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{
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"results": [
{
"id": "mp-1228873",
"created_at": "2022-09-04T14:42:39.795546Z",
"structure_string": "Ba8 Ge43 Pd3\n1.0\n7.730249 -7.765129 0.000000\n7.730249 7.765129 0.000000\n-0.069917 0.000000 10.956691\nBa Ge Pd\n8 43 3\ndirect\n0.748294 0.748294 0.748294 Ba\n0.251706 0.251706 0.251706 Ba\n0.000000 0.254237 0.745763 Ba\n0.254237 0.745763 0.000000 Ba\n0.745763 0.000000 0.254237 Ba\n0.500000 0.254217 0.745783 Ba\n0.254217 0.745783 0.500000 Ba\n0.745783 0.500000 0.254217 Ba\n0.750387 0.056954 0.865215 Ge\n0.056954 0.865215 0.750388 Ge\n0.865215 0.750388 0.056954 Ge\n0.749834 0.434559 0.626212 Ge\n0.434559 0.626212 0.749834 Ge\n0.626212 0.749834 0.434559 Ge\n0.750168 0.067204 0.627886 Ge\n0.443500 0.865477 0.749823 Ge\n0.749823 0.443500 0.865477 Ge\n0.067204 0.627886 0.750168 Ge\n0.865477 0.749823 0.443500 Ge\n0.627886 0.750168 0.067204 Ge\n0.134523 0.556500 0.250177 Ge\n0.249832 0.372114 0.932796 Ge\n0.943046 0.249613 0.134785 Ge\n0.372114 0.932796 0.249832 Ge\n0.250177 0.134523 0.556500 Ge\n0.565441 0.250166 0.373788 Ge\n0.373788 0.565441 0.250166 Ge\n0.250166 0.373788 0.565441 Ge\n0.134785 0.943046 0.249613 Ge\n0.249612 0.134785 0.943046 Ge\n0.556500 0.250177 0.134523 Ge\n0.932796 0.249832 0.372114 Ge\n0.934371 0.934371 0.934371 Ge\n0.567215 0.567215 0.567215 Ge\n0.566430 0.934194 0.566871 Ge\n0.935177 0.566853 0.934370 Ge\n0.934194 0.566871 0.566430 Ge\n0.566853 0.934370 0.935177 Ge\n0.566871 0.566430 0.934194 Ge\n0.934370 0.935177 0.566853 Ge\n0.065630 0.433147 0.064823 Ge\n0.433129 0.065806 0.433570 Ge\n0.432785 0.432785 0.432785 Ge\n0.065629 0.065629 0.065629 Ge\n0.433147 0.064823 0.065630 Ge\n0.065806 0.433570 0.433129 Ge\n0.064823 0.065630 0.433147 Ge\n0.433570 0.433129 0.065806 Ge\n0.000000 0.749397 0.250603 Ge\n0.749397 0.250603 0.000000 Ge\n0.250603 0.000000 0.749397 Ge\n0.500000 0.750394 0.249606 Pd\n0.750394 0.249606 0.500000 Pd\n0.249606 0.500000 0.750394 Pd\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"Pd"
],
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"density": 5.733065489880365,
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"volume": 1315.3810100743049,
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"formula_full": "Ba8 Ge43 Pd3",
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"formula_anonymous": "A3B8C43",
"energy": -240.32109175,
"energy_per_atom": -4.450390587962963,
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"updated_at": "2021-11-28T01:35:53.627000Z",
"spacegroup": 155
},
{
"id": "mp-1214450",
"created_at": "2022-09-04T14:42:39.803623Z",
"structure_string": "Ba1 Nb6 H1 O16\n1.0\n-1.929477 4.418660 10.825792\n1.929477 -4.418660 10.825792\n1.929477 4.418660 -10.825792\nBa Nb H O\n1 6 1 16\ndirect\n0.500000 0.000000 0.500000 Ba\n0.677482 0.371113 0.306369 Nb\n0.322518 0.628887 0.693631 Nb\n0.064744 0.371113 0.693631 Nb\n0.935256 0.628887 0.306369 Nb\n0.240333 0.240333 0.000000 Nb\n0.759667 0.759667 0.000000 Nb\n0.000000 0.000000 0.000000 H\n0.452576 0.295517 0.157058 O\n0.547424 0.704483 0.842942 O\n0.138459 0.295517 0.842942 O\n0.861541 0.704483 0.157058 O\n0.085451 0.585451 0.500000 O\n0.914549 0.414549 0.500000 O\n0.602417 0.432570 0.169847 O\n0.397583 0.567430 0.830153 O\n0.262723 0.432570 0.830153 O\n0.737277 0.567430 0.169847 O\n0.316366 0.153179 0.163187 O\n0.683634 0.846821 0.836813 O\n0.989992 0.153179 0.836813 O\n0.010008 0.846821 0.163187 O\n0.212727 0.712727 0.500000 O\n0.787273 0.287273 0.500000 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"Nb",
