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{
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"results": [
{
"id": "mp-556632",
"created_at": "2022-09-04T14:39:28.600284Z",
"structure_string": "Ba4 Pr1 Mn3 O12\n1.0\n10.129413 -2.957798 0.000000\n10.129413 2.957798 0.000000\n9.265734 0.000000 5.049729\nBa Pr Mn O\n4 1 3 12\ndirect\n0.277712 0.277712 0.277712 Ba\n0.130582 0.130582 0.130582 Ba\n0.722288 0.722288 0.722288 Ba\n0.869418 0.869418 0.869418 Ba\n0.000000 0.000000 0.000000 Pr\n0.585961 0.585961 0.585961 Mn\n0.414039 0.414039 0.414039 Mn\n0.500000 0.500000 0.500000 Mn\n0.394112 0.394112 0.833795 O\n0.605888 0.166205 0.605888 O\n0.690324 0.226720 0.226720 O\n0.226720 0.690324 0.226720 O\n0.394112 0.833795 0.394112 O\n0.773280 0.773280 0.309676 O\n0.166205 0.605888 0.605888 O\n0.226720 0.226720 0.690324 O\n0.773280 0.309676 0.773280 O\n0.833795 0.394112 0.394112 O\n0.605888 0.605888 0.166205 O\n0.309676 0.773280 0.773280 O\n",
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"spacegroup": 166
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{
"id": "mp-28889",
"created_at": "2022-09-04T14:39:26.783824Z",
"structure_string": "Hg20 Sb8 I24\n1.0\n8.432440 0.000000 0.000000\n0.000000 11.283531 0.000000\n0.000000 0.000000 21.896028\nHg Sb I\n20 8 24\ndirect\n0.907694 0.771975 0.175280 Hg\n0.092306 0.271975 0.824720 Hg\n0.592306 0.771975 0.675280 Hg\n0.407694 0.271975 0.324720 Hg\n0.156765 0.659056 0.769719 Hg\n0.843235 0.159056 0.230281 Hg\n0.343235 0.659056 0.269719 Hg\n0.656765 0.159056 0.730281 Hg\n0.949733 0.504606 0.602671 Hg\n0.050267 0.004606 0.397329 Hg\n0.550267 0.504606 0.102671 Hg\n0.449733 0.004606 0.897329 Hg\n0.236699 0.641526 0.479299 Hg\n0.763301 0.141526 0.520701 Hg\n0.263301 0.641526 0.979299 Hg\n0.736699 0.141526 0.020701 Hg\n0.082045 0.900311 0.611032 Hg\n0.917955 0.400311 0.388968 Hg\n0.417955 0.900311 0.111032 Hg\n0.582045 0.400311 0.888968 Hg\n0.229286 0.512051 0.085059 Sb\n0.770714 0.012051 0.914941 Sb\n0.270714 0.512051 0.585059 Sb\n0.729286 0.012051 0.414941 Sb\n0.224540 0.724068 0.158910 Sb\n0.775460 0.224068 0.841090 Sb\n0.275460 0.724068 0.658910 Sb\n0.724540 0.224068 0.341090 Sb\n0.793300 0.783922 0.559066 I\n0.206700 0.283922 0.440934 I\n0.706700 0.783922 0.059066 I\n0.293300 0.283922 0.940934 I\n0.260957 0.008325 0.295914 I\n0.739043 0.508325 0.704086 I\n0.239043 0.008325 0.795914 I\n0.760957 0.508325 0.204086 I\n0.004636 0.612824 0.877269 I\n0.995364 0.112824 0.122731 I\n0.495364 0.612824 0.377269 I\n0.504636 0.112824 0.622731 I\n0.492015 0.144542 0.119169 I\n0.507985 0.644542 0.880831 I\n0.007985 0.144542 0.619169 I\n0.992015 0.644542 0.380831 I\n0.714900 0.411019 0.511551 I\n0.285100 0.911019 0.488449 I\n0.785100 0.411019 0.011551 I\n0.214900 0.911019 0.988449 I\n0.308204 0.382274 0.747447 I\n0.691796 0.882274 0.252553 I\n0.191796 0.382274 0.247447 I\n0.808204 0.882274 0.752553 I\n",
"nsites": 52,
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"elements": [
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"Sb",
"I"
],
"chemical_system": "Hg-I-Sb",
"density": 6.4015752481648756,
"density_atomic": 0.02495972049826458,
"volume": 2083.3566627324813,
"volume_molar": 24.12743668511317,
"formula_full": "Hg20 Sb8 I24",
