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{
"id": "mp-1022195",
"created_at": "2022-09-04T14:47:05.549003Z",
"structure_string": "Mg12 Fe2 W2\n1.0\n4.848445 0.000000 0.000000\n0.000000 5.820471 0.000000\n0.000000 0.000000 10.662316\nMg Fe W\n12 2 2\ndirect\n0.500000 0.250485 0.422313 Mg\n0.500000 0.749515 0.422313 Mg\n0.000000 0.745891 0.087063 Mg\n0.000000 0.254109 0.087063 Mg\n0.000000 0.000000 0.317144 Mg\n0.000000 0.500000 0.321285 Mg\n0.500000 0.750485 0.922313 Mg\n0.500000 0.249515 0.922313 Mg\n0.000000 0.245891 0.587063 Mg\n0.000000 0.754109 0.587063 Mg\n0.000000 0.500000 0.817144 Mg\n0.000000 0.000000 0.821285 Mg\n0.500000 0.000000 0.169003 Fe\n0.500000 0.500000 0.669003 Fe\n0.500000 0.500000 0.173812 W\n0.500000 0.000000 0.673812 W\n",
"nsites": 16,
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"density": 4.255084814225103,
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"volume": 300.8930473583895,
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"formula_full": "Mg12 Fe2 W2",
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"spacegroup": 38
},
{
"id": "mp-541998",
"created_at": "2022-09-04T14:47:06.777656Z",
"structure_string": "K12 Fe8 Se16\n1.0\n7.583272 0.000000 0.000000\n0.000000 11.200500 0.000000\n0.000000 0.000000 12.283984\nK Fe Se\n12 8 16\ndirect\n0.083473 0.250000 0.762730 K\n0.583473 0.250000 0.737270 K\n0.916527 0.750000 0.237270 K\n0.416527 0.750000 0.262730 K\n0.070421 0.427553 0.137083 K\n0.570421 0.072447 0.362917 K\n0.929579 0.927553 0.862917 K\n0.429579 0.572447 0.637083 K\n0.929579 0.572447 0.862917 K\n0.429579 0.927553 0.637083 K\n0.070421 0.072447 0.137083 K\n0.570421 0.427553 0.362917 K\n0.050674 0.367341 0.470519 Fe\n0.550674 0.132659 0.029481 Fe\n0.949326 0.867341 0.529481 Fe\n0.449326 0.632659 0.970519 Fe\n0.949326 0.632659 0.529481 Fe\n0.449326 0.867341 0.970519 Fe\n0.050674 0.132659 0.470519 Fe\n0.550674 0.367341 0.029481 Fe\n0.154009 0.554778 0.391526 Se\n0.654009 0.945222 0.108474 Se\n0.845991 0.054778 0.608474 Se\n0.345991 0.445222 0.891526 Se\n0.845991 0.445222 0.608474 Se\n0.345991 0.054778 0.891526 Se\n0.154009 0.945222 0.391526 Se\n0.654009 0.554778 0.108474 Se\n0.301053 0.250000 0.534074 Se\n0.801053 0.250000 0.965926 Se\n0.698947 0.750000 0.465926 Se\n0.198947 0.750000 0.034074 Se\n0.408353 0.250000 0.167165 Se\n0.908353 0.250000 0.332835 Se\n0.591647 0.750000 0.832835 Se\n0.091647 0.750000 0.667165 Se\n",
"nsites": 36,
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"elements": [
"K",
"Fe",
"Se"
],
"chemical_system": "Fe-K-Se",
"density": 3.46842853390667,
"density_atomic": 0.034503981681021124,
"volume": 1043.3578458512154,
"volume_molar": 17.45346614101778,
"formula_full": "K12 Fe8 Se16",
"formula_reduced": "K3(FeSe2)2",
"formula_anonymous": "A2B3C4",
"energy": -171.73567557999996,
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"updated_at": "2021-11-28T01:37:55.409000Z",
"spacegroup": 62
},
{
"id": "mp-1185549",
"created_at": "2022-09-04T14:47:10.628133Z",
