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{
"id": "mp-551736",
"created_at": "2022-09-04T14:39:08.257410Z",
"structure_string": "K4 C1 O4\n1.0\n5.411976 0.000000 0.000000\n0.000000 5.411976 0.000000\n0.000000 0.000000 5.411976\nK C O\n4 1 4\ndirect\n0.780842 0.219158 0.219158 K\n0.780842 0.780842 0.780842 K\n0.219158 0.780842 0.219158 K\n0.219158 0.219158 0.780842 K\n0.500000 0.500000 0.500000 C\n0.654900 0.654900 0.345100 O\n0.345100 0.654900 0.654900 O\n0.345100 0.345100 0.345100 O\n0.654900 0.345100 0.654900 O\n",
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{
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"structure_string": "Sm1 Al8 Cu4\n1.0\n-4.415517 4.415517 2.580528\n4.415517 -4.415517 2.580528\n4.415517 4.415517 -2.580528\nSm Al Cu\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.348590 0.348590 Al\n0.348590 0.000000 0.348590 Al\n0.651410 0.000000 0.651410 Al\n0.000000 0.651410 0.651410 Al\n0.500000 0.720159 0.220159 Al\n0.720159 0.500000 0.220159 Al\n0.279841 0.500000 0.779841 Al\n0.500000 0.279841 0.779841 Al\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n",
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"volume": 201.24805391489934,
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"formula_full": "Sm1 Al8 Cu4",
"formula_reduced": "Sm(Al2Cu)4",
"formula_anonymous": "AB4C8",
"energy": -55.20042856,
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"updated_at": "2021-11-28T01:34:43.554000Z",
"spacegroup": 139
},
{
"id": "mp-8177",
"created_at": "2022-09-04T14:39:07.527965Z",
"structure_string": "Hg1 F2\n1.0\n0.000000 2.826404 2.826404\n2.826404 0.000000 2.826404\n2.826404 2.826404 0.000000\nHg F\n1 2\ndirect\n0.000000 0.000000 0.000000 Hg\n0.250000 0.250000 0.250000 F\n0.750000 0.750000 0.750000 F\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "F-Hg",
"density": 8.773296534472575,
"density_atomic": 0.0664337154370901,
"volume": 45.15779345264638,
"volume_molar": 9.064886286094763,
"formula_full": "Hg1 F2",
"formula_reduced": "HgF2",
"formula_anonymous": "AB2",
"energy": -9.2472201,
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"updated_at": "2021-11-28T01:34:29.713000Z",
"spacegroup": 225
},
{
"id": "mp-3980",
"created_at": "2022-09-04T14:39:11.863191Z",
"structure_string": "Li1 Sb1 F6\n1.0\n4.861978 -2.659839 0.000000\n4.861978 2.659839 0.000000\n3.406862 0.000000 4.371140\nLi Sb F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.861366 0.659088 0.239398 F\n0.239398 0.861366 0.659088 F\n0.340912 0.760602 0.138634 F\n0.659088 0.239398 0.861366 F\n0.760602 0.138634 0.340912 F\n0.138634 0.340912 0.760602 F\n",
"nsites": 8,
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"elements": [
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"Sb",
"F"
],
"chemical_system": "F-Li-Sb",
"density": 3.564597250374786,
"density_atomic": 0.07076148459684574,
"volume": 113.05585299091658,
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"formula_full": "Li1 Sb1 F6",
"formula_reduced": "LiSbF6",
"formula_anonymous": "ABC6",
"energy": -40.46785831,
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"updated_at": "2021-11-28T01:34:38.753000Z",
"spacegroup": 148
},
{
"id": "mp-567910",
"created_at": "2022-09-04T14:39:08.287975Z",