"H",
"O"
],
"chemical_system": "Ba-H-Nb-O",
"density": 4.28083349930563,
"density_atomic": 0.06500718801212631,
"volume": 369.1899424341057,
"volume_molar": 9.263807502143674,
"formula_full": "Ba1 Nb6 H1 O16",
"formula_reduced": "BaNb6HO16",
"formula_anonymous": "ABC6D16",
"energy": -214.16968247,
"energy_per_atom": -8.923736769583334,
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"updated_at": "2021-11-28T01:35:50.539000Z",
"spacegroup": 71
},
{
"id": "mp-758707",
"created_at": "2022-09-04T14:42:39.805043Z",
"structure_string": "Li8 Mn12 W4 O32\n1.0\n8.510854 0.000000 0.000000\n0.000000 8.522053 0.000000\n0.000000 0.000000 9.099242\nLi Mn W O\n8 12 4 32\ndirect\n0.753883 0.751116 0.747351 Li\n0.502218 0.489728 0.500505 Li\n0.002218 0.010272 0.499495 Li\n0.253883 0.748884 0.252649 Li\n0.746117 0.248884 0.247351 Li\n0.997782 0.510272 0.000505 Li\n0.497782 0.989728 0.999495 Li\n0.246117 0.251116 0.752649 Li\n0.130312 0.605801 0.635665 Mn\n0.872106 0.364148 0.625201 Mn\n0.620967 0.128936 0.620108 Mn\n0.120967 0.371064 0.379892 Mn\n0.372106 0.135852 0.374799 Mn\n0.630312 0.894199 0.364335 Mn\n0.369688 0.394199 0.135665 Mn\n0.627894 0.635852 0.125201 Mn\n0.879033 0.871064 0.120108 Mn\n0.379033 0.628936 0.879892 Mn\n0.127894 0.864148 0.874799 Mn\n0.869688 0.105801 0.864335 Mn\n0.371465 0.875645 0.617006 W\n0.871465 0.624355 0.382994 W\n0.128535 0.124355 0.117006 W\n0.628535 0.375645 0.882994 W\n0.382713 0.653713 0.616422 O\n0.148868 0.880568 0.629686 O\n0.849872 0.137119 0.632123 O\n0.872205 0.603838 0.595604 O\n0.634539 0.361295 0.654386 O\n0.095956 0.364054 0.616317 O\n0.388255 0.108069 0.631245 O\n0.606007 0.896921 0.621067 O\n0.106007 0.603079 0.378933 O\n0.888255 0.391931 0.368755 O\n0.595956 0.135946 0.383683 O\n0.134539 0.138705 0.345614 O\n0.372205 0.896162 0.404396 O\n0.349872 0.362881 0.367877 O\n0.648868 0.619432 0.370314 O\n0.882713 0.846287 0.383578 O\n0.117287 0.346287 0.116422 O\n0.351132 0.119432 0.129686 O\n0.650128 0.862881 0.132123 O\n0.627795 0.396162 0.095604 O\n0.865461 0.638705 0.154386 O\n0.404044 0.635946 0.116317 O\n0.111745 0.891931 0.131245 O\n0.893993 0.103079 0.121067 O\n0.393993 0.396921 0.878933 O\n0.611745 0.608069 0.868755 O\n0.904044 0.864054 0.883683 O\n0.365461 0.861295 0.845614 O\n0.127795 0.103838 0.904396 O\n0.150128 0.637119 0.867877 O\n0.851132 0.380568 0.870314 O\n0.617287 0.153713 0.883578 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"Mn",
"W",
"O"
],
"chemical_system": "Li-Mn-O-W",
"density": 4.936887800472142,
"density_atomic": 0.08485265587663636,
"volume": 659.9675569544459,
"volume_molar": 7.09717415180891,
"formula_full": "Li8 Mn12 W4 O32",
"formula_reduced": "Li2Mn3WO8",
"formula_anonymous": "AB2C3D8",
"energy": -455.47191818,
"energy_per_atom": -8.133427110357143,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.574000Z",
"spacegroup": 19
},
{
"id": "mp-731583",
"created_at": "2022-09-04T14:42:39.807803Z",
