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{
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"structure_string": "K2 Nd2 Ti3 O10\n1.0\n0.000000 2.770040 14.943637\n2.751505 0.000000 14.943637\n2.751505 2.770040 0.000000\nK Nd Ti O\n2 2 3 10\ndirect\n0.706784 0.708877 0.291123 K\n0.291123 0.293216 0.706784 K\n0.552319 0.591407 0.408593 Nd\n0.408593 0.447681 0.552319 Nd\n0.136655 0.141861 0.858139 Ti\n0.858139 0.863345 0.136655 Ti\n0.010721 0.989279 0.010721 Ti\n0.090578 0.037899 0.962101 O\n0.962101 0.909422 0.090578 O\n0.198425 0.198492 0.801508 O\n0.801508 0.801575 0.198425 O\n0.126093 0.125137 0.378451 O\n0.629681 0.621549 0.874863 O\n0.874863 0.873907 0.629681 O\n0.378451 0.370319 0.126093 O\n0.529648 0.470352 0.055317 O\n0.055317 0.944683 0.529648 O\n",
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{
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},
{
"id": "mp-943466",
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"structure_string": "Li8 Co4 P4 H4 O20\n1.0\n5.088608 -0.000517 -1.760261\n-2.025735 10.237147 -3.526056\n-0.096940 -0.081504 7.505953\nLi Co P H O\n8 4 4 4 20\ndirect\n0.482589 0.434201 0.158385 Li\n0.484945 0.933328 0.156794 Li\n0.515051 0.066669 0.843201 Li\n0.517405 0.565796 0.841612 Li\n0.222498 0.302073 0.293284 Li\n0.224336 0.801571 0.292626 Li\n0.775665 0.198430 0.707372 Li\n0.777505 0.697930 0.706724 Li\n0.999998 0.500001 0.499999 Co\n0.000000 0.000000 0.999999 Co\n0.000000 0.000001 0.499999 Co\n0.000000 0.500000 0.000000 Co\n0.327949 0.310846 0.756396 P\n0.331736 0.810892 0.755847 P\n0.668265 0.189107 0.244153 P\n0.672051 0.689155 0.243605 P\n0.697645 0.447909 0.631557 H\n0.692707 0.951284 0.632493 H\n0.307296 0.048716 0.367505 H\n0.302357 0.552091 0.368442 H\n0.164871 0.472883 0.274042 O\n0.164093 0.971726 0.272963 O\n0.835908 0.028274 0.727037 O\n0.835128 0.527118 0.725958 O\n0.260525 0.374165 0.591937 O\n0.265665 0.874287 0.591595 O\n0.734339 0.125715 0.408409 O\n0.739471 0.625836 0.408064 O\n0.649437 0.335796 0.336438 O\n0.654420 0.836047 0.335510 O\n0.345578 0.163953 0.664491 O\n0.350557 0.664202 0.663558 O\n0.611048 0.385633 0.922508 O\n0.614031 0.885841 0.923432 O\n0.385973 0.114153 0.076568 O\n0.388951 0.614368 0.077490 O\n0.121976 0.324620 0.860889 O\n0.124587 0.824125 0.859347 O\n0.875417 0.175875 0.140656 O\n0.878026 0.675381 0.139114 O\n",
"nsites": 40,
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"elements": [
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"P",
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],
"chemical_system": "Co-H-Li-O-P",
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"formula_full": "Li8 Co4 P4 H4 O20",
"formula_reduced": "Li2CoPHO5",
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"spacegroup": 2
},
{
"id": "mp-1234325",
"created_at": "2022-09-04T14:42:43.328604Z",
"structure_string": "Ca1 V4 Ni2 O12\n1.0\n7.253081 -0.240824 0.407323\n-0.983116 7.184234 -0.406910\n-1.251689 1.128594 5.322552\nCa V Ni O\n1 4 2 12\ndirect\n0.547913 0.548037 0.250905 Ca\n0.184350 0.649026 0.659132 V\n0.373316 0.885195 0.124330 V\n0.648974 0.183587 0.841198 V\n0.884895 0.373394 0.375407 V\n0.075295 0.075355 0.749892 Ni\n0.915288 0.915385 0.249956 Ni\n0.041858 0.823114 0.618614 O\n0.068039 0.415191 0.687195 O\n0.163507 0.984086 0.110688 O\n0.322222 0.679636 0.425424 O\n0.414955 0.068014 0.812503 O\n0.332278 0.669814 0.944752 O\n0.679717 0.322392 0.074018 O\n0.615576 0.886051 0.243843 O\n0.669840 0.330932 0.555097 O\n0.822951 0.040926 0.881465 O\n0.884542 0.615940 0.256764 O\n0.984485 0.163924 0.388820 O\n",
"nsites": 19,
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"elements": [
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"O"
],
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"density": 3.251791990698124,
