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{
"id": "mp-1201658",
"created_at": "2022-09-04T14:47:29.324621Z",
"structure_string": "Mn2 Al4 P4 H20 O26 F4\n1.0\n6.096541 0.000000 0.000000\n-0.484922 9.908606 0.000000\n-1.682936 -1.355723 9.764682\nMn Al P H O F\n2 4 4 20 26 4\ndirect\n0.347634 0.411363 0.591651 Mn\n0.652366 0.588637 0.408349 Mn\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.185188 0.716206 0.798945 Al\n0.814812 0.283794 0.201055 Al\n0.710521 0.731511 0.896714 P\n0.289479 0.268489 0.103286 P\n0.913988 0.439343 0.670163 P\n0.086012 0.560657 0.329837 P\n0.501086 0.149139 0.809548 H\n0.498914 0.850861 0.190452 H\n0.700449 0.052357 0.799462 H\n0.299551 0.947643 0.200538 H\n0.112887 0.908156 0.661322 H\n0.887113 0.091844 0.338678 H\n0.095543 0.769452 0.549107 H\n0.904457 0.230548 0.450893 H\n0.519305 0.202627 0.435457 H\n0.480695 0.797373 0.564543 H\n0.283107 0.229877 0.362874 H\n0.716893 0.770123 0.637126 H\n0.365443 0.352310 0.863465 H\n0.634557 0.647690 0.136535 H\n0.607571 0.366659 0.820651 H\n0.392429 0.633341 0.179349 H\n0.070828 0.088853 0.842887 H\n0.929172 0.911147 0.157113 H\n0.988655 0.155245 0.710308 H\n0.011345 0.844755 0.289692 H\n0.483727 0.689050 0.802936 O\n0.516273 0.310950 0.197064 O\n0.882489 0.744792 0.800597 O\n0.117511 0.255208 0.199403 O\n0.702556 0.869281 0.987794 O\n0.297444 0.130719 0.012206 O\n0.777106 0.626699 0.996282 O\n0.222894 0.373301 0.003718 O\n0.877458 0.424316 0.816690 O\n0.122542 0.575684 0.183310 O\n0.000711 0.308237 0.601571 O\n0.999289 0.691763 0.398429 O\n0.693407 0.475872 0.585860 O\n0.306593 0.524128 0.414140 O\n0.108049 0.552016 0.676622 O\n0.891951 0.447984 0.323378 O\n0.549890 0.057286 0.825520 O\n0.450110 0.942714 0.174480 O\n0.172897 0.818149 0.642402 O\n0.827103 0.181851 0.357598 O\n0.370837 0.221753 0.454480 O\n0.629163 0.778247 0.545520 O\n0.451385 0.326653 0.788082 O\n0.548615 0.673347 0.211918 O\n0.972133 0.071288 0.752267 O\n0.027867 0.928712 0.247733 O\n0.262948 0.880940 0.909630 F\n0.737052 0.119060 0.090370 F\n0.192145 0.623869 0.948472 F\n0.807855 0.376131 0.051528 F\n",
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"volume": 589.8670851616475,
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"formula_full": "Mn2 Al4 P4 H20 O26 F4",
"formula_reduced": "MnAl2P2H10O13F2",
"formula_anonymous": "AB2C2D2E10F13",
"energy": -389.88232926,
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"energy_uncorrected": -366.83632926,
"band_gap": 4.582199999999999,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.944000Z",
"spacegroup": 2
},
{
"id": "mp-1246807",
"created_at": "2022-09-04T14:47:31.189669Z",
"structure_string": "Sr8 Mn4 N8\n1.0\n6.346713 0.018621 0.000000\n10.344778 4.947779 0.000000\n0.000000 0.000000 12.318646\nSr Mn N\n8 4 8\ndirect\n0.000000 0.444582 0.860649 Sr\n0.000000 0.555418 0.139351 Sr\n0.000000 0.055418 0.360649 Sr\n0.000000 0.944582 0.639351 Sr\n0.000000 0.140485 0.928026 Sr\n0.000000 0.859515 0.071974 Sr\n0.000000 0.359515 0.428026 Sr\n0.000000 0.640485 0.571974 Sr\n0.000000 0.264610 0.666022 Mn\n0.000000 0.735390 0.333978 Mn\n0.000000 0.235390 0.166022 Mn\n0.000000 0.764610 0.833978 Mn\n0.000000 0.416284 0.635977 N\n0.000000 0.583716 0.364023 N\n0.000000 0.083716 0.135977 N\n0.000000 0.916284 0.864023 N\n0.000000 0.154851 0.565759 N\n0.000000 0.845149 0.434241 N\n0.000000 0.345149 0.065759 N\n0.000000 0.654851 0.934241 N\n",
"nsites": 20,
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"elements": [
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"Mn",
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],
"chemical_system": "Mn-N-Sr",
"density": 4.460680384677492,
"density_atomic": 0.05202117593629415,
"volume": 384.45882162472213,
"volume_molar": 11.576325701239043,
"formula_full": "Sr8 Mn4 N8",
"formula_reduced": "Sr2MnN2",
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"spacegroup": 64
},
{
"id": "mp-1174322",
