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{
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{
"id": "mp-1147568",
"created_at": "2022-09-04T14:39:09.956347Z",
"structure_string": "Sr3 Fe2 O4 F3\n1.0\n-2.016310 2.016310 10.562786\n2.016310 -2.016310 10.562786\n2.016310 2.016310 -10.562786\nSr Fe O F\n3 2 4 3\ndirect\n0.500000 0.500000 0.000000 Sr\n0.671979 0.671979 0.000000 Sr\n0.328021 0.328021 0.000000 Sr\n0.901361 0.901361 0.000000 Fe\n0.098639 0.098639 0.000000 Fe\n0.899983 0.399983 0.500000 O\n0.600017 0.100017 0.500000 O\n0.100017 0.600017 0.500000 O\n0.399983 0.899983 0.500000 O\n0.000000 0.000000 0.000000 F\n0.791170 0.791170 0.000000 F\n0.208830 0.208830 0.000000 F\n",
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"volume": 171.77228011910736,
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"formula_full": "Sr3 Fe2 O4 F3",
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"spacegroup": 139
},
{
"id": "mp-1175969",
"created_at": "2022-09-04T14:39:09.958572Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.825611 -0.093843 1.901801\n2.079340 9.792615 -2.239144\n-0.168356 -0.090971 5.942733\nLi Mn Co O\n9 2 5 16\ndirect\n0.498387 0.128012 0.939539 Li\n0.499132 0.379447 0.314011 Li\n0.487786 0.621813 0.679613 Li\n0.509685 0.866442 0.049769 Li\n0.500500 0.131283 0.445392 Li\n0.503869 0.376940 0.812756 Li\n0.492331 0.627453 0.198332 Li\n0.500043 0.865892 0.556316 Li\n0.005565 0.745591 0.623516 Li\n0.995027 0.998035 0.993789 Mn\n0.994362 0.997226 0.496515 Mn\n0.995605 0.253198 0.374219 Co\n0.007440 0.500890 0.752031 Co\n0.999155 0.748493 0.125014 Co\n0.001979 0.251113 0.874635 Co\n0.006825 0.504842 0.260560 Co\n0.236429 0.067218 0.738825 O\n0.223424 0.320074 0.116223 O\n0.234930 0.558170 0.489517 O\n0.230923 0.819867 0.869360 O\n0.204246 0.064915 0.214317 O\n0.226050 0.314465 0.610251 O\n0.234208 0.572363 0.000439 O\n0.210137 0.815511 0.327503 O\n0.767509 0.181713 0.133474 O\n0.771221 0.433188 0.511671 O\n0.799707 0.682428 0.926271 O\n0.756741 0.929995 0.253244 O\n0.769274 0.184502 0.633352 O\n0.780436 0.430588 0.007071 O\n0.774318 0.682885 0.383237 O\n0.782755 0.945447 0.789239 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.23119787088423,
"density_atomic": 0.11277816891586093,
"volume": 283.7428582820303,
"volume_molar": 5.339810725684744,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.23380246,
"energy_per_atom": -6.507306326875,
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"updated_at": "2021-11-28T01:34:43.570000Z",
"spacegroup": 1
},
{
"id": "mp-548402",
"created_at": "2022-09-04T14:39:09.964677Z",
"structure_string": "Na1 W2 Br6 O2\n1.0\n3.722999 0.000000 0.843999\n1.363802 8.541736 2.617412\n-0.090192 0.318271 9.031187\nNa W Br O\n1 2 6 2\ndirect\n0.500000 0.500066 0.499933 Na\n0.000000 0.138629 0.861371 W\n0.000000 0.861324 0.138676 W\n0.121288 0.200433 0.556991 Br\n0.852207 0.147785 0.147802 Br\n0.878712 0.443008 0.799568 Br\n0.878681 0.799613 0.443025 Br\n0.121318 0.556976 0.200387 Br\n0.147793 0.852199 0.852215 Br\n0.500000 0.861842 0.138158 O\n0.500000 0.138125 0.861875 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Na",
"W",
"Br",
"O"
],
"chemical_system": "Br-Na-O-W",
"density": 5.253884027796089,
"density_atomic": 0.038580954177596036,
"volume": 285.1147731952078,
"volume_molar": 15.609102699427423,
"formula_full": "Na1 W2 Br6 O2",
