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{
"id": "mp-829947",
"created_at": "2022-09-04T14:44:04.895199Z",
"structure_string": "V5 Fe1 P6 O24\n1.0\n7.415208 -4.312928 0.000000\n7.415208 4.312928 0.000000\n4.906667 0.000000 7.036425\nV Fe P O\n5 1 6 24\ndirect\n0.000495 0.000495 0.000495 V\n0.644271 0.644271 0.644271 V\n0.500204 0.500204 0.500204 V\n0.856427 0.856427 0.856427 V\n0.356298 0.356298 0.356298 V\n0.145209 0.145209 0.145209 Fe\n0.956921 0.249679 0.543223 P\n0.543223 0.956921 0.249679 P\n0.249679 0.543223 0.956921 P\n0.749880 0.456317 0.042718 P\n0.456317 0.042718 0.749880 P\n0.042718 0.749880 0.456317 P\n0.504771 0.116377 0.311562 O\n0.311562 0.504771 0.116377 O\n0.116377 0.311562 0.504771 O\n0.940453 0.087734 0.740761 O\n0.991956 0.188738 0.387079 O\n0.760575 0.413727 0.562195 O\n0.740761 0.940453 0.087734 O\n0.562195 0.760575 0.413727 O\n0.810498 0.615546 0.005315 O\n0.413727 0.562195 0.760575 O\n0.910621 0.261360 0.056532 O\n0.615546 0.005315 0.810498 O\n0.387079 0.991956 0.188738 O\n0.087734 0.740761 0.940453 O\n0.586020 0.440095 0.239393 O\n0.188738 0.387079 0.991956 O\n0.440095 0.239393 0.586020 O\n0.261360 0.056532 0.910621 O\n0.239393 0.586020 0.440095 O\n0.005315 0.810498 0.615546 O\n0.056532 0.910621 0.261360 O\n0.885083 0.683016 0.498965 O\n0.683016 0.498965 0.885083 O\n0.498965 0.885083 0.683016 O\n",
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"P",
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"formula_full": "V5 Fe1 P6 O24",
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"updated_at": "2021-11-28T01:36:26.214000Z",
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},
{
"id": "mp-1174930",
"created_at": "2022-09-04T14:44:05.002311Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.883595 0.000000 0.000000\n-2.936186 5.103996 0.000000\n-1.372314 -2.446581 7.120655\nLi Mn Co O\n7 2 3 12\ndirect\n0.502853 0.835202 0.337784 Li\n0.495280 0.664102 0.665476 Li\n0.502870 0.333734 0.334372 Li\n0.485826 0.149960 0.657662 Li\n0.501808 0.002116 0.999773 Li\n0.504946 0.505893 0.003871 Li\n0.003760 0.833546 0.333354 Li\n0.003626 0.000625 0.004407 Mn\n0.001207 0.334122 0.334339 Mn\n0.992435 0.669295 0.656094 Co\n0.000680 0.512231 0.002305 Co\n0.000999 0.161249 0.663367 Co\n0.221186 0.249434 0.502562 O\n0.233187 0.076053 0.837245 O\n0.231045 0.717412 0.491615 O\n0.216840 0.572878 0.831934 O\n0.228339 0.393101 0.166975 O\n0.230519 0.918903 0.150971 O\n0.783996 0.415944 0.168344 O\n0.764550 0.253509 0.491099 O\n0.780601 0.948221 0.166708 O\n0.765164 0.747438 0.512986 O\n0.769049 0.614381 0.850647 O\n0.779234 0.090651 0.836108 O\n",
"nsites": 24,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
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"volume": 213.8321684095158,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.68385789,
"energy_per_atom": -6.5701607454166675,
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"updated_at": "2021-11-28T01:36:33.234000Z",
"spacegroup": 1
},
{
"id": "mp-27330",
"created_at": "2022-09-04T14:44:04.529543Z",
"structure_string": "La3 Os2 O10\n1.0\n4.004859 3.971982 0.000000\n-4.004859 3.971982 0.000000\n0.000000 3.027903 6.349050\nLa Os O\n3 2 10\ndirect\n0.500000 0.500000 0.000000 La\n0.756235 0.243765 0.500000 La\n0.243765 0.756235 0.500000 La\n0.130534 0.130534 0.824092 Os\n0.869466 0.869466 0.175908 Os\n0.829918 0.829918 0.472755 O\n0.170082 0.170082 0.527245 O\n0.596804 0.596804 0.283360 O\n0.403196 0.403196 0.716640 O\n0.376729 0.898773 0.789063 O\n0.855905 0.855905 0.898117 O\n0.144095 0.144095 0.101883 O\n0.898773 0.376729 0.789063 O\n0.623271 0.101227 0.210937 O\n0.101227 0.623271 0.210937 O\n",
"nsites": 15,
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"elements": [
