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{
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{
"id": "mp-39008",
"created_at": "2022-09-04T14:48:26.198301Z",
"structure_string": "Al6 Br24\n1.0\n0.000000 9.492098 9.492098\n9.492098 0.000000 9.492098\n9.492098 9.492098 0.000000\nAl Br\n6 24\ndirect\n0.750000 0.250000 0.250000 Al\n0.750000 0.750000 0.250000 Al\n0.250000 0.750000 0.750000 Al\n0.750000 0.250000 0.750000 Al\n0.250000 0.250000 0.750000 Al\n0.250000 0.750000 0.250000 Al\n0.281970 0.919749 0.080251 Br\n0.080251 0.919749 0.718030 Br\n0.718030 0.919749 0.281970 Br\n0.919749 0.080251 0.281970 Br\n0.080251 0.281970 0.919749 Br\n0.718030 0.080251 0.919749 Br\n0.919749 0.281970 0.718030 Br\n0.218030 0.781970 0.419749 Br\n0.919749 0.718030 0.080251 Br\n0.281970 0.718030 0.919749 Br\n0.419749 0.218030 0.781970 Br\n0.781970 0.419749 0.218030 Br\n0.281970 0.080251 0.718030 Br\n0.718030 0.281970 0.080251 Br\n0.580251 0.781970 0.218030 Br\n0.419749 0.781970 0.580251 Br\n0.080251 0.718030 0.281970 Br\n0.781970 0.218030 0.580251 Br\n0.580251 0.419749 0.781970 Br\n0.580251 0.218030 0.419749 Br\n0.218030 0.419749 0.580251 Br\n0.218030 0.580251 0.781970 Br\n0.781970 0.580251 0.419749 Br\n0.419749 0.580251 0.218030 Br\n",
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"volume": 1710.474625184601,
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"formula_full": "Al6 Br24",
"formula_reduced": "AlBr4",
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"spacegroup": 226
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{
"id": "mp-1103310",
"created_at": "2022-09-04T14:48:26.191069Z",
"structure_string": "Nb4 P4 Ru4\n1.0\n3.758887 0.000000 0.000000\n0.000000 6.363436 0.000000\n0.000000 0.000000 7.209499\nNb P Ru\n4 4 4\ndirect\n0.250000 0.023852 0.826893 Nb\n0.250000 0.523852 0.673107 Nb\n0.750000 0.976148 0.173107 Nb\n0.750000 0.476148 0.326893 Nb\n0.250000 0.268249 0.122526 P\n0.250000 0.768249 0.377474 P\n0.750000 0.731751 0.877474 P\n0.750000 0.231751 0.622526 P\n0.250000 0.144567 0.436875 Ru\n0.250000 0.644567 0.063125 Ru\n0.750000 0.855433 0.563125 Ru\n0.750000 0.355433 0.936875 Ru\n",
"nsites": 12,
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"elements": [
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"P",
"Ru"
],
"chemical_system": "Nb-P-Ru",
"density": 8.664416561999223,
"density_atomic": 0.06958653463441643,
"volume": 172.44715609196302,
"volume_molar": 8.65417539706244,
"formula_full": "Nb4 P4 Ru4",
"formula_reduced": "NbPRu",
"formula_anonymous": "ABC",
"energy": -109.21590631,
"energy_per_atom": -9.101325525833333,
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"updated_at": "2021-11-28T01:39:45.876000Z",
"spacegroup": 62
},
{
"id": "mp-18562",
"created_at": "2022-09-04T14:48:26.177064Z",
"structure_string": "Na8 Si8 Se20\n1.0\n6.719009 -6.793673 0.000000\n6.719009 6.793673 0.000000\n0.000000 0.000000 11.113210\nNa Si Se\n8 8 20\ndirect\n0.576258 0.081457 0.750000 Na\n0.423742 0.918543 0.250000 Na\n0.918543 0.423742 0.750000 Na\n0.081457 0.576258 0.250000 Na\n0.148236 0.148236 0.500000 Na\n0.851764 0.851764 0.000000 Na\n0.851764 0.851764 0.500000 Na\n0.148236 0.148236 0.000000 Na\n0.583508 0.688314 0.750000 Si\n0.416492 0.311686 0.250000 Si\n0.311686 0.416492 0.750000 Si\n0.688314 0.583508 0.250000 Si\n0.253741 0.746259 0.915751 Si\n0.746259 0.253741 0.415751 Si\n0.253741 0.746259 0.584249 Si\n0.746259 0.253741 0.084249 Si\n0.730905 0.812978 0.250000 Se\n0.269095 0.187022 0.750000 Se\n0.187022 0.269095 0.250000 Se\n0.812978 0.730905 0.750000 Se\n0.159324 0.840676 0.080406 Se\n0.840676 0.159324 0.580406 Se\n0.159324 0.840676 0.419594 Se\n0.840676 0.159324 0.919594 Se\n0.151549 0.848451 0.750000 Se\n0.848451 0.151549 0.250000 Se\n0.507523 0.205724 0.079370 Se\n0.492477 0.794276 0.579370 Se\n0.794276 0.492477 0.420630 Se\n0.205724 0.507523 0.920630 Se\n0.492477 0.794276 0.920630 Se\n0.507523 0.205724 0.420630 Se\n0.205724 0.507523 0.579370 Se\n0.794276 0.492477 0.079370 Se\n0.549760 0.450240 0.750000 Se\n0.450240 0.549760 0.250000 Se\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Si",
