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{
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"results": [
{
"id": "mp-1224370",
"created_at": "2022-09-04T14:42:11.514189Z",
"structure_string": "Ge1 Sb2 Te4\n1.0\n13.286655 -2.159289 0.000000\n13.286655 2.159289 0.000000\n12.935737 0.000000 3.723499\nGe Sb Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ge\n0.859411 0.859411 0.859411 Sb\n0.140589 0.140589 0.140589 Sb\n0.569683 0.569683 0.569683 Te\n0.430317 0.430317 0.430317 Te\n0.708972 0.708972 0.708972 Te\n0.291028 0.291028 0.291028 Te\n",
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"elements": [
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"density": 6.424152088598897,
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"formula_full": "Ge1 Sb2 Te4",
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},
{
"id": "mp-1227144",
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"structure_string": "Ca2 Nd2 Mn4 O12\n1.0\n5.461752 0.000000 0.000000\n0.000000 5.519740 0.000000\n0.000000 0.000000 7.679001\nCa Nd Mn O\n2 2 4 12\ndirect\n0.258540 0.538196 0.500000 Ca\n0.741460 0.038196 0.500000 Ca\n0.242092 0.456305 0.000000 Nd\n0.757908 0.956305 0.000000 Nd\n0.749065 0.498891 0.743834 Mn\n0.250935 0.998892 0.256166 Mn\n0.749065 0.498891 0.256166 Mn\n0.250935 0.998892 0.743834 Mn\n0.968548 0.217220 0.796692 O\n0.031452 0.717220 0.203308 O\n0.543336 0.793399 0.285922 O\n0.456664 0.293399 0.714078 O\n0.543336 0.793399 0.714078 O\n0.456664 0.293399 0.285922 O\n0.968548 0.217220 0.203308 O\n0.031452 0.717220 0.796692 O\n0.324960 0.012977 0.000000 O\n0.675040 0.512977 0.000000 O\n0.165842 0.973500 0.500000 O\n0.834158 0.473500 0.500000 O\n",
"nsites": 20,
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"elements": [
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"Nd",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-Nd-O",
"density": 5.59761052590874,
"density_atomic": 0.08639222789328768,
"volume": 231.5023062572729,
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"formula_full": "Ca2 Nd2 Mn4 O12",
"formula_reduced": "CaNdMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -164.58353631,
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"updated_at": "2021-11-28T01:35:39.826000Z",
"spacegroup": 26
},
{
"id": "mp-20152",
"created_at": "2022-09-04T14:42:11.585563Z",
"structure_string": "In2 Mo6 Se6\n1.0\n4.603811 -7.974035 0.000000\n4.603811 7.974035 0.000000\n0.000000 0.000000 4.513454\nIn Mo Se\n2 6 6\ndirect\n0.666667 0.333333 0.750000 In\n0.333333 0.666667 0.250000 In\n0.174572 0.157224 0.750000 Mo\n0.842776 0.017348 0.750000 Mo\n0.982652 0.825428 0.750000 Mo\n0.825428 0.842776 0.250000 Mo\n0.157224 0.982652 0.250000 Mo\n0.017348 0.174572 0.250000 Mo\n0.314358 0.965718 0.750000 Se\n0.034282 0.348640 0.750000 Se\n0.651360 0.685642 0.750000 Se\n0.685642 0.034282 0.250000 Se\n0.965718 0.651360 0.250000 Se\n0.348640 0.314358 0.250000 Se\n",
"nsites": 14,
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"elements": [
"In",
"Mo",
"Se"
],
"chemical_system": "In-Mo-Se",
"density": 6.409102625764977,
"density_atomic": 0.042246758839761034,
"volume": 331.3863686703401,
"volume_molar": 14.254681129128873,
"formula_full": "In2 Mo6 Se6",
"formula_reduced": "In(MoSe)3",
"formula_anonymous": "AB3C3",
"energy": -100.33444134,
