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{
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{
"id": "mp-760841",
"created_at": "2022-09-04T14:41:31.143774Z",
"structure_string": "Na2 Mn20 O40\n1.0\n-6.598391 6.598391 4.172860\n6.598391 -6.598391 4.172860\n6.598391 6.598391 -4.172860\nNa Mn O\n2 20 40\ndirect\n0.250000 0.750000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.730124 0.179735 0.651728 Mn\n0.528143 0.078618 0.853781 Mn\n0.921604 0.269876 0.449611 Mn\n0.625000 0.875000 0.750000 Mn\n0.924362 0.278143 0.949525 Mn\n0.325638 0.471857 0.550475 Mn\n0.528007 0.078396 0.348272 Mn\n0.224837 0.674362 0.146219 Mn\n0.125000 0.375000 0.250000 Mn\n0.921382 0.775163 0.449525 Mn\n0.721857 0.671382 0.646219 Mn\n0.519876 0.570265 0.848272 Mn\n0.328396 0.480124 0.050389 Mn\n0.025163 0.075638 0.353781 Mn\n0.820265 0.471993 0.550389 Mn\n0.429735 0.278007 0.949611 Mn\n0.125000 0.875000 0.750000 Mn\n0.721993 0.671604 0.151728 Mn\n0.328618 0.974837 0.050475 Mn\n0.125000 0.875000 0.250000 Mn\n0.773367 0.316801 0.369702 O\n0.947099 0.403665 0.630298 O\n0.683199 0.052901 0.456566 O\n0.162585 0.488386 0.442804 O\n0.511614 0.954418 0.674199 O\n0.767715 0.299688 0.845051 O\n0.077336 0.232285 0.531973 O\n0.855273 0.123898 0.758485 O\n0.681175 0.036652 0.932440 O\n0.454637 0.922664 0.154949 O\n0.251265 0.318825 0.355476 O\n0.568825 0.713348 0.567560 O\n0.172664 0.517715 0.968027 O\n0.394727 0.626102 0.741515 O\n0.998735 0.431175 0.144524 O\n0.482285 0.450312 0.654949 O\n0.738386 0.795582 0.825801 O\n0.087415 0.261614 0.057196 O\n0.346788 0.605273 0.231375 O\n0.145789 0.001265 0.432440 O\n0.963348 0.895789 0.644524 O\n0.302901 0.346335 0.869702 O\n0.700312 0.545363 0.468027 O\n0.566801 0.697099 0.043434 O\n0.903212 0.144727 0.268625 O\n0.876102 0.634586 0.731375 O\n0.045582 0.719781 0.557196 O\n0.476633 0.433199 0.130298 O\n0.653665 0.523367 0.956566 O\n0.969781 0.912585 0.174199 O\n0.373898 0.115414 0.768625 O\n0.596335 0.226633 0.543434 O\n0.204418 0.030219 0.942804 O\n0.795363 0.827336 0.345051 O\n0.884586 0.653212 0.258485 O\n0.549688 0.204637 0.031973 O\n0.286652 0.854211 0.855476 O\n0.104211 0.748735 0.067560 O\n0.365414 0.096788 0.241515 O\n0.280219 0.837415 0.325801 O\n",
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"updated_at": "2021-11-28T01:35:23.339000Z",
"spacegroup": 88
},
{
"id": "mp-698670",
"created_at": "2022-09-04T14:47:58.478503Z",
"structure_string": "Sr14 Fe14 O39\n1.0\n4.589098 0.001704 3.162811\n-1.595397 12.617710 36.767981\n0.036775 0.007100 14.706441\nSr Fe O\n14 14 39\ndirect\n0.247382 0.115887 0.230111 Sr\n0.255751 0.256381 0.226971 Sr\n0.254286 0.393655 0.240850 Sr\n0.770475 0.037096 0.736170 Sr\n0.734846 0.182072 0.747624 Sr\n0.240857 0.537232 0.255245 Sr\n0.735159 0.317513 0.765070 Sr\n0.254756 0.668202 0.271874 Sr\n0.752869 0.466030 0.743552 Sr\n0.254379 0.821146 0.248956 Sr\n0.245185 0.958227 0.270613 Sr\n0.770940 0.611575 0.729799 Sr\n0.744579 0.745452 0.764574 Sr\n0.749872 0.892300 0.751985 Sr\n0.981833 0.992313 0.013545 Fe\n0.507397 0.072456 0.494243 Fe\n0.001253 0.139738 