"density_atomic": 0.0672553074096712,
"volume": 282.50558553343006,
"volume_molar": 8.95414948193966,
"formula_full": "Ca1 V4 Ni2 O12",
"formula_reduced": "CaV4(NiO6)2",
"formula_anonymous": "AB2C4D12",
"energy": -148.87245797,
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"updated_at": "2021-11-28T01:35:59.387000Z",
"spacegroup": 5
},
{
"id": "mp-1079939",
"created_at": "2022-09-04T14:42:43.342275Z",
"structure_string": "Fe2 H8\n1.0\n3.687712 0.000000 0.000000\n0.000000 2.896848 0.000000\n0.000000 0.889615 4.083115\nFe H\n2 8\ndirect\n0.250000 0.503083 0.764339 Fe\n0.750000 0.496917 0.235661 Fe\n0.501449 0.206371 0.568763 H\n0.001449 0.793629 0.431237 H\n0.498551 0.793629 0.431237 H\n0.998551 0.206371 0.568763 H\n0.750000 0.546852 0.849842 H\n0.250000 0.453148 0.150158 H\n0.500000 0.000000 0.000000 H\n0.000000 0.000000 0.000000 H\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.558931521522122,
"density_atomic": 0.22925862511010023,
"volume": 43.618860556271564,
"volume_molar": 2.6267891806067927,
"formula_full": "Fe2 H8",
"formula_reduced": "FeH4",
"formula_anonymous": "AB4",
"energy": -41.93624231,
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"spacegroup": 11
},
{
"id": "mp-1177231",
"created_at": "2022-09-04T14:42:43.358997Z",
"structure_string": "Li4 V1 Cr2 Ni3 P6 O24\n1.0\n8.393129 0.000000 0.000000\n3.872496 7.570713 0.000000\n3.989005 2.503213 7.225603\nLi V Cr Ni P O\n4 1 2 3 6 24\ndirect\n0.744420 0.149550 0.355917 Li\n0.284912 0.848579 0.647956 Li\n0.643261 0.287109 0.848592 Li\n0.856290 0.643212 0.301033 Li\n0.853101 0.849828 0.852796 V\n0.009836 0.996953 0.003174 Cr\n0.492578 0.501578 0.499163 Cr\n0.357404 0.355879 0.350274 Ni\n0.142738 0.147904 0.146357 Ni\n0.645001 0.648782 0.652487 Ni\n0.056770 0.743702 0.449184 P\n0.443156 0.047472 0.750777 P\n0.750373 0.441960 0.044034 P\n0.246959 0.549444 0.960299 P\n0.554245 0.959460 0.250291 P\n0.942148 0.245901 0.537842 P\n0.468993 0.897443 0.683297 O\n0.684380 0.467211 0.893988 O\n0.900920 0.672300 0.484901 O\n0.062102 0.906176 0.257904 O\n0.015459 0.811793 0.604684 O\n0.252402 0.590802 0.435118 O\n0.245450 0.074057 0.901140 O\n0.455693 0.236050 0.588620 O\n0.168517 0.401926 0.001337 O\n0.603499 0.427029 0.241442 O\n0.100099 0.760706 0.916583 O\n0.396946 0.019602 0.177990 O\n0.601295 0.991299 0.828083 O\n0.899861 0.240100 0.073446 O\n0.405671 0.563301 0.763987 O\n0.820228 0.602749 0.995081 O\n0.558851 0.761071 0.408189 O\n0.762197 0.916151 0.100530 O\n0.747365 0.411278 0.561350 O\n0.947909 0.181551 0.397716 O\n0.912892 0.099036 0.744977 O\n0.113958 0.295426 0.488581 O\n0.302983 0.529197 0.112598 O\n0.549138 0.103434 0.311284 O\n",
"nsites": 40,
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"elements": [
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"density": 3.3585037649795573,
"density_atomic": 0.08712147392758515,
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"formula_full": "Li4 V1 Cr2 Ni3 P6 O24",
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{
"id": "mp-759913",
"created_at": "2022-09-04T14:42:43.369365Z",
"structure_string": "Li20 Cr12 Fe4 O32\n1.0\n8.449628 0.000000 0.000000\n0.006918 8.600891 0.000000\n0.005801 0.052324 8.611965\nLi Cr Fe O\n20 12 4 32\ndirect\n0.100719 0.885706 0.123166 Li\n0.929557 0.456073 0.440966 Li\n0.883274 0.653246 0.633424 Li\n0.875006 0.866503 0.884266 Li\n0.869113 0.115587 0.096484 Li\n0.814255 0.303891 0.289482 Li\n0.652333 0.628554 0.859985 Li\n0.657960 0.838785 0.672483 Li\n0.616270 0.148868 0.353986 Li\n0.630873 0.353826 0.093164 Li\n0.522802 0.977075 0.507926 Li\n0.454461 0.556887 0.046760 Li\n0.405834 0.392563 0.863504 Li\n0.373964 0.147194 0.602317 Li\n0.342758 0.884955 0.354534 Li\n0.225988 0.242305 0.772764 Li\n0.305007 0.694708 0.188998 Li\n0.119104 0.656518 