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{
"id": "mp-23130",
"created_at": "2022-09-04T14:46:19.640436Z",
"structure_string": "Sr4 Co2 Cl4 O4\n1.0\n-3.703843 -3.955397 2.000126\n3.935249 -0.023269 7.261212\n-4.209061 3.955695 -0.004788\nSr Co Cl O\n4 2 4 4\ndirect\n0.499526 0.786406 0.893264 Sr\n0.999954 0.786409 0.393751 Sr\n0.000047 0.213590 0.606249 Sr\n0.500474 0.213594 0.106736 Sr\n0.000000 0.999999 0.000000 Co\n0.500000 0.999999 0.500000 Co\n0.000204 0.641933 0.820736 Cl\n0.499911 0.641967 0.321024 Cl\n0.500090 0.358033 0.678976 Cl\n0.999796 0.358067 0.179263 Cl\n0.750231 0.999975 0.750215 O\n0.249769 0.000024 0.249785 O\n0.250058 0.999524 0.749685 O\n0.749942 0.000476 0.250316 O\n",
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{
"id": "mp-774951",
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"structure_string": "Li8 Mn4 Cr12 O32\n1.0\n5.901134 -5.954958 0.000000\n5.901134 5.954958 0.000000\n0.000000 0.000000 8.349460\nLi Mn Cr O\n8 4 12 32\ndirect\n0.749420 0.499484 0.624731 Li\n0.500516 0.250580 0.875269 Li\n0.999292 0.750290 0.877413 Li\n0.750290 0.999292 0.122587 Li\n0.250580 0.500516 0.124731 Li\n0.499484 0.749420 0.375269 Li\n0.000708 0.249710 0.377413 Li\n0.249710 0.000708 0.622587 Li\n0.874996 0.125004 0.750000 Mn\n0.625169 0.625169 0.000000 Mn\n0.125004 0.874996 0.250000 Mn\n0.374831 0.374831 0.500000 Mn\n0.625492 0.875480 0.749179 Cr\n0.376751 0.623249 0.750000 Cr\n0.124520 0.374508 0.750821 Cr\n0.376649 0.874496 0.001815 Cr\n0.124996 0.124996 0.000000 Cr\n0.874496 0.376649 0.998185 Cr\n0.374508 0.124520 0.249179 Cr\n0.623249 0.376751 0.250000 Cr\n0.875480 0.625492 0.250821 Cr\n0.623351 0.125504 0.501815 Cr\n0.875004 0.875004 0.500000 Cr\n0.125504 0.623351 0.498185 Cr\n0.642632 0.108610 0.746903 O\n0.863413 0.892029 0.741234 O\n0.136935 0.603721 0.741343 O\n0.618605 0.641752 0.766543 O\n0.358248 0.381395 0.733457 O\n0.396279 0.863065 0.758657 O\n0.107971 0.136587 0.758766 O\n0.891390 0.357368 0.753097 O\n0.614755 0.860050 0.984917 O\n0.394478 0.634696 0.990595 O\n0.112684 0.367097 0.978953 O\n0.136774 0.885476 0.018380 O\n0.885476 0.136774 0.981620 O\n0.367097 0.112684 0.021047 O\n0.634696 0.394478 0.009405 O\n0.860050 0.614755 0.015083 O\n0.357368 0.891390 0.246903 O\n0.136587 0.107971 0.241234 O\n0.863065 0.396279 0.241343 O\n0.381395 0.358248 0.266543 O\n0.641752 0.618605 0.233457 O\n0.603721 0.136935 0.258657 O\n0.892029 0.863413 0.258766 O\n0.108610 0.642632 0.253097 O\n0.385245 0.139950 0.484917 O\n0.605522 0.365304 0.490595 O\n0.887316 0.632903 0.478953 O\n0.863226 0.114524 0.518380 O\n0.114524 0.863226 0.481620 O\n0.632903 0.887316 0.521047 O\n0.365304 0.605522 0.509405 O\n0.139950 0.385245 0.515083 O\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.993369215772436,
"density_atomic": 0.0954301186097219,
"volume": 586.8168332580802,
"volume_molar": 6.310524232531444,
"formula_full": "Li8 Mn4 Cr12 O32",
"formula_reduced": "Li2MnCr3O8",