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"Os",
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],
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"density": 7.868738573812493,
"density_atomic": 0.07426052479753782,
"volume": 201.99157009589757,
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"formula_full": "La3 Os2 O10",
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"energy": -128.45566114,
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"updated_at": "2021-11-28T01:36:31.119000Z",
"spacegroup": 12
},
{
"id": "mp-1194711",
"created_at": "2022-09-04T14:44:04.598839Z",
"structure_string": "Mn4 H32 C12 N8 O24\n1.0\n9.079272 0.000000 0.000000\n0.000000 7.948538 0.000000\n0.000000 0.000000 11.922847\nMn H C N O\n4 32 12 8 24\ndirect\n0.033688 0.000811 0.611411 Mn\n0.966312 0.999189 0.111411 Mn\n0.466312 0.500811 0.111411 Mn\n0.533688 0.499189 0.611411 Mn\n0.831183 0.313157 0.609529 H\n0.168817 0.686843 0.109529 H\n0.668817 0.813157 0.109529 H\n0.331183 0.186843 0.609529 H\n0.769413 0.764947 0.655591 H\n0.230587 0.235053 0.155591 H\n0.730587 0.264947 0.155591 H\n0.269413 0.735053 0.655591 H\n0.039713 0.068027 0.859045 H\n0.960287 0.931973 0.359045 H\n0.460287 0.568027 0.359045 H\n0.539713 0.431973 0.859045 H\n0.578133 0.874779 0.807997 H\n0.421867 0.125221 0.307997 H\n0.921867 0.374779 0.307997 H\n0.078133 0.625221 0.807997 H\n0.584563 0.086414 0.780451 H\n0.415437 0.913586 0.280451 H\n0.915437 0.586414 0.280451 H\n0.084563 0.413586 0.780451 H\n0.644915 0.014103 0.906947 H\n0.355085 0.985897 0.406947 H\n0.855085 0.514103 0.406947 H\n0.144915 0.485897 0.906947 H\n0.404580 0.901200 0.931773 H\n0.595420 0.098800 0.431773 H\n0.095420 0.401200 0.431773 H\n0.904580 0.598800 0.931773 H\n0.420285 0.108029 0.939027 H\n0.579715 0.891971 0.439027 H\n0.079715 0.608029 0.439027 H\n0.920285 0.391971 0.939027 H\n0.762731 0.220589 0.655238 C\n0.237269 0.779411 0.155238 C\n0.737269 0.720589 0.155238 C\n0.262731 0.279411 0.655238 C\n0.816729 0.707931 0.578978 C\n0.183271 0.292069 0.078978 C\n0.683271 0.207931 0.078978 C\n0.316729 0.792069 0.578978 C\n0.035595 0.929012 0.861701 C\n0.964405 0.070988 0.361701 C\n0.464405 0.429012 0.361701 C\n0.535595 0.570988 0.861701 C\n0.567322 0.995569 0.842711 N\n0.432678 0.004431 0.342711 N\n0.932678 0.495569 0.342711 N\n0.067322 0.504431 0.842711 N\n0.417474 0.008186 0.884272 N\n0.582526 0.991814 0.384272 N\n0.082526 0.508186 0.384272 N\n0.917474 0.491814 0.884272 N\n0.818825 0.079181 0.678960 O\n0.181175 0.920819 0.178960 O\n0.681175 0.579181 0.178960 O\n0.318825 0.420819 0.678960 O\n0.631123 0.262811 0.680721 O\n0.368877 0.737189 0.180721 O\n0.868877 0.762811 0.180721 O\n0.131123 0.237189 0.680721 O\n0.934134 0.770453 0.539071 O\n0.065866 0.229547 0.039071 O\n0.565866 0.270453 0.039071 O\n0.434134 0.729547 0.539071 O\n0.748789 0.582677 0.536401 O\n0.251211 0.417323 0.036401 O\n0.751211 0.082677 0.036401 O\n0.248789 0.917323 0.536401 O\n0.056491 0.849703 0.770023 O\n0.943509 0.150297 0.270023 O\n0.443509 0.349703 0.270023 O\n0.556491 0.650297 0.770023 O\n0.010859 0.858391 0.955283 O\n0.989141 0.141609 0.455283 O\n0.489141 0.358391 0.455283 O\n0.510859 0.641609 0.955283 O\n",
"nsites": 80,
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"elements": [
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"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O",
"density": 1.721790626986426,
"density_atomic": 0.09297618756545206,
"volume": 860.435366245607,
"volume_molar": 6.477078613016498,
"formula_full": "Mn4 H32 C12 N8 O24",
"formula_reduced": "MnH8C3(NO3)2",
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"energy": -523.46504891,
"energy_per_atom": -6.543313111374999,
