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{
"id": "mp-765095",
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"structure_string": "Li4 Nb2 Cr3 Co3 O16\n1.0\n5.936496 -0.002811 0.000655\n2.965823 5.142586 0.000649\n0.000112 0.000076 9.660646\nLi Nb Cr Co O\n4 2 3 3 16\ndirect\n0.668978 0.669010 0.903264 Li\n0.994440 0.994460 0.992522 Li\n0.994645 0.994674 0.492098 Li\n0.335954 0.335971 0.396324 Li\n0.667807 0.667829 0.492434 Nb\n0.332770 0.332798 0.997541 Nb\n0.171192 0.171217 0.713225 Cr\n0.340109 0.830348 0.216064 Cr\n0.830334 0.340102 0.216080 Cr\n0.171045 0.657826 0.719282 Co\n0.657802 0.171066 0.719281 Co\n0.828791 0.828814 0.215122 Co\n0.519526 0.519541 0.340421 O\n0.670480 0.670505 0.110505 O\n0.994930 0.994957 0.306625 O\n0.995673 0.995703 0.802821 O\n0.163305 0.163318 0.092971 O\n0.831626 0.831636 0.591634 O\n0.342057 0.342072 0.610640 O\n0.481361 0.481386 0.848888 O\n0.333405 0.843847 0.589956 O\n0.843825 0.333426 0.589953 O\n0.526736 0.961930 0.336036 O\n0.961908 0.526759 0.336035 O\n0.038259 0.475938 0.842657 O\n0.475908 0.038289 0.842655 O\n0.160104 0.666751 0.096404 O\n0.666728 0.160126 0.096402 O\n",
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},
{
"id": "mp-1354190",
"created_at": "2022-09-04T14:40:43.756742Z",
"structure_string": "Mn8 O16\n1.0\n2.917007 0.000000 0.000000\n0.000000 8.627496 0.000000\n0.000000 0.000000 10.388834\nMn O\n8 16\ndirect\n0.750000 0.944523 0.885294 Mn\n0.750000 0.444523 0.614706 Mn\n0.250000 0.055477 0.114706 Mn\n0.250000 0.555477 0.385294 Mn\n0.750000 0.916214 0.398612 Mn\n0.250000 0.583786 0.898612 Mn\n0.750000 0.416214 0.101388 Mn\n0.250000 0.083786 0.601388 Mn\n0.750000 0.117249 0.480917 O\n0.250000 0.583569 0.570383 O\n0.750000 0.195986 0.148886 O\n0.250000 0.304014 0.648886 O\n0.250000 0.882751 0.519083 O\n0.250000 0.468065 0.212671 O\n0.250000 0.804014 0.851114 O\n0.750000 0.916431 0.070383 O\n0.750000 0.617249 0.019083 O\n0.750000 0.531935 0.787329 O\n0.250000 0.968065 0.287329 O\n0.250000 0.382751 0.980917 O\n0.750000 0.031935 0.712671 O\n0.750000 0.416431 0.429617 O\n0.250000 0.083569 0.929617 O\n0.750000 0.695986 0.351114 O\n",
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"elements": [
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],
"chemical_system": "Mn-O",
"density": 4.4172696866387255,
"density_atomic": 0.09179567019143278,
"volume": 261.45023997264633,
"volume_molar": 6.560375611879395,
"formula_full": "Mn8 O16",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:35:08.683000Z",
"spacegroup": 62
},
{
"id": "mp-1518354",
"created_at": "2022-09-04T14:40:43.106658Z",
"structure_string": "Ba1 Eu1 Y1 Sb1 O6\n1.0\n-0.000000 -4.231619 -4.231619\n4.231619 -0.000000 -4.231619\n4.231619 -4.231619 -0.000000\nBa Eu Y Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Y\n-0.000000 0.000000 -0.000000 Sb\n0.762861 0.237139 0.237139 O\n0.237139 0.762861 0.762861 O\n0.762861 0.237139 0.762861 O\n0.237139 0.762861 0.237139 O\n0.762861 0.762861 0.237139 O\n0.237139 0.237139 0.762861 O\n",
