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{
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"results": [
{
"id": "mp-775998",
"created_at": "2022-09-04T14:42:44.990195Z",
"structure_string": "Li4 Cr1 Bi1 Te2 O12\n1.0\n5.223178 0.000000 0.000000\n-0.012804 5.488177 0.000000\n-0.012939 -0.538311 7.570103\nLi Cr Bi Te O\n4 1 1 2 12\ndirect\n0.509065 0.043618 0.750344 Li\n0.497889 0.056716 0.192124 Li\n0.993601 0.594878 0.185944 Li\n0.000025 0.587228 0.735968 Li\n0.999103 0.009905 0.998822 Cr\n0.501552 0.503842 0.494278 Bi\n0.001068 0.004433 0.499687 Te\n0.499036 0.499507 0.998435 Te\n0.321267 0.189314 0.950067 O\n0.674923 0.149369 0.434999 O\n0.167567 0.309164 0.583043 O\n0.787924 0.306833 0.072044 O\n0.640465 0.466893 0.757347 O\n0.351926 0.485098 0.238072 O\n0.195859 0.681059 0.947417 O\n0.854757 0.676773 0.434877 O\n0.303817 0.827744 0.586100 O\n0.695187 0.789821 0.067150 O\n0.876305 0.969041 0.739773 O\n0.128664 0.991162 0.262309 O\n",
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"spacegroup": 1
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{
"id": "mp-774462",
"created_at": "2022-09-04T14:42:44.999016Z",
"structure_string": "Li4 Fe4 P4 O20\n1.0\n6.457699 0.000000 0.000000\n0.000000 7.148211 0.000000\n0.000000 0.000000 7.495046\nLi Fe P O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.250000 0.143276 0.728335 Fe\n0.750000 0.356724 0.228335 Fe\n0.250000 0.643276 0.771665 Fe\n0.750000 0.856724 0.271665 Fe\n0.750000 0.125059 0.626927 P\n0.250000 0.374941 0.126927 P\n0.750000 0.625059 0.873073 P\n0.250000 0.874941 0.373073 P\n0.250000 0.056184 0.482852 O\n0.750000 0.104657 0.166325 O\n0.560429 0.130077 0.753866 O\n0.939571 0.130077 0.753866 O\n0.250000 0.199352 0.003824 O\n0.750000 0.300648 0.503824 O\n0.060429 0.369923 0.253866 O\n0.439571 0.369923 0.253866 O\n0.250000 0.395343 0.666325 O\n0.750000 0.443816 0.982852 O\n0.250000 0.556184 0.017148 O\n0.750000 0.604657 0.333675 O\n0.560429 0.630077 0.746134 O\n0.939571 0.630077 0.746134 O\n0.250000 0.699352 0.496176 O\n0.750000 0.800648 0.996176 O\n0.060429 0.869923 0.246134 O\n0.439571 0.869923 0.246134 O\n0.250000 0.895343 0.833675 O\n0.750000 0.943816 0.517148 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Fe-Li-O-P",
"density": 3.335810253393349,
"density_atomic": 0.09249122126955037,
"volume": 345.97878112930624,
"volume_molar": 6.511040374793481,
"formula_full": "Li4 Fe4 P4 O20",
"formula_reduced": "LiFePO5",
"formula_anonymous": "ABCD5",
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"updated_at": "2021-11-28T01:35:54.055000Z",
"spacegroup": 62
},
{
"id": "mp-1641665",
"created_at": "2022-09-04T14:42:45.025441Z",
"structure_string": "Sr3 Ca1 Fe4 O12\n1.0\n5.523363 -0.003028 -0.006000\n-0.004469 7.875071 -0.029921\n-0.006062 -0.021112 5.527151\nSr Ca Fe O\n3 1 4 12\ndirect\n0.480857 0.750703 0.498398 Sr\n0.514535 0.249691 0.498738 Sr\n0.986821 0.750309 0.005542 Sr\n0.031278 0.250870 0.992023 Ca\n0.998451 0.497385 0.499745 Fe\n0.502635 0.001879 0.000527 Fe\n0.998693 0.003358 0.500959 Fe\n0.503335 0.498696 0.998618 Fe\n0.480822 0.246701 0.034043 O\n0.997234 0.737914 0.548304 O\n0.001383 0.260726 0.427437 O\n0.504727 0.753959 0.965498 O\n0.261790 0.022591 0.724856 O\n0.265775 0.475497 0.720092 O\n0.219952 0.980637 0.236540 O\n0.220133 0.522900 0.231523 O\n0.787849 0.461282 0.774144 O\n0.785438 0.033236 0.773636 O\n0.728053 0.521523 0.286023 O\n0.730238 0.980145 0.283354 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.08319123262849919,
