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{
"id": "mp-4264",
"created_at": "2022-09-04T14:48:05.124029Z",
"structure_string": "K4 S4 O10\n1.0\n6.229082 0.000000 0.000000\n0.000000 7.168863 0.000000\n0.000000 1.549740 7.574308\nK S O\n4 4 10\ndirect\n0.250000 0.355799 0.674120 K\n0.750000 0.644201 0.325880 K\n0.250000 0.784281 0.929179 K\n0.750000 0.215719 0.070821 K\n0.250000 0.972280 0.319098 S\n0.750000 0.027720 0.680902 S\n0.250000 0.304003 0.239356 S\n0.750000 0.695997 0.760644 S\n0.250000 0.359074 0.043166 O\n0.750000 0.640926 0.956834 O\n0.551940 0.632679 0.681085 O\n0.051940 0.367321 0.318915 O\n0.448060 0.367321 0.318915 O\n0.948060 0.632679 0.681085 O\n0.551407 0.072330 0.776292 O\n0.051407 0.927670 0.223708 O\n0.948593 0.072330 0.776292 O\n0.448593 0.927670 0.223708 O\n",
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{
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"structure_string": "Li2 Cu4 P10 O30\n1.0\n8.927857 0.000000 0.000000\n0.000000 5.621012 0.000000\n0.000000 5.509793 12.171851\nLi Cu P O\n2 4 10 30\ndirect\n0.989169 0.094322 0.462507 Li\n0.010831 0.094322 0.962507 Li\n0.302786 0.138974 0.069050 Cu\n0.296076 0.869540 0.436863 Cu\n0.697214 0.138974 0.569050 Cu\n0.703924 0.869540 0.936863 Cu\n0.825082 0.321794 0.085407 P\n0.532790 0.458792 0.144264 P\n0.052144 0.002366 0.249766 P\n0.532024 0.541523 0.357730 P\n0.830060 0.673479 0.413048 P\n0.174918 0.321794 0.585407 P\n0.467210 0.458792 0.644264 P\n0.947856 0.002366 0.749766 P\n0.467976 0.541523 0.857730 P\n0.169940 0.673479 0.913048 P\n0.836295 0.145019 0.027860 O\n0.850647 0.611521 0.027202 O\n0.543957 0.720779 0.045486 O\n0.662815 0.263665 0.143519 O\n0.145197 0.941039 0.169330 O\n0.387322 0.312276 0.163944 O\n0.938017 0.239057 0.190229 O\n0.579940 0.495376 0.251843 O\n0.940831 0.759351 0.307145 O\n0.388801 0.691079 0.337507 O\n0.131914 0.068671 0.335674 O\n0.666009 0.730978 0.357910 O\n0.542404 0.279458 0.457074 O\n0.854250 0.381157 0.468090 O\n0.843001 0.844385 0.472952 O\n0.163705 0.145019 0.527860 O\n0.149353 0.611521 0.527202 O\n0.456043 0.720779 0.545486 O\n0.337185 0.263665 0.643519 O\n0.854803 0.941039 0.669330 O\n0.612678 0.312276 0.663944 O\n0.061983 0.239057 0.690229 O\n0.420060 0.495376 0.751843 O\n0.059169 0.759351 0.807145 O\n0.611199 0.691079 0.837507 O\n0.868086 0.068671 0.835674 O\n0.333991 0.730978 0.857910 O\n0.457596 0.279458 0.957074 O\n0.145750 0.381157 0.968090 O\n0.156999 0.844385 0.972952 O\n",
"nsites": 46,
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"elements": [
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"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
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"density_atomic": 0.07530771431991486,
"volume": 610.8271963292805,
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"formula_full": "Li2 Cu4 P10 O30",
"formula_reduced": "LiCu2(PO3)5",
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"energy": -327.99403765,
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"spacegroup": 7
},
{
"id": "mp-779526",
"created_at": "2022-09-04T14:48:04.980675Z",
"structure_string": "Fe10 O14 F6\n1.0\n3.337586 3.255688 0.000000\n-3.337586 3.255688 0.000000\n0.000000 0.010249 15.263083\nFe O F\n10 14 6\ndirect\n0.036843 0.014442 0.905302 Fe\n0.985558 0.963157 0.094698 Fe\n0.020215 0.985497 0.299703 Fe\n0.017377 0.982623 0.500000 Fe\n0.014503 0.979785 0.700297 Fe\n0.509048 0.490952 0.000000 Fe\n0.486465 0.513903 0.401406 Fe\n0.486608 0.527768 0.206904 Fe\n0.486097 0.513535 0.598594 Fe\n0.472232 0.513392 0.793096 Fe\n0.208083 0.791917 0.000000 O\n0.180104 0.804007 0.198393 O\n0.194203 0.812236 0.400361 O\n0.187764 0.805797 0.599639 O\n0.195993 0.819896 0.801607 O\n0.679517 0.673836 0.099837 O\n0.696589 0.699755 0.304764 O\n0.693496 0.691415 0.500209 O\n0.692056 0.696047 0.696854 O\n0.326164 0.320483 0.900163 O\n0.303953 0.307944 0.303146 O\n0.308585 0.306504 0.499791 O\n0.300245 0.303411 0.695236 O\n0.806872 0.193128 0.000000 O\n0.707703 0.705886 0.895690 F\n0.294114 0.292297 0.104310 F\n0.805906 0.197370 0.400884 F\n0.793939 0.192862 0.200450 F\n0.807138 0.206061 0.799550 F\n0.802630 0.194094 0.599116 F\n",
