Zn\n0.040038 0.412068 0.819550 Zn\n0.040038 0.912068 0.680450 Zn\n0.959962 0.087932 0.319550 Zn\n0.800422 0.803217 0.488716 Zn\n0.199578 0.196783 0.511284 Zn\n0.199578 0.696783 0.988716 Zn\n0.800422 0.303217 0.011284 Zn\n0.478082 0.613362 0.569544 Fe\n0.521918 0.386638 0.430456 Fe\n0.521918 0.886638 0.069544 Fe\n0.478082 0.113362 0.930456 Fe\n0.778547 0.800385 0.007247 Fe\n0.221453 0.199615 0.992753 Fe\n0.221453 0.699615 0.507247 Fe\n0.778547 0.300385 0.492753 Fe\n0.980340 0.620962 0.678362 Fe\n0.019660 0.379038 0.321638 Fe\n0.019660 0.879038 0.178362 Fe\n0.980340 0.120962 0.821638 Fe\n0.716537 0.697918 0.740276 Fe\n0.283463 0.302082 0.259724 Fe\n0.283463 0.802082 0.240276 Fe\n0.716537 0.197918 0.759724 Fe\n0.879054 0.577478 0.926462 P\n0.120946 0.422522 0.073538 P\n0.120946 0.922522 0.426462 P\n0.879054 0.077478 0.573538 P\n0.884928 0.573139 0.422531 P\n0.115072 0.426861 0.577469 P\n0.115072 0.926861 0.922531 P\n0.884928 0.073139 0.077469 P\n0.379642 0.574637 0.826472 P\n0.620358 0.425363 0.173528 P\n0.620358 0.925363 0.326472 P\n0.379642 0.074637 0.673528 P\n0.618666 0.921662 0.821963 P\n0.381334 0.078338 0.178037 P\n0.381334 0.578338 0.321963 P\n0.618666 0.421662 0.678037 P\n0.470819 0.546312 0.914560 O\n0.529181 0.453688 0.085440 O\n0.529181 0.953688 0.414560 O\n0.470819 0.046312 0.585440 O\n0.989099 0.619426 0.515736 O\n0.010901 0.380574 0.484264 O\n0.010901 0.880574 0.015736 O\n0.989099 0.119426 0.984264 O\n0.916090 0.754112 0.707853 O\n0.083910 0.245888 0.292147 O\n0.083910 0.745888 0.207853 O\n0.916090 0.254112 0.792147 O\n0.758836 0.465836 0.457860 O\n0.241164 0.534164 0.542140 O\n0.241164 0.034164 0.957860 O\n0.758836 0.965836 0.042140 O\n0.483377 0.615593 0.731213 O\n0.516623 0.384407 0.268787 O\n0.516623 0.884407 0.231213 O\n0.483377 0.115593 0.768787 O\n0.681355 0.826105 0.359319 O\n0.318645 0.173895 0.640681 O\n0.318645 0.673895 0.859319 O\n0.681355 0.326105 0.140681 O\n0.799445 0.669712 0.908087 O\n0.200555 0.330288 0.091913 O\n0.200555 0.830288 0.408087 O\n0.799445 0.169712 0.591913 O\n0.510965 0.879304 0.731124 O\n0.489035 0.120696 0.268876 O\n0.489035 0.620696 0.231124 O\n0.510965 0.379304 0.768876 O\n0.825991 0.672017 0.386854 O\n0.174009 0.327983 0.613146 O\n0.174009 0.827983 0.886854 O\n0.825991 0.172017 0.113146 O\n0.983754 0.115545 0.479599 O\n0.016246 0.884455 0.520401 O\n0.016246 0.384455 0.979599 O\n0.983754 0.615545 0.020401 O\n0.738021 0.535889 0.707932 O\n0.261979 0.464111 0.292068 O\n0.261979 0.964111 0.207932 O\n0.738021 0.035889 0.792068 O\n0.976431 0.567670 0.832202 O\n0.023569 0.432330 0.167798 O\n0.023569 0.932330 0.332202 O\n0.976431 0.067670 0.667798 O\n0.826815 0.782135 0.152052 O\n0.173185 0.217865 0.847948 O\n0.173185 0.717865 0.652052 O\n0.826815 0.282135 0.347948 O\n0.256127 0.964528 0.704309 O\n0.743873 0.035472 0.295691 O\n0.743873 0.535472 0.204309 O\n0.256127 0.464528 0.795691 O\n0.672217 0.709472 0.592962 O\n0.327783 0.290528 0.407038 O\n0.327783 0.790528 0.092962 O\n0.672217 0.209472 0.907038 O\n0.975595 0.537799 0.336589 O\n0.024405 0.462201 0.663411 O\n0.024405 0.962201 0.836589 O\n0.975595 0.037799 0.163411 