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{
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{
"id": "mp-753965",
"created_at": "2022-09-04T14:45:18.779943Z",
"structure_string": "Li6 Mn4 Si4 O16\n1.0\n-0.078838 -5.504642 5.150994\n6.349859 0.049492 5.103199\n0.097439 5.397450 5.035324\nLi Mn Si O\n6 4 4 16\ndirect\n0.781001 0.253828 0.445985 Li\n0.281064 0.253751 0.946164 Li\n0.530986 0.753742 0.199292 Li\n0.031133 0.753615 0.699460 Li\n0.967530 0.747012 0.294393 Li\n0.467421 0.747075 0.794375 Li\n0.571549 0.007625 0.392558 Mn\n0.923292 0.489610 0.098386 Mn\n0.071794 0.007792 0.892080 Mn\n0.423477 0.489645 0.598475 Mn\n0.667684 0.993802 0.831978 Si\n0.167514 0.993561 0.332205 Si\n0.328432 0.508010 0.173764 Si\n0.828503 0.507930 0.673807 Si\n0.857370 0.974232 0.985816 O\n0.357315 0.974095 0.485822 O\n0.246704 0.001559 0.123103 O\n0.747231 0.001853 0.623005 O\n0.953977 0.199958 0.275317 O\n0.454036 0.200093 0.775210 O\n0.932072 0.290662 0.659090 O\n0.432188 0.290467 0.159573 O\n0.132752 0.521310 0.257663 O\n0.633082 0.520909 0.758330 O\n0.505016 0.501234 0.325184 O\n0.005047 0.501175 0.825212 O\n0.743461 0.727888 0.431138 O\n0.243519 0.727879 0.931055 O\n0.650049 0.780097 0.967033 O\n0.150156 0.779729 0.467501 O\n",
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"volume_molar": 7.064640057491549,
"formula_full": "Li6 Mn4 Si4 O16",
"formula_reduced": "Li3Mn2(SiO4)2",
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"updated_at": "2021-11-28T01:37:00.866000Z",
"spacegroup": 1
},
{
"id": "mp-1235084",
"created_at": "2022-09-04T14:45:18.836047Z",
"structure_string": "Ba2 Li1 Tb1 Sn1 O6\n1.0\n4.243700 -0.000652 4.244689\n-4.563591 4.564259 0.318917\n-4.563591 0.318917 4.564259\nBa Li Tb Sn O\n2 1 1 1 6\ndirect\n0.711252 0.420134 0.708883 Ba\n0.239599 0.477246 0.237647 Ba\n0.872211 0.742568 0.870357 Li\n0.021529 0.041641 0.020112 Tb\n0.502334 0.003638 0.501304 Sn\n0.265534 0.020741 0.266496 O\n0.749744 0.003640 0.747374 O\n0.265534 0.532029 0.755207 O\n0.749744 0.497117 0.253896 O\n0.255863 0.004012 0.748149 O\n0.752073 0.017649 0.265576 O\n",
"nsites": 11,
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"elements": [
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],
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"density": 6.392687806172207,
"density_atomic": 0.06463019465931366,
"volume": 170.19908508684682,
"volume_molar": 9.317844069238259,
"formula_full": "Ba2 Li1 Tb1 Sn1 O6",
"formula_reduced": "Ba2LiTbSnO6",
"formula_anonymous": "ABCD2E6",
"energy": -74.61824455,
"energy_per_atom": -6.783476777272727,
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"updated_at": "2021-11-28T01:37:04.056000Z",
"spacegroup": 160
},
{
"id": "mp-1208725",
"created_at": "2022-09-04T14:45:16.597308Z",
"structure_string": "Sr6 Fe4 Ag4 S4 O10\n1.0\n-4.009532 4.009551 0.000839\n-4.009455 -4.009473 -0.000010\n-2.006198 2.006241 13.839556\nSr Fe Ag S O\n6 4 4 4 10\ndirect\n0.500001 0.999999 0.999997 Sr\n0.000003 0.500003 0.999999 Sr\n0.135208 0.500004 0.729727 Sr\n0.635225 0.000001 0.729728 Sr\n0.364783 0.999996 0.270272 Sr\n0.864791 0.500002 0.270271 Sr\n0.430942 0.499990 0.137740 Fe\n0.069050 0.000002 0.862257 Fe\n0.930959 0.999988 0.137703 Fe\n0.569011 0.500010 0.862311 Fe\n0.500005 0.249986 0.499998 Ag\n0.000001 0.749986 0.499999 Ag\n0.000000 0.250018 0.499998 Ag\n0.500006 0.750016 0.499998 Ag\n0.315427 0.499998 0.369641 S\n0.815430 0.999994 0.369653 S\n0.184578 0.000002 0.630351 S\n0.684583 0.500003 0.630341 S\n0.499973 0.500001 0.000052 O\n0.000022 0.999999 0.999964 O\n0.671935 0.250027 0.155981 O\n0.171929 0.750039 0.155978 O\n0.828062 0.249981 0.844020 O\n0.328071 0.749964 0.844022 O\n0.171930 0.249958 0.155978 O\n0.671933 0.749967 0.155979 O\n0.328076 0.250034 0.844022 O\n0.828066 0.750034 0.844023 O\n",
"nsites": 28,
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],
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"density": 5.481503238874676,
