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{
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"results": [
{
"id": "mp-1220656",
"created_at": "2022-09-04T14:42:52.498225Z",
"structure_string": "Nd8 Fe56 B2 C2\n1.0\n6.217413 -6.225031 0.000000\n6.217413 6.225031 0.000000\n0.000000 0.000000 12.084352\nNd Fe B C\n8 56 2 2\ndirect\n0.232526 0.232526 0.500000 Nd\n0.767474 0.767474 0.500000 Nd\n0.735667 0.264333 0.000000 Nd\n0.264333 0.735667 0.000000 Nd\n0.358071 0.641929 0.500000 Nd\n0.641929 0.358071 0.500000 Nd\n0.857007 0.857007 0.000000 Nd\n0.142993 0.142993 0.000000 Nd\n0.182846 0.182846 0.253794 Fe\n0.817154 0.817154 0.253794 Fe\n0.682067 0.317933 0.754750 Fe\n0.317933 0.682067 0.754750 Fe\n0.817154 0.817154 0.746206 Fe\n0.182846 0.182846 0.746206 Fe\n0.317933 0.682067 0.245250 Fe\n0.682067 0.317933 0.245250 Fe\n0.402142 0.402142 0.292690 Fe\n0.597858 0.597858 0.292690 Fe\n0.902101 0.097899 0.795741 Fe\n0.097899 0.902101 0.795741 Fe\n0.597858 0.597858 0.707310 Fe\n0.402142 0.402142 0.707310 Fe\n0.097899 0.902101 0.204259 Fe\n0.902101 0.097899 0.204259 Fe\n0.462931 0.140599 0.322967 Fe\n0.537069 0.859401 0.322967 Fe\n0.963343 0.360985 0.824162 Fe\n0.036657 0.639015 0.824162 Fe\n0.537069 0.859401 0.677033 Fe\n0.462931 0.140599 0.677033 Fe\n0.036657 0.639015 0.175838 Fe\n0.963343 0.360985 0.175838 Fe\n0.859401 0.537069 0.322967 Fe\n0.140599 0.462931 0.322967 Fe\n0.639015 0.036657 0.824162 Fe\n0.360985 0.963343 0.824162 Fe\n0.140599 0.462931 0.677033 Fe\n0.859401 0.537069 0.677033 Fe\n0.360985 0.963343 0.175838 Fe\n0.639015 0.036657 0.175838 Fe\n0.500000 0.500000 0.107315 Fe\n0.000000 0.000000 0.614271 Fe\n0.500000 0.500000 0.892685 Fe\n0.000000 0.000000 0.385729 Fe\n0.275706 0.932959 0.372754 Fe\n0.724294 0.067041 0.372754 Fe\n0.773880 0.567036 0.877867 Fe\n0.226120 0.432964 0.877867 Fe\n0.724294 0.067041 0.627246 Fe\n0.275706 0.932959 0.627246 Fe\n0.226120 0.432964 0.122133 Fe\n0.773880 0.567036 0.122133 Fe\n0.067041 0.724294 0.372754 Fe\n0.932959 0.275706 0.372754 Fe\n0.432964 0.226120 0.877867 Fe\n0.567036 0.773880 0.877867 Fe\n0.932959 0.275706 0.627246 Fe\n0.067041 0.724294 0.627246 Fe\n0.567036 0.773880 0.122133 Fe\n0.432964 0.226120 0.122133 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.124771 0.875229 0.500000 B\n0.875229 0.124771 0.500000 B\n0.625113 0.625113 0.000000 C\n0.374887 0.374887 0.000000 C\n",
"nsites": 68,
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"elements": [
"Nd",
"Fe",
"B",
"C"
],
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"density": 7.681062469525861,
"density_atomic": 0.07269496209641427,
"volume": 935.415578177379,
"volume_molar": 8.284123942472,
"formula_full": "Nd8 Fe56 B2 C2",
"formula_reduced": "Nd4Fe28BC",
"formula_anonymous": "ABC4D28",
"energy": -546.58241629,
"energy_per_atom": -8.037976710147058,