"created_at": "2022-09-04T14:47:31.906421Z",
"structure_string": "Li8 Mn6 O14\n1.0\n3.004305 0.000000 0.000000\n0.153115 5.108123 0.000000\n0.291797 0.160312 16.989173\nLi Mn O\n8 6 14\ndirect\n0.500000 0.500000 0.000000 Li\n0.935750 0.650592 0.138136 Li\n0.353744 0.779856 0.286068 Li\n0.785525 0.928974 0.428217 Li\n0.214475 0.071026 0.571783 Li\n0.646256 0.220144 0.713932 Li\n0.064250 0.349408 0.861864 Li\n0.000000 0.000000 0.000000 Li\n0.565164 0.865142 0.862682 Mn\n0.434836 0.134858 0.137318 Mn\n0.867974 0.288728 0.283368 Mn\n0.286296 0.429051 0.427819 Mn\n0.713704 0.570949 0.572181 Mn\n0.132026 0.711272 0.716632 Mn\n0.064689 0.704157 0.918882 O\n0.453661 0.840003 0.078176 O\n0.925081 0.995153 0.207293 O\n0.290838 0.124600 0.356858 O\n0.715337 0.268083 0.501137 O\n0.145457 0.406456 0.644886 O\n0.570458 0.559451 0.785946 O\n0.935311 0.295843 0.081118 O\n0.429542 0.440549 0.214054 O\n0.854543 0.593544 0.355114 O\n0.284663 0.731917 0.498863 O\n0.709162 0.875400 0.643142 O\n0.074919 0.004847 0.792707 O\n0.546339 0.159997 0.921824 O\n",
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"elements": [
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"Mn",
"O"
],
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"density": 3.8796649549291486,
"density_atomic": 0.1073941007316172,
"volume": 260.7219559477786,
"volume_molar": 5.607515421214436,
"formula_full": "Li8 Mn6 O14",
"formula_reduced": "Li4Mn3O7",
"formula_anonymous": "A3B4C7",
"energy": -198.79443848,
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"spacegroup": 2
},
{
"id": "mp-1246842",
"created_at": "2022-09-04T14:47:32.281488Z",
"structure_string": "Mn1 Cd2 N2\n1.0\n2.905412 -0.014765 0.451916\n-1.465492 2.538309 0.000000\n1.336904 0.771862 9.929968\nMn Cd N\n1 2 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.440025 0.220012 0.181454 Cd\n0.559975 0.779988 0.818546 Cd\n0.523314 0.261658 0.610015 N\n0.476686 0.738342 0.389985 N\n",
"nsites": 5,
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"elements": [
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"formula_full": "Mn1 Cd2 N2",
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},
{
"id": "mp-1239274",
"created_at": "2022-09-04T14:47:29.015882Z",
"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n3.567859 0.000000 0.000000\n0.000000 11.246141 0.000000\n0.000000 0.000000 12.846097\nZr Cr Cu S\n4 4 4 16\ndirect\n0.000000 0.800389 0.115986 Zr\n0.500000 0.199611 0.615986 Zr\n0.000000 0.832718 0.583524 Zr\n0.500000 0.167282 0.083524 Zr\n0.500000 0.688599 0.884651 Cr\n0.000000 0.311401 0.384651 Cr\n0.500000 0.652038 0.408723 Cr\n0.000000 0.347962 0.908723 Cr\n0.500000 0.469721 0.673895 Cu\n0.000000 0.985753 0.359248 Cu\n0.000000 0.530279 0.173895 Cu\n0.500000 0.014247 0.859248 Cu\n0.000000 0.684620 0.289717 S\n0.500000 0.775038 0.710458 S\n0.500000 0.315380 0.789717 S\n0.000000 0.224962 0.210458 S\n0.500000 0.645505 0.066688 S\n0.000000 0.838871 0.920537 S\n0.000000 0.354495 0.566688 S\n0.500000 0.161129 0.420537 S\n0.000000 0.618648 0.529483 S\n0.500000 0.872173 0.438538 S\n0.500000 0.381352 0.029483 S\n0.000000 0.127827 0.938538 S\n0.000000 0.553222 0.841109 S\n0.500000 0.951983 0.177443 S\n0.500000 0.446778 0.341109 S\n0.000000 0.048017 0.677443 S\n",
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],
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"volume": 515.4450866693028,
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"formula_full": "Zr4 Cr4 Cu4 S16",
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{
"id": "mp-862606",
"created_at": "2022-09-04T14:47:30.916714Z",
"structure_string": "Eu1 Sn1 O3\n1.0\n4.124797 0.000000 0.000000\n0.000000 4.124797 0.000000\n0.000000 0.000000 4.124797\nEu Sn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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],
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"volume": 70.179091119328,