"nsites": 10,
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"elements": [
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"Y",
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],
"chemical_system": "Ba-Eu-O-Sb-Y",
"density": 6.529976509461699,
"density_atomic": 0.06598577608740536,
"volume": 151.54781216415353,
"volume_molar": 9.12642256722573,
"formula_full": "Ba1 Eu1 Y1 Sb1 O6",
"formula_reduced": "BaEuYSbO6",
"formula_anonymous": "ABCDE6",
"energy": -82.74458459,
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"updated_at": "2021-11-28T01:35:10.070000Z",
"spacegroup": 216
},
{
"id": "mp-1228627",
"created_at": "2022-09-04T14:40:42.771759Z",
"structure_string": "Ba10 Co10 O26 F2\n1.0\n2.949164 -5.008109 0.000000\n2.949164 5.008109 0.000000\n0.000000 0.000000 24.185732\nBa Co O F\n10 10 26 2\ndirect\n0.029099 0.035918 0.750000 Ba\n0.035918 0.029099 0.250000 Ba\n0.666635 0.335303 0.540414 Ba\n0.335303 0.666635 0.459586 Ba\n0.335303 0.666635 0.040414 Ba\n0.666635 0.335303 0.959586 Ba\n0.336657 0.668570 0.638744 Ba\n0.668570 0.336657 0.361256 Ba\n0.668570 0.336657 0.138744 Ba\n0.336657 0.668570 0.861256 Ba\n0.000519 0.000519 0.500000 Co\n0.000519 0.000519 0.000000 Co\n0.665330 0.327723 0.681034 Co\n0.327723 0.665330 0.318966 Co\n0.327723 0.665330 0.181034 Co\n0.665330 0.327723 0.818966 Co\n0.002606 0.012872 0.604510 Co\n0.012872 0.002606 0.395490 Co\n0.012872 0.002606 0.104510 Co\n0.002606 0.012872 0.895490 Co\n0.330396 0.171995 0.652028 O\n0.847294 0.161465 0.648571 O\n0.837629 0.660075 0.659062 O\n0.660075 0.837629 0.340938 O\n0.161465 0.847294 0.351429 O\n0.171995 0.330396 0.347972 O\n0.660075 0.837629 0.159062 O\n0.161465 0.847294 0.148571 O\n0.171995 0.330396 0.152028 O\n0.330396 0.171995 0.847972 O\n0.847294 0.161465 0.851429 O\n0.837629 0.660075 0.840938 O\n0.145133 0.852751 0.556697 O\n0.148327 0.315602 0.547317 O\n0.694711 0.853879 0.549406 O\n0.852751 0.145133 0.443303 O\n0.853879 0.694711 0.450594 O\n0.315602 0.148327 0.452683 O\n0.852751 0.145133 0.056697 O\n0.853879 0.694711 0.049406 O\n0.315602 0.148327 0.047317 O\n0.145133 0.852751 0.943303 O\n0.148327 0.315602 0.952683 O\n0.694711 0.853879 0.950594 O\n0.602194 0.172485 0.750000 O\n0.172485 0.602194 0.250000 O\n0.272227 0.554132 0.750000 F\n0.554132 0.272227 0.250000 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"Co",
"O",
"F"
],
"chemical_system": "Ba-Co-F-O",
"density": 5.616799395023376,
"density_atomic": 0.06718608097477749,
"volume": 714.4336937589768,
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"formula_full": "Ba10 Co10 O26 F2",
"formula_reduced": "Ba5Co5O13F",
"formula_anonymous": "AB5C5D13",
"energy": -324.65799025,
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"updated_at": "2021-11-28T01:35:05.200000Z",
