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{
"id": "mp-1075810",
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"structure_string": "Mg3 Si2\n1.0\n4.279717 0.000000 0.000000\n-2.080018 4.809644 0.000000\n-1.967671 -1.639364 4.723363\nMg Si\n3 2\ndirect\n0.002266 0.293803 0.707432 Mg\n0.997734 0.706197 0.292568 Mg\n0.500000 0.000000 0.000000 Mg\n0.721346 0.705554 0.709511 Si\n0.278654 0.294446 0.290489 Si\n",
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{
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"structure_string": "Al4 O6\n1.0\n2.770164 -4.864367 0.000000\n2.770164 4.864367 0.000000\n0.000000 0.000000 4.968741\nAl O\n4 6\ndirect\n0.004598 0.670634 0.931139 Al\n0.670634 0.004598 0.931139 Al\n0.329366 0.995402 0.431139 Al\n0.995402 0.329366 0.431139 Al\n0.228431 0.228431 0.494320 O\n0.097757 0.660364 0.585571 O\n0.660364 0.097757 0.585571 O\n0.339636 0.902243 0.085571 O\n0.902243 0.339636 0.085571 O\n0.771569 0.771569 0.994320 O\n",
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"formula_full": "Al4 O6",
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"updated_at": "2021-11-28T01:39:13.371000Z",
"spacegroup": 36
},
{
"id": "mp-1212050",
"created_at": "2022-09-04T14:48:27.534124Z",
"structure_string": "K4 Ho2 Nb10 O30\n1.0\n12.738941 0.000000 0.000000\n0.000000 12.738941 0.000000\n0.000000 0.000000 3.953261\nK Ho Nb O\n4 2 10 30\ndirect\n0.669858 0.169858 0.500000 K\n0.330142 0.830142 0.500000 K\n0.169858 0.330142 0.500000 K\n0.830142 0.669858 0.500000 K\n0.000000 0.000000 0.500000 Ho\n0.500000 0.500000 0.500000 Ho\n0.500000 0.000000 0.000000 Nb\n0.000000 0.500000 0.000000 Nb\n0.211659 0.076443 0.000000 Nb\n0.788341 0.923557 0.000000 Nb\n0.076443 0.788341 0.000000 Nb\n0.711659 0.423557 0.000000 Nb\n0.923557 0.211659 0.000000 Nb\n0.288341 0.576443 0.000000 Nb\n0.576443 0.711659 0.000000 Nb\n0.423557 0.288341 0.000000 Nb\n0.184278 0.078130 0.500000 O\n0.815722 0.921870 0.500000 O\n0.078130 0.815722 0.500000 O\n0.684278 0.421870 0.500000 O\n0.921870 0.184278 0.500000 O\n0.315722 0.578130 0.500000 O\n0.578130 0.684278 0.500000 O\n0.421870 0.315722 0.500000 O\n0.217350 0.717350 0.000000 O\n0.782650 0.282650 0.000000 O\n0.717350 0.782650 0.000000 O\n0.282650 0.217350 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.057564 0.130384 0.000000 O\n0.942436 0.869616 0.000000 O\n0.130384 0.942436 0.000000 O\n0.557564 0.369616 0.000000 O\n0.869616 0.057564 0.000000 O\n0.442436 0.630384 0.000000 O\n0.630384 0.557564 0.000000 O\n0.369616 0.442436 0.000000 O\n0.341864 0.999516 0.000000 O\n0.658136 0.000484 0.000000 O\n0.999516 0.658136 0.000000 O\n0.841864 0.500484 0.000000 O\n0.000484 0.341864 0.000000 O\n0.158136 0.499516 0.000000 O\n0.499516 0.841864 0.000000 O\n0.500484 0.158136 0.000000 O\n",
"nsites": 46,
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"elements": [
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],
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"density": 4.905743500625053,
"density_atomic": 0.07170272999987058,
"volume": 641.5376374105007,
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"formula_full": "K4 Ho2 Nb10 O30",