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"elements": [
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"density": 4.48764973559583,
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"volume": 331.7015534045648,
"volume_molar": 6.658511483043154,
"formula_full": "Fe10 O14 F6",
"formula_reduced": "Fe5O7F3",
"formula_anonymous": "A3B5C7",
"energy": -217.18472504,
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"spacegroup": 5
},
{
"id": "mp-757600",
"created_at": "2022-09-04T14:48:05.053220Z",
"structure_string": "Li3 Mn1 F6\n1.0\n4.352267 2.471210 0.000000\n-4.352267 2.471210 0.000000\n0.000000 0.141285 4.984099\nLi Mn F\n3 1 6\ndirect\n0.321255 0.678745 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.678745 0.321255 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.683727 0.987492 0.274018 F\n0.316273 0.012508 0.725982 F\n0.987492 0.683727 0.274018 F\n0.707425 0.707425 0.769488 F\n0.012508 0.316273 0.725982 F\n0.292575 0.292575 0.230512 F\n",
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"density": 2.938951331824064,
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"volume": 107.21161518965691,
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"formula_full": "Li3 Mn1 F6",
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"formula_anonymous": "AB3C6",
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{
"id": "mp-1237159",
"created_at": "2022-09-04T14:48:05.083579Z",
"structure_string": "Te4 S12 N8\n1.0\n0.000000 0.000000 7.019932\n7.638320 0.000000 0.000000\n0.000000 11.542873 0.000000\nTe S N\n4 12 8\ndirect\n0.109368 0.805075 0.250000 Te\n0.390632 0.305075 0.250000 Te\n0.890632 0.194925 0.750000 Te\n0.609368 0.694925 0.750000 Te\n0.642810 0.041526 0.250000 S\n0.857190 0.541526 0.250000 S\n0.357190 0.958474 0.750000 S\n0.142810 0.458474 0.750000 S\n0.381381 0.509357 0.041206 S\n0.118619 0.009357 0.458794 S\n0.618619 0.490643 0.541206 S\n0.881381 0.990643 0.958794 S\n0.618619 0.490643 0.958794 S\n0.881381 0.990643 0.541206 S\n0.381381 0.509357 0.458794 S\n0.118619 0.009357 0.041206 S\n0.941903 0.637066 0.140815 N\n0.558097 0.137066 0.359185 N\n0.058097 0.362934 0.640815 N\n0.441903 0.862934 0.859185 N\n0.058097 0.362934 0.859185 N\n0.441903 0.862934 0.640815 N\n0.941903 0.637066 0.359185 N\n0.558097 0.137066 0.140815 N\n",
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],
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"volume": 618.934471572664,
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"formula_full": "Te4 S12 N8",
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"spacegroup": 62
},
{
"id": "mp-1245959",
"created_at": "2022-09-04T14:48:05.099935Z",
"structure_string": "Mn2 Co6 N6\n1.0\n6.809476 0.240600 0.000000\n-3.190254 5.076531 0.000000\n0.000000 0.000000 3.793682\nMn Co N\n2 6 6\ndirect\n0.663921 0.280062 0.750000 Mn\n0.336079 0.719938 0.250000 Mn\n0.876521 0.701755 0.250000 Co\n0.829097 0.115575 0.250000 Co\n0.378534 0.295211 0.250000 Co\n0.123479 0.298245 0.750000 Co\n0.170903 0.884425 0.750000 Co\n0.621466 0.704789 0.750000 Co\n0.869738 0.611054 0.750000 N\n0.786497 0.071638 0.750000 N\n0.392871 0.265918 0.750000 N\n0.130262 0.388946 0.250000 N\n0.213503 0.928362 0.250000 N\n0.607129 0.734082 0.250000 N\n",