"spacegroup": 40
},
{
"id": "mp-1227759",
"created_at": "2022-09-04T14:40:43.110434Z",
"structure_string": "Ca3 Nd1 Mn4 O12\n1.0\n7.689834 0.000000 0.000000\n0.000000 5.387446 0.000000\n0.000000 0.025153 5.442012\nCa Nd Mn O\n3 1 4 12\ndirect\n0.500000 0.006692 0.042825 Ca\n0.000000 0.506470 0.458641 Ca\n0.000000 0.993289 0.962092 Ca\n0.500000 0.490391 0.542462 Nd\n0.246467 0.998582 0.499888 Mn\n0.753355 0.500805 0.001445 Mn\n0.753533 0.998582 0.499888 Mn\n0.246645 0.500805 0.001445 Mn\n0.294973 0.212843 0.786701 O\n0.712866 0.291633 0.290363 O\n0.788720 0.794532 0.206630 O\n0.214353 0.701638 0.703254 O\n0.211280 0.794532 0.206630 O\n0.785647 0.701638 0.703254 O\n0.705027 0.212843 0.786701 O\n0.287134 0.291633 0.290363 O\n0.500000 0.574225 0.988802 O\n0.500000 0.930996 0.484099 O\n0.000000 0.423545 0.019328 O\n0.000000 0.074330 0.525190 O\n",
"nsites": 20,
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"elements": [
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"Nd",
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],
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"density": 4.98056197107424,
"density_atomic": 0.08870959686603419,
"volume": 225.4547501799972,
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"formula_full": "Ca3 Nd1 Mn4 O12",
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"energy": -159.46379172,
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"spacegroup": 6
},
{
"id": "mp-1340585",
"created_at": "2022-09-04T14:40:43.157034Z",
"structure_string": "Ta2 Zn4 Fe2 O12\n1.0\n7.716509 0.000000 0.000000\n0.000000 5.262189 0.000000\n0.000000 0.076526 5.340241\nTa Zn Fe O\n2 4 2 12\ndirect\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.750000 0.015894 0.017474 Zn\n0.750000 0.503376 0.546301 Zn\n0.250000 0.496624 0.453699 Zn\n0.250000 0.984106 0.982526 Zn\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.436312 0.167092 0.179484 O\n0.564825 0.680154 0.327454 O\n0.563688 0.832908 0.820516 O\n0.064825 0.319846 0.672546 O\n0.250000 0.879248 0.565190 O\n0.435175 0.319846 0.672546 O\n0.935175 0.680154 0.327454 O\n0.063688 0.167092 0.179484 O\n0.750000 0.385199 0.920225 O\n0.936312 0.832908 0.820516 O\n0.250000 0.614801 0.079775 O\n0.750000 0.120752 0.434810 O\n",
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{
"id": "mp-27081",
"created_at": "2022-09-04T14:40:42.879808Z",
"structure_string": "Li14 Fe8 P18 O64\n1.0\n13.857177 0.000000 0.000000\n0.000000 13.857177 0.000000\n0.000000 0.000000 6.387948\nLi Fe P O\n14 8 18 64\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.133868 Li\n0.500000 0.000000 0.633868 Li\n0.744642 0.106481 0.812021 Li\n0.606481 0.244642 0.312021 Li\n0.106481 0.255358 0.187979 Li\n0.244642 0.393519 0.687979 Li\n0.000000 0.500000 0.366132 Li\n0.000000 0.500000 0.866132 Li\n0.500000 0.500000 0.500000 Li\n0.755358 0.606481 0.687979 Li\n0.893519 0.744642 0.187979 Li\n0.393519 