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"energy_uncorrected": -546.58241629,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.013000Z",
"spacegroup": 65
},
{
"id": "mp-14698",
"created_at": "2022-09-04T14:44:01.576455Z",
"structure_string": "Ho8 Fe56 B4\n1.0\n8.723248 0.000000 0.000000\n0.000000 8.723248 0.000000\n0.000000 0.000000 11.872059\nHo Fe B\n8 56 4\ndirect\n0.266918 0.733082 0.000000 Ho\n0.766918 0.766918 0.500000 Ho\n0.233082 0.233082 0.500000 Ho\n0.733082 0.266918 0.000000 Ho\n0.856433 0.856433 0.000000 Ho\n0.643567 0.356433 0.500000 Ho\n0.356433 0.643567 0.500000 Ho\n0.143567 0.143567 0.000000 Ho\n0.000000 0.000000 0.615924 Fe\n0.500000 0.500000 0.115924 Fe\n0.500000 0.500000 0.884076 Fe\n0.000000 0.000000 0.384076 Fe\n0.597236 0.597236 0.699953 Fe\n0.402764 0.402764 0.699953 Fe\n0.597236 0.597236 0.300047 Fe\n0.097236 0.902764 0.199953 Fe\n0.902764 0.097236 0.199953 Fe\n0.902764 0.097236 0.800047 Fe\n0.097236 0.902764 0.800047 Fe\n0.402764 0.402764 0.300047 Fe\n0.817070 0.817070 0.745873 Fe\n0.182930 0.182930 0.745873 Fe\n0.817070 0.817070 0.254127 Fe\n0.317070 0.682930 0.245872 Fe\n0.682930 0.317070 0.245872 Fe\n0.682930 0.317070 0.754127 Fe\n0.317070 0.682930 0.754127 Fe\n0.182930 0.182930 0.254127 Fe\n0.141324 0.462916 0.325492 Fe\n0.858676 0.537084 0.325492 Fe\n0.462916 0.141324 0.674508 Fe\n0.962916 0.358676 0.825492 Fe\n0.037084 0.641324 0.825492 Fe\n0.358676 0.962916 0.174508 Fe\n0.641324 0.037084 0.174508 Fe\n0.537084 0.858676 0.674508 Fe\n0.858676 0.537084 0.674508 Fe\n0.141324 0.462916 0.674508 Fe\n0.537084 0.858676 0.325492 Fe\n0.037084 0.641324 0.174508 Fe\n0.962916 0.358676 0.174508 Fe\n0.641324 0.037084 0.825492 Fe\n0.358676 0.962916 0.825492 Fe\n0.462916 0.141324 0.325492 Fe\n0.066108 0.724419 0.373918 Fe\n0.933892 0.275581 0.373918 Fe\n0.724419 0.066108 0.626082 Fe\n0.224419 0.433892 0.873918 Fe\n0.775581 0.566108 0.873918 Fe\n0.433892 0.224419 0.126082 Fe\n0.566108 0.775581 0.126082 Fe\n0.275581 0.933892 0.626082 Fe\n0.933892 0.275581 0.626082 Fe\n0.066108 0.724419 0.626082 Fe\n0.275581 0.933892 0.373918 Fe\n0.775581 0.566108 0.126082 Fe\n0.224419 0.433892 0.126082 Fe\n0.566108 0.775581 0.873918 Fe\n0.433892 0.224419 0.873918 Fe\n0.724419 0.066108 0.373918 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.624762 0.624762 0.000000 B\n0.875238 0.124762 0.500000 B\n0.124762 0.875238 0.500000 B\n0.375238 0.375238 0.000000 B\n",
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"elements": [
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"Fe",
"B"
],
"chemical_system": "B-Fe-Ho",
"density": 8.253033114092563,
"density_atomic": 0.07527078189053661,
"volume": 903.404990516636,
"volume_molar": 8.000635317908305,
"formula_full": "Ho8 Fe56 B4",
"formula_reduced": "Ho2Fe14B",
"formula_anonymous": "AB2C14",
"energy": -545.41553692,