"structure_string": "Mg149 Br1\n1.0\n13.776647 -7.953955 0.000000\n-0.000000 15.907910 -0.000000\n0.000000 0.000000 15.604007\nMg Br\n149 1\ndirect\n0.204402 0.001018 -0.000000 Mg\n0.796616 0.001018 -0.000000 Mg\n0.400832 0.200416 -0.000000 Mg\n0.799584 0.200416 -0.000000 Mg\n0.600459 0.200920 -0.000000 Mg\n0.204402 0.203384 -0.000000 Mg\n0.998982 0.203384 -0.000000 Mg\n0.600459 0.399540 -0.000000 Mg\n0.799080 0.399541 -0.000000 Mg\n0.200003 0.400005 -0.000000 Mg\n0.401200 0.401680 -0.000000 Mg\n0.000480 0.401680 -0.000000 Mg\n0.598320 0.598800 -0.000000 Mg\n0.000480 0.598800 -0.000000 Mg\n0.799584 0.599168 -0.000000 Mg\n0.201000 0.600499 -0.000000 Mg\n0.399500 0.600499 -0.000000 Mg\n0.796616 0.795598 -0.000000 Mg\n0.998982 0.795598 -0.000000 Mg\n0.399500 0.799000 -0.000000 Mg\n0.599995 0.799997 -0.000000 Mg\n0.200003 0.799997 -0.000000 Mg\n0.598320 0.999521 -0.000000 Mg\n0.401200 0.999521 -0.000000 Mg\n0.666667 0.333333 0.166060 Mg\n0.466406 0.133354 0.166247 Mg\n0.666949 0.133354 0.166247 Mg\n0.466406 0.333051 0.166247 Mg\n0.866647 0.333051 0.166247 Mg\n0.666949 0.533594 0.166247 Mg\n0.866647 0.533594 0.166247 Mg\n0.266595 0.533190 0.166416 Mg\n0.466810 0.733405 0.166416 Mg\n0.266595 0.733405 0.166416 Mg\n0.266687 0.333332 0.166598 Mg\n0.066645 0.333332 0.166598 Mg\n0.666668 0.733313 0.166598 Mg\n0.066645 0.733313 0.166598 Mg\n0.666668 0.933355 0.166598 Mg\n0.266687 0.933355 0.166598 Mg\n0.867038 0.132962 0.166964 Mg\n0.265925 0.132962 0.166964 Mg\n0.867038 0.734075 0.166964 Mg\n0.466485 0.533515 0.166889 Mg\n0.067030 0.533515 0.166889 Mg\n0.466485 0.932970 0.166889 Mg\n0.067506 0.135012 0.170011 Mg\n0.864988 0.932494 0.170011 Mg\n0.067506 0.932494 0.170011 Mg\n0.000000 0.000000 0.332147 Mg\n0.800035 0.199965 0.332779 Mg\n0.399931 0.199965 0.332779 Mg\n0.800035 0.600070 0.332779 Mg\n0.600156 0.200312 0.332895 Mg\n0.799688 0.399844 0.332895 Mg\n0.600156 0.399844 0.332895 Mg\n0.199920 0.399839 0.332844 Mg\n0.199920 0.800080 0.332844 Mg\n0.600160 0.800080 0.332844 Mg\n0.200198 0.600099 0.333135 Mg\n0.399901 0.600099 0.333135 Mg\n0.399901 0.799802 0.333135 Mg\n0.400272 0.000011 0.333489 Mg\n0.599739 0.000011 0.333489 Mg\n0.400272 0.400261 0.333489 Mg\n-0.000010 0.400261 0.333489 Mg\n-0.000010 0.599729 0.333489 Mg\n0.599739 0.599729 0.333489 Mg\n0.799489 0.000081 0.334499 Mg\n0.200593 0.000081 0.334499 Mg\n0.200593 0.200511 0.334499 Mg\n0.999919 0.200511 0.334499 Mg\n0.799489 0.799407 0.334499 Mg\n0.999919 0.799407 0.334499 Mg\n0.066526 0.133052 0.500000 Mg\n0.267109 0.133554 0.500000 Mg\n0.866446 0.133555 0.500000 Mg\n0.466657 0.133401 0.500000 Mg\n0.666744 0.133401 0.500000 Mg\n0.466657 0.333256 0.500000 Mg\n0.866599 0.333257 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.067129 0.333713 0.500000 Mg\n0.266585 0.333713 0.500000 Mg\n0.666744 0.533343 0.500000 Mg\n0.866599 0.533343 0.500000 Mg\n0.066689 0.533344 0.500000 Mg\n0.466656 0.533344 0.500000 Mg\n0.266667 0.533333 0.500000 Mg\n0.866446 0.732891 0.500000 Mg\n0.466667 0.733333 0.500000 Mg\n0.266667 0.733333 0.500000 Mg\n0.666287 0.733415 0.500000 Mg\n0.067129 0.733415 0.500000 Mg\n0.266585 0.932871 0.500000 Mg\n0.666287 0.932871 0.500000 Mg\n0.466656 0.933311 0.500000 Mg\n0.866948 0.933474 0.500000 Mg\n0.066526 0.933474 0.500000 Mg\n0.799489 0.000081 0.665500 Mg\n0.200593 0.000081 0.665500 Mg\n0.200593 0.200511 0.665500 Mg\n0.999919 0.200511 0.665500 Mg\n0.799489 0.799407 0.665500 Mg\n0.999919 0.799407 0.665500 Mg\n0.400272 0.000011 0.666511 Mg\n0.599739 0.000011 0.666511 Mg\n0.400272 0.400261 0.666511 Mg\n-0.000010 0.400261 0.666511 Mg\n-0.000010 0.599729 0.666511 Mg\n0.599739 0.599729 0.666511 Mg\n0.200198 0.600099 0.666864 Mg\n0.399901 0.600099 0.666864 Mg\n0.399901 0.799802 0.666864 Mg\n0.199920 0.399839 0.667156 Mg\n0.199920 0.800080 