"formula_anonymous": "AB2C3D8",
"energy": -452.04438172,
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"updated_at": "2021-11-28T01:37:29.911000Z",
"spacegroup": 20
},
{
"id": "mp-1095170",
"created_at": "2022-09-04T14:46:15.947820Z",
"structure_string": "Sr4 Fe2 Os2 O12\n1.0\n-3.969533 -3.969533 0.000000\n0.000000 0.000000 -8.006385\n3.969531 -3.969532 0.000000\nSr Fe Os O\n4 2 2 12\ndirect\n0.500015 0.250002 0.000013 Sr\n0.000014 0.750003 0.500012 Sr\n0.500015 0.750003 0.000013 Sr\n0.000014 0.250002 0.500012 Sr\n0.499842 0.500007 0.499986 Fe\n0.999914 0.999951 0.999803 Fe\n0.500010 0.000002 0.500006 Os\n0.000005 0.500000 0.000010 Os\n0.000015 0.253622 0.000011 O\n0.500013 0.753621 0.500013 O\n0.247522 0.500003 0.247520 O\n0.747524 0.000002 0.747522 O\n0.247523 0.500003 0.752504 O\n0.747525 0.000002 0.252502 O\n0.000015 0.746383 0.000011 O\n0.500013 0.246383 0.500013 O\n0.752507 0.500003 0.752505 O\n0.252505 0.000002 0.252503 O\n0.752506 0.500003 0.247520 O\n0.252503 0.000002 0.747523 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.07926561994474395,
"volume": 252.31619980947602,
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"formula_full": "Sr4 Fe2 Os2 O12",
"formula_reduced": "Sr2FeOsO6",
"formula_anonymous": "ABC2D6",
"energy": -152.18226545,
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"updated_at": "2021-11-28T01:37:29.258000Z",
"spacegroup": 225
},
{
"id": "mp-617291",
"created_at": "2022-09-04T14:46:15.954205Z",
"structure_string": "Mn10 Ge6\n1.0\n3.566790 -6.177861 0.000000\n3.566790 6.177861 0.000000\n0.000000 0.000000 4.982630\nMn Ge\n10 6\ndirect\n0.242355 0.242355 0.750000 Mn\n0.000000 0.757645 0.750000 Mn\n0.757645 0.000000 0.750000 Mn\n0.242355 0.000000 0.250000 Mn\n0.333333 0.666667 0.000000 Mn\n0.757645 0.757645 0.250000 Mn\n0.666667 0.333333 0.000000 Mn\n0.000000 0.242355 0.250000 Mn\n0.333333 0.666667 0.500000 Mn\n0.666667 0.333333 0.500000 Mn\n0.604825 0.000000 0.250000 Ge\n0.604825 0.604825 0.750000 Ge\n0.000000 0.604825 0.250000 Ge\n0.000000 0.395175 0.750000 Ge\n0.395175 0.395175 0.250000 Ge\n0.395175 0.000000 0.750000 Ge\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Mn",
"Ge"
],
"chemical_system": "Ge-Mn",
"density": 7.450376294670833,
"density_atomic": 0.07286444738653998,
"volume": 219.58582784717078,
"volume_molar": 8.264854776229939,
"formula_full": "Mn10 Ge6",
"formula_reduced": "Mn5Ge3",
"formula_anonymous": "A3B5",
"energy": -121.06590021,
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},
{
"id": "mp-861975",
"created_at": "2022-09-04T14:46:15.955562Z",
"structure_string": "Pa1 O3\n1.0\n-1.839348 1.839348 3.092619\n1.839348 -1.839348 3.092619\n1.839348 1.839348 -3.092619\nPa O\n1 3\ndirect\n0.000000 0.000000 0.000000 Pa\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 4,
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"elements": [
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],
