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{
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{
"id": "mp-768699",
"created_at": "2022-09-04T14:46:20.741880Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.236869 0.000000 0.000000\n-0.141162 8.344746 0.000000\n-0.050889 -0.755605 10.197072\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.967242 0.258771 0.876095 Li\n0.528817 0.260009 0.375744 Li\n0.471630 0.742190 0.622592 Li\n0.471870 0.739635 0.122932 Li\n0.249972 0.329382 0.603269 Mn\n0.251786 0.329603 0.103368 Mn\n0.753067 0.670242 0.896902 Mn\n0.755733 0.670953 0.397333 Mn\n0.749857 0.426300 0.637993 P\n0.746073 0.425985 0.138330 P\n0.247606 0.574595 0.861885 P\n0.257259 0.574104 0.362335 P\n0.250310 0.049229 0.645125 C\n0.255276 0.049500 0.144874 C\n0.745974 0.949955 0.854710 C\n0.741690 0.950228 0.355121 C\n0.253062 0.104013 0.527485 O\n0.758658 0.091733 0.830143 O\n0.234956 0.104228 0.027937 O\n0.230822 0.171164 0.735768 O\n0.726834 0.091848 0.331126 O\n0.260289 0.171712 0.236330 O\n0.945872 0.327423 0.595311 O\n0.559064 0.312000 0.594457 O\n0.941736 0.324793 0.095549 O\n0.555335 0.313023 0.095709 O\n0.226265 0.414945 0.928319 O\n0.755162 0.465276 0.789397 O\n0.271759 0.414398 0.428740 O\n0.736044 0.465762 0.289576 O\n0.274393 0.534728 0.711554 O\n0.733867 0.585766 0.571519 O\n0.276005 0.535159 0.211273 O\n0.740156 0.585673 0.071649 O\n0.056786 0.685142 0.892858 O\n0.442346 0.677259 0.916079 O\n0.445209 0.689376 0.410644 O\n0.058816 0.671703 0.399536 O\n0.726845 0.827210 0.764102 O\n0.267154 0.907958 0.669450 O\n0.740475 0.827564 0.263998 O\n0.754696 0.895560 0.972342 O\n0.270759 0.907604 0.168067 O\n0.760101 0.896295 0.472477 O\n",
"nsites": 44,
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"elements": [
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"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.7141379928968394,
"density_atomic": 0.08290819238406408,
"volume": 530.7075059141841,
"volume_molar": 7.263625688644885,
"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -337.37139571,
"energy_per_atom": -7.6675317206818185,
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"updated_at": "2021-11-28T01:37:27.694000Z",
"spacegroup": 1
},
{
"id": "mp-1176717",
"created_at": "2022-09-04T14:43:49.901694Z",
"structure_string": "Li6 Fe6 P6 C6 O42\n1.0\n8.403057 0.043400 -0.025164\n0.439501 5.157303 0.004481\n-0.057694 0.023236 19.251545\nLi Fe P C O\n6 6 6 6 42\ndirect\n0.110860 0.770586 0.415765 Li\n0.112019 0.769906 0.750912 Li\n0.733835 0.742314 0.995689 Li\n0.897003 0.238442 0.914727 Li\n0.890157 0.229517 0.247342 Li\n0.888932 0.229744 0.583421 Li\n0.333583 0.801745 0.917095 Fe\n0.333421 0.806719 0.249105 Fe\n0.333764 0.802104 0.583310 Fe\n0.661026 0.202667 0.085736 Fe\n0.667091 0.197649 0.750130 Fe\n0.666077 0.198628 0.417177 Fe\n0.424820 0.727390 0.750280 P\n0.419989 0.728196 0.081568 P\n0.422602 0.729476 0.416548 P\n0.575623 0.276372 0.251632 P\n0.576701 0.271166 0.583633 P\n0.579066 0.268689 0.916735 P\n0.042921 0.707064 0.247936 C\n0.041457 0.706723 0.583299 C\n0.039570 0.712022 0.920232 C\n0.954340 0.291063 0.080016 C\n0.958902 0.293352 0.417061 C\n0.959590 0.293167 0.749946 C\n0.070403 0.948561 0.250183 O\n0.069268 0.948505 0.583062 O\n0.067825 