0.008422 Fe\n0.002333 0.429943 0.996966 Fe\n0.518188 0.220707 0.486292 Fe\n0.994520 0.286463 0.998385 Fe\n0.522979 0.351146 0.512411 Fe\n0.504920 0.498973 0.500853 Fe\n0.976111 0.580562 0.978315 Fe\n0.984145 0.854526 0.017297 Fe\n0.509554 0.643249 0.496161 Fe\n0.996087 0.714447 0.001792 Fe\n0.480557 0.785655 0.504093 Fe\n0.524562 0.932855 0.476349 Fe\n0.245352 0.031916 0.269673 O\n0.249385 0.180914 0.241235 O\n0.714529 0.025160 0.292904 O\n0.753525 0.109781 0.243606 O\n0.266827 0.039511 0.740858 O\n0.226751 0.308228 0.289383 O\n0.757606 0.180421 0.242138 O\n0.710391 0.237788 0.287689 O\n0.239306 0.161578 0.786309 O\n0.757243 0.108551 0.743029 O\n0.250875 0.261428 0.716896 O\n0.746414 0.325009 0.246285 O\n0.242068 0.334629 0.709442 O\n0.721523 0.403890 0.230624 O\n0.757993 0.245129 0.756941 O\n0.757865 0.464211 0.246550 O\n0.266622 0.608771 0.239039 O\n0.240360 0.390842 0.757570 O\n0.253734 0.463222 0.752024 O\n0.781605 0.525073 0.268055 O\n0.744790 0.390820 0.757735 O\n0.258526 0.754122 0.232159 O\n0.754731 0.606663 0.248651 O\n0.251162 0.532259 0.759515 O\n0.264896 0.604907 0.757400 O\n0.755640 0.675779 0.254712 O\n0.756672 0.538585 0.741620 O\n0.254673 0.901998 0.227709 O\n0.783369 0.757858 0.217490 O\n0.248277 0.672356 0.766680 O\n0.232544 0.755339 0.741627 O\n0.733722 0.819522 0.258432 O\n0.732752 0.681354 0.747806 O\n0.250570 0.827350 0.741416 O\n0.737726 0.890142 0.257400 O\n0.792083 0.981020 0.200810 O\n0.720538 0.822393 0.760020 O\n0.254842 0.962124 0.747370 O\n0.781061 0.963240 0.738870 O\n",
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],
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"volume": 848.9012687344468,
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"formula_full": "Sr14 Fe14 O39",
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"updated_at": "2021-11-28T01:38:23.986000Z",
"spacegroup": 1
},
{
"id": "mp-685488",
"created_at": "2022-09-04T14:45:39.569142Z",
"structure_string": "Mn18 Cu12 O40\n1.0\n2.996953 5.234344 0.000000\n-2.996953 5.234344 0.000000\n0.000000 4.109437 24.515985\nMn Cu O\n18 12 40\ndirect\n0.994042 0.994042 0.999441 Mn\n0.594333 0.594333 0.197498 Mn\n0.126260 0.624082 0.125005 Mn\n0.624082 0.126260 0.125005 Mn\n0.197411 0.197411 0.398961 Mn\n0.324069 0.324069 0.025122 Mn\n0.725704 0.223137 0.324932 Mn\n0.223137 0.725704 0.324932 Mn\n0.794404 0.794404 0.599992 Mn\n0.725605 0.725605 0.324829 Mn\n0.325914 0.822642 0.524965 Mn\n0.822642 0.325914 0.524965 Mn\n0.926285 0.423721 0.725867 Mn\n0.423721 0.926285 0.725867 Mn\n0.125542 0.125542 0.625863 Mn\n0.524861 0.025156 0.923738 Mn\n0.025156 0.524861 0.923738 Mn\n0.724715 0.724715 0.824618 Mn\n0.653713 0.653713 0.049293 Cu\n0.250757 0.250757 0.250569 Cu\n0.124997 0.124997 0.125097 Cu\n0.854774 0.854774 0.452086 Cu\n0.923626 0.923626 0.224788 Cu\n0.525298 0.525298 0.425966 Cu\n0.453723 0.453723 0.650944 Cu\n0.397046 0.397046 0.800079 Cu\n0.326188 0.326188 0.524731 Cu\n0.053411 0.053411 0.849356 Cu\n0.925367 0.925367 0.725608 Cu\n0.525401 0.525401 0.923959 Cu\n0.464660 0.464660 0.078633 O\n0.284973 0.284973 0.169350 