"formula_reduced": "Hg5(SbI3)2",
"formula_anonymous": "A2B5C6",
"energy": -98.51499595,
"energy_per_atom": -1.8945191528846155,
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"energy_uncorrected": -87.88299595,
"band_gap": 1.4256000000000002,
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"updated_at": "2021-11-28T01:34:28.369000Z",
"spacegroup": 33
},
{
"id": "mp-1079483",
"created_at": "2022-09-04T14:39:26.786253Z",
"structure_string": "Li1 Au1 F6\n1.0\n4.851051 -2.530739 0.000000\n4.851051 2.530739 0.000000\n3.530794 0.000000 4.179813\nLi Au F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Au\n0.905044 0.610628 0.238786 F\n0.610628 0.238786 0.905044 F\n0.238786 0.905044 0.610628 F\n0.094956 0.389372 0.761214 F\n0.389372 0.761214 0.094956 F\n0.761214 0.094956 0.389372 F\n",
"nsites": 8,
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"elements": [
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"Au",
"F"
],
"chemical_system": "Au-F-Li",
"density": 5.1435957716423815,
"density_atomic": 0.07795068584224704,
"volume": 102.62898797568025,
"volume_molar": 7.725577645573673,
"formula_full": "Li1 Au1 F6",
"formula_reduced": "LiAuF6",
"formula_anonymous": "ABC6",
"energy": -30.77772361,
"energy_per_atom": -3.84721545125,
"energy_above_hull": null,
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"energy_uncorrected": -28.00572361,
"band_gap": 1.8611,
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"total_magnetization": 9.42e-05,
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"updated_at": "2021-11-28T01:34:39.583000Z",
"spacegroup": 148
},
{
"id": "mp-1086672",
"created_at": "2022-09-04T14:39:23.487631Z",
"structure_string": "Mn2 O6\n1.0\n-2.606400 2.844543 3.138173\n2.606400 -2.844543 3.138173\n2.606400 2.844543 -3.138173\nMn O\n2 6\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.750000 0.566049 0.816049 O\n0.250000 0.433951 0.183951 O\n0.109327 0.109327 0.500000 O\n0.390673 0.890673 0.000000 O\n0.609327 0.109327 0.000000 O\n0.890673 0.890673 0.500000 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 3.673304845461494,
"density_atomic": 0.08596062093154365,
"volume": 93.06587031718803,
"volume_molar": 7.005697137525152,
"formula_full": "Mn2 O6",
"formula_reduced": "MnO3",
"formula_anonymous": "AB3",
"energy": -55.00568849,
"energy_per_atom": -6.87571106125,
"energy_above_hull": null,
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"energy_uncorrected": -50.70368849,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.190000Z",
"spacegroup": 74
},
{
"id": "mp-1196323",
"created_at": "2022-09-04T14:39:23.495317Z",
"structure_string": "K12 Sn4 C28 O64\n1.0\n12.944061 0.000000 0.000000\n0.000000 9.003698 0.000000\n0.000000 7.008544 13.896575\nK Sn C O\n12 4 28 64\ndirect\n0.293119 0.255344 0.522456 K\n0.206881 0.255344 0.022456 K\n0.706881 0.744656 0.477544 K\n0.793119 0.744656 0.977544 K\n0.252699 0.743901 0.724718 K\n0.247301 0.743901 0.224718 K\n0.747301 0.256099 0.275282 K\n0.752699 0.256099 0.775282 K\n0.960472 0.038822 0.688744 K\n0.539528 0.038822 0.188744 K\n0.039528 0.961178 0.311256 K\n0.460472 0.961178 0.811256 K\n0.059735 0.380970 0.780047 Sn\n0.440265 0.380970 0.280047 Sn\n0.940265 0.619030 0.219953 Sn\n0.559735 