"formula_reduced": "K2HoNb5O15",
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"energy": -403.95498141,
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"updated_at": "2021-11-28T01:39:21.165000Z",
"spacegroup": 127
},
{
"id": "mp-1186408",
"created_at": "2022-09-04T14:48:27.526587Z",
"structure_string": "Pa2 Si6\n1.0\n2.955182 -5.118525 0.000000\n2.955182 5.118525 0.000000\n0.000000 0.000000 4.513511\nPa Si\n2 6\ndirect\n0.666667 0.333333 0.250000 Pa\n0.333333 0.666667 0.750000 Pa\n0.856135 0.143865 0.750000 Si\n0.287730 0.143865 0.750000 Si\n0.856135 0.712270 0.750000 Si\n0.143865 0.856135 0.250000 Si\n0.712270 0.856135 0.250000 Si\n0.143865 0.287730 0.250000 Si\n",
"nsites": 8,
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"elements": [
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],
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"density": 7.6686515638578285,
"density_atomic": 0.05858904572689689,
"volume": 136.5442959643117,
"volume_molar": 10.278612128402312,
"formula_full": "Pa2 Si6",
"formula_reduced": "PaSi3",
"formula_anonymous": "AB3",
"energy": -54.33586578,
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"updated_at": "2021-11-28T01:39:15.652000Z",
"spacegroup": 194
},
{
"id": "mp-1048180",
"created_at": "2022-09-04T14:48:27.526500Z",
"structure_string": "Ba2 Al1 Co3 O8\n1.0\n3.750397 0.000000 0.000000\n0.000000 3.750397 0.000000\n0.000000 0.000000 12.856603\nBa Al Co O\n2 1 3 8\ndirect\n0.500000 0.500000 0.164755 Ba\n0.500000 0.500000 0.835245 Ba\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.357407 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.642593 Co\n0.000000 0.500000 0.406053 O\n0.500000 0.000000 0.406053 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.217008 O\n0.000000 0.500000 0.593947 O\n0.500000 0.000000 0.593947 O\n0.000000 0.000000 0.782992 O\n0.000000 0.500000 0.000000 O\n",
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"elements": [
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"Co",
"O"
],
"chemical_system": "Al-Ba-Co-O",
"density": 5.568641865669804,
"density_atomic": 0.0774189571481947,
"volume": 180.83426224924884,
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"formula_full": "Ba2 Al1 Co3 O8",
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"energy": -95.38623051,
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"updated_at": "2021-11-28T01:39:08.495000Z",
"spacegroup": 123
},
{
"id": "mp-605302",
"created_at": "2022-09-04T14:48:27.511955Z",
"structure_string": "Dy4 H24 C24 Cl12 O36 F24\n1.0\n19.487692 0.000000 0.000000\n0.000000 9.471939 0.000000\n0.000000 4.353143 9.631359\nDy H C Cl O F\n4 24 24 12 36 24\ndirect\n0.425989 0.702832 0.468040 Dy\n0.925989 0.297168 0.031960 Dy\n0.574011 0.297168 0.531960 Dy\n0.074011 0.702832 0.968040 Dy\n0.284240 0.680479 0.574001 H\n0.784240 0.319521 0.925999 H\n0.715760 0.319521 0.425999 H\n0.215760 0.680479 0.074001 H\n0.285065 0.545938 0.516634 H\n0.785065 0.454062 0.983366 H\n0.714935 0.454062 0.483366 H\n0.214935 0.545938 0.016634 H\n0.386192 0.902664 0.170604 H\n0.886192 