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],
"chemical_system": "Na-Se-Si",
"density": 3.253440553267474,
"density_atomic": 0.035483228022353465,
"volume": 1014.5638378030595,
"volume_molar": 16.97179511459954,
"formula_full": "Na8 Si8 Se20",
"formula_reduced": "Na2Si2Se5",
"formula_anonymous": "A2B2C5",
"energy": -159.69260096,
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"band_gap": 2.4355,
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"updated_at": "2021-11-28T01:39:18.438000Z",
"spacegroup": 63
},
{
"id": "mp-20766",
"created_at": "2022-09-04T14:48:26.174672Z",
"structure_string": "Ce2 Cu2 Ge2\n1.0\n2.137997 -3.703120 0.000000\n2.137997 3.703120 0.000000\n0.000000 0.000000 7.811989\nCe Cu Ge\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.666667 0.333333 0.250000 Cu\n0.333333 0.666667 0.750000 Cu\n0.333333 0.666667 0.250000 Ge\n0.666667 0.333333 0.750000 Ge\n",
"nsites": 6,
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"elements": [
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"Cu",
"Ge"
],
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"density": 7.418167337162982,
"density_atomic": 0.048504804056142894,
"volume": 123.69908747709145,
"volume_molar": 12.415555277843302,
"formula_full": "Ce2 Cu2 Ge2",
"formula_reduced": "CeCuGe",
"formula_anonymous": "ABC",
"energy": -32.81356426,
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"updated_at": "2021-11-28T01:39:19.030000Z",
"spacegroup": 194
},
{
"id": "mp-1276479",
"created_at": "2022-09-04T14:48:26.172158Z",
"structure_string": "Na2 Ni10 O12\n1.0\n4.505806 -2.568143 0.063809\n0.030090 5.186598 0.025313\n-1.513534 -0.825288 9.762097\nNa Ni O\n2 10 12\ndirect\n0.417471 0.084318 0.250081 Na\n0.915691 0.582539 0.749919 Na\n0.500803 0.499191 0.499994 Ni\n0.332184 0.667825 0.000003 Ni\n0.830909 0.169057 0.500005 Ni\n0.745596 0.750034 0.250214 Ni\n0.249985 0.254422 0.749774 Ni\n0.664579 0.335421 0.000009 Ni\n0.170634 0.829349 0.499998 Ni\n0.003082 0.996913 0.000007 Ni\n0.088575 0.419213 0.250113 Ni\n0.580786 0.911424 0.749890 Ni\n0.815565 0.468617 0.385702 O\n0.301258 0.979877 0.886005 O\n0.020132 0.698747 0.113985 O\n0.531364 0.184426 0.614307 O\n0.377403 0.399407 0.122773 O\n0.874905 0.906642 0.617417 O\n0.458081 0.770216 0.376982 O\n0.956269 0.259010 0.883104 O\n0.741008 0.043739 0.116884 O\n0.229788 0.541924 0.623012 O\n0.093327 0.125087 0.382599 O\n0.600603 0.622605 0.877222 O\n",
"nsites": 24,
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"elements": [
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"Ni",
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],
"chemical_system": "Na-Ni-O",
"density": 5.966383391901023,
"density_atomic": 0.10453666976823474,
"volume": 229.58450898818293,
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"formula_full": "Na2 Ni10 O12",
"formula_reduced": "NaNi5O6",
"formula_anonymous": "AB5C6",
"energy": -149.15293442,
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"spacegroup": 15
},
{
"id": "mp-861633",
"created_at": "2022-09-04T14:48:26.169133Z",