"density_atomic": 0.0629271439345056,
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"volume_molar": 9.570020794631688,
"formula_full": "Sr6 Fe4 Ag4 S4 O10",
"formula_reduced": "Sr3Fe2Ag2S2O5",
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"energy": -175.83610854,
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"updated_at": "2021-11-28T01:36:54.388000Z",
"spacegroup": 139
},
{
"id": "mp-1523291",
"created_at": "2022-09-04T14:45:17.983597Z",
"structure_string": "K1 La1 Sm1 Sb1 O6\n1.0\n0.000000 -4.241661 -4.241661\n4.241661 0.000000 -4.241661\n4.241661 -4.241661 0.000000\nK La Sm Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Sm\n-0.000000 -0.000000 -0.000000 Sb\n0.765604 0.234396 0.234396 O\n0.234396 0.765604 0.765604 O\n0.765604 0.234396 0.765604 O\n0.234396 0.765604 0.234396 O\n0.765604 0.765604 0.234396 O\n0.234396 0.234396 0.765604 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.941545814602756,
"density_atomic": 0.06551822694974212,
"volume": 152.62928295771533,
"volume_molar": 9.19155026069231,
"formula_full": "K1 La1 Sm1 Sb1 O6",
"formula_reduced": "KLaSmSbO6",
"formula_anonymous": "ABCDE6",
"energy": -72.76662844,
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"updated_at": "2021-11-28T01:36:59.796000Z",
"spacegroup": 216
},
{
"id": "mp-1518975",
"created_at": "2022-09-04T14:45:16.590421Z",
"structure_string": "Ba1 Sr1 Pr1 Bi1 O6\n1.0\n0.000000 -4.427823 -4.427823\n4.427823 -0.000000 -4.427823\n4.427823 -4.427823 -0.000000\nBa Sr Pr Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Pr\n-0.000000 -0.000000 -0.000000 Bi\n0.760986 0.239014 0.239014 O\n0.239014 0.760986 0.760986 O\n0.760986 0.239014 0.760986 O\n0.239014 0.760986 0.239014 O\n0.760986 0.760986 0.239014 O\n0.239014 0.239014 0.760986 O\n",
"nsites": 10,
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"elements": [
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"Pr",
"Bi",
"O"
],
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"density": 6.415961678422835,
"density_atomic": 0.05759691849805279,
"volume": 173.6203995069298,
"volume_molar": 10.455664846381659,
"formula_full": "Ba1 Sr1 Pr1 Bi1 O6",
"formula_reduced": "BaSrPrBiO6",
"formula_anonymous": "ABCDE6",
"energy": -68.69336254,
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"updated_at": "2021-11-28T01:36:56.528000Z",
"spacegroup": 216
},
{
"id": "mp-1030522",
"created_at": "2022-09-04T14:45:17.901616Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n1.643368 -2.846397 0.000000\n1.643368 2.846397 0.000000\n0.000000 0.000000 37.364978\nMo W Se S\n2 2 6 2\ndirect\n0.000000 0.000000 0.093908 Mo\n0.000000 0.000000 0.469652 Mo\n0.333333 0.666667 0.281788 W\n0.333333 0.666667 0.657537 W\n0.000000 0.000000 0.327209 Se\n0.333333 0.666667 0.048785 Se\n0.333333 0.666667 0.424545 Se\n0.333333 0.666667 0.139048 Se\n0.333333 0.666667 0.514804 Se\n0.000000 0.000000 0.236396 Se\n0.000000 0.000000 0.698792 S\n0.000000 0.000000 0.616284 S\n",
"nsites": 12,
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"elements": [
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"W",
"Se",
"S"
],
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"density_atomic": 0.034328610132775376,
"volume": 349.5626520732033,
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"formula_full": "Mo2 W2 Se6 S2",
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"energy": -88.72315642999999,
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"spacegroup": 156
},
{
"id": "mp-1202794",
"created_at": "2022-09-04T14:45:16.684635Z",