"structure_string": "Cd4 Hg24 As16 Br24\n1.0\n12.702590 0.000000 0.000000\n0.000000 12.702590 0.000000\n0.000000 0.000000 12.702590\nCd Hg As Br\n4 24 16 24\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.714215 0.717806 0.475993 Hg\n0.217806 0.024007 0.285785 Hg\n0.975993 0.714215 0.782194 Hg\n0.785785 0.282194 0.975993 Hg\n0.524007 0.285785 0.282194 Hg\n0.782194 0.975993 0.714215 Hg\n0.024007 0.214215 0.717806 Hg\n0.475993 0.785785 0.217806 Hg\n0.217806 0.475993 0.785785 Hg\n0.475993 0.714215 0.717806 Hg\n0.785785 0.217806 0.475993 Hg\n0.285785 0.282194 0.524007 Hg\n0.024007 0.285785 0.217806 Hg\n0.975993 0.785785 0.282194 Hg\n0.782194 0.524007 0.214215 Hg\n0.282194 0.524007 0.285785 Hg\n0.285785 0.217806 0.024007 Hg\n0.282194 0.975993 0.785785 Hg\n0.524007 0.214215 0.782194 Hg\n0.214215 0.717806 0.024007 Hg\n0.717806 0.475993 0.714215 Hg\n0.714215 0.782194 0.975993 Hg\n0.214215 0.782194 0.524007 Hg\n0.717806 0.024007 0.214215 Hg\n0.829089 0.170911 0.670911 As\n0.782698 0.717302 0.282698 As\n0.829089 0.329089 0.170911 As\n0.170911 0.670911 0.829089 As\n0.329089 0.170911 0.829089 As\n0.329089 0.329089 0.329089 As\n0.217302 0.282698 0.717302 As\n0.717302 0.217302 0.282698 As\n0.170911 0.829089 0.329089 As\n0.670911 0.829089 0.170911 As\n0.782698 0.782698 0.782698 As\n0.217302 0.217302 0.217302 As\n0.282698 0.782698 0.717302 As\n0.717302 0.282698 0.782698 As\n0.670911 0.670911 0.670911 As\n0.282698 0.717302 0.217302 As\n0.031742 0.217815 0.962188 Br\n0.782185 0.462188 0.468258 Br\n0.968258 0.782185 0.037812 Br\n0.531742 0.282185 0.037812 Br\n0.968258 0.717815 0.537812 Br\n0.282185 0.462188 0.031742 Br\n0.037812 0.531742 0.282185 Br\n0.462188 0.031742 0.282185 Br\n0.782185 0.037812 0.968258 Br\n0.537812 0.531742 0.217815 Br\n0.717815 0.962188 0.468258 Br\n0.217815 0.962188 0.031742 Br\n0.462188 0.468258 0.782185 Br\n0.282185 0.037812 0.531742 Br\n0.962188 0.031742 0.217815 Br\n0.031742 0.282185 0.462188 Br\n0.537812 0.968258 0.717815 Br\n0.717815 0.537812 0.968258 Br\n0.217815 0.537812 0.531742 Br\n0.531742 0.217815 0.537812 Br\n0.962188 0.468258 0.717815 Br\n0.037812 0.968258 0.782185 Br\n0.468258 0.782185 0.462188 Br\n0.468258 0.717815 0.962188 Br\n",
"nsites": 68,
"nelements": 4,
"elements": [
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"Hg",
"As",
"Br"
],
"chemical_system": "As-Br-Cd-Hg",
"density": 6.7893625771133435,
"density_atomic": 0.03317661482909765,
"volume": 2049.636478895984,
"volume_molar": 18.15176379815057,
"formula_full": "Cd4 Hg24 As16 Br24",
"formula_reduced": "CdHg6(As2Br3)2",
"formula_anonymous": "AB4C6D6",
"energy": -163.00282608,
"energy_per_atom": -2.397100383529412,
"energy_above_hull": null,
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"total_magnetization": 6.2e-06,
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"updated_at": "2021-11-28T01:34:41.511000Z",
"spacegroup": 205
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{
"id": "mp-778010",
"created_at": "2022-09-04T14:39:13.454392Z",
"structure_string": "La4 Ta8 N4 O20\n1.0\n5.527844 0.000000 0.000000\n0.005100 7.741412 0.000000\n0.079838 0.006335 11.316943\nLa Ta N O\n4 8 4 20\ndirect\n0.446079 0.252215 0.965140 La\n0.950755 0.747598 0.536569 La\n0.043649 0.252329 0.454582 La\n0.551114 0.746241 0.041375 La\n0.962519 0.004101 0.858901 Ta\n0.959819 0.497460 0.859369 Ta\n0.456502 0.003601 0.643225 Ta\n0.458283 0.495494 0.642080 Ta\n0.536195 0.007285 0.356271 Ta\n0.536141 0.504627 0.349843 Ta\n0.049899 0.503468 0.146769 Ta\n0.037012 0.993482 0.142978 Ta\n0.047132 0.249138 0.852281 N\n0.453822 0.248568 0.359563 N\n0.373552 0.555892 0.207625 N\n0.949247 0.750927 0.144486 N\n0.228911 0.964390 0.975973 O\n0.229204 0.535858 0.973325 O\n0.849278 0.750230 0.874671 O\n0.626537 0.447381 0.786397 O\n0.628128 0.051699 0.786174 O\n0.133333 0.941806 0.710795 O\n0.133583 0.557932 0.710741 O\n0.544534 0.750298 0.643497 O\n0.353027 0.249160 0.623687 O\n0.733939 0.465516 0.531393 O\n0.727821 0.033066 0.526248 O\n0.270409 0.962784 0.479020 O\n0.272374 0.536028 0.479206 O\n0.654427 0.749077 0.383677 O\n0.873403 0.443006 0.291789 O\n0.871683 0.055536 0.290435 O\n0.369929 0.944822 0.211307 O\n0.145901 0.248926 0.119915 O\n0.771717 0.464132 0.018558 O\n0.770142 0.035933 0.022133 O\n",