0.619030 0.719953 Sn\n0.006644 0.595921 0.874359 C\n0.493356 0.595921 0.374359 C\n0.993356 0.404079 0.125641 C\n0.506644 0.404079 0.625641 C\n0.904681 0.501606 0.876194 C\n0.595319 0.501606 0.376194 C\n0.095319 0.498394 0.123806 C\n0.404681 0.498394 0.623806 C\n0.278198 0.262516 0.795213 C\n0.221802 0.262516 0.295213 C\n0.721802 0.737484 0.204787 C\n0.778198 0.737484 0.704787 C\n0.217973 0.168122 0.748212 C\n0.282027 0.168122 0.248212 C\n0.782027 0.831878 0.251788 C\n0.717973 0.831878 0.751788 C\n0.942365 0.513641 0.594821 C\n0.557635 0.513641 0.094821 C\n0.057635 0.486359 0.405179 C\n0.442365 0.486359 0.905179 C\n0.027441 0.647841 0.582293 C\n0.472559 0.647841 0.082293 C\n0.972559 0.352159 0.417707 C\n0.527441 0.352159 0.917707 C\n0.996086 0.061282 0.945464 C\n0.503914 0.061282 0.445464 C\n0.003914 0.938718 0.054536 C\n0.496086 0.938718 0.554536 C\n0.238034 0.774592 0.907080 O\n0.261966 0.774592 0.407080 O\n0.761966 0.225408 0.092920 O\n0.738034 0.225408 0.592920 O\n0.087441 0.548930 0.843018 O\n0.412559 0.548930 0.343018 O\n0.912559 0.451070 0.156982 O\n0.587441 0.451070 0.656982 O\n0.006391 0.707616 0.900153 O\n0.493609 0.707616 0.400153 O\n0.993609 0.292384 0.099847 O\n0.506391 0.292384 0.599847 O\n0.355074 0.981794 0.054508 O\n0.144926 0.981794 0.554508 O\n0.644926 0.018206 0.945492 O\n0.855074 0.018206 0.445492 O\n0.910780 0.405017 0.834355 O\n0.589220 0.405017 0.334355 O\n0.089220 0.594983 0.165645 O\n0.410780 0.594983 0.665645 O\n0.825107 0.524594 0.912205 O\n0.674893 0.524594 0.412205 O\n0.174893 0.475406 0.087795 O\n0.325107 0.475406 0.587795 O\n0.224781 0.375347 0.806415 O\n0.275219 0.375347 0.306415 O\n0.775219 0.624653 0.193585 O\n0.724781 0.624653 0.693585 O\n0.369653 0.229052 0.818523 O\n0.130347 0.229052 0.318523 O\n0.630347 0.770948 0.181477 O\n0.869653 0.770948 0.681477 O\n0.120504 0.202864 0.733151 O\n0.379496 0.202864 0.233151 O\n0.879496 0.797136 0.266849 O\n0.620504 0.797136 0.766849 O\n0.264008 0.067705 0.726668 O\n0.235992 0.067705 0.226668 O\n0.735992 0.932295 0.273332 O\n0.764008 0.932295 0.773332 O\n0.948000 0.377906 0.676053 O\n0.552000 0.377906 0.176053 O\n0.052000 0.622094 0.323947 O\n0.448000 0.622094 0.823947 O\n0.878157 0.539869 0.531345 O\n0.621843 0.539869 0.031345 O\n0.121843 0.460131 0.468655 O\n0.378157 0.460131 0.968655 O\n0.090740 0.606009 0.654177 O\n0.409260 0.606009 0.154177 O\n0.909260 0.393991 0.345823 O\n0.590740 0.393991 0.845823 O\n0.030796 0.781300 0.508005 O\n0.469204 0.781300 0.008005 O\n0.969204 0.218700 0.491995 O\n0.530796 0.218700 0.991995 O\n0.067197 0.175370 0.919083 O\n0.432803 0.175370 0.419083 O\n0.932803 0.824630 0.080917 O\n0.567197 0.824630 0.580917 O\n0.928920 0.046864 0.893071 O\n0.571080 0.046864 0.393071 O\n0.071080 0.953136 0.106929 O\n0.428920 0.953136 0.606929 O\n",
"nsites": 108,
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"C",
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],
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"density": 2.3625730872612687,
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"volume": 1619.568219687063,
"volume_molar": 9.030803508683423,
"formula_full": "K12 Sn4 C28 O64",
"formula_reduced": "K3SnC7O16",
"formula_anonymous": "AB3C7D16",
"energy": -763.0319370899999,