O\n0.011717 0.466704 0.077038 O\n0.466704 0.011717 0.077038 O\n0.061342 0.061342 0.281257 O\n0.783630 0.240347 0.170847 O\n0.240347 0.783630 0.170847 O\n0.604931 0.058767 0.279753 O\n0.877069 0.877069 0.371534 O\n0.965181 0.965181 0.081550 O\n0.058767 0.604931 0.279753 O\n0.785877 0.785877 0.168834 O\n0.666269 0.666269 0.481876 O\n0.392663 0.841273 0.370393 O\n0.841273 0.392663 0.370393 O\n0.485981 0.485981 0.569636 O\n0.207727 0.667958 0.479454 O\n0.572382 0.572382 0.279675 O\n0.667958 0.207727 0.479454 O\n0.389761 0.389761 0.368537 O\n0.986971 0.435252 0.572823 O\n0.266470 0.266470 0.678371 O\n0.083547 0.083547 0.768035 O\n0.435252 0.986971 0.572823 O\n0.164427 0.164427 0.481577 O\n0.811764 0.267755 0.677122 O\n0.267755 0.811764 0.677122 O\n0.988265 0.988265 0.570929 O\n0.582291 0.040247 0.773493 O\n0.864412 0.864412 0.876973 O\n0.684389 0.684389 0.967687 O\n0.040247 0.582291 0.773493 O\n0.766406 0.766406 0.683368 O\n0.409558 0.866989 0.876574 O\n0.866989 0.409558 0.876574 O\n0.585045 0.585045 0.773168 O\n0.185612 0.636417 0.972242 O\n0.636417 0.185612 0.972242 O\n0.366175 0.366175 0.881008 O\n0.186616 0.186616 0.970711 O\n",
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"formula_full": "Mn18 Cu12 O40",
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"spacegroup": 8
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{
"id": "mp-1200010",
"created_at": "2022-09-04T14:44:54.086586Z",
"structure_string": "Mn16 Si12 Cl2 O48\n1.0\n-2.174665 0.000000 7.645965\n0.000000 -13.008000 0.000000\n11.356249 6.504000 0.000000\nMn Si Cl O\n16 12 2 48\ndirect\n0.000000 0.883587 0.000000 Mn\n0.000000 0.116413 0.000000 Mn\n0.000000 0.655504 0.000000 Mn\n0.000000 0.344496 0.000000 Mn\n0.985695 0.872628 0.745257 Mn\n0.014305 0.127372 0.254743 Mn\n0.996795 0.626513 0.756289 Mn\n0.996795 0.129776 0.756289 Mn\n0.003205 0.373487 0.243711 Mn\n0.003205 0.870224 0.243711 Mn\n0.000212 0.379251 0.758502 Mn\n0.999788 0.620749 0.241498 Mn\n0.950935 0.638596 0.500367 Mn\n0.950935 0.861771 0.500367 Mn\n0.049065 0.361404 0.499633 Mn\n0.049065 0.138229 0.499633 Mn\n0.640787 0.415718 0.592259 Si\n0.640787 0.176541 0.592259 Si\n0.359213 0.584282 0.407741 Si\n0.359213 0.823459 0.407741 Si\n0.629210 0.422101 0.355397 Si\n0.629210 0.933296 0.355397 Si\n0.370790 0.577899 0.644603 Si\n0.370790 0.066704 0.644603 Si\n0.630827 0.181370 0.122708 Si\n0.630827 0.941337 0.122708 Si\n0.369173 0.818630 0.877292 Si\n0.369173 0.058663 0.877292 Si\n0.808362 0.446479 0.892959 Cl\n0.191638 0.553521 0.107041 Cl\n0.500000 0.831091 0.000000 O\n0.500000 0.168909 0.000000 O\n0.418045 0.934679 0.869358 O\n0.581955 0.065321 0.130642 O\n0.417782 0.704553 0.768017 O\n0.417782 0.063464 0.768017 O\n0.582218 0.295447 0.231983 O\n0.582218 0.936536 0.231983 O\n0.509689 0.495666 0.669561 O\n0.509689 0.173895 0.669561 O\n0.490311 0.504334 0.330439 O\n0.490311 0.826105 0.330439 O\n0.411189 0.599284 0.541244 O\n0.411189 0.941961 0.541244 O\n0.588811 0.400716 0.458756 O\n0.588811 0.058039 0.458756 O\n0.404316 0.714161 0.428322 O\n0.595684 0.285839 0.571678 O\n0.852216 0.459649 