0.952458 0.915629 O\n0.098102 0.339936 0.083364 O\n0.093803 0.381475 0.416299 O\n0.094649 0.381219 0.749854 O\n0.168581 0.541396 0.583203 O\n0.170117 0.542809 0.246703 O\n0.165247 0.544602 0.917287 O\n0.310414 0.805044 0.018928 O\n0.324053 0.812913 0.146239 O\n0.309081 0.796135 0.353871 O\n0.309980 0.796667 0.478940 O\n0.313680 0.789835 0.813604 O\n0.310260 0.798659 0.688244 O\n0.426219 0.127886 0.913190 O\n0.425488 0.128883 0.252957 O\n0.426209 0.123226 0.583229 O\n0.469689 0.431714 0.081318 O\n0.478206 0.436454 0.416804 O\n0.478995 0.434305 0.749629 O\n0.522047 0.569707 0.252624 O\n0.521592 0.564337 0.583914 O\n0.534339 0.565655 0.924473 O\n0.579230 0.862216 0.076031 O\n0.575240 0.875430 0.750887 O\n0.573205 0.877630 0.416835 O\n0.684140 0.212174 0.187641 O\n0.692501 0.206156 0.312857 O\n0.689584 0.204674 0.521324 O\n0.690207 0.202549 0.646218 O\n0.692471 0.211109 0.854218 O\n0.690786 0.173942 0.978794 O\n0.838203 0.474755 0.073760 O\n0.832773 0.459059 0.750123 O\n0.832038 0.459029 0.417449 O\n0.902201 0.629058 0.926493 O\n0.908107 0.618711 0.248317 O\n0.906502 0.618818 0.583691 O\n0.910158 0.058485 0.084219 O\n0.931871 0.051417 0.750075 O\n0.931149 0.051732 0.417561 O\n",
"nsites": 66,
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"elements": [
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"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.601723171308888,
"density_atomic": 0.07914328564701746,
"volume": 833.9305028901997,
"volume_molar": 7.609161927973286,
"formula_full": "Li6 Fe6 P6 C6 O42",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -494.2295497199999,
"energy_per_atom": -7.48832651090909,
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"updated_at": "2021-11-28T01:36:24.752000Z",
"spacegroup": 1
},
{
"id": "mp-768697",
"created_at": "2022-09-04T14:42:14.861836Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n5.116681 0.000000 0.000000\n-0.029547 6.237034 0.000000\n-1.238175 -0.285238 16.623943\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.755988 0.967068 0.130701 Li\n0.242380 0.472427 0.369018 Li\n0.753714 0.528008 0.630820 Li\n0.247795 0.468835 0.871393 Li\n0.206144 0.254075 0.164678 Mn\n0.794385 0.761864 0.335364 Mn\n0.206181 0.247693 0.664685 Mn\n0.794136 0.747112 0.835090 Mn\n0.276561 0.751465 0.212658 P\n0.723546 0.253012 0.287448 P\n0.276300 0.744244 0.713153 P\n0.723849 0.251938 0.786829 P\n0.289598 0.245365 0.024794 C\n0.710635 0.736503 0.474740 C\n0.290036 0.260813 0.524817 C\n0.709112 0.751231 0.974916 C\n0.054408 0.246783 0.052126 O\n0.660452 0.763124 0.046092 O\n0.471160 0.229243 0.085882 O\n0.174850 0.942786 0.161311 O\n0.207947 0.556752 0.156907 O\n0.856645 0.233964 0.207594 O\n0.578215 0.773520 0.232483 O\n0.422103 0.273043 0.267648 O\n0.143127 0.739661 0.292398 O\n0.791744 0.064355 0.343593 O\n0.826893 0.449580 0.338342 O\n0.528485 0.735892 0.413459 O\n0.336950 0.277031 0.453955 O\n0.945190 0.754223 0.447911 O\n0.055790 0.240956 0.552053 O\n0.662404 0.722412 0.545929 O\n0.472366 0.262345 0.586263 O\n0.207257 0.944824 0.665050 O\n0.175747 0.557822 0.655138 O\n0.858079 0.264570 0.707090 O\n0.577613 0.719683 0.732511 O\n0.422862 0.277567 0.767346 O\n0.142440 0.732262 0.792959 O\n0.791313 0.050969 0.834796 O\n0.825546 0.438123 0.844958 O\n0.527853 0.731466 0.913599 O\n0.338133 0.262399 0.953883 O\n0.944068 0.760620 0.947624 O\n",