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"updated_at": "2021-11-28T01:34:28.601000Z",
"spacegroup": 14
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{
"id": "mp-5331",
"created_at": "2022-09-04T14:39:23.532724Z",
"structure_string": "Al3 P3 O12\n1.0\n2.527496 -4.377751 0.000000\n2.527496 4.377751 0.000000\n0.000000 0.000000 11.162232\nAl P O\n3 3 12\ndirect\n0.472984 0.000000 0.333333 Al\n0.000000 0.472984 0.666667 Al\n0.527016 0.527016 0.000000 Al\n0.473602 0.000000 0.833333 P\n0.000000 0.473602 0.166667 P\n0.526398 0.526398 0.500000 P\n0.246554 0.417563 0.111502 O\n0.582437 0.828991 0.444835 O\n0.171009 0.753446 0.778169 O\n0.828991 0.582437 0.555165 O\n0.753446 0.171009 0.221831 O\n0.417563 0.246554 0.888498 O\n0.417487 0.280076 0.401759 O\n0.719924 0.137411 0.735092 O\n0.862589 0.582513 0.068426 O\n0.137411 0.719924 0.264908 O\n0.582513 0.862589 0.931574 O\n0.280076 0.417487 0.598241 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Al-O-P",
"density": 2.4594608462679646,
"density_atomic": 0.07287019501225137,
"volume": 247.01457155389437,
"volume_molar": 8.264202887048022,
"formula_full": "Al3 P3 O12",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -142.86087752,
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"updated_at": "2021-11-28T01:34:37.707000Z",
"spacegroup": 152
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{
"id": "mp-10068",
"created_at": "2022-09-04T14:39:28.604845Z",
"structure_string": "Ce2 Mn1 N3\n1.0\n-1.730326 1.898739 6.199750\n1.730326 -1.898739 6.199750\n1.730326 1.898739 -6.199750\nCe Mn N\n2 1 3\ndirect\n0.645780 0.645780 0.000000 Ce\n0.354220 0.354220 0.000000 Ce\n0.000000 0.000000 0.000000 Mn\n0.837190 0.837190 0.000000 N\n0.162810 0.162810 0.000000 N\n0.500000 0.000000 0.500000 N\n",
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"formula_full": "Ce2 Mn1 N3",
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"spacegroup": 71
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{
"id": "mp-561622",
"created_at": "2022-09-04T14:39:19.579545Z",
"structure_string": "Cs4 Ag2 As2 S8\n1.0\n6.934447 0.000000 0.000000\n2.378582 6.957983 0.000000\n3.043192 2.431964 10.653609\nCs Ag As S\n4 2 2 8\ndirect\n0.762062 0.513828 0.188613 Cs\n0.269952 0.239675 0.403741 Cs\n0.237938 0.486172 0.811387 Cs\n0.730048 0.760325 0.596259 Cs\n0.638444 0.082016 0.078343 Ag\n0.361556 0.917984 0.921657 Ag\n0.140007 0.865304 0.231058 As\n0.859993 0.134696 0.768942 As\n0.794910 0.949340 0.271177 S\n0.254434 0.742480 0.406068 S\n0.258369 0.645950 0.113706 S\n0.741631 0.354050 0.886294 S\n0.757032 0.867616 0.879576 S\n0.205090 0.050660 0.728823 S\n0.745566 0.257520 0.593932 S\n0.242968 0.132384 0.120424 S\n",
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{
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"created_at": "2022-09-04T14:39:19.580866Z",
"structure_string": "Sr2 F4\n1.0\n2.075840 -3.595460 0.000000\n2.075840 3.595460 0.000000\n0.000000 0.000000 5.871488\nSr F\n2 4\ndirect\n0.333333 0.666667 0.250000 Sr\n0.666667 0.333333 0.750000 Sr\n0.000000 0.000000 0.500000 F\n0.000000 0.000000 0.000000 F\n0.333333 0.666667 0.750000 F\n0.666667 0.333333 0.250000 F\n",
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