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"updated_at": "2021-11-28T01:35:37.959000Z",
"spacegroup": 176
},
{
"id": "mp-1075622",
"created_at": "2022-09-04T14:42:11.849535Z",
"structure_string": "Mg10 Si18\n1.0\n5.715845 0.000000 0.000000\n1.742037 6.485937 0.000000\n1.758361 1.275286 13.581997\nMg Si\n10 18\ndirect\n0.017151 0.526427 0.699299 Mg\n0.037812 0.138220 0.399238 Mg\n0.598541 0.863912 0.536492 Mg\n0.498106 0.249806 0.373616 Mg\n0.639833 0.330067 0.597101 Mg\n0.158137 0.637599 0.466160 Mg\n0.944446 0.401033 0.011356 Mg\n0.150565 0.736200 0.878108 Mg\n0.483398 0.187041 0.158407 Mg\n0.396449 0.002761 0.981978 Mg\n0.245348 0.631759 0.097029 Si\n0.688612 0.695229 0.870474 Si\n0.909450 0.860652 0.304959 Si\n0.301453 0.993489 0.709766 Si\n0.479212 0.851965 0.315297 Si\n0.720123 0.042965 0.775943 Si\n0.801026 0.392025 0.225466 Si\n0.371363 0.329722 0.823362 Si\n0.042827 0.074565 0.160883 Si\n0.981908 0.951461 0.614124 Si\n0.030591 0.156664 0.849975 Si\n0.884511 0.896272 0.049535 Si\n0.129772 0.505958 0.269140 Si\n0.522914 0.632748 0.723960 Si\n0.584650 0.723517 0.153384 Si\n0.477413 0.402771 0.975980 Si\n0.213826 0.227230 0.558274 Si\n0.690500 0.558045 0.420527 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.468742191138367,
"density_atomic": 0.05560850659695336,
"volume": 503.52008556788047,
"volume_molar": 10.82953153848936,
"formula_full": "Mg10 Si18",
"formula_reduced": "Mg5Si9",
"formula_anonymous": "A5B9",
"energy": -108.51902626,
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"updated_at": "2021-11-28T01:35:44.140000Z",
"spacegroup": 1
},
{
"id": "mp-505716",
"created_at": "2022-09-04T14:42:08.292091Z",
"structure_string": "Pu2 H36 C6 S6 O36 F18\n1.0\n7.035502 -12.185847 0.000000\n7.035502 12.185847 0.000000\n0.000000 0.000000 7.385382\nPu H C S O F\n2 36 6 6 36 18\ndirect\n0.333333 0.666667 0.750000 Pu\n0.666667 0.333333 0.250000 Pu\n0.097991 0.455195 0.642487 H\n0.642796 0.097991 0.142487 H\n0.455195 0.357204 0.142487 H\n0.544805 0.642796 0.642487 H\n0.357204 0.902009 0.642487 H\n0.902009 0.544805 0.142487 H\n0.902009 0.544805 0.357513 H\n0.357204 0.902009 0.857513 H\n0.544805 0.642796 0.857513 H\n0.455195 0.357204 0.357513 H\n0.642796 0.097991 0.357513 H\n0.097991 0.455195 0.857513 H\n0.275577 0.506463 0.421335 H\n0.769114 0.275577 0.921335 H\n0.506463 0.230886 0.921335 H\n0.493537 0.769114 0.421335 H\n0.230886 0.724423 0.421335 H\n0.724423 0.493537 0.921335 H\n0.724423 0.493537 0.578665 H\n0.230886 0.724423 0.078665 H\n0.493537 0.769114 0.078665 H\n0.506463 0.230886 0.578665 H\n0.769114 0.275577 0.578665 H\n0.275577 0.506463 0.078665 H\n0.362927 0.492864 0.535076 H\n0.870063 0.362927 0.035076 H\n0.492864 0.129937 0.035076 H\n0.507136 0.870063 0.535076 H\n0.129937 0.637073 0.535076 H\n0.637073 0.507136 0.035076 H\n0.637073 0.507136 0.464924 H\n0.129937 0.637073 0.964924 H\n0.507136 0.870063 0.964924 H\n0.492864 0.129937 0.464924 H\n0.870063 0.362927 0.464924 H\n0.362927 0.492864 0.964924 H\n0.005877 0.229127 0.250000 C\n0.776750 0.005877 0.750000 C\n0.229127 0.223250 0.750000 C\n0.770873 0.776750 0.250000 C\n0.223250 0.994123 0.250000 C\n0.994123 0.770873 0.750000 C\n0.058459 0.380363 0.250000 S\n0.678096 0.058459 0.750000 S\n0.380363 0.321904 0.750000 S\n0.619637 0.678096 0.250000 S\n0.321904 0.941541 0.250000 S\n0.941541 0.619637 0.750000 S\n0.142642 0.491325 0.750000 O\n0.651317 0.142642 0.250000 