O\n0.420486 0.748477 0.541354 O\n0.579514 0.251523 0.458646 O\n0.579514 0.751523 0.041354 O\n0.420486 0.248477 0.958646 O\n0.694371 0.827851 0.844071 O\n0.305629 0.172149 0.155929 O\n0.305629 0.672149 0.344071 O\n0.694371 0.327851 0.655929 O\n0.765274 0.957834 0.554297 O\n0.234726 0.042166 0.445703 O\n0.234726 0.542166 0.054297 O\n0.765274 0.457834 0.945703 O\n0.528083 0.944341 0.916258 O\n0.471917 0.055659 0.083742 O\n0.471917 0.555659 0.416258 O\n0.528083 0.444341 0.583742 O\n",
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"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P-Zn",
"density": 4.268702294217004,
"density_atomic": 0.08855808783111054,
"volume": 1445.3789951303972,
"volume_molar": 6.800215437673911,
"formula_full": "Zn16 Fe16 P16 O80",
"formula_reduced": "ZnFePO5",
"formula_anonymous": "ABCD5",
"energy": -917.58191885,
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"band_gap": 1.9124,
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"is_magnetic": true,
"total_magnetization": 80.0029549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.460000Z",
"spacegroup": 14
},
{
"id": "mp-532143",
"created_at": "2022-09-04T14:47:03.238902Z",
"structure_string": "Mn16 Si16 O48\n1.0\n-5.957361 5.957361 5.880916\n5.957361 -5.957361 5.880916\n5.957361 5.957361 -5.880916\nMn Si O\n16 16 48\ndirect\n0.258134 0.625654 0.115013 Mn\n0.749032 0.749032 0.000000 Mn\n0.393121 0.008134 0.132480 Mn\n0.510641 0.143121 0.884987 Mn\n0.999032 0.499032 0.500000 Mn\n0.875654 0.260641 0.867520 Mn\n0.625000 0.375000 0.250000 Mn\n0.625000 0.875000 0.250000 Mn\n0.625000 0.375000 0.750000 Mn\n0.125000 0.375000 0.750000 Mn\n0.374346 0.489359 0.632480 Mn\n0.250968 0.250968 0.000000 Mn\n0.739359 0.606879 0.615013 Mn\n0.856879 0.741866 0.367520 Mn\n0.500968 0.000968 0.500000 Mn\n0.991866 0.124346 0.384987 Mn\n0.758420 0.120719 0.109258 Si\n0.899162 0.508420 0.137701 Si\n0.011461 0.649162 0.890742 Si\n0.370719 0.761461 0.862299 Si\n0.625000 0.875000 0.750000 Si\n0.879281 0.988539 0.637701 Si\n0.125000 0.875000 0.750000 Si\n0.238539 0.100838 0.609258 Si\n0.000000 0.000000 0.000000 Si\n0.125000 0.875000 0.250000 Si\n0.125000 0.375000 0.250000 Si\n0.350838 0.241580 0.362299 Si\n0.500000 0.500000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.491580 0.629281 0.390742 Si\n0.750000 0.250000 0.500000 Si\n0.655845 0.674588 0.148428 O\n0.708545 0.072067 0.917194 O\n0.619485 0.159030 0.119697 O\n0.768677 0.986365 0.158264 O\n0.749788 0.369485 0.960455 O\n0.013003 0.944005 0.136749 O\n0.941310 0.279521 0.243797 O\n0.041351 0.458545 0.136478 O\n0.757417 0.405845 0.481257 O\n0.860413 0.518677 0.282312 O\n0.924588 0.276160 0.518743 O\n0.947513 0.691310 0.161789 O\n0.526160 0.507417 0.851572 O\n0.194005 0.557256 0.431002 O\n0.828101 0.610413 0.841736 O\n0.039333 0.499788 0.880303 O\n0.126254 0.763003 0.568998 O\n0.035724 0.697513 0.756203 O\n0.236365 0.578101 0.717688 O\n0.807256 0.876254 0.863251 O\n0.154873 0.791351 0.082806 O\n0.322067 0.904873 0.863522 O\n0.529521 0.785724 0.838211 O\n0.840970 0.960667 0.460455 O\n0.409030 0.789333 0.039545 O\n0.720479 0.964276 0.661789 