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"energy_uncorrected": -545.41553692,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.486000Z",
"spacegroup": 136
},
{
"id": "mp-1101180",
"created_at": "2022-09-04T14:44:09.815515Z",
"structure_string": "Zn11 Fe25 O48\n1.0\n-8.562691 4.284426 4.284426\n-4.275306 -8.560604 4.288331\n8.550613 4.272274 4.272274\nZn Fe O\n11 25 48\ndirect\n0.561546 0.666667 0.020443 Zn\n0.938091 0.334106 0.479257 Zn\n0.561591 0.333959 0.353918 Zn\n0.435774 0.998632 0.312222 Zn\n0.434797 0.666667 0.644158 Zn\n0.938091 0.999227 0.811817 Zn\n0.064345 0.999839 0.187391 Zn\n0.064060 0.666667 0.520849 Zn\n0.561591 0.999374 0.686625 Zn\n0.435774 0.334701 0.980256 Zn\n0.064345 0.333494 0.854219 Zn\n0.937431 0.666667 0.146770 Fe\n0.748059 0.831961 0.417868 Fe\n0.751465 0.168002 0.084366 Fe\n0.748059 0.501372 0.252574 Fe\n0.254491 0.666667 0.084253 Fe\n0.749444 0.001300 0.249550 Fe\n0.499288 0.999938 0.000185 Fe\n0.498549 0.666667 0.334049 Fe\n0.747993 0.666667 0.581922 Fe\n0.749228 0.835075 0.915883 Fe\n0.751465 0.165331 0.583031 Fe\n0.250180 0.833729 0.417238 Fe\n0.249222 0.167002 0.082970 Fe\n0.250180 0.499605 0.250176 Fe\n0.749228 0.498258 0.747474 Fe\n0.749444 0.332034 0.914918 Fe\n0.249371 0.335199 0.417568 Fe\n0.499288 0.333395 0.666913 Fe\n0.001452 0.333050 0.167026 Fe\n0.250029 0.499850 0.750194 Fe\n0.250029 0.833483 0.917010 Fe\n0.249222 0.166332 0.582636 Fe\n0.249371 0.998134 0.749036 Fe\n0.001452 0.000283 0.500643 Fe\n0.002713 0.666667 0.832158 Fe\n0.631097 0.847557 0.043532 O\n0.873560 0.491020 0.123522 O\n0.873560 0.842313 0.299169 O\n0.641608 0.333842 0.046696 O\n0.871792 0.333791 0.275538 O\n0.859920 0.000032 0.119721 O\n0.637252 0.666667 0.222243 O\n0.861106 0.666667 0.453732 O\n0.630693 0.152487 0.196281 O\n0.637864 0.824690 0.536916 O\n0.130239 0.818946 0.028373 O\n0.637864 0.508644 0.378893 O\n0.359716 0.509063 0.130486 O\n0.359716 0.824271 0.288090 O\n0.870842 0.151524 0.455295 O\n0.871391 0.514504 0.640332 O\n0.871391 0.818829 0.792496 O\n0.359491 0.666667 0.443720 O\n0.369262 0.000494 0.109705 O\n0.640487 0.666667 0.715358 O\n0.641608 0.999491 0.379521 O\n0.132283 0.666667 0.210861 O\n0.871792 0.999543 0.608415 O\n0.873613 0.666667 0.950144 O\n0.128871 0.332739 0.056267 O\n0.358494 0.333786 0.286631 O\n0.859920 0.333302 0.786356 O\n0.630278 0.332364 0.557333 O\n0.128619 0.847344 0.543155 O\n0.130374 0.181214 0.210707 O\n0.630693 0.180847 0.710461 O\n0.128619 0.485990 0.362477 O\n0.631097 0.485776 0.862641 O\n0.368835 0.181660 0.470621 O\n0.369676 0.847050 0.804146 O\n0.369676 0.486283 0.623763 O\n0.870842 0.181809 0.970438 O\n0.369262 0.332839 0.775878 O\n0.140564 0.333746 0.547187 O\n0.128871 0.000594 0.390195 O\n0.358494 0.999548 0.619512 O\n0.630278 0.000969 0.891636 O\n0.360216 0.666667 0.953106 O\n0.131505 0.666667 0.722899 O\n0.130374 0.152119 0.696159 O\n0.130239 0.514387 0.876093 O\n0.368835 0.151674 0.955627 O\n0.140564 0.999587 0.880107 O\n",