"structure_string": "V4 Si8 O22\n1.0\n8.618892 0.000000 0.000000\n-1.211467 7.263115 0.000000\n-1.369381 -2.020186 6.554843\nV Si O\n4 8 22\ndirect\n0.883986 0.386342 0.622615 V\n0.387275 0.385556 0.624924 V\n0.612725 0.614444 0.375076 V\n0.116014 0.613658 0.377385 V\n0.230606 0.022809 0.380627 Si\n0.957613 0.224023 0.218521 Si\n0.519629 0.221148 0.220813 Si\n0.771283 0.603561 0.982090 Si\n0.228717 0.396439 0.017910 Si\n0.480371 0.778852 0.779187 Si\n0.042387 0.775977 0.781479 Si\n0.769394 0.977191 0.619373 Si\n0.811021 0.160763 0.593098 O\n0.396489 0.056626 0.258570 O\n0.305895 0.160359 0.581857 O\n0.023385 0.058392 0.246464 O\n0.714204 0.184907 0.163185 O\n0.393076 0.284735 0.041611 O\n0.586818 0.373840 0.418554 O\n0.679572 0.445259 0.796183 O\n0.181129 0.429017 0.799735 O\n0.015911 0.296658 0.042412 O\n0.068284 0.373482 0.418344 O\n0.931716 0.626518 0.581656 O\n0.984089 0.703342 0.957588 O\n0.818871 0.570983 0.200265 O\n0.320428 0.554741 0.203817 O\n0.413182 0.626160 0.581446 O\n0.606924 0.715265 0.958389 O\n0.285796 0.815093 0.836815 O\n0.976615 0.941608 0.753536 O\n0.694105 0.839641 0.418143 O\n0.603511 0.943374 0.741430 O\n0.188979 0.839237 0.406902 O\n",
"nsites": 34,
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"density_atomic": 0.0828594914810822,
"volume": 410.3331965024502,
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"formula_full": "V4 Si8 O22",
"formula_reduced": "V2Si4O11",
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"energy": -258.48546939,
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{
"id": "mp-1194834",
"created_at": "2022-09-04T14:48:26.168477Z",
"structure_string": "Ba2 Sc4 Si6 O20\n1.0\n12.084296 0.000000 0.000000\n0.000000 5.338328 0.000000\n0.000000 1.939111 6.370902\nBa Sc Si O\n2 4 6 20\ndirect\n0.250000 0.239123 0.022146 Ba\n0.750000 0.760877 0.977854 Ba\n0.100933 0.846234 0.677781 Sc\n0.600933 0.153766 0.322219 Sc\n0.899067 0.153766 0.322219 Sc\n0.399067 0.846234 0.677781 Sc\n0.250000 0.428564 0.486637 Si\n0.750000 0.571436 0.513363 Si\n0.053991 0.698185 0.210301 Si\n0.553991 0.301815 0.789699 Si\n0.946009 0.301815 0.789699 Si\n0.446009 0.698185 0.210301 Si\n0.250000 0.656643 0.605929 O\n0.750000 0.343357 0.394071 O\n0.250000 0.125095 0.634896 O\n0.750000 0.874905 0.365104 O\n0.143004 0.461652 0.329416 O\n0.643004 0.538348 0.670584 O\n0.856996 0.538348 0.670584 O\n0.356996 0.461652 0.329416 O\n0.940018 0.541680 0.201719 O\n0.440018 0.458320 0.798281 O\n0.059982 0.458320 0.798281 O\n0.559982 0.541680 0.201719 O\n0.111689 0.849962 0.985892 O\n0.611689 0.150038 0.014108 O\n0.888311 0.150038 0.014108 O\n0.388311 0.849962 0.985892 O\n0.042009 0.900240 0.356651 O\n0.542009 0.099760 0.643349 O\n0.957991 0.099760 0.643349 O\n0.457991 0.900240 0.356651 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Ba-O-Sc-Si",
"density": 3.809986377777672,
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"formula_full": "Ba2 Sc4 Si6 O20",
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"spacegroup": 11
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{
"id": "mp-1217055",
"created_at": "2022-09-04T14:48:26.165503Z",
"structure_string": "Ti2 Al2 Fe2 O10\n1.0\n1.871771 -4.882911 0.000000\n1.871771 4.882911 0.000000\n0.000000 0.000000 9.745326\nTi Al Fe O\n2 2 2 10\ndirect\n0.131997 0.868003 0.064501 Ti\n0.868003 0.131997 0.564501 Ti\n0.809768 0.190232 0.250953 Al\n0.190232 0.809768 0.750953 Al\n0.862489 0.137511 0.930368 Fe\n0.137511 0.862489 0.430368 Fe\n0.695752 0.304248 0.419274 O\n0.312311 0.687689 0.584935 O\n0.687689 0.312311 0.084935 O\n0.304248 0.695752 0.919274 O\n0.945662 0.054338 0.384325 O\n0.046632 0.953368 0.621003 O\n0.953368 0.046632 0.121003 O\n0.054338 0.945662 0.884325 O\n0.253815 0.746185 0.244641 O\n0.746185 0.253815 0.744641 O\n",