0.755358 0.312021 Li\n0.255358 0.893519 0.812021 Li\n0.196768 0.121095 0.623581 Fe\n0.878905 0.196768 0.376419 Fe\n0.378905 0.303232 0.123581 Fe\n0.696768 0.378905 0.876419 Fe\n0.303232 0.621095 0.876419 Fe\n0.621095 0.696768 0.123581 Fe\n0.121095 0.803232 0.376419 Fe\n0.803232 0.878905 0.623581 Fe\n0.000000 0.000000 0.500000 P\n0.692060 0.059995 0.383359 P\n0.246901 0.107336 0.133540 P\n0.559995 0.192060 0.883359 P\n0.892664 0.246901 0.866460 P\n0.392664 0.253099 0.633540 P\n0.059995 0.307940 0.616641 P\n0.746901 0.392664 0.366460 P\n0.192060 0.440005 0.116641 P\n0.500000 0.500000 0.000000 P\n0.807940 0.559995 0.116641 P\n0.253099 0.607336 0.366460 P\n0.940005 0.692060 0.616641 P\n0.607336 0.746901 0.633540 P\n0.107336 0.753099 0.866460 P\n0.440005 0.807940 0.883359 P\n0.753099 0.892664 0.133540 P\n0.307940 0.940005 0.383359 P\n0.728696 0.005547 0.170405 O\n0.742125 0.013072 0.573116 O\n0.583035 0.056623 0.385566 O\n0.065001 0.060462 0.649161 O\n0.939538 0.065001 0.350839 O\n0.556623 0.083035 0.885566 O\n0.187982 0.106481 0.932381 O\n0.179985 0.139957 0.312307 O\n0.338119 0.158181 0.624380 O\n0.341819 0.161881 0.124380 O\n0.730442 0.163750 0.352561 O\n0.860043 0.179985 0.687693 O\n0.893519 0.187982 0.067619 O\n0.505547 0.228696 0.670405 O\n0.663750 0.230442 0.852561 O\n0.513072 0.242125 0.073116 O\n0.013072 0.257875 0.426884 O\n0.163750 0.269558 0.647439 O\n0.005547 0.271304 0.829595 O\n0.393519 0.312018 0.432381 O\n0.360043 0.320015 0.812307 O\n0.230442 0.336250 0.147439 O\n0.841819 0.338119 0.375620 O\n0.838119 0.341819 0.875620 O\n0.679985 0.360043 0.187693 O\n0.687982 0.393519 0.567619 O\n0.056623 0.416965 0.614434 O\n0.439538 0.434999 0.149161 O\n0.565001 0.439538 0.850839 O\n0.083035 0.443377 0.114434 O\n0.242125 0.486928 0.926884 O\n0.228696 0.494453 0.329595 O\n0.771304 0.505547 0.329595 O\n0.757875 0.513072 0.926884 O\n0.916965 0.556623 0.114434 O\n0.434999 0.560462 0.850839 O\n0.560462 0.565001 0.149161 O\n0.943377 0.583035 0.614434 O\n0.312018 0.606481 0.567619 O\n0.320015 0.639957 0.187693 O\n0.161881 0.658181 0.875620 O\n0.158181 0.661881 0.375620 O\n0.769558 0.663750 0.147439 O\n0.639957 0.679985 0.812307 O\n0.606481 0.687982 0.432381 O\n0.994453 0.728696 0.829595 O\n0.836250 0.730442 0.647439 O\n0.986928 0.742125 0.426884 O\n0.486928 0.757875 0.073116 O\n0.336250 0.769558 0.852561 O\n0.494453 0.771304 0.670405 O\n0.106481 0.812018 0.067619 O\n0.139957 0.820015 0.687693 O\n0.269558 0.836250 0.352561 O\n0.658181 0.838119 0.124380 O\n0.661881 0.841819 0.624380 O\n0.820015 0.860043 0.312307 O\n0.812018 0.893519 0.932381 O\n0.443377 0.916965 0.885566 O\n0.060462 0.934999 0.350839 O\n0.934999 0.939538 0.649161 O\n0.416965 0.943377 0.385566 O\n0.257875 0.986928 0.573116 O\n0.271304 0.994453 0.170405 O\n",
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"spacegroup": 114
},
{
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