0.395646 Li\n0.129983 0.398576 0.601403 Li\n0.091602 0.078157 0.913032 Li\n0.876890 0.379425 0.867083 Cr\n0.873538 0.884018 0.371486 Cr\n0.875464 0.130522 0.620533 Cr\n0.625616 0.380460 0.620526 Cr\n0.374711 0.128146 0.120432 Cr\n0.375262 0.876640 0.874953 Cr\n0.375142 0.630757 0.622962 Cr\n0.125002 0.628407 0.870937 Cr\n0.124509 0.130568 0.370613 Cr\n0.625502 0.879964 0.122931 Cr\n0.625441 0.633119 0.374137 Cr\n0.125048 0.377584 0.118100 Cr\n0.875033 0.627637 0.123291 Fe\n0.623264 0.124776 0.864853 Fe\n0.374884 0.384620 0.366772 Fe\n0.127043 0.885832 0.625962 Fe\n0.882890 0.371259 0.100882 O\n0.875780 0.893523 0.611241 O\n0.883511 0.120745 0.382497 O\n0.886798 0.618405 0.866626 O\n0.866791 0.369163 0.630694 O\n0.863789 0.884212 0.132920 O\n0.867352 0.649885 0.379698 O\n0.875243 0.139519 0.857194 O\n0.633467 0.870059 0.359815 O\n0.636001 0.384946 0.859325 O\n0.629789 0.142327 0.613900 O\n0.629450 0.642114 0.138330 O\n0.616561 0.120581 0.120957 O\n0.617066 0.618689 0.612785 O\n0.617202 0.872065 0.888242 O\n0.626528 0.392398 0.381609 O\n0.369072 0.114543 0.882216 O\n0.381656 0.889428 0.114061 O\n0.380897 0.638406 0.387189 O\n0.380063 0.386501 0.629417 O\n0.370028 0.120800 0.364366 O\n0.368587 0.637050 0.861036 O\n0.370080 0.364680 0.113153 O\n0.380554 0.869799 0.637526 O\n0.124282 0.369970 0.358421 O\n0.133502 0.863138 0.878586 O\n0.133271 0.138446 0.132522 O\n0.134238 0.629926 0.631332 O\n0.120420 0.614102 0.108806 O\n0.113530 0.892251 0.367264 O\n0.120448 0.138278 0.607749 O\n0.116947 0.390944 0.881391 O\n",
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"density": 3.974810867913448,
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"volume": 625.8687813510059,
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"formula_full": "Li20 Cr12 Fe4 O32",
"formula_reduced": "Li5Cr3FeO8",
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"energy": -494.85343806,
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"spacegroup": 1
},
{
"id": "mp-777675",
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"structure_string": "Li3 V5 O12\n1.0\n4.534587 5.205120 0.000000\n-4.534587 5.205120 0.000000\n0.000000 2.091369 5.395320\nLi V O\n3 5 12\ndirect\n0.903966 0.096034 0.000000 Li\n0.746168 0.253832 0.500000 Li\n0.240826 0.759174 0.000000 Li\n0.798047 0.610825 0.013161 V\n0.608351 0.812586 0.513022 V\n0.389175 0.201953 0.986839 V\n0.187414 0.391649 0.486978 V\n0.084718 0.915282 0.500000 V\n0.983538 0.785553 0.887074 O\n0.907350 0.373296 0.054489 O\n0.807709 0.978071 0.419376 O\n0.631542 0.642648 0.818265 O\n0.626704 0.092650 0.945511 O\n0.663218 0.628503 0.315542 O\n0.357352 0.368458 0.181735 O\n0.351194 0.895143 0.574146 O\n0.371497 0.336782 0.684458 O\n0.214447 0.016462 0.112926 O\n0.104857 0.648806 0.425854 O\n0.021929 0.192291 0.580624 O\n",
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{
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"created_at": "2022-09-04T14:42:43.381097Z",
"structure_string": "Sb2 W2 N2 O12\n1.0\n-3.661176 3.710690 5.233055\n3.661176 -3.710690 5.233055\n3.661176 3.710690 -5.233055\nSb W N O\n2 2 2 12\ndirect\n0.000000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 W\n0.500000 0.000000 0.500000 W\n0.374957 0.624957 0.750000 N\n0.625043 0.375043 0.250000 N\n0.306146 0.056146 0.250000 O\n0.924823 0.674823 0.250000 O\n0.317662 0.689472 0.255033 O\n0.934439 0.062629 0.244967 O\n0.317662 0.062629 0.628190 O\n0.934439 0.689472 0.871810 O\n0.693854 0.943854 0.750000 O\n0.075177 0.325177 0.750000 O\n0.682338 0.310528 0.744967 O\n0.065561 0.937371 0.755033 O\n0.682338 0.937371 0.371810 O\n0.065561 0.310528 0.128190 O\n",
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{
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{
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}