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{
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"results": [
{
"id": "mp-758979",
"created_at": "2022-09-04T14:39:06.188298Z",
"structure_string": "Li4 Ti4 Mn10 O24\n1.0\n9.113115 0.000000 0.000000\n0.000000 5.091410 0.000000\n0.000000 2.107690 10.145606\nLi Ti Mn O\n4 4 10 24\ndirect\n0.916497 0.495511 0.266156 Li\n0.575944 0.745390 0.495822 Li\n0.416497 0.504489 0.733844 Li\n0.075944 0.254610 0.504178 Li\n0.750017 0.238018 0.507993 Ti\n0.749212 0.758059 0.993212 Ti\n0.249212 0.241941 0.006788 Ti\n0.250017 0.761982 0.492007 Ti\n0.916768 0.247906 0.009811 Mn\n0.925128 0.755061 0.495562 Mn\n0.723800 0.994973 0.264009 Mn\n0.580813 0.245365 0.997497 Mn\n0.755001 0.506062 0.738685 Mn\n0.425128 0.244939 0.504438 Mn\n0.416768 0.752094 0.990189 Mn\n0.223800 0.005027 0.735991 Mn\n0.255001 0.493938 0.261315 Mn\n0.080813 0.754635 0.002503 Mn\n0.897150 0.119040 0.389135 O\n0.889255 0.879029 0.111004 O\n0.774988 0.877835 0.605174 O\n0.737240 0.116518 0.892812 O\n0.914114 0.615861 0.904283 O\n0.902939 0.401016 0.604069 O\n0.590099 0.135650 0.403259 O\n0.774715 0.624918 0.389520 O\n0.580389 0.877668 0.094931 O\n0.763717 0.376426 0.113043 O\n0.602975 0.598795 0.887563 O\n0.588554 0.367832 0.607930 O\n0.389255 0.120971 0.888996 O\n0.397150 0.880960 0.610865 O\n0.274988 0.122165 0.394826 O\n0.402939 0.598984 0.395931 O\n0.237240 0.883482 0.107188 O\n0.414114 0.384139 0.095717 O\n0.080389 0.122332 0.905069 O\n0.274715 0.375082 0.610480 O\n0.090099 0.864350 0.596741 O\n0.263717 0.623574 0.886957 O\n0.088554 0.632168 0.392070 O\n0.102975 0.401205 0.112437 O\n",
"nsites": 42,
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"elements": [
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"Mn",
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"density_atomic": 0.08922085397238151,
"volume": 470.74196367814613,
"volume_molar": 6.749700873591913,
"formula_full": "Li4 Ti4 Mn10 O24",
"formula_reduced": "Li2Ti2Mn5O12",
"formula_anonymous": "A2B2C5D12",
"energy": -351.5403487,
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"updated_at": "2021-11-28T01:34:24.723000Z",
"spacegroup": 4
},
{
"id": "mp-777532",
"created_at": "2022-09-04T14:39:58.613920Z",
"structure_string": "Li32 Ti5 Cr11 O48\n1.0\n5.041023 -0.012838 0.008958\n2.503138 4.375658 -0.008958\n-0.725658 1.254803 38.550082\nLi Ti Cr O\n32 5 11 48\ndirect\n0.088145 0.086829 0.249921 Li\n0.000848 0.502053 0.999959 Li\n0.062234 0.437234 0.187500 Li\n0.127053 0.375848 0.375041 Li\n0.185710 0.316014 0.562575 Li\n0.244411 0.252180 0.749824 Li\n0.312541 0.187497 0.937528 Li\n0.034585 0.786281 0.124898 Li\n0.379911 0.127359 0.125001 Li\n0.165845 0.654500 0.500065 Li\n0.279500 0.540845 0.874935 Li\n0.439268 0.058611 0.312471 Li\n0.497601 0.999475 0.499983 Li\n0.411281 0.409585 0.250102 Li\n0.529156 0.293650 0.625050 Li\n0.217335 0.960924 0.625419 Li\n0.343621 0.836561 0.999867 Li\n0.656886 0.161375 0.999952 Li\n0.786375 0.031886 0.375048 Li\n0.461561 0.718621 0.375133 Li\n0.585924 0.592335 0.749581 Li\n0.562428 0.937428 0.687500 Li\n0.711829 0.463145 0.125079 Li\n0.836632 0.345199 