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{
"id": "mp-1104860",
"created_at": "2022-09-04T14:48:18.157087Z",
"structure_string": "Al4 Zn2 Se8\n1.0\n0.000000 5.348529 5.348529\n5.348529 0.000000 5.348529\n5.348529 5.348529 0.000000\nAl Zn Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.846952 0.384349 0.384349 Se\n0.384349 0.846952 0.384349 Se\n0.384349 0.384349 0.846952 Se\n0.384349 0.384349 0.384349 Se\n0.403048 0.865651 0.865651 Se\n0.865651 0.403048 0.865651 Se\n0.865651 0.865651 0.403048 Se\n0.865651 0.865651 0.865651 Se\n",
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{
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"structure_string": "K4 Ag4 Ge2 S8\n1.0\n0.000000 6.813274 10.660459\n3.210489 0.000000 10.660459\n3.210489 6.813274 0.000000\nK Ag Ge S\n4 4 2 8\ndirect\n0.312903 0.312903 0.687097 K\n0.687097 0.687097 0.312903 K\n0.562903 0.562903 0.937097 K\n0.937097 0.937097 0.562903 K\n0.175234 0.175234 0.324766 Ag\n0.925234 0.925234 0.074766 Ag\n0.074766 0.074766 0.925234 Ag\n0.324766 0.324766 0.175234 Ag\n0.500000 0.500000 0.500000 Ge\n0.750000 0.750000 0.750000 Ge\n0.902011 0.719288 0.395680 S\n0.983022 0.395680 0.719288 S\n0.530712 0.347989 0.266978 S\n0.395680 0.983022 0.902011 S\n0.266978 0.854320 0.530712 S\n0.719288 0.902011 0.983022 S\n0.854320 0.266978 0.347989 S\n0.347989 0.530712 0.854320 S\n",
"nsites": 18,
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"formula_full": "K4 Ag4 Ge2 S8",
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"updated_at": "2021-11-28T01:40:09.226000Z",
"spacegroup": 70
},
{
"id": "mp-556695",
"created_at": "2022-09-04T14:48:21.744969Z",
"structure_string": "Na4 Sr4 B4 O12\n1.0\n9.337404 0.000000 0.000000\n0.000000 5.393265 0.000000\n0.000000 1.090999 6.030001\nNa Sr B O\n4 4 4 12\ndirect\n0.758834 0.743461 0.035158 Na\n0.258834 0.256539 0.464842 Na\n0.241166 0.256539 0.964842 Na\n0.741166 0.743461 0.535158 Na\n0.587055 0.246658 0.784870 Sr\n0.087055 0.753342 0.715130 Sr\n0.412945 0.753342 0.215130 Sr\n0.912945 0.246658 0.284870 Sr\n0.079745 0.753939 0.237142 B\n0.420255 0.753939 0.737142 B\n0.579745 0.246061 0.262858 B\n0.920255 0.246061 0.762858 B\n0.060614 0.276170 0.686991 O\n0.344804 0.962920 0.780153 O\n0.939386 0.723830 0.313009 O\n0.855045 0.423331 0.869098 O\n0.355045 0.576669 0.630902 O\n0.644955 0.423331 0.369098 O\n0.144955 0.576669 0.130902 O\n0.439386 0.276170 0.186991 O\n0.655196 0.037080 0.219847 O\n0.844804 0.037080 0.719847 O\n0.155196 0.962920 0.280153 O\n0.560614 0.723830 0.813009 O\n",
"nsites": 24,
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"formula_full": "Na4 Sr4 B4 O12",
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"spacegroup": 14
},
{
"id": "mp-28969",
"created_at": "2022-09-04T14:48:15.231333Z",