"nsites": 84,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 5.0898679965089775,
"density_atomic": 0.08928991589986927,
"volume": 940.755729842982,
"volume_molar": 6.744480268917821,
"formula_full": "Zn11 Fe25 O48",
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"energy": -607.96142486,
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"updated_at": "2021-11-28T01:36:34.776000Z",
"spacegroup": 8
},
{
"id": "mp-1247684",
"created_at": "2022-09-04T14:48:20.926464Z",
"structure_string": "Ca32 Mn28 Cr4 O80\n1.0\n10.971480 -0.039200 -0.182301\n-0.049862 15.365215 0.016990\n-0.177816 0.017731 11.148563\nCa Mn Cr O\n32 28 4 80\ndirect\n0.000327 0.107180 0.513814 Ca\n0.999293 0.113042 0.009872 Ca\n0.007237 0.612391 0.507935 Ca\n0.003628 0.611312 0.009742 Ca\n0.543402 0.128876 0.481492 Ca\n0.546454 0.128062 0.984444 Ca\n0.542150 0.629014 0.480561 Ca\n0.542814 0.628878 0.980322 Ca\n0.517033 0.373710 0.992187 Ca\n0.515072 0.373011 0.489219 Ca\n0.519859 0.873794 0.986736 Ca\n0.519001 0.875603 0.487094 Ca\n0.960340 0.384950 0.006086 Ca\n0.959622 0.386353 0.508884 Ca\n0.958032 0.880931 0.008359 Ca\n0.959771 0.882191 0.503934 Ca\n0.232466 0.396302 0.270935 Ca\n0.234790 0.395605 0.767249 Ca\n0.233517 0.892579 0.270872 Ca\n0.234602 0.893728 0.771057 Ca\n0.749665 0.376794 0.254673 Ca\n0.751427 0.373893 0.756692 Ca\n0.753182 0.873654 0.256391 Ca\n0.752224 0.873686 0.755470 Ca\n0.225807 0.120261 0.245082 Ca\n0.222874 0.118235 0.740819 Ca\n0.226409 0.619713 0.245818 Ca\n0.226305 0.620334 0.748094 Ca\n0.780261 0.117454 0.254021 Ca\n0.780739 0.122128 0.753833 Ca\n0.781890 0.624788 0.252324 Ca\n0.782441 0.623691 0.754585 Ca\n0.995060 0.995231 0.758490 Mn\n0.993098 0.496726 0.257703 Mn\n0.994356 0.496737 0.755958 Mn\n0.502373 0.991195 0.234119 Mn\n0.504718 0.991151 0.735327 Mn\n0.504679 0.492218 0.236629 Mn\n0.504827 0.491343 0.735273 Mn\n0.243416 0.000921 0.518448 Mn\n0.244238 0.500115 0.021922 Mn\n0.246463 0.502505 0.521279 Mn\n0.745836 0.001890 0.998738 Mn\n0.745858 0.002359 0.499384 Mn\n0.743750 0.502360 0.998032 Mn\n0.743715 0.502930 0.498026 Mn\n0.270126 0.245082 0.455720 Mn\n0.274736 0.745043 0.960990 Mn\n0.275716 0.744309 0.460174 Mn\n0.757499 0.248267 0.004036 Mn\n0.756283 0.248876 0.503190 Mn\n0.756613 0.746709 0.001925 Mn\n0.756670 0.746798 0.502953 Mn\n0.995795 0.254137 0.763309 Mn\n0.996613 0.753121 0.262206 Mn\n0.996449 0.753379 0.761198 Mn\n0.512515 0.247092 0.249689 Mn\n0.504061 0.248091 0.754217 Mn\n0.510995 0.747065 0.247974 Mn\n0.510649 0.746979 0.747427 Mn\n0.996699 0.997833 0.255948 Cr\n0.239273 0.999186 0.021692 Cr\n0.269526 0.240882 0.952926 Cr\n0.992850 0.253038 0.270781 Cr\n0.591813 0.255748 0.093538 O\n0.572491 0.253891 0.596242 O\n0.586956 0.754880 0.090912 O\n0.585725 0.755874 0.591337 O\n0.397569 0.182685 0.349325 