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{
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{
"id": "mp-1178129",
"created_at": "2022-09-04T14:41:46.780365Z",
"structure_string": "Li12 Cr3 Co1 P4 C4 O28\n1.0\n6.465320 0.000000 0.000000\n0.000000 8.630287 0.000000\n0.000000 0.787256 9.971472\nLi Cr Co P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.902880 0.615092 Li\n0.000000 0.896273 0.117942 Li\n0.225834 0.726574 0.873059 Li\n0.774166 0.726574 0.873059 Li\n0.226449 0.725722 0.373210 Li\n0.773551 0.725722 0.373210 Li\n0.724865 0.273233 0.625327 Li\n0.275135 0.273233 0.625327 Li\n0.726035 0.273063 0.127678 Li\n0.273965 0.273063 0.127678 Li\n0.500000 0.101683 0.883358 Li\n0.500000 0.102322 0.382667 Li\n0.500000 0.665926 0.604720 Cr\n0.500000 0.664469 0.107341 Cr\n0.000000 0.333358 0.893660 Cr\n0.000000 0.331867 0.397087 Co\n0.000000 0.588990 0.638034 P\n0.000000 0.584516 0.141922 P\n0.500000 0.411090 0.859829 P\n0.500000 0.410263 0.360837 P\n0.500000 0.968236 0.647592 C\n0.500000 0.967878 0.147507 C\n0.000000 0.030527 0.852813 C\n0.000000 0.039547 0.350972 C\n0.500000 0.941231 0.522948 O\n0.000000 0.889383 0.814987 O\n0.500000 0.939402 0.023235 O\n0.500000 0.850442 0.738833 O\n0.000000 0.896400 0.318075 O\n0.500000 0.851071 0.239749 O\n0.186691 0.688913 0.582103 O\n0.813309 0.688913 0.582103 O\n0.186243 0.686793 0.088731 O\n0.813757 0.686793 0.088731 O\n0.500000 0.577908 0.906907 O\n0.000000 0.579660 0.793645 O\n0.500000 0.577763 0.406701 O\n0.000000 0.567745 0.298378 O\n0.500000 0.420131 0.704212 O\n0.000000 0.422149 0.590954 O\n0.500000 0.419405 0.205005 O\n0.000000 0.421192 0.089690 O\n0.313331 0.311588 0.915981 O\n0.686669 0.311588 0.915981 O\n0.687629 0.311012 0.416258 O\n0.312371 0.311012 0.416258 O\n0.000000 0.148168 0.761248 O\n0.500000 0.109445 0.684983 O\n0.000000 0.155234 0.258272 O\n0.000000 0.057288 0.977307 O\n0.500000 0.109500 0.183934 O\n0.000000 0.072857 0.474870 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"Cr",
"Co",
"P",
"C",
"O"
],
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"density": 2.740191324793885,
"density_atomic": 0.09346065192027103,
"volume": 556.3838784728349,
"volume_molar": 6.44350390915028,
"formula_full": "Li12 Cr3 Co1 P4 C4 O28",
"formula_reduced": "Li12Cr3CoP4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -379.07695002,
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"updated_at": "2021-11-28T01:35:26.337000Z",
"spacegroup": 6
},
{
"id": "mp-1205264",
"created_at": "2022-09-04T14:48:02.888481Z",
"structure_string": "Na28 Mn20 P12 H24 O60 F52\n1.0\n-5.417807 -9.337562 -0.113128\n-5.377662 9.314384 0.000000\n-0.253221 -0.146197 -23.232291\nNa Mn P H O F\n28 20 12 24 60 52\ndirect\n0.000000 0.000296 0.750000 Na\n1.000000 0.999704 0.250000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.379252 0.000112 0.750044 Na\n1.000000 0.375995 0.750000 Na\n0.620748 0.620860 0.749956 Na\n0.379252 0.379140 0.250044 Na\n0.620748 0.999888 0.249956 Na\n0.000000 0.624005 0.250000 Na\n0.670220 0.635713 0.507586 Na\n0.362441 0.036269 0.506278 Na\n0.964517 0.330773 0.506172 Na\n0.670220 0.034507 0.007586 Na\n0.964517 0.633745 0.006172 Na\n0.362441 0.326172 0.006279 Na\n0.329780 0.364287 0.492414 Na\n0.637559 0.963731 0.493721 Na\n0.035483 0.669227 0.493828 Na\n0.329780 0.965493 0.992414 Na\n0.035483 