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"elements": [
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],
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"density": 2.7151051909805717,
"density_atomic": 0.08293773717692626,
"volume": 530.5184527296344,
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"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -337.40988425,
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"updated_at": "2021-11-28T01:35:41.272000Z",
"spacegroup": 1
},
{
"id": "mp-770821",
"created_at": "2022-09-04T14:40:30.417171Z",
"structure_string": "Na2 Fe2 As2 C2 O14\n1.0\n9.352074 0.000000 0.016559\n0.000000 6.681705 0.000000\n0.240937 0.000000 5.392122\nNa Fe As C O\n2 2 2 2 14\ndirect\n0.230550 0.482563 0.232728 Na\n0.769450 0.982563 0.767272 Na\n0.352060 0.762840 0.792648 Fe\n0.647940 0.262840 0.207352 Fe\n0.428441 0.253567 0.722235 As\n0.571559 0.753567 0.277765 As\n0.082434 0.745756 0.724460 C\n0.917566 0.245756 0.275540 C\n0.049610 0.251528 0.307471 O\n0.134213 0.748665 0.942497 O\n0.177384 0.738610 0.541003 O\n0.322550 0.051173 0.787634 O\n0.325904 0.457816 0.801216 O\n0.411610 0.740291 0.133430 O\n0.470213 0.265039 0.405435 O\n0.529787 0.765039 0.594565 O\n0.588390 0.240291 0.866570 O\n0.674096 0.957816 0.198784 O\n0.677450 0.551173 0.212366 O\n0.822616 0.238610 0.458997 O\n0.865787 0.248665 0.057503 O\n0.950390 0.751528 0.692529 O\n",
"nsites": 22,
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],
"chemical_system": "As-C-Fe-Na-O",
"density": 2.737995326385085,
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"volume": 336.9151811513929,
"volume_molar": 9.222502932157212,
"formula_full": "Na2 Fe2 As2 C2 O14",
"formula_reduced": "NaFeAsCO7",
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{
"id": "mp-770237",
"created_at": "2022-09-04T14:40:25.452681Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.232254 0.000000 0.000000\n0.000000 8.373659 0.000000\n0.000000 0.748157 10.202424\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.530570 0.743300 0.876525 Li\n0.969430 0.743300 0.376525 Li\n0.030570 0.256700 0.623475 Li\n0.469430 0.256700 0.123475 Li\n0.252270 0.670044 0.602909 Mn\n0.247730 0.670044 0.102909 Mn\n0.752270 0.329956 0.897091 Mn\n0.747730 0.329956 0.397091 Mn\n0.753192 0.573799 0.637839 P\n0.746808 0.573799 0.137839 P\n0.253192 0.426201 0.862161 P\n0.246808 0.426201 0.362161 P\n0.250486 0.949378 0.644927 C\n0.249514 0.949378 0.144927 C\n0.750487 0.050622 0.855073 C\n0.749514 0.050622 0.355073 C\n0.243561 0.894796 0.527478 O\n0.735645 0.909458 0.830543 O\n0.256439 0.894796 0.027478 O\n0.272457 0.827792 0.735381 O\n0.764355 0.909458 0.330543 O\n0.227543 0.827792 0.235381 O\n0.942329 0.687988 0.597764 O\n0.556037 0.672329 0.590897 O\n0.943963 0.672329 0.090897 O\n0.557671 0.687988 0.097764 O\n0.277297 0.585356 0.928440 O\n0.740831 0.534471 0.789025 O\n0.222703 0.585356 0.428440 O\n0.759169 0.534471 0.289025 O\n0.240831 0.465529 0.710975 O\n0.777297 0.414644 0.571560 O\n0.259169 0.465529 0.210975 O\n0.722703 0.414644 0.071560 O\n0.056037 0.327671 0.909103 O\n0.442329 0.312012 0.902236 O\n0.443963 0.327671 0.409103 O\n0.057671 0.312012 0.402236 O\n0.772457 0.172208 0.764619 O\n0.235645 0.090542 0.669457 O\n0.727543 0.172208 0.264619 O\n0.743561 0.105204 0.972522 O\n0.264355 0.090542 0.169457 O\n0.756439 0.105204 0.472522 O\n",