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"density": 11.071134499452354,
"density_atomic": 0.0955753223428975,
"volume": 41.85180757904347,
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"formula_full": "Pa1 O3",
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"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:37:31.249000Z",
"spacegroup": 139
},
{
"id": "mp-1173820",
"created_at": "2022-09-04T14:46:22.680238Z",
"structure_string": "Na4 Mn2 Cd2 Fe2 P6 O24\n1.0\n6.080748 6.519088 0.000000\n-6.080748 6.519088 0.000000\n0.000000 6.366301 6.868917\nNa Mn Cd Fe P O\n4 2 2 2 6 24\ndirect\n0.123678 0.876322 0.500000 Na\n0.809092 0.634556 0.080250 Na\n0.937152 0.062848 0.000000 Na\n0.365444 0.190908 0.919750 Na\n0.806819 0.726721 0.450400 Mn\n0.273279 0.193181 0.549600 Mn\n0.400738 0.599262 0.500000 Cd\n0.485280 0.514720 0.000000 Cd\n0.719937 0.939802 0.719611 Fe\n0.060198 0.280063 0.280389 Fe\n0.568735 0.048006 0.307239 P\n0.658822 0.341178 0.500000 P\n0.951994 0.431265 0.692761 P\n0.202995 0.583849 0.824440 P\n0.187009 0.812991 0.000000 P\n0.416151 0.797005 0.175560 P\n0.001918 0.617037 0.523097 O\n0.616461 0.150951 0.673690 O\n0.767168 0.322726 0.825231 O\n0.972404 0.984083 0.254265 O\n0.647817 0.896259 0.294719 O\n0.640249 0.484529 0.554924 O\n0.515471 0.359751 0.445076 O\n0.103741 0.352183 0.705281 O\n0.015917 0.027596 0.745735 O\n0.606824 0.814235 0.009927 O\n0.677274 0.232832 0.174769 O\n0.849049 0.383539 0.326310 O\n0.987738 0.746999 0.143020 O\n0.288179 0.738826 0.117009 O\n0.382963 0.998082 0.476903 O\n0.954448 0.046177 0.623371 O\n0.029421 0.620051 0.832174 O\n0.673551 0.731628 0.722647 O\n0.268372 0.326449 0.277353 O\n0.379949 0.970579 0.167826 O\n0.953823 0.045552 0.376629 O\n0.261174 0.711821 0.882991 O\n0.253001 0.012262 0.856980 O\n0.185765 0.393176 0.990073 O\n",
"nsites": 40,
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"formula_full": "Na4 Mn2 Cd2 Fe2 P6 O24",
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"updated_at": "2021-11-28T01:37:34.523000Z",
"spacegroup": 5
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{
"id": "mp-861852",
"created_at": "2022-09-04T14:46:19.640707Z",
"structure_string": "Zn5 Co19 O32\n1.0\n18.932438 -2.887415 0.000000\n18.932438 2.887415 0.000000\n18.492074 0.000000 4.981724\nZn Co O\n5 19 32\ndirect\n0.000022 0.000022 0.000022 Zn\n0.687494 0.687494 0.687494 Zn\n0.749996 0.749996 0.749996 Zn\n0.187515 0.187515 0.187515 Zn\n0.249966 0.249966 0.249966 Zn\n0.343754 0.343754 0.343754 Co\n0.218895 0.218895 0.718589 Co\n0.218895 0.718589 0.218895 Co\n0.718589 0.218895 0.218895 Co\n0.437472 0.437472 0.437472 Co\n0.093784 0.093784 0.093784 Co\n0.218743 0.718756 0.718756 Co\n0.968744 0.468763 0.968744 Co\n0.468763 0.968744 0.968744 Co\n0.718756 0.718756 0.218743 Co\n0.843732 0.843732 0.843732 Co\n0.968744 0.968744 0.468763 Co\n0.500029 0.500029 0.500029 Co\n0.718756 0.218743 0.718756 Co\n0.468736 0.968617 0.468736 Co\n0.937501 0.937501 0.937501 Co\n0.593759 