"volume": 240.40994907855847,
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"formula_full": "Sr3 Ca1 Fe4 O12",
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"spacegroup": 1
},
{
"id": "mp-558040",
"created_at": "2022-09-04T14:42:45.061422Z",
"structure_string": "Cu8 Mo8 O32\n1.0\n8.348008 0.027129 0.000000\n-2.541138 8.474703 0.000000\n0.000000 0.000000 9.562295\nCu Mo O\n8 8 32\ndirect\n0.677617 0.263001 0.992607 Cu\n0.162069 0.178589 0.501724 Cu\n0.822383 0.236999 0.492607 Cu\n0.322383 0.736999 0.007393 Cu\n0.177617 0.763001 0.507393 Cu\n0.662069 0.678589 0.998276 Cu\n0.837931 0.821411 0.498276 Cu\n0.337931 0.321411 0.001724 Cu\n0.546279 0.907933 0.728525 Mo\n0.046279 0.407933 0.771475 Mo\n0.953721 0.592067 0.228525 Mo\n0.537479 0.380016 0.689460 Mo\n0.453721 0.092067 0.271475 Mo\n0.962521 0.119984 0.189460 Mo\n0.037479 0.880016 0.810540 Mo\n0.462521 0.619984 0.310540 Mo\n0.147323 0.257277 0.119849 O\n0.352677 0.242723 0.619849 O\n0.878528 0.351691 0.892984 O\n0.852677 0.742723 0.880151 O\n0.935365 0.398212 0.282770 O\n0.548435 0.383707 0.890182 O\n0.974777 0.715214 0.392481 O\n0.951565 0.116293 0.390182 O\n0.730244 0.367574 0.609063 O\n0.451565 0.616293 0.109818 O\n0.025223 0.284786 0.607519 O\n0.647323 0.757277 0.380151 O\n0.121472 0.648309 0.107016 O\n0.028380 0.068635 0.851225 O\n0.435365 0.898212 0.217230 O\n0.760508 0.579493 0.139438 O\n0.739492 0.920507 0.639438 O\n0.971620 0.931365 0.148775 O\n0.239492 0.420507 0.860562 O\n0.378528 0.851691 0.607016 O\n0.064635 0.601788 0.717230 O\n0.474777 0.215214 0.107519 O\n0.471620 0.431365 0.351225 O\n0.230244 0.867574 0.890937 O\n0.269756 0.632426 0.390937 O\n0.621472 0.148309 0.392984 O\n0.528380 0.568635 0.648775 O\n0.564635 0.101788 0.782770 O\n0.260508 0.079493 0.360562 O\n0.048435 0.883707 0.609818 O\n0.525223 0.784786 0.892481 O\n0.769756 0.132426 0.109063 O\n",
"nsites": 48,
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"elements": [
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"Mo",
"O"
],
"chemical_system": "Cu-Mo-O",
"density": 4.384219347174056,
"density_atomic": 0.07088409003753718,
"volume": 677.1618281984188,
"volume_molar": 8.495758013978781,
"formula_full": "Cu8 Mo8 O32",
"formula_reduced": "CuMoO4",
"formula_anonymous": "ABC4",
"energy": -353.37787810000003,
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"updated_at": "2021-11-28T01:35:54.315000Z",
"spacegroup": 14
},
{
"id": "mp-1175179",