"structure_string": "Si20 H114 C38\n1.0\n5.508112 8.459450 0.000000\n-5.508112 8.459450 0.000000\n0.000000 6.584995 21.896969\nSi H C\n20 114 38\ndirect\n0.071855 0.931195 0.552790 Si\n0.068805 0.928145 0.447210 Si\n0.941279 0.810369 0.638681 Si\n0.189631 0.058721 0.361319 Si\n0.035548 0.791800 0.728600 Si\n0.208200 0.964452 0.271400 Si\n0.878830 0.769297 0.823990 Si\n0.230703 0.121170 0.176010 Si\n0.654070 0.974545 0.834800 Si\n0.025455 0.345930 0.165200 Si\n0.587285 0.087121 0.736756 Si\n0.912879 0.412715 0.263244 Si\n0.679537 0.926643 0.662913 Si\n0.073357 0.320463 0.337087 Si\n0.995179 0.569165 0.620529 Si\n0.430835 0.004821 0.379471 Si\n0.669081 0.147976 0.885548 Si\n0.852024 0.330919 0.114452 Si\n0.466351 0.895306 0.898805 Si\n0.104694 0.533649 0.101195 Si\n0.278544 0.853766 0.611591 H\n0.146234 0.721456 0.388409 H\n0.320409 0.727626 0.561607 H\n0.272374 0.679591 0.438393 H\n0.337140 0.900938 0.532564 H\n0.099062 0.662860 0.467436 H\n0.077306 0.183295 0.528719 H\n0.816705 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H\n0.841957 0.474471 0.712279 H\n0.525529 0.158043 0.287721 H\n0.984885 0.331023 0.676840 H\n0.668977 0.015115 0.323160 H\n0.518154 0.383855 0.825770 H\n0.616145 0.481846 0.174230 H\n0.404713 0.320912 0.888879 H\n0.679088 0.595287 0.111121 H\n0.517678 0.405504 0.900574 H\n0.594496 0.482322 0.099426 H\n0.943046 0.083976 0.865560 H\n0.916024 0.056954 0.134440 H\n0.857745 0.236919 0.811972 H\n0.763081 0.142255 0.188028 H\n0.845543 0.259104 0.887988 H\n0.740896 0.154457 0.112012 H\n0.675208 0.163599 0.990882 H\n0.836401 0.324792 0.009118 H\n0.545348 0.084994 0.992486 H\n0.915006 0.454652 0.007514 H\n0.735826 0.975867 0.983918 H\n0.024133 0.264174 0.016082 H\n0.323993 0.747010 0.895881 H\n0.252990 0.676007 0.104119 H\n0.353247 0.849191 0.822334 H\n0.150809 0.646753 0.177666 H\n0.496449 0.686852 0.847928 H\n0.313148 0.503551 0.152072 H\n0.612406 0.666023 0.963064 H\n0.333977 0.387594 0.036936 H\n0.577305 0.822590 0.995435 H\n0.177410 0.422695 0.004565 H\n0.435295 0.755645 0.002835 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C\n0.512582 0.330971 0.873790 C\n0.669029 0.487418 0.126210 C\n0.845512 0.184407 0.859866 C\n0.815593 0.154488 0.140134 C\n0.654753 0.085425 0.971089 C\n0.914575 0.345247 0.028911 C\n0.405276 0.784640 0.862362 C\n0.215360 0.594724 0.137638 C\n0.530240 0.774054 0.971634 C\n0.225946 0.469760 0.028366 C\n0.294669 0.054914 0.922193 C\n0.945086 0.705331 0.077807 C\n",
"nsites": 172,
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"elements": [
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"formula_full": "Si20 H114 C38",
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{
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},
{
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},
{
"id": "mp-18050",
"created_at": "2022-09-04T14:45:42.668769Z",
"structure_string": "Li12 Mo6 O24\n1.0\n5.321931 -7.304235 0.000000\n5.321931 7.304235 0.000000\n-4.702971 0.000000 7.717309\nLi Mo O\n12 6 24\ndirect\n0.628711 0.223929 0.393442 Li\n0.933024 0.702565 0.107599 Li\n0.066976 0.297435 0.892401 Li\n0.393442 0.628711 0.223929 Li\n0.107599 0.933024 0.702565 Li\n0.702565 0.107599 0.933024 Li\n0.606558 0.371289 0.776071 Li\n0.223929 0.393442 0.628711 Li\n0.297435 0.892401 0.066976 Li\n0.776071 0.606558 0.371289 Li\n0.892401 0.066976 0.297435 Li\n0.371289 0.776071 0.606558 Li\n0.964085 0.555300 0.732319 Mo\n0.035915 0.444700 0.267681 Mo\n0.555300 0.732319 0.964085 Mo\n0.267681 0.035915 0.444700 Mo\n0.732319 0.964085 0.555300 Mo\n0.444700 0.267681 0.035915 Mo\n0.810443 0.471814 0.510109 O\n0.816977 0.116479 0.777701 O\n0.510109 0.810443 0.471814 O\n0.459978 0.138574 0.151648 O\n0.848352 0.540022 0.861426 O\n0.861426 0.848352 0.540022 O\n0.222299 0.183023 0.883521 O\n0.489891 0.189557 0.528186 O\n0.777701 0.816977 0.116479 O\n0.250690 0.921190 0.574017 O\n0.883521 0.222299 0.183023 O\n0.116479 0.777701 0.816977 O\n0.471814 0.510109 0.810443 O\n0.189557 0.528186 0.489891 O\n0.138574 0.151648 0.459978 O\n0.183023 0.883521 0.222299 O\n0.921190 0.574017 0.250690 O\n0.528186 0.489891 0.189557 O\n0.540022 0.861426 0.848352 O\n0.749310 0.078810 0.425983 O\n0.151648 0.459978 0.138574 O\n0.425983 0.749310 0.078810 O\n0.574017 0.250690 0.921190 O\n0.078810 0.425983 0.749310 O\n",
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{
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}
]
}