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"formula_full": "Eu1 Sn1 O3",
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{
"id": "mp-8825",
"created_at": "2022-09-04T14:47:29.019794Z",
"structure_string": "Pr24 O44\n1.0\n6.916873 0.000000 0.000000\n0.092963 12.263900 0.000000\n2.733831 0.191398 13.171406\nPr O\n24 44\ndirect\n0.491394 0.421511 0.251186 Pr\n0.508606 0.578489 0.748814 Pr\n0.750104 0.405074 0.504650 Pr\n0.249896 0.594926 0.495350 Pr\n0.247120 0.236935 0.505715 Pr\n0.752880 0.763065 0.494285 Pr\n0.263403 0.416215 0.002525 Pr\n0.736597 0.583785 0.997475 Pr\n0.242373 0.079733 0.997750 Pr\n0.757627 0.920267 0.002250 Pr\n0.008492 0.730955 0.749762 Pr\n0.991508 0.269045 0.250238 Pr\n0.256849 0.919001 0.477841 Pr\n0.743151 0.080999 0.522159 Pr\n0.543702 0.911460 0.755624 Pr\n0.456298 0.088540 0.244376 Pr\n0.744689 0.247315 0.020532 Pr\n0.255311 0.752685 0.979468 Pr\n0.466147 0.245337 0.748551 Pr\n0.533853 0.754663 0.251449 Pr\n0.016074 0.426318 0.738897 Pr\n0.983926 0.573682 0.261103 Pr\n0.005301 0.077321 0.753575 Pr\n0.994699 0.922679 0.246425 Pr\n0.077828 0.064781 0.572630 O\n0.922172 0.935219 0.427370 O\n0.471627 0.077579 0.422580 O\n0.528373 0.922421 0.577420 O\n0.067286 0.768757 0.567196 O\n0.932714 0.231243 0.432804 O\n0.706071 0.744791 0.678792 O\n0.293929 0.255209 0.321208 O\n0.859995 0.904929 0.807099 O\n0.140005 0.095071 0.192901 O\n0.310523 0.062134 0.807503 O\n0.689477 0.937866 0.192497 O\n0.550763 0.244885 0.565942 O\n0.449237 0.755115 0.434058 O\n0.695366 0.093079 0.705839 O\n0.304634 0.906921 0.294161 O\n0.570028 0.416021 0.064102 O\n0.676739 0.241964 0.201361 O\n0.455655 0.913612 0.937631 O\n0.544345 0.086388 0.062369 O\n0.071464 0.251652 0.062757 O\n0.928536 0.748348 0.937243 O\n0.927914 0.092119 0.935065 O\n0.072086 0.907881 0.064935 O\n0.849267 0.752811 0.299912 O\n0.150733 0.247189 0.700088 O\n0.584303 0.579250 0.555299 O\n0.415697 0.420750 0.444701 O\n0.692891 0.585147 0.182824 O\n0.307109 0.414853 0.817176 O\n0.054442 0.597553 0.069757 O\n0.945558 0.402447 0.930243 O\n0.920857 0.588690 0.449709 O\n0.079143 0.411310 0.550291 O\n0.790214 0.421506 0.323288 O\n0.209786 0.578494 0.676712 O\n0.307156 0.600386 0.303494 O\n0.692844 0.399614 0.696506 O\n0.182399 0.422034 0.188002 O\n0.817601 0.577966 0.811998 O\n0.531359 0.756192 0.070961 O\n0.468641 0.243808 0.929039 O\n0.429972 0.583979 0.935898 O\n0.323261 0.758036 0.798639 O\n",
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"density": 6.072270546112011,
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"volume": 1117.30190473583,
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"formula_full": "Pr24 O44",
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{
"id": "mp-1178149",
"created_at": "2022-09-04T14:47:28.333113Z",
"structure_string": "K6 Mn2 P2 C2 O14\n1.0\n7.048050 0.000000 0.000000\n0.000000 5.672181 0.000000\n0.000000 0.160199 9.765115\nK Mn P C O\n6 2 2 2 14\ndirect\n0.250000 0.762081 0.921262 K\n0.008719 0.258616 0.730721 K\n0.491281 0.258616 0.730721 K\n0.508719 0.741384 0.269279 K\n0.991281 0.741384 0.269279 K\n0.750000 0.237919 0.078738 K\n0.750000 0.774902 0.636177 Mn\n0.250000 0.225098 0.363823 Mn\n0.250000 0.714779 0.577547 P\n0.750000 0.285221 0.422453 P\n0.750000 0.741624 0.917789 C\n0.250000 0.258376 0.082211 C\n0.250000 0.267203 0.949262 O\n0.750000 0.943939 0.851887 O\n0.750000 0.549201 0.846314 O\n0.070478 0.760892 0.667096 O\n0.429522 0.760892 0.667096 O\n0.250000 0.450469 0.533591 O\n0.750000 0.124286 0.552734 O\n0.250000 0.875714 0.447266 O\n0.750000 0.549531 0.466409 O\n0.570478 0.239108 0.332904 O\n0.929522 0.239108 0.332904 O\n0.250000 0.450799 0.153686 O\n0.250000 0.056061 0.148113 O\n0.750000 0.732797 0.050738 O\n",
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"formula_full": "K6 Mn2 P2 C2 O14",
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{
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