0.655043 O\n0.852216 0.195394 0.655043 O\n0.147784 0.540351 0.344957 O\n0.147784 0.804606 0.344957 O\n0.838219 0.472993 0.392811 O\n0.838219 0.919818 0.392811 O\n0.161781 0.527007 0.607189 O\n0.161781 0.080182 0.607189 O\n0.843072 0.200984 0.141649 O\n0.843072 0.940665 0.141649 O\n0.156928 0.799016 0.858351 O\n0.156928 0.059335 0.858351 O\n0.896479 0.944035 0.888069 O\n0.103521 0.055965 0.111931 O\n0.878311 0.717092 0.904225 O\n0.878311 0.187133 0.904225 O\n0.121689 0.282908 0.095775 O\n0.121689 0.812867 0.095775 O\n0.886946 0.685497 0.651318 O\n0.886946 0.965820 0.651318 O\n0.113054 0.314503 0.348682 O\n0.113054 0.034180 0.348682 O\n0.888148 0.686432 0.372865 O\n0.111852 0.313568 0.627135 O\n0.923831 0.200835 0.401671 O\n0.076169 0.799165 0.598329 O\n0.900812 0.432988 0.137326 O\n0.900812 0.704338 0.137326 O\n0.099188 0.567012 0.862674 O\n0.099188 0.295662 0.862674 O\n",
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"formula_full": "Mn16 Si12 Cl2 O48",
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{
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"structure_string": "Yb4 W16 S6 O24\n1.0\n0.000000 -5.706547 0.000000\n-9.293722 2.853274 4.082135\n5.273165 0.000000 -21.324447\nYb W S O\n4 16 6 24\ndirect\n0.806953 0.680207 0.577541 Yb\n0.193047 0.319793 0.422459 Yb\n0.126746 0.319793 0.922459 Yb\n0.873254 0.680207 0.077541 Yb\n0.447584 0.791451 0.952411 W\n0.552416 0.208549 0.047589 W\n0.656133 0.208549 0.547589 W\n0.343867 0.791451 0.452411 W\n0.330673 0.571212 0.768793 W\n0.669327 0.428788 0.231207 W\n0.759460 0.428788 0.731207 W\n0.240540 0.571212 0.268793 W\n0.898818 0.010786 0.567445 W\n0.101181 0.989214 0.432555 W\n0.888033 0.989214 0.932555 W\n0.111967 0.010786 0.067445 W\n0.339689 0.945373 0.874896 W\n0.660311 0.054627 0.125104 W\n0.394316 0.054627 0.625104 W\n0.605684 0.945373 0.374896 W\n0.666207 0.000000 0.750000 S\n0.333793 0.000000 0.250000 S\n0.662112 0.480262 0.903264 S\n0.337888 0.519738 0.096736 S\n0.181851 0.519738 0.596736 S\n0.818149 0.480262 0.403264 S\n0.576016 0.619722 0.968607 O\n0.423984 0.380278 0.031393 O\n0.956294 0.380278 0.531393 O\n0.043706 0.619722 0.468607 O\n0.487175 0.956259 0.789237 O\n0.512825 0.043741 0.210763 O\n0.530916 0.043741 0.710763 O\n0.469084 0.956259 0.289237 O\n0.385484 0.529071 0.554723 O\n0.614516 0.470929 0.445277 O\n0.856413 0.470929 0.945277 O\n0.143587 0.529071 0.054723 O\n0.445683 0.326630 0.859974 O\n0.554317 0.673370 0.140026 O\n0.119053 0.673370 0.640026 O\n0.880947 0.326630 0.359974 O\n0.776672 0.526549 0.856031 O\n0.223328 0.473451 0.143969 O\n0.250124 0.473451 0.643969 O\n0.749876 0.526549 0.356031 O\n0.740684 0.855297 0.693735 O\n0.259316 0.144703 0.306265 O\n0.885387 0.144703 0.806265 O\n0.114613 0.855297 0.193735 O\n",
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{
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{
"id": "mp-1173834",
"created_at": "2022-09-04T14:42:19.054514Z",
