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{
"id": "mp-849590",
"created_at": "2022-09-04T14:43:59.847002Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.236957 0.000000 0.000000\n0.122580 9.147824 0.000000\n0.150112 0.185516 10.118414\nLi Fe B O\n4 8 8 24\ndirect\n0.151794 0.171225 0.652926 Li\n0.329406 0.328086 0.403400 Li\n0.327527 0.318394 0.921689 Li\n0.827987 0.829454 0.403982 Li\n0.171312 0.829012 0.630951 Fe\n0.165100 0.505484 0.136306 Fe\n0.317725 0.990217 0.880690 Fe\n0.350700 0.659456 0.375406 Fe\n0.655448 0.349450 0.627630 Fe\n0.667151 0.003769 0.126666 Fe\n0.843574 0.160745 0.377846 Fe\n0.829357 0.504764 0.876785 Fe\n0.154143 0.499005 0.625249 B\n0.166817 0.833850 0.132332 B\n0.338761 0.998062 0.383622 B\n0.329919 0.660556 0.874193 B\n0.672205 0.003884 0.626857 B\n0.670631 0.332003 0.123960 B\n0.834357 0.497378 0.375279 B\n0.824387 0.175241 0.879913 B\n0.094840 0.481105 0.333278 O\n0.085900 0.170997 0.858893 O\n0.200173 0.782724 0.825277 O\n0.214050 0.869112 0.424417 O\n0.217636 0.130943 0.390886 O\n0.189055 0.538534 0.922426 O\n0.279159 0.367137 0.606309 O\n0.322755 0.945395 0.085630 O\n0.261096 0.629153 0.581610 O\n0.278709 0.699149 0.167087 O\n0.409740 0.351161 0.117035 O\n0.408976 0.997124 0.661161 O\n0.592737 0.987299 0.337976 O\n0.587872 0.654213 0.877744 O\n0.683497 0.305447 0.850197 O\n0.703429 0.371476 0.413353 O\n0.724337 0.631922 0.378791 O\n0.687594 0.057346 0.929141 O\n0.829315 0.446157 0.080500 O\n0.816235 0.877470 0.613916 O\n0.784000 0.137769 0.599469 O\n0.776937 0.201768 0.167531 O\n0.910307 0.853685 0.145405 O\n0.913379 0.500465 0.684379 O\n",
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"formula_full": "Li4 Fe8 B8 O24",
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"updated_at": "2021-11-28T01:36:11.371000Z",
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{
"id": "mp-849591",
"created_at": "2022-09-04T14:45:35.964441Z",
"structure_string": "Li11 V6 O5 F19\n1.0\n5.172666 0.000000 0.000000\n0.028823 5.420569 0.000000\n0.023484 2.508831 16.126087\nLi V O F\n11 6 5 19\ndirect\n0.486980 0.673621 0.560611 Li\n0.013375 0.830140 0.224807 Li\n0.019053 0.483969 0.891518 Li\n0.509700 0.005356 0.105703 Li\n0.526215 0.491584 0.794569 Li\n0.982425 0.822304 0.439579 Li\n0.015486 0.158798 0.556322 Li\n0.485965 0.996919 0.891200 Li\n0.484018 0.344585 0.223669 Li\n0.986132 0.496410 0.107249 Li\n0.509257 0.339811 0.437044 Li\n0.497430 0.466124 0.001332 V\n0.494346 0.800411 0.333496 V\n0.988707 0.686441 0.665935 V\n0.999259 0.028484 0.001842 V\n0.515563 0.151104 0.665115 V\n0.994837 0.358773 0.334678 V\n0.684355 0.204838 0.964320 O\n0.687575 0.875978 0.631478 O\n0.188433 0.285946 0.041350 O\n0.678887 0.531668 0.299774 O\n0.184168 0.617366 0.372435 O\n0.826625 0.380590 0.626011 F\n0.327561 0.482559 0.687633 F\n0.860928 0.867128 0.117360 F\n0.877838 0.584002 0.781061 F\n0.634694 0.699372 0.452513 F\n0.364791 0.959720 0.218790 F\n0.373361 0.625268 0.883908 F\n0.135087 0.795068 0.549906 F\n0.827340 0.700190 0.969584 F\n0.826641 0.029765 0.303242 F\n0.320235 0.121302 0.367685 F\n0.180145 0.975158 0.694469 F\n0.860960 0.198223 0.450094 F\n0.148203 0.138633 0.889339 F\n0.642586 0.364839 0.119010 F\n0.135369 0.466233 0.217440 F\n0.592753 0.136933 0.781628 F\n0.370246 0.283225 0.550986 F\n0.325319 0.788914 0.034913 F\n",
"nsites": 41,
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"elements": [
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"F"
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"formula_full": "Li11 V6 O5 F19",
"formula_reduced": "Li11V6O5F19",
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"energy": -259.89303354,
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"updated_at": "2021-11-28T01:37:12.054000Z",
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{
"id": "mp-849592",
"created_at": "2022-09-04T14:43:18.119990Z",