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"volume": 532.4315526633261,
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"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -337.51032473000004,
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"updated_at": "2021-11-28T01:34:48.300000Z",
"spacegroup": 14
},
{
"id": "mp-768630",
"created_at": "2022-09-04T14:39:08.241789Z",
"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n8.263651 0.000000 0.000000\n-1.772176 8.093380 0.000000\n-0.475658 -0.631735 8.395708\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.237532 0.987607 0.107337 Li\n0.605481 0.155907 0.282567 Li\n0.261149 0.511738 0.892976 Li\n0.768779 0.010186 0.886965 Li\n0.474333 0.718953 0.334306 Fe\n0.979482 0.225507 0.337534 Fe\n0.024853 0.772276 0.660784 Fe\n0.523454 0.276583 0.667036 Fe\n0.754873 0.504313 0.423456 P\n0.263110 0.008435 0.421576 P\n0.737186 0.989018 0.576071 P\n0.238512 0.492285 0.579031 P\n0.528426 0.777089 0.046465 C\n0.019889 0.277844 0.047303 C\n0.977956 0.730664 0.954984 C\n0.480459 0.216997 0.953978 C\n0.408683 0.655103 0.074007 O\n0.902422 0.153621 0.076768 O\n0.948521 0.699132 0.096932 O\n0.607765 0.862358 0.174667 O\n0.456001 0.170486 0.092062 O\n0.101871 0.361924 0.174147 O\n0.625540 0.567238 0.319643 O\n0.798371 0.360057 0.319354 O\n0.321206 0.882908 0.304709 O\n0.135442 0.073682 0.313644 O\n0.908388 0.643993 0.474326 O\n0.801001 0.066021 0.421735 O\n0.308847 0.565294 0.427915 O\n0.419466 0.152086 0.468973 O\n0.587309 0.845387 0.522204 O\n0.682948 0.438042 0.579187 O\n0.190601 0.936419 0.570717 O\n0.090173 0.346365 0.524455 O\n0.869516 0.928224 0.679363 O\n0.180443 0.619162 0.692898 O\n0.680732 0.116369 0.690973 O\n0.365453 0.428725 0.687643 O\n0.889868 0.642313 0.836606 O\n0.570452 0.819492 0.911707 O\n0.387688 0.141845 0.828571 O\n0.061055 0.317335 0.911649 O\n0.594824 0.337922 0.915248 O\n0.096701 0.851849 0.921711 O\n",
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"formula_full": "Li4 Fe4 P4 C4 O28",
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{
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"created_at": "2022-09-04T14:45:33.636719Z",
"structure_string": "Na2 Pr2 P2 C2 O14\n1.0\n7.208512 0.000000 0.000000\n0.000000 5.363737 0.000000\n0.000000 0.130243 9.795476\nNa Pr P C O\n2 2 2 2 14\ndirect\n0.533291 0.769569 0.771464 Na\n0.033291 0.230431 0.228536 Na\n0.222226 0.219736 0.628246 Pr\n0.722226 0.780264 0.371754 Pr\n0.730071 0.283157 0.583818 P\n0.230071 0.716843 0.416182 P\n0.276448 0.276846 0.930542 C\n0.776448 0.723154 0.069458 C\n0.742521 0.691007 0.944136 O\n0.284760 0.054338 0.882123 O\n0.297146 0.461149 0.845678 O\n0.906887 0.212467 0.663254 O\n0.556327 0.156971 0.645880 O\n0.250826 0.794935 0.569920 O\n0.701647 0.571700 0.580040 O\n0.201647 0.428300 0.419960 O\n0.750826 0.205065 0.430080 O\n0.056327 0.843029 0.354120 O\n0.406887 0.787533 0.336746 O\n0.797146 0.538851 0.154322 O\n0.784760 0.945662 0.117877 O\n0.242521 0.308993 0.055864 O\n",
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