"structure_string": "Pr4 N2 Cl6\n1.0\n-3.109687 3.459957 6.862422\n3.109687 -3.459957 6.862422\n3.109687 3.459957 -6.862422\nPr N Cl\n4 2 6\ndirect\n0.082676 0.907022 0.175654 Pr\n0.917324 0.092978 0.824346 Pr\n0.268632 0.592978 0.675654 Pr\n0.731368 0.407022 0.324346 Pr\n0.000000 0.750000 0.750000 N\n0.000000 0.250000 0.250000 N\n0.377560 0.203135 0.174426 Cl\n0.622440 0.796865 0.825574 Cl\n0.500000 0.250000 0.750000 Cl\n0.500000 0.750000 0.250000 Cl\n0.028709 0.703135 0.325574 Cl\n0.971291 0.296865 0.674426 Cl\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.5224716251426225,
"density_atomic": 0.04063090109049405,
"volume": 295.3417147523589,
"volume_molar": 14.821578154487282,
"formula_full": "Pr4 N2 Cl6",
"formula_reduced": "Pr2NCl3",
"formula_anonymous": "AB2C3",
"energy": -76.15917881,
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"updated_at": "2021-11-28T01:40:07.909000Z",
"spacegroup": 72
},
{
"id": "mp-20731",
"created_at": "2022-09-04T14:48:15.234257Z",
"structure_string": "In2 Hg1 Se4\n1.0\n-3.003539 3.003539 5.916395\n3.003539 -3.003539 5.916395\n3.003539 3.003539 -5.916395\nIn Hg Se\n2 1 4\ndirect\n0.250000 0.750000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Hg\n0.099107 0.586526 0.961352 Se\n0.862246 0.900893 0.487419 Se\n0.413474 0.374827 0.512581 Se\n0.625173 0.137754 0.038648 Se\n",
"nsites": 7,
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"elements": [
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"Hg",
"Se"
],
"chemical_system": "Hg-In-Se",
"density": 5.802867342173684,
"density_atomic": 0.03278795545002379,
"volume": 213.49303132577367,
"volume_molar": 18.36692979889855,
"formula_full": "In2 Hg1 Se4",
"formula_reduced": "In2HgSe4",
"formula_anonymous": "AB2C4",
"energy": -24.86426638,
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"updated_at": "2021-11-28T01:38:41.158000Z",
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},
{
"id": "mp-2406",
"created_at": "2022-09-04T14:48:15.237332Z",
"structure_string": "Mg20 Pd8\n1.0\n4.403402 -7.626916 0.000000\n4.403402 7.626916 0.000000\n0.000000 0.000000 8.055814\nMg Pd\n20 8\ndirect\n0.192582 0.807418 0.438367 Mg\n0.192582 0.385165 0.438367 Mg\n0.614835 0.807418 0.438367 Mg\n0.807418 0.192582 0.561633 Mg\n0.807418 0.614835 0.561633 Mg\n0.385165 0.192582 0.561633 Mg\n0.807418 0.192582 0.938367 Mg\n0.807418 0.614835 0.938367 Mg\n0.385165 0.192582 0.938367 Mg\n0.192582 0.807418 0.061633 Mg\n0.192582 0.385165 0.061633 Mg\n0.614835 0.807418 0.061633 Mg\n0.536100 0.463900 0.250000 Mg\n0.536100 0.072200 0.250000 Mg\n0.927800 0.463900 0.250000 Mg\n0.463900 0.536100 0.750000 Mg\n0.463900 0.927800 0.750000 Mg\n0.072200 0.536100 0.750000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.876182 0.123818 0.250000 Pd\n0.876182 0.752364 0.250000 Pd\n0.247636 0.123818 0.250000 Pd\n0.123818 0.876182 0.750000 Pd\n0.123818 0.247636 0.750000 Pd\n0.752364 0.876182 0.750000 Pd\n0.333333 0.666667 0.250000 Pd\n0.666667 0.333333 0.750000 Pd\n",
"nsites": 28,
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"elements": [
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"Pd"
],
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"density": 4.104433042220919,