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"updated_at": "2021-11-28T01:36:26.377000Z",
"spacegroup": 33
},
{
"id": "mp-766727",
"created_at": "2022-09-04T14:44:04.696414Z",
"structure_string": "Li10 Fe22 O32\n1.0\n12.099181 0.000000 0.000000\n0.000000 6.092754 0.000000\n0.000000 6.095583 8.534584\nLi Fe O\n10 22 32\ndirect\n0.126664 0.011525 0.741365 Li\n0.626664 0.988475 0.758635 Li\n0.746023 0.508529 0.999343 Li\n0.500000 0.500000 0.000000 Li\n0.253977 0.491471 0.000657 Li\n0.873336 0.988475 0.258635 Li\n0.373336 0.011525 0.241365 Li\n0.000000 0.500000 0.500000 Li\n0.246023 0.491471 0.500657 Li\n0.753977 0.508529 0.499343 Li\n0.127883 0.506921 0.740332 Fe\n0.373801 0.495254 0.754452 Fe\n0.873801 0.504746 0.745548 Fe\n0.627883 0.493079 0.759668 Fe\n0.371640 0.989946 0.758328 Fe\n0.871640 0.010054 0.741672 Fe\n0.749205 0.005305 0.000000 Fe\n0.250795 0.994695 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.626199 0.504746 0.245548 Fe\n0.126199 0.495254 0.254452 Fe\n0.628360 0.010054 0.241672 Fe\n0.872117 0.493079 0.259668 Fe\n0.372117 0.506921 0.240332 Fe\n0.128360 0.989946 0.258328 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.750795 0.005305 0.500000 Fe\n0.249205 0.994695 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.501862 0.269868 0.746498 O\n0.249856 0.270134 0.744915 O\n0.749286 0.275340 0.745567 O\n0.000798 0.257645 0.757909 O\n0.500798 0.742355 0.742091 O\n0.001862 0.730132 0.753502 O\n0.249286 0.724660 0.754433 O\n0.749856 0.729866 0.755085 O\n0.625292 0.755082 0.011007 O\n0.120927 0.754821 0.009857 O\n0.119733 0.238880 0.999506 O\n0.624170 0.264566 0.996325 O\n0.879073 0.245179 0.990143 O\n0.880267 0.761120 0.000494 O\n0.374708 0.244918 0.988993 O\n0.375830 0.735434 0.003675 O\n0.250144 0.270134 0.244915 O\n0.998138 0.269868 0.246498 O\n0.750714 0.275340 0.245567 O\n0.499202 0.257645 0.257909 O\n0.250714 0.724660 0.254433 O\n0.999202 0.742355 0.242091 O\n0.750144 0.729866 0.255085 O\n0.498138 0.730132 0.253502 O\n0.379073 0.754821 0.509857 O\n0.875830 0.264566 0.496325 O\n0.380267 0.238880 0.499506 O\n0.874708 0.755082 0.511007 O\n0.619733 0.761120 0.500494 O\n0.125292 0.244918 0.488993 O\n0.620927 0.245179 0.490143 O\n0.124170 0.735434 0.503675 O\n",
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"volume": 629.1467744525269,
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"formula_full": "Li10 Fe22 O32",
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"energy": -475.84223705,
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"updated_at": "2021-11-28T01:36:34.748000Z",
"spacegroup": 14
},
{
"id": "mp-1044491",
"created_at": "2022-09-04T14:44:04.827873Z",
"structure_string": "Ba1 Zn1 Mo4 O8\n1.0\n2.874375 -4.978563 0.000000\n2.874375 4.978563 0.000000\n0.000000 0.000000 7.304381\nBa Zn Mo O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Zn\n0.333333 0.666667 0.718272 Mo\n0.666667 0.333333 0.718272 Mo\n0.333333 0.666667 0.281728 Mo\n0.666667 0.333333 0.281728 Mo\n0.293399 0.293399 0.681855 O\n0.706601 0.000000 0.681855 O\n0.000000 0.706601 0.681855 O\n0.706601 0.706601 0.318145 O\n0.000000 0.293399 0.318145 O\n0.293399 0.000000 0.318145 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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"O"
],
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"volume": 209.05513900966164,
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"formula_full": "Ba1 Zn1 Mo4 O8",
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"formula_anonymous": "ABC4D8",
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{
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{
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{
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