"created_at": "2022-09-04T14:42:44.962116Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.931935 0.000000 0.000000\n0.000000 5.952833 0.000000\n0.000000 2.806378 12.601686\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.186946 0.649647 Li\n0.500000 0.004300 0.493184 Li\n0.000000 0.815539 0.346057 Li\n0.500000 0.658688 0.175563 Li\n0.000000 0.494803 0.008146 Li\n0.500000 0.340872 0.825639 Li\n0.500000 0.499791 0.496797 Li\n0.000000 0.002146 0.002417 Mn\n0.500000 0.831423 0.830931 Mn\n0.000000 0.661781 0.648386 Co\n0.000000 0.344866 0.346167 Co\n0.500000 0.167412 0.180990 Co\n0.000000 0.750994 0.508736 O\n0.500000 0.571329 0.330209 O\n0.000000 0.399427 0.166583 O\n0.500000 0.224666 0.998595 O\n0.000000 0.052117 0.842571 O\n0.500000 0.896966 0.683289 O\n0.000000 0.614272 0.837579 O\n0.500000 0.431486 0.671962 O\n0.000000 0.250333 0.488113 O\n0.500000 0.087010 0.324846 O\n0.000000 0.935600 0.151047 O\n0.500000 0.777235 0.992546 O\n",
"nsites": 24,
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"elements": [
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"O"
],
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"density": 3.9807371754414356,
"density_atomic": 0.10912004860197633,
"volume": 219.9412510119183,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -156.60380881,
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{
"id": "mp-1214815",
"created_at": "2022-09-04T14:42:44.969368Z",
"structure_string": "Co2 N8 F24\n1.0\n0.000000 11.875759 11.875759\n11.875759 0.000000 11.875759\n11.875759 11.875759 0.000000\nCo N F\n2 8 24\ndirect\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Co\n0.374194 0.374194 0.374194 N\n0.374194 0.374194 0.877418 N\n0.374194 0.877418 0.374194 N\n0.875806 0.875806 0.372582 N\n0.875806 0.875806 0.875806 N\n0.877418 0.374194 0.374194 N\n0.875806 0.372582 0.875806 N\n0.372582 0.875806 0.875806 N\n0.923446 0.315462 0.315462 F\n0.315462 0.923446 0.445629 F\n0.315462 0.445629 0.923446 F\n0.315462 0.923446 0.315462 F\n0.326554 0.934538 0.804371 F\n0.326554 0.934538 0.934538 F\n0.445629 0.315462 0.315462 F\n0.445629 0.315462 0.923446 F\n0.934538 0.326554 0.934538 F\n0.934538 0.326554 0.804371 F\n0.923446 0.315462 0.445629 F\n0.934538 0.804371 0.934538 F\n0.934538 0.804371 0.326554 F\n0.315462 0.445629 0.315462 F\n0.804371 0.934538 0.326554 F\n0.804371 0.934538 0.934538 F\n0.315462 0.315462 0.923446 F\n0.445629 0.923446 0.315462 F\n0.315462 0.315462 0.445629 F\n0.923446 0.445629 0.315462 F\n0.804371 0.326554 0.934538 F\n0.934538 0.934538 0.326554 F\n0.326554 0.804371 0.934538 F\n0.934538 0.934538 0.804371 F\n",
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"volume": 3349.763319952896,
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"formula_full": "Co2 N8 F24",
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"updated_at": "2021-11-28T01:35:51.214000Z",
"spacegroup": 227
},
{
"id": "mp-1184720",
"created_at": "2022-09-04T14:42:44.971234Z",
"structure_string": "Hg2 Br6\n1.0\n4.472590 -7.746753 0.000000\n4.472590 7.746753 0.000000\n0.000000 0.000000 3.843141\nHg Br\n2 6\ndirect\n0.333333 0.666667 0.750000 Hg\n0.666667 0.333333 0.250000 Hg\n0.196665 0.393329 0.250000 Br\n0.606671 0.803335 0.250000 Br\n0.196665 0.803335 0.250000 Br\n0.803335 0.606671 0.750000 Br\n0.393329 0.196665 0.750000 Br\n0.803335 0.196665 0.750000 Br\n",
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],
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"formula_full": "Hg2 Br6",