"structure_string": "Ca16 V14 Zn2 Bi2 O56\n1.0\n5.479825 9.466411 0.000000\n-5.479825 9.466411 0.000000\n0.000000 6.322472 12.686000\nCa V Zn Bi O\n16 14 2 2 56\ndirect\n0.931730 0.428306 0.797521 Ca\n0.933806 0.837382 0.798378 Ca\n0.943660 0.031597 0.975065 Ca\n0.340611 0.434325 0.798582 Ca\n0.551088 0.445166 0.977381 Ca\n0.525708 0.053140 0.981158 Ca\n0.837382 0.933806 0.298378 Ca\n0.434325 0.340611 0.298582 Ca\n0.428306 0.931730 0.297521 Ca\n0.558417 0.651137 0.698264 Ca\n0.149842 0.089293 0.698665 Ca\n0.651137 0.558417 0.198264 Ca\n0.089293 0.149842 0.198665 Ca\n0.445166 0.551088 0.477381 Ca\n0.053140 0.525708 0.481158 Ca\n0.031597 0.943660 0.475065 Ca\n0.732836 0.235960 0.796943 V\n0.813639 0.276310 0.095157 V\n0.776281 0.813847 0.094431 V\n0.312878 0.315196 0.095257 V\n0.724122 0.190956 0.407710 V\n0.689062 0.678578 0.407148 V\n0.813847 0.776281 0.594431 V\n0.178056 0.223981 0.408158 V\n0.315196 0.312878 0.595257 V\n0.276310 0.813639 0.595157 V\n0.678578 0.689062 0.907148 V\n0.223981 0.178056 0.908158 V\n0.190956 0.724122 0.907710 V\n0.235960 0.732836 0.296943 V\n0.998250 0.497446 0.002311 Zn\n0.497446 0.998250 0.502311 Zn\n0.594373 0.060573 0.702046 Bi\n0.060573 0.594373 0.202046 Bi\n0.900611 0.242242 0.760719 O\n0.738993 0.093361 0.759585 O\n0.594997 0.402149 0.760600 O\n0.826020 0.314227 0.962612 O\n0.814278 0.897984 0.962657 O\n0.687841 0.188621 0.933832 O\n0.883478 0.370799 0.119895 O\n0.868789 0.624279 0.117507 O\n0.916992 0.091267 0.133344 O\n0.835781 0.872126 0.159122 O\n0.396942 0.327007 0.963438 O\n0.630814 0.330204 0.156508 O\n0.591037 0.858891 0.132972 O\n0.900371 0.099098 0.336804 O\n0.381953 0.133373 0.157182 O\n0.349715 0.424403 0.134310 O\n0.880887 0.613145 0.362523 O\n0.124380 0.380771 0.118806 O\n0.599091 0.663529 0.336027 O\n0.897984 0.814278 0.462657 O\n0.619647 0.121078 0.393203 O\n0.621200 0.867083 0.391341 O\n0.643531 0.378047 0.362991 O\n0.366551 0.119751 0.391923 O\n0.164891 0.404681 0.337107 O\n0.738068 0.134863 0.536054 O\n0.872126 0.835781 0.659122 O\n0.858891 0.591037 0.632972 O\n0.631734 0.596941 0.533755 O\n0.327007 0.396942 0.463438 O\n0.624279 0.868789 0.617507 O\n0.314227 0.826020 0.462612 O\n0.113484 0.144927 0.364413 O\n0.380771 0.124380 0.618806 O\n0.370799 0.883478 0.619895 O\n0.424403 0.349715 0.634310 O\n0.330204 0.630814 0.656508 O\n0.867083 0.621200 0.891341 O\n0.096802 0.236524 0.534897 O\n0.663529 0.599091 0.836027 O\n0.133373 0.381953 0.657182 O\n0.091267 0.916992 0.633344 O\n0.613145 0.880887 0.862523 O\n0.404681 0.164891 0.837107 O\n0.378047 0.643531 0.862991 O\n0.099098 0.900371 0.836804 O\n0.596941 0.631734 0.033755 O\n0.119751 0.366551 0.891923 O\n0.121078 0.619647 0.893203 O\n0.144927 0.113484 0.864413 O\n0.236524 0.096802 0.034897 O\n0.134863 0.738068 0.036054 O\n0.402149 0.594997 0.260600 O\n0.242242 0.900611 0.260719 O\n0.093361 0.738993 0.259585 O\n0.188621 0.687841 0.433832 O\n",
"nsites": 90,
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"elements": [
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"V",
"Zn",
"Bi",
"O"
],
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"density": 3.531606242487253,
"density_atomic": 0.06838104937396312,
"volume": 1316.1541219966791,
"volume_molar": 8.806739316131349,
"formula_full": "Ca16 V14 Zn2 Bi2 O56",
"formula_reduced": "Ca8V7ZnBiO28",
"formula_anonymous": "ABC7D8E28",
"energy": -700.1035844300001,
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"updated_at": "2021-11-28T01:35:50.848000Z",
"spacegroup": 9
},
{
"id": "mp-777875",
"created_at": "2022-09-04T14:42:39.810225Z",