"formula_reduced": "NaW2(Br3O)2",
"formula_anonymous": "AB2C2D6",
"energy": -60.387618,
"energy_per_atom": -5.489783454545455,
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"updated_at": "2021-11-28T01:34:33.537000Z",
"spacegroup": 71
},
{
"id": "mp-603940",
"created_at": "2022-09-04T14:39:09.965154Z",
"structure_string": "Fe2 H24 C8 N2 Cl8\n1.0\n6.596560 0.000000 0.000000\n0.000000 6.698621 0.000000\n0.000000 0.000000 14.669482\nFe H C N Cl\n2 24 8 2 8\ndirect\n0.421730 0.948955 0.750000 Fe\n0.578270 0.948955 0.250000 Fe\n0.305758 0.629760 0.524733 H\n0.076530 0.390022 0.373432 H\n0.762919 0.626605 0.592800 H\n0.694242 0.629760 0.475267 H\n0.819049 0.471291 0.118481 H\n0.237081 0.626605 0.407200 H\n0.100296 0.255724 0.942819 H\n0.148044 0.821263 0.479557 H\n0.148044 0.821263 0.020443 H\n0.305758 0.629760 0.975267 H\n0.180951 0.471291 0.881519 H\n0.899704 0.255724 0.057181 H\n0.899704 0.255724 0.442819 H\n0.923470 0.390022 0.626568 H\n0.851956 0.821263 0.520443 H\n0.100296 0.255724 0.557181 H\n0.237081 0.626605 0.092800 H\n0.180951 0.471291 0.618481 H\n0.851956 0.821263 0.979557 H\n0.819049 0.471291 0.381519 H\n0.694242 0.629760 0.024733 H\n0.076530 0.390022 0.126568 H\n0.762919 0.626605 0.907200 H\n0.923470 0.390022 0.873432 H\n0.055190 0.403296 0.918495 C\n0.815332 0.663486 0.524089 C\n0.184668 0.663486 0.024089 C\n0.944810 0.403296 0.418495 C\n0.055190 0.403296 0.581505 C\n0.944810 0.403296 0.081505 C\n0.184668 0.663486 0.475911 C\n0.815332 0.663486 0.975911 C\n0.000000 0.534844 0.500000 N\n0.000000 0.534844 0.000000 N\n0.504998 0.622826 0.250000 Cl\n0.458398 0.087142 0.375907 Cl\n0.541602 0.087142 0.624093 Cl\n0.541602 0.087142 0.875907 Cl\n0.495002 0.622826 0.750000 Cl\n0.458398 0.087142 0.124093 Cl\n0.913302 0.983093 0.250000 Cl\n0.086698 0.983093 0.750000 Cl\n",
"nsites": 44,
"nelements": 5,
"elements": [
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"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Fe-H-N",
"density": 1.3925592663566078,
"density_atomic": 0.06787892789880849,
"volume": 648.2129485838911,
"volume_molar": 8.871885497333716,
"formula_full": "Fe2 H24 C8 N2 Cl8",
"formula_reduced": "FeH12C4NCl4",
"formula_anonymous": "ABC4D4E12",
"energy": -223.48316399,
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"updated_at": "2021-11-28T01:34:27.458000Z",
"spacegroup": 28
},
{
"id": "mp-22689",
"created_at": "2022-09-04T14:39:09.969263Z",
"structure_string": "Zr1 Sn1 Pd1\n1.0\n0.000000 3.255883 3.255883\n3.255883 0.000000 3.255883\n3.255883 3.255883 0.000000\nZr Sn Pd\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 3,
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"elements": [
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"Pd"
],
"chemical_system": "Pd-Sn-Zr",
"density": 7.610024613589718,
"density_atomic": 0.04345951632595696,
"volume": 69.02976042115309,
"volume_molar": 13.85689779617536,
"formula_full": "Zr1 Sn1 Pd1",
"formula_reduced": "ZrSnPd",
"formula_anonymous": "ABC",
"energy": -18.49454288,
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"updated_at": "2021-11-28T01:34:30.880000Z",
"spacegroup": 216
},
{
"id": "mp-699464",
"created_at": "2022-09-04T14:39:09.972947Z",