0.097336 0.329396 H\n0.613808 0.097336 0.829396 H\n0.113808 0.902664 0.670604 H\n0.315740 0.815720 0.231051 H\n0.815740 0.184280 0.268949 H\n0.684260 0.184280 0.768949 H\n0.184260 0.815720 0.731051 H\n0.440410 0.056995 0.372637 H\n0.940410 0.943005 0.127363 H\n0.559590 0.943005 0.627363 H\n0.059590 0.056995 0.872637 H\n0.512177 0.989893 0.362176 H\n0.012177 0.010107 0.137824 H\n0.487823 0.010107 0.637824 H\n0.987823 0.989893 0.862176 H\n0.584647 0.639248 0.589097 C\n0.084647 0.360752 0.910903 C\n0.415353 0.360752 0.410903 C\n0.915353 0.639248 0.089097 C\n0.650570 0.675093 0.653925 C\n0.150570 0.324907 0.846075 C\n0.349430 0.324907 0.346075 C\n0.849430 0.675093 0.153925 C\n0.458352 0.363402 0.748786 C\n0.958352 0.636598 0.751214 C\n0.541648 0.636598 0.251214 C\n0.041648 0.363402 0.248786 C\n0.439858 0.281634 0.906506 C\n0.939858 0.718366 0.593494 C\n0.560142 0.718366 0.093494 C\n0.060142 0.281634 0.406506 C\n0.328830 0.841626 0.664102 C\n0.828830 0.158374 0.835898 C\n0.671170 0.158374 0.335898 C\n0.171170 0.841626 0.164102 C\n0.335713 0.938085 0.752732 C\n0.835713 0.061915 0.747268 C\n0.664287 0.061915 0.247268 C\n0.164287 0.938085 0.252732 C\n0.655682 0.549817 0.832021 Cl\n0.155682 0.450183 0.667979 Cl\n0.344318 0.450183 0.167979 Cl\n0.844318 0.549817 0.332021 Cl\n0.349750 0.257625 0.928232 Cl\n0.849750 0.742375 0.571768 Cl\n0.650250 0.742375 0.071768 Cl\n0.150250 0.257625 0.428232 Cl\n0.362401 0.816308 0.923356 Cl\n0.862401 0.183692 0.576644 Cl\n0.637599 0.183692 0.076644 Cl\n0.137599 0.816308 0.423356 Cl\n0.535283 0.731775 0.566449 O\n0.035283 0.268225 0.933551 O\n0.464717 0.268225 0.433551 O\n0.964717 0.731775 0.066449 O\n0.411074 0.481390 0.432156 O\n0.911074 0.518610 0.067844 O\n0.588926 0.518610 0.567844 O\n0.088926 0.481390 0.932156 O\n0.435884 0.499633 0.688474 O\n0.935884 0.500367 0.811526 O\n0.564116 0.500367 0.311526 O\n0.064116 0.499633 0.188474 O\n0.506732 0.715157 0.298943 O\n0.006732 0.284843 0.201057 O\n0.493268 0.284843 0.701057 O\n0.993268 0.715157 0.798943 O\n0.382503 0.833589 0.600049 O\n0.882503 0.166411 0.899951 O\n0.617497 0.166411 0.399951 O\n0.117497 0.833589 0.100049 O\n0.271029 0.780574 0.667191 O\n0.771029 0.219426 0.832809 O\n0.728971 0.219426 0.332809 O\n0.228971 0.780574 0.167191 O\n0.307754 0.639406 0.511080 O\n0.807754 0.360594 0.988920 O\n0.692246 0.360594 0.488920 O\n0.192246 0.639406 0.011080 O\n0.364796 0.823051 0.251815 O\n0.864796 0.176949 0.248185 O\n0.635204 0.176949 0.748185 O\n0.135204 0.823051 0.751815 O\n0.463032 0.974001 0.356104 O\n0.963032 0.025999 0.143896 O\n0.536968 0.025999 0.643896 O\n0.036968 0.974001 0.856104 O\n0.707321 0.655985 0.585893 F\n0.207321 0.344015 0.914107 F\n0.292679 0.344015 0.414107 F\n0.792679 0.655985 0.085893 F\n0.652226 0.825397 0.640272 F\n0.152226 0.174603 0.859728 F\n0.347774 0.174603 0.359728 F\n0.847774 0.825397 0.140272 F\n0.469992 0.139688 0.969092 F\n0.969992 0.860312 0.530908 F\n0.530008 0.860312 0.030908 F\n0.030008 0.139688 0.469092 F\n0.463142 0.368943 0.973553 F\n0.963142 0.631057 0.526447 F\n0.536858 0.631057 0.026447 F\n0.036858 0.368943 0.473553 F\n0.275064 0.007493 0.757886 F\n0.775064 0.992507 0.742114 F\n0.724936 0.992507 0.242114 F\n0.224936 0.007493 0.257886 F\n0.382951 0.055022 0.695874 F\n0.882951 0.944978 0.804126 F\n0.617049 0.944978 0.304126 F\n0.117049 0.055022 0.195874 F\n",