"nsites": 16,
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"volume": 178.13854067154162,
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"formula_full": "Ti2 Al2 Fe2 O10",
"formula_reduced": "TiAlFeO5",
"formula_anonymous": "ABCD5",
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{
"id": "mp-1224022",
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"structure_string": "Ho4 Al4 Fe4\n1.0\n-2.615513 -4.612957 0.000000\n-2.687902 4.654748 0.000000\n0.000000 0.000000 -8.687334\nHo Al Fe\n4 4 4\ndirect\n0.668049 0.333886 0.554371 Ho\n0.336996 0.668558 0.426024 Ho\n0.336996 0.668558 0.073976 Ho\n0.668049 0.333886 0.945629 Ho\n0.990134 0.995384 0.484531 Al\n0.990134 0.995384 0.015469 Al\n0.174021 0.339966 0.750000 Al\n0.173885 0.834090 0.750000 Al\n0.665882 0.833009 0.750000 Fe\n0.824106 0.642969 0.250000 Fe\n0.824041 0.180507 0.250000 Fe\n0.347708 0.173805 0.250000 Fe\n",
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{
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{
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"created_at": "2022-09-04T14:48:26.162029Z",
"structure_string": "In2 Ag2 P4 S12\n1.0\n3.129595 -5.420617 0.000000\n3.129595 5.420617 0.000000\n0.000000 0.000000 14.369966\nIn Ag P S\n2 2 4 12\ndirect\n0.000000 0.000000 0.250000 In\n0.000000 0.000000 0.750000 In\n0.666667 0.333333 0.250000 Ag\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.671312 P\n0.666667 0.333333 0.828688 P\n0.333333 0.666667 0.328688 P\n0.333333 0.666667 0.171312 P\n0.971432 0.317298 0.868612 S\n0.345865 0.317298 0.631388 S\n0.971432 0.654135 0.631388 S\n0.682702 0.028568 0.631388 S\n0.317298 0.345865 0.131388 S\n0.654135 0.971432 0.131388 S\n0.028568 0.682702 0.131388 S\n0.654135 0.682702 0.368612 S\n0.028568 0.345865 0.368612 S\n0.317298 0.971432 0.368612 S\n0.682702 0.654135 0.868612 S\n0.345865 0.028568 0.868612 S\n",
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"formula_full": "In2 Ag2 P4 S12",
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},
{
"id": "mp-1209609",
"created_at": "2022-09-04T14:48:26.161876Z",
"structure_string": "Pr4 N8 Cl20\n1.0\n0.000000 0.000000 -10.203428\n0.000000 -8.705982 0.000000\n-9.962532 0.000000 0.000000\nPr N Cl\n4 8 20\ndirect\n0.551705 0.750000 0.958689 Pr\n0.448295 0.250000 0.041312 Pr\n0.051705 0.250000 0.541311 Pr\n0.948295 0.750000 0.458688 Pr\n0.436727 0.403113 0.595121 N\n0.563273 0.596887 0.404879 N\n0.936727 0.596887 0.904879 N\n0.563273 0.903113 0.404879 N\n0.063273 0.403113 0.095121 N\n0.436727 0.096887 0.595121 N\n0.063273 0.096887 0.095121 N\n0.936727 0.903113 0.904879 N\n0.411395 0.750000 0.737186 Cl\n0.588605 0.250000 0.262814 Cl\n0.911395 0.250000 0.762814 Cl\n0.088605 0.750000 0.237186 Cl\n0.642435 0.446287 0.928210 Cl\n0.357565 0.553713 0.071790 Cl\n0.142435 0.553713 0.571790 Cl\n0.357565 0.946287 0.071790 Cl\n0.857565 0.446287 0.428210 Cl\n0.642435 0.053713 0.928210 Cl\n0.857565 0.053713 0.428210 Cl\n0.142435 0.946287 0.571790 Cl\n0.000247 0.750000 0.943989 Cl\n0.999753 0.250000 0.056011 Cl\n0.500247 0.250000 0.556011 Cl\n0.499753 0.750000 0.443989 Cl\n0.770821 0.750000 0.738198 Cl\n0.229179 0.250000 0.261802 Cl\n0.270821 0.250000 0.761802 Cl\n0.729179 0.750000 0.238198 Cl\n",
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"volume": 884.9802903815101,
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}
]
}