O\n0.491325 0.348683 0.250000 O\n0.508675 0.651317 0.750000 O\n0.348683 0.857358 0.750000 O\n0.857358 0.508675 0.250000 O\n0.336892 0.544510 0.507372 O\n0.792382 0.336892 0.007372 O\n0.544510 0.207618 0.007372 O\n0.455490 0.792382 0.507372 O\n0.207618 0.663108 0.507372 O\n0.663108 0.455490 0.007372 O\n0.663108 0.455490 0.492628 O\n0.207618 0.663108 0.992628 O\n0.455490 0.792382 0.992628 O\n0.544510 0.207618 0.492628 O\n0.792382 0.336892 0.492628 O\n0.336892 0.544510 0.992628 O\n0.014651 0.399374 0.417503 O\n0.615276 0.014651 0.917503 O\n0.399374 0.384724 0.917503 O\n0.600626 0.615276 0.417503 O\n0.384724 0.985349 0.417503 O\n0.985349 0.600626 0.917503 O\n0.985349 0.600626 0.582497 O\n0.384724 0.985349 0.082497 O\n0.600626 0.615276 0.082497 O\n0.399374 0.384724 0.582497 O\n0.615276 0.014651 0.582497 O\n0.014651 0.399374 0.082497 O\n0.178146 0.429190 0.250000 O\n0.748956 0.178146 0.750000 O\n0.429190 0.251044 0.750000 O\n0.570810 0.748956 0.250000 O\n0.251044 0.821854 0.250000 O\n0.821854 0.570810 0.750000 O\n0.041315 0.200271 0.398750 F\n0.841044 0.041315 0.898750 F\n0.200271 0.158956 0.898750 F\n0.799729 0.841044 0.398750 F\n0.158956 0.958685 0.398750 F\n0.958685 0.799729 0.898750 F\n0.958685 0.799729 0.601250 F\n0.158956 0.958685 0.101250 F\n0.799729 0.841044 0.101250 F\n0.200271 0.158956 0.601250 F\n0.841044 0.041315 0.601250 F\n0.041315 0.200271 0.101250 F\n0.894765 0.174625 0.250000 F\n0.720140 0.894765 0.750000 F\n0.174625 0.279860 0.750000 F\n0.825375 0.720140 0.250000 F\n0.279860 0.105235 0.250000 F\n0.105235 0.825375 0.750000 F\n",
"nsites": 104,
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"elements": [
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],
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"volume": 1266.3500478195838,
"volume_molar": 7.3328252301944845,
"formula_full": "Pu2 H36 C6 S6 O36 F18",
"formula_reduced": "PuH18C3S3(O2F)9",
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"energy": -612.60710191,
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"updated_at": "2021-11-28T01:35:42.228000Z",
"spacegroup": 176
},
{
"id": "mp-1104984",
"created_at": "2022-09-04T14:42:11.485750Z",
"structure_string": "Sm1 Al8 Fe4\n1.0\n0.000000 0.000000 5.060916\n-4.382777 4.382777 2.530459\n-4.382777 -4.382777 2.530459\nSm Al Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.341119 0.658881 Al\n0.000000 0.658881 0.341119 Al\n0.658881 0.341119 0.341119 Al\n0.341119 0.658881 0.658881 Al\n0.500000 0.777612 0.222388 Al\n0.500000 0.222388 0.777612 Al\n0.722388 0.777612 0.777612 Al\n0.277612 0.222388 0.222388 Al\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n",
"nsites": 13,
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],
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"density": 5.03550503467104,
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"volume": 194.42758082620998,
"volume_molar": 9.006694302782412,
"formula_full": "Sm1 Al8 Fe4",
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"formula_anonymous": "AB4C8",
"energy": -73.96797585,
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},
{
"id": "mp-1235698",
"created_at": "2022-09-04T14:42:08.302561Z",