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"formula_full": "Mg20 Pd8",
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"formula_anonymous": "A2B5",
"energy": -86.66464843,
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"spacegroup": 194
},
{
"id": "mp-1103346",
"created_at": "2022-09-04T14:48:15.240404Z",
"structure_string": "Nb4 Ge4 Pt4\n1.0\n3.974875 0.000000 0.000000\n0.000000 6.518214 0.000000\n0.000000 0.000000 7.574302\nNb Ge Pt\n4 4 4\ndirect\n0.250000 0.027914 0.328358 Nb\n0.250000 0.527914 0.171642 Nb\n0.750000 0.972086 0.671642 Nb\n0.750000 0.472086 0.828358 Nb\n0.250000 0.262158 0.623937 Ge\n0.250000 0.762158 0.876063 Ge\n0.750000 0.737842 0.376063 Ge\n0.750000 0.237842 0.123937 Ge\n0.250000 0.153336 0.936130 Pt\n0.250000 0.653336 0.563870 Pt\n0.750000 0.846664 0.063870 Pt\n0.750000 0.346664 0.436130 Pt\n",
"nsites": 12,
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],
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"density": 12.206093452190762,
"density_atomic": 0.06114860283613057,
"volume": 196.24324094792922,
"volume_molar": 9.848370168225212,
"formula_full": "Nb4 Ge4 Pt4",
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"updated_at": "2021-11-28T01:40:03.822000Z",
"spacegroup": 62
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{
"id": "mp-30765",
"created_at": "2022-09-04T14:48:20.880564Z",
"structure_string": "Li1 Pt7\n1.0\n0.000000 3.934341 3.934341\n3.934341 0.000000 3.934341\n3.934341 3.934341 0.000000\nLi Pt\n1 7\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n",
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"elements": [
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"density": 18.712190711999263,
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"updated_at": "2021-11-28T01:39:26.998000Z",
"spacegroup": 225
},
{
"id": "mp-558184",
"created_at": "2022-09-04T14:48:15.263768Z",
"structure_string": "Ba16 Ge32 O80\n1.0\n13.269719 0.000000 0.000000\n0.000000 9.695599 0.000000\n0.000000 0.946841 13.373131\nBa Ge O\n16 32 80\ndirect\n0.753660 0.878792 0.366025 Ba\n0.990396 0.387824 0.131624 Ba\n0.490396 0.612176 0.368376 Ba\n0.486089 0.387013 0.132948 Ba\n0.247546 0.862616 0.384334 Ba\n0.246340 0.121208 0.633975 Ba\n0.752454 0.137384 0.615666 Ba\n0.513911 0.612987 0.867052 Ba\n0.747546 0.137384 0.115666 Ba\n0.013911 0.387013 0.632948 Ba\n0.009604 0.612176 0.868376 Ba\n0.509604 0.387824 0.631624 Ba\n0.746340 0.878792 0.866025 Ba\n0.252454 0.862616 0.884334 Ba\n0.253660 0.121208 0.133975 Ba\n0.986089 0.612987 0.367052 Ba\n0.500184 0.012487 0.761391 Ge\n0.393549 0.749810 0.613373 Ge\n0.367898 0.240708 0.879628 Ge\n0.632102 0.759292 0.120372 Ge\n0.131115 0.240240 0.908597 Ge\n0.254571 0.474300 0.516858 Ge\n0.867898 0.759292 0.620372 Ge\n0.893549 0.250190 0.886627 Ge\n0.348482 0.735469 0.108399 Ge\n0.132102 0.240708 0.379628 Ge\n0.726565 0.480614 0.239477 Ge\n0.151518 0.735469 0.608399 Ge\n0.745429 0.525700 0.483142 Ge\n0.848482 0.264531 0.391601 Ge\n0.000000 0.000000 0.000000 Ge\n0.499816 0.987513 0.238609 Ge\n0.226565 