0.366255 0.993828 Na\n0.637559 0.673828 0.993722 Na\n0.000000 0.687882 0.750000 Na\n0.312088 0.313463 0.748837 Na\n0.687912 0.001375 0.751163 Na\n1.000000 0.312118 0.250000 Na\n0.687912 0.686537 0.251163 Na\n0.312088 0.998625 0.248837 Na\n0.883339 0.757822 0.625721 Mn\n0.242838 0.126282 0.624752 Mn\n0.874855 0.115571 0.624969 Mn\n0.883339 0.125517 0.125721 Mn\n0.874855 0.759284 0.124969 Mn\n0.242838 0.116556 0.124752 Mn\n0.116661 0.242178 0.374279 Mn\n0.757162 0.873718 0.375248 Mn\n0.125145 0.884429 0.375031 Mn\n0.116661 0.874483 0.874279 Mn\n0.125145 0.240716 0.875031 Mn\n0.757162 0.883444 0.875248 Mn\n0.336668 0.670749 0.719251 Mn\n0.336668 0.665919 0.219251 Mn\n0.663332 0.329251 0.280749 Mn\n0.663332 0.334081 0.780749 Mn\n0.330639 0.662943 0.532787 Mn\n0.330639 0.667696 0.032787 Mn\n0.669361 0.337057 0.467213 Mn\n0.669361 0.332304 0.967213 Mn\n0.207330 0.809604 0.626101 P\n0.185428 0.395938 0.625013 P\n0.603971 0.795915 0.625865 P\n0.207330 0.397726 0.126101 P\n0.603971 0.808057 0.125865 P\n0.185428 0.789490 0.125013 P\n0.792670 0.190396 0.373899 P\n0.814572 0.604062 0.374987 P\n0.396029 0.204085 0.374135 P\n0.792670 0.602274 0.873899 P\n0.396029 0.191943 0.874135 P\n0.814572 0.210510 0.874987 P\n0.804130 0.484964 0.587052 H\n0.516507 0.319873 0.587997 H\n0.682291 0.200541 0.588667 H\n0.804130 0.319166 0.087052 H\n0.682291 0.481750 0.088667 H\n0.516507 0.196635 0.087997 H\n0.195870 0.515036 0.412948 H\n0.483493 0.680127 0.412003 H\n0.317709 0.799459 0.411333 H\n0.195870 0.680834 0.912948 H\n0.317709 0.518250 0.911333 H\n0.483493 0.803365 0.912003 H\n0.802155 0.481796 0.655956 H\n0.514297 0.320027 0.656999 H\n0.679071 0.196674 0.657038 H\n0.802155 0.320359 0.155956 H\n0.679071 0.482398 0.157038 H\n0.514297 0.194269 0.156999 H\n0.197845 0.518204 0.344044 H\n0.485703 0.679973 0.343001 H\n0.320929 0.803326 0.342962 H\n0.197845 0.679641 0.844044 H\n0.320929 0.517602 0.842962 H\n0.485703 0.805731 0.843001 H\n0.267358 0.964754 0.601533 O\n0.035627 0.298104 0.598912 O\n0.698651 0.733006 0.603451 O\n0.267358 0.302604 0.101533 O\n0.698651 0.965646 0.103451 O\n0.035627 0.737523 0.098912 O\n0.732642 0.035246 0.398467 O\n0.964373 0.701896 0.401088 O\n0.301349 0.266994 0.396549 O\n0.732642 0.697396 0.898467 O\n0.301349 0.034354 0.896549 O\n0.964373 0.262477 0.901088 O\n0.055282 0.758341 0.652295 O\n0.243150 0.299268 0.648601 O\n0.703048 0.945135 0.652789 O\n0.055282 0.296941 0.152295 O\n0.703048 0.757912 0.152789 O\n0.243150 0.943882 0.148601 O\n0.944718 0.241659 0.347705 O\n0.756850 0.700732 0.351399 O\n0.296952 0.054865 0.347211 O\n0.944718 0.703059 0.847705 O\n0.296952 0.242088 0.847211 O\n0.756850 0.056118 0.851399 O\n0.303821 0.812212 0.674962 O\n0.179091 0.485589 0.674349 O\n0.505242 0.697601 0.676027 O\n0.303821 0.491609 0.174962 O\n0.505242 0.807642 0.176027 O\n0.179091 0.693502 0.174349 O\n0.696179 0.187788 0.325038 O\n0.820909 0.514411 0.325651 O\n0.494758 0.302399 0.323973 O\n0.696179 0.508391 0.825038 O\n0.494758 0.192358 0.823973 O\n0.820909 0.306498 0.825651 O\n0.197341 0.711136 0.575947 O\n0.286606 0.488993 0.574184 O\n0.520517 0.805861 0.575812 O\n0.197341 0.486206 0.075947 O\n0.520517 0.714656 0.075812 O\n0.286606 0.797613 0.074184 O\n0.802659 0.288864 0.424053 O\n0.713394 0.511007 0.425816 O\n0.479483 0.194139 0.424188 O\n0.802659 0.513794 0.924053 O\n0.479483 