O\n0.927933 0.845127 0.636478 O\n0.095127 0.958649 0.417194 O\n0.442744 0.873746 0.636749 O\n0.013635 0.171899 0.782312 O\n0.214276 0.052487 0.743797 O\n0.123746 0.986997 0.931002 O\n0.210667 0.250212 0.619697 O\n0.421899 0.139587 0.658264 O\n0.055995 0.192744 0.068998 O\n0.723840 0.242583 0.648428 O\n0.302487 0.058690 0.338211 O\n0.325412 0.473840 0.981257 O\n0.389587 0.231323 0.217688 O\n0.492583 0.344155 0.018743 O\n0.208649 0.291455 0.363522 O\n0.308690 0.470479 0.256203 O\n0.236997 0.805995 0.363251 O\n0.500212 0.380515 0.539545 O\n0.481323 0.763635 0.341736 O\n0.630515 0.590970 0.380303 O\n0.541455 0.677933 0.582806 O\n0.594155 0.075412 0.351572 O\n",
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"elements": [
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"Si",
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],
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"density": 4.16965051865004,
"density_atomic": 0.09582463716994115,
"volume": 834.8583658931389,
"volume_molar": 6.2845432425900825,
"formula_full": "Mn16 Si16 O48",
"formula_reduced": "MnSiO3",
"formula_anonymous": "ABC3",
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},
{
"id": "mp-705547",
"created_at": "2022-09-04T14:44:59.258498Z",
"structure_string": "Fe16 O24\n1.0\n3.003929 5.182727 0.000000\n-3.003929 5.182727 0.000000\n0.000000 0.131606 14.608631\nFe O\n16 24\ndirect\n0.339765 0.339765 0.050468 Fe\n0.992195 0.992195 0.010011 Fe\n0.833238 0.335137 0.164443 Fe\n0.006906 0.006906 0.363967 Fe\n0.335137 0.833238 0.164443 Fe\n0.673945 0.673945 0.321163 Fe\n0.502887 0.996438 0.498572 Fe\n0.996438 0.502887 0.498572 Fe\n0.333621 0.333621 0.676230 Fe\n0.168840 0.659755 0.834152 Fe\n0.329445 0.329445 0.284254 Fe\n0.659755 0.168840 0.834152 Fe\n0.502564 0.502564 0.498583 Fe\n0.998963 0.998963 0.627730 Fe\n0.169253 0.169253 0.834601 Fe\n0.660015 0.660015 0.960790 Fe\n0.686342 0.183565 0.086082 O\n0.183565 0.686342 0.086082 O\n0.014474 0.014474 0.237295 O\n0.157386 0.157386 0.088942 O\n0.354407 0.822535 0.415335 O\n0.510170 0.510170 0.243362 O\n0.480568 0.983224 0.247513 O\n0.651338 0.651338 0.091724 O\n0.667377 0.667377 0.562421 O\n0.822535 0.354407 0.415335 O\n0.827316 0.827316 0.412013 O\n0.983224 0.480568 0.247513 O\n0.175563 0.175563 0.579147 O\n0.036257 0.482089 0.758781 O\n0.175290 0.647864 0.579148 O\n0.333465 0.333465 0.421804 O\n0.333321 0.333321 0.916950 O\n0.482089 0.036257 0.758781 O\n0.481915 0.481915 0.758421 O\n0.647864 0.175290 0.579148 O\n0.841323 0.841323 0.921474 O\n0.999041 0.999041 0.759085 O\n0.846417 0.305803 0.918256 O\n0.305803 0.846417 0.918256 O\n",
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"elements": [
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],
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"density_atomic": 0.08793716892827164,
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"formula_full": "Fe16 O24",
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"energy": -316.16094033,
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"updated_at": "2021-11-28T01:36:48.736000Z",
"spacegroup": 8
},
{