0.593759 0.593759 Co\n0.468736 0.468736 0.968617 Co\n0.968617 0.468736 0.468736 Co\n0.070746 0.513335 0.513335 O\n0.402841 0.402841 0.402841 O\n0.513335 0.513335 0.070746 O\n0.034855 0.034855 0.034855 O\n0.367014 0.924110 0.924110 O\n0.924110 0.367014 0.924110 O\n0.118360 0.673498 0.673498 O\n0.264018 0.819110 0.264018 O\n0.513335 0.070746 0.513335 O\n0.152644 0.152644 0.152644 O\n0.264018 0.264018 0.819110 O\n0.013357 0.013357 0.570671 O\n0.673498 0.673498 0.118360 O\n0.784859 0.784859 0.784859 O\n0.924110 0.924110 0.367014 O\n0.673498 0.118360 0.673498 O\n0.424144 0.866829 0.424144 O\n0.570671 0.013357 0.013357 O\n0.013357 0.570671 0.013357 O\n0.819110 0.264018 0.264018 O\n0.902837 0.902837 0.902837 O\n0.174123 0.174123 0.616885 O\n0.534673 0.534673 0.534673 O\n0.424144 0.424144 0.866829 O\n0.284788 0.284788 0.284788 O\n0.616885 0.174123 0.174123 O\n0.174123 0.616885 0.174123 O\n0.866829 0.424144 0.424144 O\n0.319155 0.763978 0.763978 O\n0.763978 0.319155 0.763978 O\n0.652610 0.652610 0.652610 O\n0.763978 0.763978 0.319155 O\n",
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"formula_full": "Zn5 Co19 O32",
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"energy": -381.33712035,
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"spacegroup": 160
},
{
"id": "mp-1374437",
"created_at": "2022-09-04T14:46:22.692311Z",
"structure_string": "Mg4 Ni4 P8 O28\n1.0\n6.495099 -0.089022 0.755374\n1.285317 5.450367 9.570187\n-0.363082 -5.738811 4.284292\nMg Ni P O\n4 4 8 28\ndirect\n0.845355 0.212551 0.912884 Mg\n0.845319 0.712494 0.412807 Mg\n0.154535 0.787413 0.087047 Mg\n0.154767 0.287446 0.587130 Mg\n0.683761 0.949072 0.862159 Ni\n0.316128 0.050858 0.138577 Ni\n0.684105 0.448789 0.361242 Ni\n0.316453 0.551131 0.638738 Ni\n0.171945 0.493343 0.261165 P\n0.171887 0.993383 0.761162 P\n0.828162 0.506638 0.738782 P\n0.828003 0.006723 0.238847 P\n0.629459 0.669966 0.027933 P\n0.629521 0.169916 0.527980 P\n0.370508 0.329979 0.972057 P\n0.370494 0.830035 0.472039 P\n0.759481 0.545419 0.940993 O\n0.759478 0.045452 0.441095 O\n0.240554 0.454552 0.058956 O\n0.240553 0.954539 0.558968 O\n0.018960 0.414474 0.353466 O\n0.019071 0.914495 0.853780 O\n0.980992 0.585495 0.646250 O\n0.980979 0.085487 0.146312 O\n0.595884 0.311781 0.034854 O\n0.595848 0.811752 0.534639 O\n0.404130 0.688221 0.965105 O\n0.404212 0.188197 0.465190 O\n0.339923 0.372397 0.758665 O\n0.339622 0.872428 0.258693 O\n0.660101 0.627590 0.241300 O\n0.660353 0.127540 0.741327 O\n0.925295 0.368216 0.770729 O\n0.924912 0.868259 0.270493 O\n0.074741 0.631763 0.229256 O\n0.074746 0.131777 0.729260 O\n0.634347 0.531693 0.611925 O\n0.633934 0.032195 0.112107 O\n0.365728 0.468292 0.388053 O\n0.365730 0.968286 0.888071 O\n0.256227 0.226728 0.036331 O\n0.256161 0.726778 0.536327 O\n0.743783 0.773242 0.963651 O\n0.743851 0.273215 0.463657 O\n",
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{
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}