0.519386 0.260523 Ge\n0.754571 0.525700 0.983142 Ge\n0.651518 0.264531 0.891601 Ge\n0.000184 0.987513 0.738609 Ge\n0.868885 0.759760 0.091403 Ge\n0.999816 0.012487 0.261391 Ge\n0.000000 0.000000 0.500000 Ge\n0.500000 0.000000 0.500000 Ge\n0.773435 0.480614 0.739477 Ge\n0.368885 0.240240 0.408597 Ge\n0.245429 0.474300 0.016858 Ge\n0.273435 0.519386 0.760523 Ge\n0.631115 0.759760 0.591403 Ge\n0.500000 0.000000 0.000000 Ge\n0.606451 0.250190 0.386627 Ge\n0.106451 0.749810 0.113373 Ge\n0.350458 0.327637 0.518399 O\n0.649542 0.672363 0.481601 O\n0.052495 0.822760 0.987555 O\n0.652971 0.385584 0.989481 O\n0.632156 0.413459 0.446737 O\n0.289661 0.518653 0.379649 O\n0.650715 0.665372 0.005603 O\n0.507487 0.102504 0.127743 O\n0.971880 0.688649 0.162107 O\n0.857381 0.362173 0.278395 O\n0.850458 0.672363 0.981601 O\n0.262493 0.219468 0.331815 O\n0.125412 0.067589 0.963730 O\n0.232824 0.417742 0.658585 O\n0.058559 0.945443 0.150146 O\n0.040912 0.827112 0.570881 O\n0.367844 0.586541 0.553263 O\n0.459088 0.827112 0.070881 O\n0.736655 0.162792 0.411884 O\n0.762493 0.780532 0.168185 O\n0.415660 0.156852 0.764455 O\n0.552495 0.177240 0.512445 O\n0.732824 0.582258 0.841415 O\n0.263345 0.837208 0.588116 O\n0.847752 0.318467 0.756354 O\n0.447505 0.822760 0.487555 O\n0.152248 0.681533 0.243646 O\n0.584340 0.843148 0.235545 O\n0.870490 0.931662 0.535128 O\n0.084340 0.156852 0.264455 O\n0.625412 0.932411 0.536270 O\n0.149542 0.327637 0.018399 O\n0.847029 0.385584 0.489481 O\n0.028120 0.311351 0.837893 O\n0.142619 0.637827 0.721605 O\n0.374588 0.067589 0.463730 O\n0.789661 0.481347 0.120351 O\n0.737507 0.780532 0.668185 O\n0.540912 0.172888 0.929119 O\n0.007487 0.897496 0.372257 O\n0.941441 0.054557 0.849854 O\n0.347752 0.681533 0.743646 O\n0.629510 0.931662 0.035128 O\n0.349285 0.334628 0.994397 O\n0.767176 0.582258 0.341415 O\n0.236655 0.837208 0.088116 O\n0.992513 0.102504 0.627743 O\n0.528120 0.688649 0.662107 O\n0.915660 0.843148 0.735545 O\n0.441441 0.945443 0.650146 O\n0.710339 0.481347 0.620351 O\n0.492513 0.897496 0.872257 O\n0.237507 0.219468 0.831815 O\n0.849285 0.665372 0.505603 O\n0.867844 0.413459 0.946737 O\n0.471880 0.311351 0.337893 O\n0.210339 0.518653 0.879649 O\n0.152971 0.614416 0.510519 O\n0.347029 0.614416 0.010519 O\n0.642619 0.362173 0.778395 O\n0.874588 0.932411 0.036270 O\n0.652248 0.318467 0.256354 O\n0.357381 0.637827 0.221605 O\n0.558559 0.054557 0.349854 O\n0.626118 0.051948 0.745346 O\n0.370490 0.068338 0.964872 O\n0.947505 0.177240 0.012445 O\n0.889448 0.585907 0.697255 O\n0.267176 0.417742 0.158585 O\n0.110552 0.414093 0.302745 O\n0.389448 0.414093 0.802745 O\n0.126118 0.948052 0.754654 O\n0.129510 0.068338 0.464872 O\n0.959088 0.172888 0.429119 O\n0.610552 0.585907 0.197255 O\n0.873882 0.051948 0.245346 O\n0.763345 0.162792 0.911884 O\n0.373882 0.948052 0.254654 O\n0.150715 0.334628 0.494397 O\n0.132156 0.586541 0.053263 O\n",
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"elements": [
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