"nsites": 36,
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"elements": [
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"chemical_system": "La-N-O-Ta",
"density": 8.157903430601777,
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"volume": 484.2895391804949,
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"formula_full": "La4 Ta8 N4 O20",
"formula_reduced": "LaTa2NO5",
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"energy": -361.98069886,
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"spacegroup": 1
},
{
"id": "mp-1197327",
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"structure_string": "Sc4 P8 N4 O32\n1.0\n5.461757 0.000000 0.000000\n0.000000 8.369771 0.000000\n-0.272564 0.000000 17.244420\nSc P N O\n4 8 4 32\ndirect\n0.274844 0.473028 0.640188 Sc\n0.725156 0.973028 0.859812 Sc\n0.725156 0.526972 0.359812 Sc\n0.274844 0.026972 0.140188 Sc\n0.757662 0.662649 0.553899 P\n0.242338 0.162649 0.946101 P\n0.242338 0.337351 0.446101 P\n0.757662 0.837351 0.053899 P\n0.212163 0.724706 0.805644 P\n0.787837 0.224706 0.694356 P\n0.787837 0.275294 0.194356 P\n0.212163 0.775294 0.305644 P\n0.778623 0.949595 0.615992 N\n0.221377 0.449595 0.884008 N\n0.221377 0.050405 0.384008 N\n0.778623 0.550405 0.115992 N\n0.994609 0.617173 0.593067 O\n0.005391 0.117173 0.906933 O\n0.005391 0.382827 0.406933 O\n0.994609 0.882827 0.093067 O\n0.734477 0.640384 0.467688 O\n0.265523 0.140384 0.032312 O\n0.265523 0.359616 0.532312 O\n0.734477 0.859616 0.967688 O\n0.529348 0.639533 0.600103 O\n0.470652 0.139533 0.899897 O\n0.470652 0.360467 0.399897 O\n0.529348 0.860467 0.100103 O\n0.218473 0.380226 0.950492 O\n0.781527 0.880226 0.549508 O\n0.781527 0.619774 0.049508 O\n0.218473 0.119774 0.450492 O\n0.244602 0.602882 0.743051 O\n0.755398 0.102882 0.756949 O\n0.755398 0.397118 0.256949 O\n0.244602 0.897118 0.243051 O\n0.428519 0.827965 0.825395 O\n0.571481 0.327965 0.674605 O\n0.571481 0.172035 0.174605 O\n0.428519 0.672035 0.325395 O\n0.963011 0.798047 0.813724 O\n0.036989 0.298047 0.686276 O\n0.036989 0.201953 0.186276 O\n0.963011 0.701953 0.313724 O\n0.211000 0.600215 0.894456 O\n0.789000 0.100215 0.605544 O\n0.789000 0.399785 0.105544 O\n0.211000 0.899785 0.394456 O\n",
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"volume": 788.305472550071,
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"formula_full": "Sc4 P8 N4 O32",
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{
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"created_at": "2022-09-04T14:39:08.304464Z",
"structure_string": "Na2 Nb2 W2 O12\n1.0\n-3.706321 3.719976 5.252197\n3.706321 -3.719976 5.252197\n3.706321 3.719976 -5.252197\nNa Nb W O\n2 2 2 12\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.500000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.317053 0.065558 0.624368 O\n0.317053 0.692685 0.251495 O\n0.306544 0.056544 0.250000 O\n0.941190 0.692685 0.875632 O\n0.941190 0.065558 0.248505 O\n0.928965 0.678965 0.250000 O\n0.682947 0.934442 0.375632 O\n0.682947 0.307315 0.748505 O\n0.693456 0.943456 0.750000 O\n0.058810 0.307315 0.124368 O\n0.058810 0.934442 0.751495 O\n0.071035 0.321035 0.750000 O\n",
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"formula_full": "Na2 Nb2 W2 O12",
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"updated_at": "2021-11-28T01:34:28.269000Z",
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{
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},
{
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}