"id": "mp-1338518",
"created_at": "2022-09-04T14:46:28.288558Z",
"structure_string": "Ca8 Fe16 Co8 O56\n1.0\n7.264427 -0.408862 0.000000\n-2.693942 10.339143 0.000000\n0.000000 0.000000 14.030306\nCa Fe Co O\n8 16 8 56\ndirect\n0.080417 0.768913 0.503877 Ca\n0.321763 0.961779 0.876235 Ca\n0.678237 0.538221 0.376235 Ca\n0.678237 0.038221 0.123765 Ca\n0.321763 0.461779 0.623765 Ca\n0.080417 0.268913 0.996123 Ca\n0.919583 0.231087 0.496123 Ca\n0.919583 0.731087 0.003877 Ca\n0.825478 0.967745 0.866375 Fe\n0.411235 0.680611 0.012703 Fe\n0.411235 0.180611 0.487297 Fe\n0.588765 0.319389 0.987297 Fe\n0.471498 0.772614 0.715272 Fe\n0.528502 0.727386 0.215272 Fe\n0.528502 0.227386 0.284728 Fe\n0.471498 0.272614 0.784728 Fe\n0.588765 0.819389 0.512703 Fe\n0.858710 0.433444 0.157596 Fe\n0.141290 0.066556 0.657596 Fe\n0.141290 0.566556 0.842404 Fe\n0.174522 0.532255 0.366375 Fe\n0.825478 0.467745 0.633625 Fe\n0.174522 0.032255 0.133625 Fe\n0.858710 0.933444 0.342404 Fe\n0.620206 0.074078 0.681643 Co\n0.379794 0.425922 0.181643 Co\n0.379794 0.925922 0.318357 Co\n0.620206 0.574078 0.818357 Co\n0.976415 0.251317 0.754971 Co\n0.023585 0.248683 0.254971 Co\n0.023585 0.748683 0.245029 Co\n0.976415 0.751317 0.745029 Co\n0.789482 0.942201 0.992824 O\n0.210518 0.557799 0.492824 O\n0.210518 0.057799 0.007176 O\n0.789482 0.442201 0.507176 O\n0.992671 0.868141 0.848487 O\n0.007329 0.631859 0.348487 O\n0.007329 0.131859 0.151513 O\n0.992671 0.368141 0.651513 O\n0.986727 0.138622 0.854696 O\n0.013273 0.361378 0.354696 O\n0.013273 0.861378 0.145304 O\n0.986727 0.638622 0.645304 O\n0.621792 0.918882 0.272857 O\n0.378208 0.581118 0.772857 O\n0.378208 0.081118 0.727143 O\n0.621792 0.418882 0.227143 O\n0.966296 0.123083 0.342657 O\n0.033704 0.376917 0.842657 O\n0.033704 0.876917 0.657343 O\n0.966296 0.623083 0.157343 O\n0.102353 0.892095 0.338326 O\n0.386050 0.829197 0.423464 O\n0.897647 0.607905 0.838326 O\n0.102353 0.392095 0.161674 O\n0.722971 0.707322 0.483846 O\n0.277029 0.792678 0.983846 O\n0.277029 0.292678 0.516154 O\n0.722971 0.207322 0.016154 O\n0.792347 0.954204 0.470773 O\n0.207652 0.545796 0.970773 O\n0.207652 0.045796 0.529227 O\n0.792347 0.454204 0.029227 O\n0.417073 0.187215 0.909691 O\n0.582927 0.312785 0.409691 O\n0.582927 0.812785 0.090309 O\n0.417073 0.687215 0.590309 O\n0.711177 0.215470 0.763622 O\n0.288823 0.284530 0.263622 O\n0.288823 0.784530 0.236378 O\n0.711177 0.715470 0.736378 O\n0.601600 0.443409 0.709573 O\n0.398400 0.056591 0.209573 O\n0.398400 0.556591 0.290427 O\n0.601600 0.943409 0.790427 O\n0.223223 0.256710 0.718796 O\n0.776777 0.243290 0.218796 O\n0.776777 0.743290 0.281204 O\n0.223223 0.756710 0.781204 O\n0.526045 0.415165 0.880249 O\n0.473955 0.084835 0.380249 O\n0.473955 0.584835 0.119751 O\n0.526045 0.915165 0.619751 O\n0.386050 0.329197 0.076536 O\n0.613950 0.170803 0.576536 O\n0.613950 0.670803 0.923464 O\n0.897647 0.107905 0.661674 O\n",
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"formula_full": "Ca8 Fe16 Co8 O56",
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"spacegroup": 14
},
{
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}