"structure_string": "Mn12 O10 F14\n1.0\n4.676755 0.070768 0.025627\n0.078771 5.746153 -0.001371\n0.082548 -0.005815 15.673205\nMn O F\n12 10 14\ndirect\n0.014864 0.176336 0.419373 Mn\n0.019982 0.845019 0.243031 Mn\n0.034282 0.166783 0.081337 Mn\n0.004468 0.149755 0.740797 Mn\n0.024166 0.857125 0.576941 Mn\n0.020756 0.860594 0.911271 Mn\n0.484696 0.339320 0.588733 Mn\n0.503602 0.326890 0.928393 Mn\n0.510740 0.352303 0.252813 Mn\n0.489944 0.640813 0.085032 Mn\n0.496091 0.641264 0.422399 Mn\n0.497347 0.647234 0.752181 Mn\n0.212922 0.106779 0.633930 O\n0.220137 0.116605 0.972440 O\n0.235504 0.886937 0.134045 O\n0.224500 0.891026 0.470303 O\n0.227165 0.887347 0.798434 O\n0.288650 0.394310 0.148155 O\n0.282713 0.401045 0.483033 O\n0.724992 0.381841 0.030615 O\n0.722264 0.387825 0.362307 O\n0.705439 0.372842 0.694521 O\n0.234726 0.115822 0.304613 F\n0.259081 0.608942 0.309616 F\n0.252049 0.607628 0.646493 F\n0.267611 0.385045 0.817473 F\n0.254343 0.613175 0.972956 F\n0.737430 0.617907 0.197869 F\n0.751578 0.621373 0.534532 F\n0.728851 0.615099 0.863823 F\n0.782788 0.126996 0.189509 F\n0.748015 0.119881 0.523683 F\n0.757622 0.878852 0.357111 F\n0.751899 0.871616 0.021983 F\n0.767071 0.120078 0.848827 F\n0.761710 0.867593 0.681426 F\n",
"nsites": 36,
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"elements": [
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"O",
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],
"chemical_system": "F-Mn-O",
"density": 4.279502019645714,
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"volume": 421.0919375112227,
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"formula_full": "Mn12 O10 F14",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -272.40359718,
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},
{
"id": "mp-849596",
"created_at": "2022-09-04T14:45:30.077166Z",
"structure_string": "Mn21 O40\n1.0\n4.203005 4.138053 0.000000\n-4.203005 4.138053 0.000000\n0.000000 4.079485 20.703927\nMn O\n21 40\ndirect\n0.600651 0.500340 0.649406 Mn\n0.798602 0.699805 0.251749 Mn\n0.699996 0.099815 0.450151 Mn\n0.702716 0.590566 0.947244 Mn\n0.900060 0.800113 0.549816 Mn\n0.706212 0.104570 0.949306 Mn\n0.900185 0.300004 0.549849 Mn\n0.091452 0.499792 0.152879 Mn\n0.996563 0.903580 0.845522 Mn\n0.895430 0.293788 0.050694 Mn\n0.100153 0.500829 0.649378 Mn\n0.299977 0.698658 0.251101 Mn\n0.199887 0.099940 0.450184 Mn\n0.096420 0.003437 0.154478 Mn\n0.167594 0.832406 0.000000 Mn\n0.301342 0.700023 0.748899 Mn\n0.499171 0.899847 0.350622 Mn\n0.300195 0.201398 0.748251 Mn\n0.499660 0.399349 0.350594 Mn\n0.500208 0.908548 0.847121 Mn\n0.409434 0.297284 0.052756 Mn\n0.719188 0.655032 0.345341 O\n0.714172 0.149195 0.356254 O\n0.679727 0.544555 0.555575 O\n0.875437 0.747883 0.158471 O\n0.685600 0.050539 0.544029 O\n0.739211 0.688125 0.851936 O\n0.944532 0.879459 0.455880 O\n0.664351 0.513707 0.044543 O\n0.855655 0.720923 0.643772 O\n0.054496 0.919637 0.247158 O\n0.750572 0.119289 0.853739 O\n0.949461 0.314400 0.455971 O\n0.679996 0.059245 0.041567 O\n0.850805 0.285828 0.643746 O\n0.048386 0.484725 0.246125 O\n0.924313 0.852579 0.940821 O\n0.940755 0.320004 0.958433 O\n0.114686 0.549907 0.555610 O\n0.310324 0.750289 0.157427 O\n0.120541 0.055468 0.544120 O\n0.080363 0.945504 0.752842 O\n0.085713 0.451587 0.743178 O\n0.880711 0.249428 0.146261 O\n0.285077 0.649690 0.344708 O\n0.279077 0.144345 0.356228 O\n0.126428 0.529920 0.058493 O\n0.350310 0.714923 0.655292 O\n0.548413 0.914287 0.256822 O\n0.249711 0.689676 0.842573 O\n0.450093 0.885314 0.444390 O\n0.344968 0.280812 0.654659 O\n0.544495 0.479091 0.256625 O\n0.147421 0.075687 0.059179 O\n0.252117 0.124563 0.841529 O\n0.455445 0.320273 0.444425 O\n0.515275 0.951614 0.753875 O\n0.311875 0.260789 0.148064 O\n0.520909 0.455505 0.743375 O\n0.470080 0.873572 0.941507 O\n0.486293 0.335649 0.955457 O\n",
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"elements": [
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"density": 4.135748875875307,
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"formula_full": "Mn21 O40",