0.499785 Li\n0.624475 0.872601 0.875017 Li\n0.970199 0.211632 0.875215 Li\n0.683611 0.814268 0.062529 Li\n0.752359 0.754911 0.249999 Li\n0.812497 0.687541 0.437472 Li\n0.877180 0.619411 0.625176 Li\n0.941014 0.560710 0.812425 Li\n0.918650 0.904156 0.749950 Li\n0.025555 0.142507 0.062690 Ti\n0.599969 0.232577 0.812190 Ti\n0.396136 0.771136 0.187500 Ti\n0.767507 0.400555 0.312310 Ti\n0.857577 0.974969 0.562810 Ti\n0.141277 0.016546 0.437563 Cr\n0.106664 0.727571 0.312793 Cr\n0.232928 0.607928 0.687500 Cr\n0.352571 0.481664 0.062207 Cr\n0.483729 0.358159 0.437402 Cr\n0.272590 0.893713 0.812631 Cr\n0.731187 0.106187 0.187500 Cr\n0.518713 0.647590 0.562369 Cr\n0.641546 0.516277 0.937437 Cr\n0.890962 0.265962 0.687500 Cr\n0.983159 0.858730 0.937598 Cr\n0.090872 0.049480 0.340502 O\n0.050758 0.090012 0.159198 O\n0.075009 0.435274 0.283796 O\n0.194903 0.304709 0.659343 O\n0.060274 0.450009 0.091204 O\n0.181246 0.318631 0.465775 O\n0.304425 0.200937 0.841892 O\n0.321069 0.173899 0.032944 O\n0.443753 0.056355 0.409205 O\n0.066187 0.787019 0.215556 O\n0.429943 0.073293 0.216449 O\n0.190234 0.660845 0.591298 O\n0.332407 0.532935 0.965742 O\n0.042277 0.808814 0.034324 O\n0.157935 0.707407 0.409258 O\n0.285845 0.565234 0.783702 O\n0.217567 0.917525 0.715633 O\n0.191430 0.957551 0.534534 O\n0.292429 0.841858 0.909288 O\n0.433814 0.417277 0.340676 O\n0.582289 0.282015 0.715757 O\n0.412019 0.441187 0.159444 O\n0.534489 0.325798 0.534626 O\n0.658340 0.207096 0.909235 O\n0.338862 0.809767 0.091169 O\n0.466858 0.667429 0.465712 O\n0.582551 0.566430 0.840466 O\n0.434767 0.713862 0.283831 O\n0.542525 0.592567 0.659367 O\n0.689922 0.164565 0.090265 O\n0.832096 0.033340 0.465765 O\n0.789565 0.064922 0.284735 O\n0.715012 0.425758 0.215802 O\n0.835299 0.310409 0.590497 O\n0.966910 0.167807 0.965834 O\n0.674480 0.465872 0.034498 O\n0.792807 0.341910 0.409166 O\n0.564579 0.925473 0.783583 O\n0.935409 0.210299 0.784503 O\n0.550473 0.939579 0.591417 O\n0.681355 0.818753 0.965795 O\n0.698293 0.804943 0.158551 O\n0.825937 0.679425 0.533108 O\n0.943631 0.556246 0.909225 O\n0.798899 0.696069 0.342056 O\n0.929709 0.569903 0.715657 O\n0.950798 0.909489 0.840374 O\n0.907015 0.957289 0.659243 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.5121737205546073,
"density_atomic": 0.1127181678632961,
"volume": 851.6816926658017,
"volume_molar": 5.342653162446372,
"formula_full": "Li32 Ti5 Cr11 O48",
"formula_reduced": "Li32Ti5Cr11O48",
"formula_anonymous": "A5B11C32D48",
"energy": -679.83221046,
"energy_per_atom": -7.081585525625001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -624.86721046,
"band_gap": 0.8324000000000003,
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"total_magnetization": 22.1161176,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.397000Z",
"spacegroup": 5
},
{
"id": "mp-771328",
"created_at": "2022-09-04T14:39:06.193499Z",