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},
{
"id": "mp-1208764",
"created_at": "2022-09-04T14:42:44.974351Z",
"structure_string": "U8 Si28 Ru48\n1.0\n4.013076 0.000000 0.000000\n0.000000 11.282645 0.000000\n0.000000 0.000000 26.433501\nU Si Ru\n8 28 48\ndirect\n0.250000 0.793593 0.212143 U\n0.750000 0.206407 0.787857 U\n0.750000 0.706407 0.712143 U\n0.250000 0.293592 0.287857 U\n0.250000 0.835838 0.435575 U\n0.750000 0.164162 0.564425 U\n0.750000 0.664162 0.935575 U\n0.250000 0.335838 0.064425 U\n0.250000 0.066288 0.132871 Si\n0.750000 0.933712 0.867129 Si\n0.750000 0.433712 0.632871 Si\n0.250000 0.566288 0.367129 Si\n0.250000 0.826484 0.790699 Si\n0.750000 0.173516 0.209301 Si\n0.750000 0.673516 0.290699 Si\n0.250000 0.326484 0.709301 Si\n0.250000 0.737956 0.631270 Si\n0.750000 0.262044 0.368730 Si\n0.750000 0.762044 0.131270 Si\n0.250000 0.237956 0.868730 Si\n0.250000 0.532605 0.565316 Si\n0.750000 0.467395 0.434684 Si\n0.750000 0.967395 0.065316 Si\n0.250000 0.032605 0.934684 Si\n0.250000 0.816389 0.998795 Si\n0.750000 0.183611 0.001205 Si\n0.750000 0.683611 0.498795 Si\n0.250000 0.316389 0.501205 Si\n0.250000 0.955178 0.560189 Si\n0.750000 0.044822 0.439811 Si\n0.750000 0.544822 0.060189 Si\n0.250000 0.455178 0.939811 Si\n0.250000 0.984811 0.316350 Si\n0.750000 0.015189 0.683650 Si\n0.750000 0.515189 0.816350 Si\n0.250000 0.484811 0.183650 Si\n0.250000 0.535632 0.665668 Ru\n0.750000 0.464368 0.334332 Ru\n0.750000 0.964368 0.165668 Ru\n0.250000 0.035632 0.834332 Ru\n0.250000 0.752461 0.541978 Ru\n0.750000 0.247539 0.458022 Ru\n0.750000 0.747539 0.041978 Ru\n0.250000 0.252461 0.958022 Ru\n0.250000 0.580139 0.868792 Ru\n0.750000 0.419861 0.131208 Ru\n0.750000 0.919861 0.368792 Ru\n0.250000 0.080139 0.631208 Ru\n0.250000 0.592478 0.007506 Ru\n0.750000 0.407522 0.992494 Ru\n0.750000 0.907522 0.507506 Ru\n0.250000 0.092478 0.492494 Ru\n0.250000 0.880989 0.696095 Ru\n0.750000 0.119011 0.303905 Ru\n0.750000 0.619011 0.196095 Ru\n0.250000 0.380989 0.803905 Ru\n0.250000 0.770055 0.328495 Ru\n0.750000 0.229945 0.671505 Ru\n0.750000 0.729945 0.828495 Ru\n0.250000 0.270055 0.171505 Ru\n0.250000 0.554774 0.270238 Ru\n0.750000 0.445226 0.729762 Ru\n0.750000 0.945226 0.770238 Ru\n0.250000 0.054774 0.229762 Ru\n0.250000 0.608579 0.764808 Ru\n0.750000 0.391421 0.235192 Ru\n0.750000 0.891421 0.264808 Ru\n0.250000 0.108579 0.735192 Ru\n0.250000 0.620065 0.112226 Ru\n0.750000 0.379935 0.887774 Ru\n0.750000 0.879935 0.612226 Ru\n0.250000 0.120065 0.387774 Ru\n0.250000 0.069671 0.032369 Ru\n0.750000 0.930329 0.967631 Ru\n0.750000 0.430329 0.532369 Ru\n0.250000 0.569671 0.467631 Ru\n0.250000 0.819448 0.897197 Ru\n0.750000 0.180552 0.102803 Ru\n0.750000 0.680552 0.397197 Ru\n0.250000 0.319448 0.602803 Ru\n0.250000 0.868144 0.096564 Ru\n0.750000 0.131856 0.903436 Ru\n0.750000 0.631856 0.596564 Ru\n0.250000 0.368144 0.403436 Ru\n",
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"density": 10.46385667583644,
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"volume": 1196.8590152885515,
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