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"energy": -499.89354723,
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"updated_at": "2021-11-28T01:37:03.721000Z",
"spacegroup": 5
},
{
"id": "mp-8496",
"created_at": "2022-09-04T14:47:13.770872Z",
"structure_string": "Sr4 Sm2 Nb2 O12\n1.0\n6.035650 0.000000 0.000000\n0.000000 5.894476 0.000000\n0.000000 5.855143 8.411501\nSr Sm Nb O\n4 2 2 12\ndirect\n0.956409 0.740325 0.748657 Sr\n0.456409 0.259675 0.751343 Sr\n0.043591 0.259675 0.251343 Sr\n0.543591 0.740325 0.248657 Sr\n0.500000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.224150 0.365909 0.947357 O\n0.724150 0.634091 0.552643 O\n0.775850 0.634091 0.052643 O\n0.275850 0.365909 0.447357 O\n0.966991 0.823443 0.268386 O\n0.466991 0.176557 0.231614 O\n0.033009 0.176557 0.731614 O\n0.533009 0.823443 0.768386 O\n0.309858 0.730804 0.045621 O\n0.809858 0.269196 0.454379 O\n0.690142 0.269196 0.954379 O\n0.190142 0.730804 0.545621 O\n",
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"formula_full": "Sr4 Sm2 Nb2 O12",
"formula_reduced": "Sr2SmNbO6",
"formula_anonymous": "ABC2D6",
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{
"id": "mp-849603",
"created_at": "2022-09-04T14:40:32.823504Z",
"structure_string": "Li3 Fe9 O5 F11\n1.0\n6.270036 0.000000 0.000000\n3.104582 5.467220 0.000000\n3.132548 1.809383 10.073066\nLi Fe O F\n3 9 5 11\ndirect\n0.927309 0.945240 0.687740 Li\n0.942809 0.445095 0.194464 Li\n0.444016 0.937637 0.197796 Li\n0.687439 0.702459 0.926618 Fe\n0.983554 0.990907 0.027139 Fe\n0.439642 0.943164 0.692225 Fe\n0.932355 0.446217 0.688394 Fe\n0.863806 0.866452 0.354315 Fe\n0.432727 0.351154 0.859331 Fe\n0.477539 0.474004 0.509303 Fe\n0.423467 0.429028 0.199071 Fe\n0.200180 0.204587 0.425305 Fe\n0.592247 0.573012 0.799506 O\n0.583756 0.030256 0.805511 O\n0.269612 0.299358 0.574054 O\n0.071916 0.552096 0.297949 O\n0.549685 0.080005 0.296334 O\n0.827557 0.823507 0.565451 F\n0.821567 0.300327 0.562193 F\n0.301644 0.828933 0.570368 F\n0.063956 0.574695 0.811271 F\n0.794040 0.789013 0.070810 F\n0.563827 0.569666 0.307377 F\n0.050679 0.062392 0.822433 F\n0.797782 0.344808 0.060937 F\n0.331921 0.796003 0.070912 F\n0.076994 0.078236 0.308277 F\n0.297977 0.311747 0.064916 F\n",
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],
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"volume": 345.30134029122473,
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"formula_full": "Li3 Fe9 O5 F11",
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"energy": -189.91295706,
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"updated_at": "2021-11-28T01:35:00.078000Z",
"spacegroup": 1
},
{
"id": "mp-849604",
"created_at": "2022-09-04T14:42:49.333404Z",
"structure_string": "Na8 Cr2 O6\n1.0\n2.919440 5.701725 0.000000\n-2.919440 5.701725 0.000000\n0.000000 3.247141 7.595792\nNa Cr O\n8 2 6\ndirect\n0.029031 0.743482 0.937205 Na\n0.743482 0.029031 0.437205 Na\n0.126683 0.440136 0.638012 Na\n0.484967 0.909177 0.844293 Na\n0.440136 0.126683 0.138012 Na\n0.909177 0.484967 0.344293 Na\n0.278302 0.965554 0.532109 Na\n0.965554 0.278302 0.032109 Na\n0.653699 0.377622 0.750916 Cr\n0.377622 0.653699 0.250916 Cr\n0.349987 0.345265 0.849644 O\n0.345265 0.349987 0.349644 O\n0.693694 0.679976 0.605594 O\n0.015590 0.121717 0.794595 O\n0.679976 0.693694 0.105594 O\n0.121717 0.015590 0.294595 O\n",
"nsites": 16,
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"density": 2.520960087739801,
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"volume": 252.87673789340985,
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"formula_full": "Na8 Cr2 O6",
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"energy": -84.50992526,
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},
{
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"is_magnetic": true,
"total_magnetization": 56.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.380000Z",
"spacegroup": 8
}
]
}