"structure_string": "Rb16 Pb4 O16\n1.0\n7.214974 0.000000 0.000000\n0.000000 11.510721 0.000000\n0.000000 4.133501 10.758839\nRb Pb O\n16 4 16\ndirect\n0.583339 0.929432 0.700118 Rb\n0.109765 0.841995 0.582164 Rb\n0.916661 0.929432 0.200118 Rb\n0.333390 0.627813 0.893801 Rb\n0.390235 0.841995 0.082164 Rb\n0.817262 0.576577 0.789592 Rb\n0.166610 0.627813 0.393801 Rb\n0.682738 0.576577 0.289592 Rb\n0.317262 0.423423 0.710408 Rb\n0.833390 0.372187 0.606199 Rb\n0.182738 0.423423 0.210408 Rb\n0.609765 0.158005 0.917836 Rb\n0.666610 0.372187 0.106199 Rb\n0.083339 0.070568 0.799882 Rb\n0.890235 0.158005 0.417836 Rb\n0.416661 0.070568 0.299882 Rb\n0.877471 0.758223 0.990241 Pb\n0.622529 0.758223 0.490241 Pb\n0.377471 0.241777 0.509759 Pb\n0.122529 0.241777 0.009759 Pb\n0.759696 0.929370 0.973376 O\n0.740304 0.929370 0.473376 O\n0.021929 0.784941 0.825794 O\n0.457364 0.684881 0.652496 O\n0.478071 0.784941 0.325794 O\n0.839093 0.630768 0.512623 O\n0.042636 0.684881 0.152496 O\n0.339093 0.369232 0.987377 O\n0.660907 0.630768 0.012623 O\n0.957364 0.315119 0.847504 O\n0.160907 0.369232 0.487377 O\n0.521929 0.215059 0.674206 O\n0.542636 0.315119 0.347504 O\n0.978071 0.215059 0.174206 O\n0.259696 0.070630 0.526624 O\n0.240304 0.070630 0.026624 O\n",
"nsites": 36,
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"elements": [
"Rb",
"Pb",
"O"
],
"chemical_system": "O-Pb-Rb",
"density": 4.557383725131893,
"density_atomic": 0.04029023442329099,
"volume": 893.5167669113663,
"volume_molar": 14.946899282667664,
"formula_full": "Rb16 Pb4 O16",
"formula_reduced": "Rb4PbO4",
"formula_anonymous": "AB4C4",
"energy": -164.31041775999998,
"energy_per_atom": -4.5641782711111105,
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"updated_at": "2021-11-28T01:34:37.509000Z",
"spacegroup": 14
},
{
"id": "mp-1235033",
"created_at": "2022-09-04T14:39:06.210311Z",
"structure_string": "Li1 Bi2 As2 Pb2 O10\n1.0\n5.545558 0.430082 -2.250392\n-0.537590 6.913932 -2.572385\n-0.154284 0.084148 7.327272\nLi Bi As Pb O\n1 2 2 2 10\ndirect\n0.167366 0.601103 0.352675 Li\n0.963396 0.235152 0.979203 Bi\n0.063640 0.746114 0.960172 Bi\n0.674779 0.630475 0.360298 As\n0.297777 0.356585 0.636319 As\n0.417811 0.928612 0.729954 Pb\n0.663235 0.114087 0.319115 Pb\n0.225975 0.346949 0.377263 O\n0.382759 0.727362 0.288834 O\n0.749526 0.669381 0.625886 O\n0.666206 0.391699 0.216734 O\n0.088740 0.238847 0.671476 O\n0.874256 0.749803 0.325121 O\n0.256956 0.000981 0.003552 O\n0.794441 0.006266 0.020681 O\n0.317154 0.602278 0.783212 O\n0.574551 0.228379 0.710617 O\n",
"nsites": 17,
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"elements": [
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"As",
"Pb",
"O"
],
"chemical_system": "As-Bi-Li-O-Pb",
"density": 6.773696038060639,
"density_atomic": 0.06034662189280762,
"volume": 281.70590940776646,
"volume_molar": 9.979250819866929,
"formula_full": "Li1 Bi2 As2 Pb2 O10",
"formula_reduced": "LiBi2As2(PbO5)2",
"formula_anonymous": "AB2C2D2E10",
"energy": -104.38784939,
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"spacegroup": 1
},
{
"id": "mp-1246092",
"created_at": "2022-09-04T14:39:06.215114Z",
"structure_string": "Sb2 Se2 N2\n1.0\n3.781594 0.000000 0.000000\n0.000000 3.781594 0.000000\n0.000000 0.000000 9.585639\nSb Se N\n2 2 2\ndirect\n0.500000 0.000000 0.112790 Sb\n0.000000 0.500000 0.887210 Sb\n0.500000 0.000000 0.535556 Se\n0.000000 0.500000 0.464444 Se\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 6,