0.285344 0.924188 O\n0.713394 0.202387 0.925816 O\n0.780826 0.522922 0.622422 O\n0.478614 0.257415 0.622676 O\n0.742268 0.219873 0.622604 O\n0.780826 0.257904 0.122422 O\n0.742268 0.522394 0.122604 O\n0.478614 0.221199 0.122676 O\n0.219174 0.477078 0.377578 O\n0.521386 0.742585 0.377324 O\n0.257732 0.780127 0.377396 O\n0.219174 0.742096 0.877578 O\n0.257732 0.477606 0.877396 O\n0.521386 0.778801 0.877324 O\n0.999851 0.000004 0.627582 F\n0.999851 0.999847 0.127582 F\n0.000149 -0.000004 0.372418 F\n0.000149 0.000153 0.872418 F\n0.844435 0.759258 0.705424 F\n0.237990 0.086523 0.704706 F\n0.914025 0.154011 0.704472 F\n0.844435 0.085176 0.205424 F\n0.914025 0.760013 0.204472 F\n0.237990 0.151467 0.204706 F\n0.155565 0.240742 0.294576 F\n0.762010 0.913477 0.295294 F\n0.085975 0.845989 0.295528 F\n0.155565 0.914824 0.794576 F\n0.085975 0.239987 0.795528 F\n0.762010 0.848533 0.795294 F\n0.929723 0.773735 0.545734 F\n0.228799 0.155947 0.544909 F\n0.842110 0.070567 0.545468 F\n0.929723 0.155989 0.045734 F\n0.842110 0.771543 0.045468 F\n0.228799 0.072852 0.044909 F\n0.070277 0.226265 0.454266 F\n0.771201 0.844053 0.455091 F\n0.157890 0.929433 0.454532 F\n0.070277 0.844011 0.954266 F\n0.157890 0.228457 0.954532 F\n0.771201 0.927148 0.955091 F\n0.459393 0.843920 0.773341 F\n0.171880 0.623810 0.767359 F\n0.377667 0.547939 0.769287 F\n0.459393 0.615472 0.273341 F\n0.377667 0.829727 0.269287 F\n0.171880 0.548070 0.267359 F\n0.540607 0.156080 0.226659 F\n0.828120 0.376190 0.232641 F\n0.622333 0.452061 0.230713 F\n0.540607 0.384528 0.726659 F\n0.622333 0.170273 0.730713 F\n0.828120 0.451930 0.732641 F\n0.386008 0.828965 0.485004 F\n0.158122 0.546308 0.478930 F\n0.449652 0.611950 0.481326 F\n0.386008 0.557043 0.985004 F\n0.449652 0.837703 0.981326 F\n0.158122 0.611814 0.978930 F\n0.613992 0.171035 0.514996 F\n0.841878 0.453692 0.521070 F\n0.550348 0.388050 0.518674 F\n0.613992 0.442957 0.014996 F\n0.550348 0.162297 0.018674 F\n0.841878 0.388186 0.021070 F\n",
"nsites": 196,
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"elements": [
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"F"
],
"chemical_system": "F-H-Mn-Na-O-P",
"density": 2.9014319252111354,
"density_atomic": 0.08381011437655769,
"volume": 2338.6198844613755,
"volume_molar": 7.1854582287557855,
"formula_full": "Na28 Mn20 P12 H24 O60 F52",
"formula_reduced": "Na7Mn5P3H6O15F13",
"formula_anonymous": "A3B5C6D7E13F15",
"energy": -1247.02097007,
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"updated_at": "2021-11-28T01:38:21.279000Z",
"spacegroup": 15
},
{
"id": "mp-1177877",
"created_at": "2022-09-04T14:46:53.075929Z",
"structure_string": "Li4 Mn2 V2 P4 O16 F4\n1.0\n5.254595 0.001438 0.063233\n2.506490 2.439559 6.680847\n-1.300205 -8.091812 6.568456\nLi Mn V P O F\n4 2 2 4 16 4\ndirect\n0.463446 0.619989 0.192328 Li\n0.963284 0.119968 0.692227 Li\n0.536650 0.379984 0.807697 Li\n0.036704 0.880041 0.307767 Li\n0.499838 0.999801 0.500022 Mn\n0.999861 0.500120 0.999894 Mn\n0.500087 0.499892 0.500007 V\n0.000046 0.000010 0.000023 V\n0.005191 0.442060 0.319157 P\n0.505098 0.942109 0.819062 P\n0.994902 0.557923 0.680821 P\n0.494862 0.057989 0.180950 P\n0.747391 0.537219 0.373762 O\n0.247217 0.037234 0.873758 O\n0.252781 0.462767 0.626234 O\n0.752776 0.962869 0.126292 O\n0.648247 0.716072 0.893392 O\n0.148245 0.215930 0.393506 O\n0.351635 0.283959 0.106552 O\n0.851702 0.784072 0.606493 O\n0.866117 0.489948 0.167434 O\n0.365824 0.989856 0.667401 O\n0.133976 0.510125 0.832535 O\n0.634013 0.010154 0.332620 O\n0.791486 0.449822 0.669942 O\n0.291601 0.949708 0.170093 O\n0.208562 0.550159 0.330080 O\n0.708506 0.050316 0.829933 O\n0.827034 0.292069 0.962588 F\n0.326948 0.792058 0.462675 F\n0.172997 0.707961 0.037395 F\n0.672975 0.207817 0.537360 F\n",