0.667156 Mg\n0.600160 0.800080 0.667156 Mg\n0.600156 0.200312 0.667105 Mg\n0.799688 0.399844 0.667105 Mg\n0.600156 0.399844 0.667105 Mg\n0.800035 0.199965 0.667221 Mg\n0.399931 0.199965 0.667221 Mg\n0.800035 0.600070 0.667221 Mg\n0.000000 0.000000 0.667852 Mg\n0.067506 0.135012 0.829989 Mg\n0.864988 0.932494 0.829989 Mg\n0.067506 0.932494 0.829989 Mg\n0.466485 0.533515 0.833112 Mg\n0.067030 0.533515 0.833112 Mg\n0.466485 0.932970 0.833112 Mg\n0.867038 0.132962 0.833036 Mg\n0.265925 0.132962 0.833036 Mg\n0.867038 0.734075 0.833036 Mg\n0.266687 0.333332 0.833403 Mg\n0.066645 0.333332 0.833403 Mg\n0.666668 0.733313 0.833403 Mg\n0.066645 0.733313 0.833403 Mg\n0.666668 0.933355 0.833403 Mg\n0.266687 0.933355 0.833403 Mg\n0.266595 0.533190 0.833584 Mg\n0.466810 0.733405 0.833584 Mg\n0.266595 0.733405 0.833584 Mg\n0.466406 0.133354 0.833754 Mg\n0.666949 0.133354 0.833754 Mg\n0.466406 0.333051 0.833754 Mg\n0.866647 0.333051 0.833754 Mg\n0.666949 0.533594 0.833754 Mg\n0.866647 0.533594 0.833754 Mg\n0.666667 0.333333 0.833940 Mg\n0.000000 0.000000 -0.000000 Br\n",
"nsites": 150,
"nelements": 2,
"elements": [
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"Br"
],
"chemical_system": "Br-Mg",
"density": 1.7972824839671764,
"density_atomic": 0.043863013624248125,
"volume": 3419.737669759147,
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"formula_full": "Mg149 Br1",
"formula_reduced": "Mg149Br",
"formula_anonymous": "AB149",
"energy": -244.52301158,
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"updated_at": "2021-11-28T01:37:55.407000Z",
"spacegroup": 187
},
{
"id": "mp-28347",
"created_at": "2022-09-04T14:47:11.137804Z",
"structure_string": "K6 Al4 As6\n1.0\n6.076589 0.000000 0.000000\n0.000000 7.664071 0.000000\n0.000000 3.646190 9.937420\nK Al As\n6 4 6\ndirect\n0.250000 0.432924 0.427021 K\n0.750000 0.126508 0.922416 K\n0.750000 0.476399 0.149647 K\n0.250000 0.523601 0.850353 K\n0.750000 0.567076 0.572979 K\n0.250000 0.873492 0.077584 K\n0.999470 0.027962 0.342813 Al\n0.499470 0.972038 0.657187 Al\n0.500530 0.027962 0.342813 Al\n0.000530 0.972038 0.657187 Al\n0.250000 0.811704 0.529372 As\n0.750000 0.188296 0.470628 As\n0.250000 0.253364 0.181787 As\n0.750000 0.746636 0.818213 As\n0.250000 0.153857 0.748092 As\n0.750000 0.846143 0.251908 As\n",
"nsites": 16,
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"formula_full": "K6 Al4 As6",
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"spacegroup": 11
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{
"id": "mp-1102841",
"created_at": "2022-09-04T14:47:01.245600Z",
"structure_string": "Hf4 Ge4 Ir4\n1.0\n4.050764 0.000000 0.000000\n0.000000 6.539423 0.000000\n0.000000 0.000000 7.557689\nHf Ge Ir\n4 4 4\ndirect\n0.250000 0.020329 0.314627 Hf\n0.250000 0.520329 0.185373 Hf\n0.750000 0.979671 0.685373 Hf\n0.750000 0.479671 0.814627 Hf\n0.250000 0.269250 0.619066 Ge\n0.250000 0.769250 0.880934 Ge\n0.750000 0.730750 0.380934 Ge\n0.750000 0.230750 0.119066 Ge\n0.250000 0.155252 0.935381 Ir\n0.250000 0.655252 0.564619 Ir\n0.750000 0.844748 0.064619 Ir\n0.750000 0.344748 0.435381 Ir\n",
"nsites": 12,
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"elements": [
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"Ge",
"Ir"
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"density": 14.709146521222278,
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"volume": 200.20060647236926,