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"volume": 134.05389283289568,
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"formula_full": "Mn2 Co6 N6",
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{
"id": "mp-1197289",
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"structure_string": "Ce8 Sn8 Pd32\n1.0\n0.000000 0.000000 8.376994\n9.031810 0.000000 0.000000\n4.515905 11.986364 0.000000\nCe Sn Pd\n8 8 32\ndirect\n0.077839 0.191793 0.616415 Ce\n0.922161 0.808207 0.383585 Ce\n0.577839 0.308207 0.383585 Ce\n0.422161 0.691793 0.616415 Ce\n0.229141 0.462582 0.074836 Ce\n0.770859 0.537418 0.925164 Ce\n0.729141 0.037418 0.925164 Ce\n0.270859 0.962582 0.074836 Ce\n0.250000 0.840290 0.819420 Sn\n0.750000 0.659710 0.180580 Sn\n0.750000 0.159710 0.180580 Sn\n0.250000 0.340290 0.819420 Sn\n0.250000 0.037424 0.425151 Sn\n0.750000 0.462576 0.574849 Sn\n0.750000 0.962576 0.574849 Sn\n0.250000 0.537424 0.425151 Sn\n0.089721 0.112844 0.219783 Pd\n0.910279 0.332627 0.780217 Pd\n0.589721 0.832627 0.780217 Pd\n0.410279 0.612844 0.219783 Pd\n0.910279 0.887156 0.780217 Pd\n0.089721 0.667373 0.219783 Pd\n0.410279 0.167373 0.219783 Pd\n0.589721 0.387156 0.780217 Pd\n0.092069 0.856896 0.604108 Pd\n0.907931 0.461005 0.395892 Pd\n0.592069 0.961005 0.395892 Pd\n0.407931 0.356896 0.604108 Pd\n0.907931 0.143104 0.395892 Pd\n0.092069 0.538995 0.604108 Pd\n0.407931 0.038995 0.604108 Pd\n0.592069 0.643104 0.395892 Pd\n0.081457 0.060045 0.879909 Pd\n0.918543 0.939955 0.120091 Pd\n0.581457 0.439955 0.120091 Pd\n0.418543 0.560045 0.879909 Pd\n0.421688 0.088056 0.823888 Pd\n0.578312 0.911944 0.176112 Pd\n0.921688 0.411944 0.176112 Pd\n0.078312 0.588056 0.823888 Pd\n0.195190 0.341418 0.317164 Pd\n0.804810 0.658582 0.682836 Pd\n0.695190 0.158582 0.682836 Pd\n0.304810 0.841418 0.317164 Pd\n0.000000 0.735028 0.000000 Pd\n0.500000 0.235028 0.000000 Pd\n0.000000 0.264972 0.000000 Pd\n0.500000 0.764972 0.000000 Pd\n",
"nsites": 48,
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"volume": 906.8813263233893,
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"formula_full": "Ce8 Sn8 Pd32",
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{
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"structure_string": "Mn3 Te2 Se1\n1.0\n-1.995587 2.841524 6.013231\n1.995587 -2.841524 6.013231\n1.995587 2.841524 -6.013231\nMn Te Se\n3 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.649866 0.649866 0.000000 Mn\n0.350134 0.350134 0.000000 Mn\n0.169243 0.669243 0.500000 Te\n0.830757 0.330757 0.500000 Te\n0.500000 0.000000 0.500000 Se\n",
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"formula_full": "Mn3 Te2 Se1",
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{
"id": "mp-1369747",
"created_at": "2022-09-04T14:48:04.979616Z",
"structure_string": "Mg4 Ta2 Ti2 O12\n1.0\n7.633764 0.000000 0.000000\n0.000000 5.214034 0.000000\n0.000000 0.010657 5.405234\nMg Ta Ti O\n4 2 2 12\ndirect\n0.250000 0.994592 0.957755 Mg\n0.250000 0.513563 0.434888 Mg\n0.750000 0.486437 0.565112 Mg\n0.750000 0.005408 0.042245 Mg\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.568370 0.176359 0.810847 O\n0.431293 0.683044 0.683643 O\n0.431630 0.823641 0.189153 O\n0.931293 0.316956 0.316357 O\n0.750000 0.866606 0.439856 O\n0.568707 0.316956 0.316357 O\n0.068707 0.683044 0.683643 O\n0.931630 0.176359 0.810847 O\n0.250000 0.374186 0.063914 O\n0.068370 0.823641 0.189153 O\n0.750000 0.625814 0.936086 O\n0.250000 0.133394 0.560144 O\n",
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{
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{
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{
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}