"structure_string": "Li1 O8\n1.0\n4.263617 -0.039126 1.654335\n1.548861 5.106355 1.946374\n0.053763 0.033700 5.679628\nLi O\n1 8\ndirect\n0.009182 0.605267 0.605267 Li\n0.848359 0.276626 0.798996 O\n0.160800 0.211397 0.740169 O\n0.160800 0.740169 0.211397 O\n0.848359 0.798996 0.276626 O\n0.829867 0.201236 0.201236 O\n0.174992 0.783228 0.783228 O\n0.131125 0.142440 0.142440 O\n0.864294 0.847783 0.847783 O\n",
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"volume": 123.34687344693079,
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"formula_full": "Li1 O8",
"formula_reduced": "LiO8",
"formula_anonymous": "AB8",
"energy": -44.72671513,
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"spacegroup": 8
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{
"id": "mp-1205914",
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"structure_string": "Er3 Bi3 Rh3\n1.0\n3.831229 -6.635883 0.000000\n3.831229 6.635883 0.000000\n0.000000 0.000000 3.964350\nEr Bi Rh\n3 3 3\ndirect\n0.600514 0.000000 0.000000 Er\n0.000000 0.600514 0.000000 Er\n0.399486 0.399486 0.000000 Er\n0.265563 0.000000 0.500000 Bi\n0.000000 0.265563 0.500000 Bi\n0.734437 0.734437 0.500000 Bi\n0.333333 0.666667 0.500000 Rh\n0.666667 0.333333 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 9,
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"density": 11.841273299031348,
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"volume": 201.57599734073423,
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"formula_full": "Er3 Bi3 Rh3",
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{
"id": "mp-1377379",
"created_at": "2022-09-04T14:42:08.284682Z",
"structure_string": "Mn4 Zn4 O8\n1.0\n-3.140402 0.000000 0.000000\n1.255339 8.111407 0.000000\n-0.188200 -2.477663 -7.888327\nMn Zn O\n4 4 8\ndirect\n0.259638 0.089805 0.455413 Mn\n0.894562 0.467022 0.774370 Mn\n0.260389 0.515225 0.126627 Mn\n0.651241 0.764421 0.530913 Mn\n0.192711 0.100826 0.842400 Zn\n0.560854 0.834722 0.049288 Zn\n0.678282 0.202353 0.199014 Zn\n0.219290 0.415921 0.437716 Zn\n0.116575 0.622133 0.367929 O\n0.660252 0.044251 0.967825 O\n0.517557 0.568544 0.658274 O\n0.849235 0.262667 0.567713 O\n0.706079 0.989645 0.290526 O\n0.281242 0.357575 0.889179 O\n0.200506 0.935064 0.614087 O\n0.983311 0.669162 0.003108 O\n",
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"formula_full": "Mn4 Zn4 O8",
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{
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{
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{
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"structure_string": "U6 Fe16 Si7 C1\n1.0\n0.000000 5.803372 5.803372\n5.803372 0.000000 5.803372\n5.803372 5.803372 0.000000\nU Fe Si C\n6 16 7 1\ndirect\n0.214322 0.214322 0.785678 U\n0.785678 0.214322 0.785678 U\n0.785678 0.785678 0.214322 U\n0.785678 0.214322 0.214322 U\n0.214322 0.785678 0.785678 U\n0.214322 0.785678 0.214322 U\n0.377505 0.867485 0.377505 Fe\n0.825106 0.825106 0.825106 Fe\n0.524682 0.825106 0.825106 Fe\n0.475318 0.174894 0.174894 Fe\n0.825106 0.524682 0.825106 Fe\n0.825106 0.825106 0.524682 Fe\n0.174894 0.174894 0.475318 Fe\n0.132515 0.622495 0.622495 Fe\n0.174894 0.475318 0.174894 Fe\n0.622495 0.622495 0.622495 Fe\n0.867485 0.377505 0.377505 Fe\n0.622495 0.132515 0.622495 Fe\n0.622495 0.622495 0.132515 Fe\n0.174894 0.174894 0.174894 Fe\n0.377505 0.377505 0.377505 Fe\n0.377505 0.377505 0.867485 Fe\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.000000 0.000000 C\n",
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}