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"formula_full": "Hf4 Ge4 Ir4",
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"spacegroup": 62
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{
"id": "mp-1028052",
"created_at": "2022-09-04T14:47:07.652399Z",
"structure_string": "Li1 Y1 Mg14\n1.0\n6.494843 0.029285 0.000000\n-3.222060 5.580771 0.000000\n0.000000 0.000000 10.382477\nLi Y Mg\n1 1 14\ndirect\n0.175105 0.837552 0.125000 Li\n0.163225 0.331612 0.125000 Y\n0.166456 0.333228 0.625000 Mg\n0.166009 0.833004 0.625000 Mg\n0.657412 0.320899 0.125000 Mg\n0.666906 0.334087 0.625000 Mg\n0.657412 0.836512 0.125000 Mg\n0.666906 0.832819 0.625000 Mg\n0.335029 0.165838 0.378681 Mg\n0.335029 0.165838 0.871319 Mg\n0.335029 0.669193 0.378681 Mg\n0.335029 0.669193 0.871319 Mg\n0.833641 0.166821 0.379895 Mg\n0.833641 0.166821 0.870105 Mg\n0.836585 0.668293 0.368216 Mg\n0.836585 0.668293 0.881784 Mg\n",
"nsites": 16,
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"elements": [
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"density": 1.9193713968482284,
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"volume": 377.3053345572995,
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"formula_full": "Li1 Y1 Mg14",
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"spacegroup": 38
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{
"id": "mp-20831",
"created_at": "2022-09-04T14:47:08.400571Z",
"structure_string": "Gd8 Sb6\n1.0\n-4.672374 4.672374 4.672374\n4.672374 -4.672374 4.672374\n4.672374 4.672374 -4.672374\nGd Sb\n8 6\ndirect\n0.500000 0.000000 0.352767 Gd\n0.500000 0.000000 0.852767 Gd\n0.647233 0.647233 0.647233 Gd\n0.000000 0.352767 0.500000 Gd\n0.147233 0.147233 0.147233 Gd\n0.852767 0.500000 0.000000 Gd\n0.000000 0.852767 0.500000 Gd\n0.352767 0.500000 0.000000 Gd\n0.125000 0.750000 0.875000 Sb\n0.875000 0.125000 0.750000 Sb\n0.625000 0.375000 0.250000 Sb\n0.375000 0.250000 0.625000 Sb\n0.750000 0.875000 0.125000 Sb\n0.250000 0.625000 0.375000 Sb\n",
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"density": 8.093101920233732,
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"volume": 408.0118598312092,
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"formula_full": "Gd8 Sb6",
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"formula_anonymous": "A3B4",
"energy": -153.39158300999998,
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{
"id": "mp-1014227",
"created_at": "2022-09-04T14:47:10.972108Z",
"structure_string": "Ti4 Zn2 N2\n1.0\n1.493437 -8.218600 0.000000\n1.493437 8.218600 0.000000\n0.000000 0.000000 4.193934\nTi Zn N\n4 2 2\ndirect\n0.788321 0.211679 0.250000 Ti\n0.211679 0.788321 0.750000 Ti\n0.612903 0.387097 0.250000 Ti\n0.387097 0.612903 0.750000 Ti\n0.958681 0.041319 0.250000 Zn\n0.041319 0.958681 0.750000 Zn\n0.200008 0.799992 0.250000 N\n0.799992 0.200008 0.750000 N\n",
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"elements": [
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"density": 5.650048202568829,
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"volume": 102.95236745804627,
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"formula_full": "Ti4 Zn2 N2",
"formula_reduced": "Ti2ZnN",
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{
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