"nsites": 32,
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"elements": [
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"volume": 367.14648997465645,
"volume_molar": 6.909399506772844,
"formula_full": "Li4 Mn2 V2 P4 O16 F4",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -240.96666529,
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"updated_at": "2021-11-28T01:37:38.579000Z",
"spacegroup": 2
},
{
"id": "mp-766539",
"created_at": "2022-09-04T14:45:58.550617Z",
"structure_string": "Li12 Fe1 Ni3 P4 C4 O28\n1.0\n6.446846 0.000000 0.000000\n0.000000 8.377666 0.000000\n0.000000 0.794319 9.909994\nLi Fe Ni P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.901653 0.618550 Li\n0.000000 0.904889 0.117795 Li\n0.229443 0.723573 0.876464 Li\n0.770557 0.723573 0.876464 Li\n0.230020 0.724679 0.377067 Li\n0.769980 0.724679 0.377067 Li\n0.728724 0.276595 0.623353 Li\n0.271276 0.276595 0.623353 Li\n0.727567 0.276458 0.122166 Li\n0.272433 0.276458 0.122166 Li\n0.500000 0.096871 0.882222 Li\n0.500000 0.097149 0.382832 Li\n0.000000 0.337277 0.390424 Fe\n0.500000 0.667272 0.604402 Ni\n0.500000 0.667784 0.103316 Ni\n0.000000 0.332676 0.896895 Ni\n0.000000 0.585759 0.641337 P\n0.000000 0.588379 0.138330 P\n0.500000 0.415005 0.860585 P\n0.500000 0.414214 0.360489 P\n0.500000 0.960757 0.648431 C\n0.500000 0.961032 0.148452 C\n0.000000 0.039361 0.851488 C\n0.000000 0.033468 0.352253 C\n0.500000 0.923428 0.524392 O\n0.000000 0.891942 0.821047 O\n0.500000 0.924164 0.024445 O\n0.500000 0.844287 0.743505 O\n0.000000 0.886573 0.320897 O\n0.500000 0.844388 0.243555 O\n0.187108 0.690531 0.589297 O\n0.812892 0.690531 0.589297 O\n0.187372 0.691973 0.085754 O\n0.812628 0.691973 0.085754 O\n0.500000 0.582336 0.914793 O\n0.000000 0.563095 0.798864 O\n0.500000 0.581591 0.415484 O\n0.000000 0.569880 0.295770 O\n0.500000 0.437572 0.702915 O\n0.000000 0.418176 0.586458 O\n0.500000 0.437399 0.202920 O\n0.000000 0.417761 0.088243 O\n0.312854 0.309345 0.912104 O\n0.687146 0.309345 0.912104 O\n0.685721 0.308689 0.412155 O\n0.314279 0.308689 0.412155 O\n0.000000 0.156074 0.756289 O\n0.500000 0.108419 0.679094 O\n0.000000 0.149458 0.255993 O\n0.000000 0.077251 0.975419 O\n0.500000 0.108694 0.179481 O\n0.000000 0.070282 0.475911 O\n",
"nsites": 52,
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"elements": [
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],
"chemical_system": "C-Fe-Li-Ni-O-P",
"density": 2.901223511340845,
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"volume": 535.2340443284954,
"volume_molar": 6.198566835558229,
"formula_full": "Li12 Fe1 Ni3 P4 C4 O28",
"formula_reduced": "Li12FeNi3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -365.81394999,
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"updated_at": "2021-11-28T01:37:13.789000Z",
"spacegroup": 6
},
{
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