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"formula_full": "Sb2 Se2 N2",
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},
{
"id": "mp-1006588",
"created_at": "2022-09-04T14:39:06.216860Z",
"structure_string": "Zn12 In8 O24\n1.0\n6.843024 0.000000 0.000000\n0.000000 5.919960 0.000000\n0.000000 1.965708 14.328169\nZn In O\n12 8 24\ndirect\n0.999680 0.133901 0.593564 Zn\n0.500320 0.133901 0.593564 Zn\n0.504699 0.262317 0.214220 Zn\n0.250000 0.237616 0.784634 Zn\n0.750000 0.640532 0.594211 Zn\n0.250000 0.359468 0.405789 Zn\n0.750000 0.762384 0.215366 Zn\n0.495301 0.737683 0.785780 Zn\n0.499680 0.866099 0.406436 Zn\n0.995301 0.262317 0.214220 Zn\n0.004699 0.737683 0.785780 Zn\n0.000320 0.866099 0.406436 Zn\n0.000000 0.000000 0.000000 In\n0.250000 0.634967 0.591376 In\n0.250000 0.757411 0.224029 In\n0.250000 0.497511 0.997896 In\n0.500000 0.000000 0.000000 In\n0.750000 0.502489 0.002104 In\n0.750000 0.242589 0.775971 In\n0.750000 0.365033 0.408624 In\n0.250000 0.580874 0.748022 O\n0.250000 0.690715 0.418522 O\n0.250000 0.806137 0.075122 O\n0.000064 0.691715 0.926451 O\n0.491215 0.078501 0.746660 O\n0.992269 0.812247 0.578000 O\n0.492269 0.187753 0.422000 O\n0.991215 0.921499 0.253340 O\n0.500064 0.308285 0.073549 O\n0.250000 0.187598 0.925643 O\n0.750000 0.599191 0.747442 O\n0.250000 0.293681 0.578861 O\n0.750000 0.706319 0.421139 O\n0.250000 0.400809 0.252558 O\n0.750000 0.812402 0.074357 O\n0.499936 0.691715 0.926451 O\n0.008785 0.078501 0.746660 O\n0.507731 0.812247 0.578000 O\n0.007731 0.187753 0.422000 O\n0.508785 0.921499 0.253340 O\n0.999936 0.308285 0.073549 O\n0.750000 0.193863 0.924878 O\n0.750000 0.309285 0.581478 O\n0.750000 0.419126 0.251978 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 5.971797444326734,
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"volume": 580.4402637907178,
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"formula_full": "Zn12 In8 O24",
"formula_reduced": "Zn3In2O6",
"formula_anonymous": "A2B3C6",
"energy": -237.15908719,
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"spacegroup": 11
},
{
"id": "mp-1096750",
"created_at": "2022-09-04T14:39:06.303671Z",
"structure_string": "Zr1 In1 Ru2\n1.0\n-4.939129 5.579915 7.581532\n4.939129 -5.579915 7.581532\n4.939129 5.579915 -7.581532\nZr In Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 In\n0.000000 0.227659 0.227659 Ru\n0.000000 0.772341 0.772341 Ru\n",
"nsites": 4,
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"elements": [
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"Ru"
],
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"density": 0.8109760535259312,
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"volume": 835.7856614088647,
"volume_molar": 125.83047245484707,
"formula_full": "Zr1 In1 Ru2",
"formula_reduced": "ZrInRu2",
"formula_anonymous": "ABC2",
"energy": -19.02771277,
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"updated_at": "2021-11-28T01:34:45.189000Z",
"spacegroup": 71
},
{
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