"nsites": 124,
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"elements": [
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],
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"density": 2.2601949775524925,
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"volume": 1777.8162463806084,
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"formula_full": "Dy4 H24 C24 Cl12 O36 F24",
"formula_reduced": "DyH6C6Cl3(O3F2)3",
"formula_anonymous": "AB3C6D6E6F9",
"energy": -772.41392528,
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"updated_at": "2021-11-28T01:39:15.248000Z",
"spacegroup": 14
},
{
"id": "mp-531021",
"created_at": "2022-09-04T14:48:27.511292Z",
"structure_string": "Li11 Mn13 O32\n1.0\n5.833048 5.881996 0.000000\n-5.833048 5.881996 0.000000\n0.000000 5.784373 8.286199\nLi Mn O\n11 13 32\ndirect\n0.428471 0.428471 0.885041 Li\n0.929090 0.929090 0.880089 Li\n0.176650 0.681833 0.378673 Li\n0.752189 0.247811 0.000000 Li\n0.823350 0.318167 0.621327 Li\n0.000000 0.000000 0.500000 Li\n0.681833 0.176650 0.378673 Li\n0.070910 0.070910 0.119911 Li\n0.247811 0.752189 0.000000 Li\n0.318167 0.823350 0.621327 Li\n0.571529 0.571529 0.114959 Li\n0.751053 0.751053 0.502929 Mn\n0.623368 0.878208 0.247835 Mn\n0.500000 0.500000 0.500000 Mn\n0.121792 0.376632 0.752165 Mn\n0.248947 0.248947 0.497071 Mn\n0.125509 0.375167 0.249196 Mn\n0.500000 0.000000 0.000000 Mn\n0.624833 0.874491 0.750804 Mn\n0.376632 0.121792 0.752165 Mn\n0.878208 0.623368 0.247835 Mn\n0.000000 0.500000 0.000000 Mn\n0.874491 0.624833 0.750804 Mn\n0.375167 0.125509 0.249196 Mn\n0.852691 0.852691 0.264887 O\n0.517717 0.739098 0.488158 O\n0.628289 0.628289 0.267034 O\n0.371711 0.371711 0.732966 O\n0.013306 0.279928 0.977049 O\n0.260902 0.482283 0.511842 O\n0.147309 0.147309 0.735113 O\n0.898618 0.393419 0.749135 O\n0.357711 0.357711 0.260840 O\n0.032146 0.260366 0.481514 O\n0.720072 0.986694 0.022951 O\n0.493260 0.220092 0.019962 O\n0.143755 0.143755 0.252540 O\n0.391610 0.893163 0.238006 O\n0.608390 0.106837 0.761994 O\n0.856245 0.856245 0.747460 O\n0.967854 0.739634 0.518486 O\n0.739634 0.967854 0.518486 O\n0.506740 0.779908 0.980038 O\n0.279928 0.013306 0.977049 O\n0.642289 0.642289 0.739160 O\n0.393419 0.898618 0.749135 O\n0.101382 0.606581 0.250865 O\n0.220092 0.493260 0.019962 O\n0.739098 0.517717 0.488158 O\n0.986694 0.720072 0.022951 O\n0.893163 0.391610 0.238006 O\n0.106837 0.608390 0.761994 O\n0.779908 0.506740 0.980038 O\n0.482283 0.260902 0.511842 O\n0.606581 0.101382 0.250865 O\n0.260366 0.032146 0.481514 O\n",
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"formula_full": "Li11 Mn13 O32",
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},
{
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{
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{
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{
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}