"structure_string": "Li4 Fe4 F16\n1.0\n4.564322 0.000000 0.000000\n0.000000 4.892690 0.000000\n0.000000 0.000000 11.700810\nLi Fe F\n4 4 16\ndirect\n0.000000 0.250000 0.057862 Li\n0.000000 0.750000 0.942138 Li\n0.500000 0.250000 0.557862 Li\n0.500000 0.750000 0.442138 Li\n0.000000 0.250000 0.324794 Fe\n0.000000 0.750000 0.675206 Fe\n0.500000 0.250000 0.824794 Fe\n0.500000 0.750000 0.175206 Fe\n0.229751 0.426862 0.193820 F\n0.229751 0.926862 0.806180 F\n0.251703 0.915969 0.065847 F\n0.251703 0.415969 0.934153 F\n0.248297 0.915969 0.565847 F\n0.248297 0.415969 0.434153 F\n0.270249 0.926862 0.306180 F\n0.270249 0.426862 0.693820 F\n0.729751 0.073138 0.693820 F\n0.729751 0.573138 0.306180 F\n0.751703 0.084031 0.434153 F\n0.751703 0.584031 0.565847 F\n0.748297 0.584031 0.065847 F\n0.748297 0.084031 0.934153 F\n0.770249 0.073138 0.193820 F\n0.770249 0.573138 0.806180 F\n",
"nsites": 24,
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"elements": [
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"Fe",
"F"
],
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"density": 3.5277260990513883,
"density_atomic": 0.09184834592025087,
"volume": 261.300296260517,
"volume_molar": 6.556613186293896,
"formula_full": "Li4 Fe4 F16",
"formula_reduced": "LiFeF4",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:35:53.565000Z",
"spacegroup": 60
},
{
"id": "mp-680564",
"created_at": "2022-09-04T14:42:39.822993Z",
"structure_string": "Ce4 Mg34\n1.0\n5.159492 -8.936502 0.000000\n5.159492 8.936502 0.000000\n0.000000 0.000000 10.156516\nCe Mg\n4 34\ndirect\n0.000000 0.000000 0.250000 Ce\n0.000000 0.000000 0.750000 Ce\n0.666667 0.333333 0.250000 Ce\n0.333333 0.666667 0.750000 Ce\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.834761 0.165239 0.497899 Mg\n0.330479 0.165239 0.002101 Mg\n0.165239 0.330479 0.502101 Mg\n0.667096 0.662231 0.750000 Mg\n0.666667 0.333333 0.894704 Mg\n0.333333 0.666667 0.394704 Mg\n0.669521 0.834761 0.997899 Mg\n0.337769 0.332904 0.750000 Mg\n0.004865 0.337769 0.250000 Mg\n0.834761 0.165239 0.002101 Mg\n0.662231 0.995135 0.250000 Mg\n0.995135 0.662231 0.750000 Mg\n0.330479 0.165239 0.497899 Mg\n0.834761 0.669521 0.497899 Mg\n0.165239 0.330479 0.997899 Mg\n0.834761 0.669521 0.002101 Mg\n0.666667 0.333333 0.605296 Mg\n0.669521 0.834761 0.502101 Mg\n0.000000 0.500000 0.000000 Mg\n0.332904 0.995135 0.250000 Mg\n0.332904 0.337769 0.250000 Mg\n0.333333 0.666667 0.105296 Mg\n0.165239 0.834761 0.502101 Mg\n0.004865 0.667096 0.250000 Mg\n0.667096 0.004865 0.750000 Mg\n0.165239 0.834761 0.997899 Mg\n0.662231 0.667096 0.250000 Mg\n0.500000 0.500000 0.000000 Mg\n0.995135 0.332904 0.750000 Mg\n0.337769 0.004865 0.750000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n",
"nsites": 38,
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"elements": [
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],
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"density": 2.458806343467538,
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"volume": 936.5894317002146,
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"formula_full": "Ce4 Mg34",
"formula_reduced": "Ce2Mg17",
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"energy": -77.31107103,
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"updated_at": "2021-11-28T01:36:03.651000Z",
"spacegroup": 194
},
{
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