O\n0.391929 0.180530 0.861185 O\n0.399664 0.680666 0.348190 O\n0.400166 0.682943 0.848812 O\n0.925210 0.231821 0.412350 O\n0.908040 0.235790 0.919755 O\n0.906690 0.733130 0.419107 O\n0.908102 0.733082 0.919010 O\n0.160726 0.256258 0.293679 O\n0.171019 0.254301 0.809482 O\n0.164969 0.752447 0.309939 O\n0.164469 0.754172 0.809111 O\n0.663400 0.227098 0.353690 O\n0.657117 0.228000 0.854633 O\n0.659027 0.727564 0.354950 O\n0.659262 0.727450 0.853050 O\n0.868857 0.276171 0.153308 O\n0.860274 0.275009 0.648633 O\n0.855391 0.771723 0.150948 O\n0.856286 0.773060 0.650820 O\n0.346855 0.505419 0.168702 O\n0.347788 0.508434 0.669362 O\n0.345567 0.010403 0.167721 O\n0.347250 0.009725 0.664644 O\n0.847027 0.482034 0.140241 O\n0.846201 0.481171 0.640683 O\n0.849068 0.979844 0.144109 O\n0.854635 0.982244 0.648351 O\n0.150718 0.010679 0.367984 O\n0.150636 0.012598 0.866945 O\n0.154347 0.512947 0.374557 O\n0.155551 0.509024 0.873416 O\n0.627346 0.024010 0.345587 O\n0.631470 0.024295 0.850163 O\n0.632147 0.526435 0.346063 O\n0.631216 0.525279 0.845197 O\n0.885929 0.015637 0.395339 O\n0.887011 0.016687 0.895337 O\n0.885362 0.519597 0.394891 O\n0.887061 0.516790 0.893199 O\n0.097409 0.471472 0.124552 O\n0.098608 0.473073 0.623815 O\n0.101540 0.970566 0.114882 O\n0.097662 0.973292 0.623327 O\n0.590456 0.495886 0.085840 O\n0.589547 0.495228 0.585000 O\n0.592994 0.995647 0.086452 O\n0.595403 0.995633 0.588161 O\n0.993041 0.377688 0.306929 O\n0.997229 0.375449 0.799683 O\n0.996766 0.874124 0.298640 O\n0.994608 0.875872 0.801575 O\n0.479694 0.373388 0.283217 O\n0.469386 0.375096 0.789488 O\n0.474559 0.872874 0.282129 O\n0.474967 0.871845 0.780391 O\n-0.000021 0.127917 0.219477 O\n0.000219 0.128544 0.723429 O\n0.000775 0.627180 0.219976 O\n0.001295 0.627776 0.719673 O\n0.219638 0.138366 0.036086 O\n0.216840 0.133410 0.534838 O\n0.223689 0.631917 0.038534 O\n0.224476 0.633234 0.541555 O\n0.755049 0.125910 0.041501 O\n0.754452 0.125747 0.541668 O\n0.750462 0.624424 0.040489 O\n0.748816 0.625058 0.543862 O\n0.296862 0.376585 0.487141 O\n0.292876 0.363564 0.994368 O\n0.298863 0.878569 0.485016 O\n0.300910 0.878746 0.985300 O\n0.740096 0.377558 0.463831 O\n0.740422 0.376534 0.966084 O\n0.742533 0.874462 0.466529 O\n0.742409 0.873578 0.965263 O\n",
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"elements": [
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"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
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"volume": 1878.8923681024958,
"volume_molar": 7.857607162224282,
"formula_full": "Ca32 Mn28 Cr4 O80",
"formula_reduced": "Ca8Mn7CrO20",
"formula_anonymous": "AB7C8D20",
"energy": -1121.01979586,
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"updated_at": "2021-11-28T01:39:26.488000Z",
"spacegroup": 1
},
{
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