"structure_string": "Na6 Mn7 Fe6 P12 O48\n1.0\n6.214932 -0.338228 -2.144093\n-2.387410 8.491461 -0.442826\n0.799777 0.232332 17.498308\nNa Mn Fe P O\n6 7 6 12 48\ndirect\n0.001942 0.496224 0.747285 Na\n0.244294 0.981439 0.505997 Na\n0.997763 0.498900 0.252532 Na\n0.498539 0.496079 0.749197 Na\n0.754892 0.020152 0.995471 Na\n0.753659 0.021433 0.489120 Na\n0.253244 0.264818 0.870238 Mn\n0.360777 0.934275 0.312382 Mn\n0.254069 0.267606 0.367950 Mn\n0.740784 0.724161 0.632018 Mn\n0.497183 0.503881 0.251147 Mn\n0.862699 0.618986 0.466256 Mn\n0.755623 0.733521 0.134907 Mn\n0.367282 0.937487 0.813403 Fe\n0.137665 0.382326 0.532833 Fe\n0.135639 0.382289 0.030816 Fe\n0.876508 0.623102 0.969074 Fe\n0.635485 0.062557 0.689842 Fe\n0.622404 0.060895 0.183685 Fe\n0.378552 0.656330 0.933653 P\n0.250900 0.719188 0.646612 P\n0.126637 0.126210 0.674804 P\n0.378887 0.658886 0.437709 P\n0.252760 0.711799 0.143848 P\n0.130870 0.132428 0.169908 P\n0.870907 0.864511 0.826003 P\n0.750506 0.284669 0.856802 P\n0.621383 0.338379 0.564659 P\n0.864776 0.878215 0.326682 P\n0.746457 0.284054 0.351624 P\n0.626012 0.348899 0.065802 P\n0.188768 0.611555 0.973586 O\n0.040559 0.748069 0.591272 O\n0.252945 0.743815 0.735815 O\n0.403967 0.825287 0.907566 O\n0.104235 0.989545 0.834582 O\n0.177484 0.272402 0.737102 O\n0.324462 0.526220 0.862760 O\n0.401348 0.329991 0.000738 O\n0.113671 0.162145 0.588907 O\n0.260140 0.548378 0.634285 O\n0.182670 0.595965 0.471766 O\n0.036304 0.730385 0.084427 O\n0.464149 0.836848 0.632695 O\n0.316297 0.045968 0.705793 O\n0.231702 0.730673 0.228457 O\n0.393884 0.831152 0.419556 O\n0.094648 0.000901 0.333736 O\n0.689902 0.953183 0.800204 O\n0.203244 0.281854 0.235983 O\n0.344421 0.540289 0.361877 O\n0.538040 0.168000 0.870703 O\n0.392026 0.313803 0.499608 O\n0.099744 0.178365 0.085731 O\n0.276409 0.541540 0.134862 O\n0.745618 0.458223 0.870727 O\n0.873315 0.810770 0.909001 O\n0.601785 0.670041 0.503360 O\n0.466597 0.828043 0.131172 O\n0.665311 0.463126 0.637074 O\n0.817137 0.722095 0.761492 O\n0.312629 0.047693 0.193039 O\n0.894025 0.001986 0.669721 O\n0.606874 0.167877 0.592097 O\n0.748486 0.259674 0.768164 O\n0.679852 0.956014 0.292899 O\n0.540386 0.176473 0.370651 O\n0.961777 0.257162 0.912545 O\n0.809006 0.388343 0.525716 O\n0.733851 0.457989 0.355696 O\n0.873116 0.838798 0.412300 O\n0.608546 0.671999 0.998479 O\n0.668254 0.471534 0.140298 O\n0.805379 0.722448 0.266160 O\n0.900174 0.008414 0.168260 O\n0.629398 0.183017 0.091324 O\n0.749721 0.253449 0.263389 O\n0.962681 0.265139 0.408813 O\n0.815961 0.412658 0.026853 O\n",
"nsites": 79,
"nelements": 5,
"elements": [
"Na",
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-Na-O-P",
"density": 3.582158395211963,
"density_atomic": 0.0853285609213174,
"volume": 925.8330287891173,
"volume_molar": 7.057590910917971,
"formula_full": "Na6 Mn7 Fe6 P12 O48",
"formula_reduced": "Na6Mn7Fe6(PO4)12",
"formula_anonymous": "A6B6C7D12E48",
"energy": -620.78412431,
"energy_per_atom": -7.8580268900000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -562.59612431,
"band_gap": 0.8310999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.0001311,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.191000Z",
"spacegroup": 1
}
]
}