"structure_string": "Ca12 Be8 Si12 H8 O48\n1.0\n9.899284 0.000000 0.000000\n0.000000 9.899284 0.000000\n0.000000 0.000000 9.959953\nCa Be Si H O\n12 8 12 8 48\ndirect\n0.205944 0.814337 0.990281 Ca\n0.794056 0.185663 0.990281 Ca\n0.314337 0.294056 0.490281 Ca\n0.685663 0.705944 0.490281 Ca\n0.294056 0.685663 0.509719 Ca\n0.705944 0.314337 0.509719 Ca\n0.185663 0.205944 0.009719 Ca\n0.814337 0.794056 0.009719 Ca\n0.500000 0.000000 0.990326 Ca\n0.500000 0.000000 0.490326 Ca\n0.000000 0.500000 0.509674 Ca\n0.000000 0.500000 0.009674 Ca\n0.482031 0.787487 0.723459 Be\n0.517969 0.212513 0.723459 Be\n0.287487 0.017969 0.223459 Be\n0.712513 0.982031 0.223459 Be\n0.017969 0.712513 0.776541 Be\n0.982031 0.287487 0.776541 Be\n0.212513 0.482031 0.276541 Be\n0.787487 0.517969 0.276541 Be\n0.487068 0.788430 0.220704 Si\n0.512932 0.211570 0.220704 Si\n0.288430 0.012932 0.720704 Si\n0.711570 0.987068 0.720704 Si\n0.012932 0.711570 0.279296 Si\n0.987068 0.288430 0.279296 Si\n0.211570 0.487068 0.779296 Si\n0.788430 0.512932 0.779296 Si\n0.000000 0.000000 0.239468 Si\n0.500000 0.500000 0.739468 Si\n0.500000 0.500000 0.260532 Si\n0.000000 0.000000 0.760532 Si\n0.706041 0.504508 0.070296 H\n0.293959 0.495492 0.070296 H\n0.004508 0.793959 0.570296 H\n0.995492 0.206041 0.570296 H\n0.793959 0.995492 0.429704 H\n0.206041 0.004508 0.429704 H\n0.495492 0.706041 0.929704 H\n0.504508 0.293959 0.929704 H\n0.640815 0.123086 0.162813 O\n0.359185 0.876914 0.162813 O\n0.623086 0.859185 0.662813 O\n0.376914 0.140815 0.662813 O\n0.859185 0.376914 0.337187 O\n0.140815 0.623086 0.337187 O\n0.876914 0.640815 0.837187 O\n0.123086 0.359185 0.837187 O\n0.625362 0.855733 0.156383 O\n0.374638 0.144267 0.156383 O\n0.355733 0.874638 0.656383 O\n0.644267 0.125362 0.656383 O\n0.874638 0.644267 0.343617 O\n0.125362 0.355733 0.343617 O\n0.144267 0.625362 0.843617 O\n0.855733 0.374638 0.843617 O\n0.863001 0.982501 0.149313 O\n0.136999 0.017499 0.149313 O\n0.482501 0.636999 0.649313 O\n0.517499 0.363001 0.649313 O\n0.636999 0.517499 0.350687 O\n0.363001 0.482501 0.350687 O\n0.017499 0.863001 0.850687 O\n0.982501 0.136999 0.850687 O\n0.522713 0.368252 0.159775 O\n0.477287 0.631748 0.159775 O\n0.868252 0.977287 0.659775 O\n0.131748 0.022713 0.659775 O\n0.977287 0.131748 0.340225 O\n0.022713 0.868252 0.340225 O\n0.631748 0.522713 0.840225 O\n0.368252 0.477287 0.840225 O\n0.785256 0.541621 0.115251 O\n0.214744 0.458379 0.115251 O\n0.041621 0.714744 0.615251 O\n0.958379 0.285256 0.615251 O\n0.714744 0.958379 0.384749 O\n0.285256 0.041621 0.384749 O\n0.458379 0.785256 0.884749 O\n0.541621 0.214744 0.884749 O\n0.016608 0.716649 0.115809 O\n0.983392 0.283351 0.115809 O\n0.216649 0.483392 0.615809 O\n0.783351 0.516608 0.615809 O\n0.483392 0.783351 0.384191 O\n0.516608 0.216649 0.384191 O\n0.283351 0.016608 0.884191 O\n0.716649 0.983392 0.884191 O\n",
"nsites": 88,
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"volume": 976.0337983743392,
"volume_molar": 6.679332864008783,
"formula_full": "Ca12 Be8 Si12 H8 O48",
"formula_reduced": "Ca3Be2Si3(HO6)2",
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"updated_at": "2021-11-28T01:34:40.231000Z",
"spacegroup": 86
},
{
"id": "mp-1042855",
"created_at": "2022-09-04T14:39:09.975171Z",
"structure_string": "Ca4 Mo6 O16\n1.0\n3.226366 -5.588230 0.000000\n3.226366 5.588230 0.000000\n0.000000 0.000000 10.367043\nCa Mo O\n4 6 16\ndirect\n0.666667 0.333333 0.027308 Ca\n0.333333 0.666667 0.527308 Ca\n0.666667 0.333333 0.413699 Ca\n0.333333 0.666667 0.913699 Ca\n0.671912 0.835956 0.244487 Mo\n0.835956 0.164044 0.744487 Mo\n0.164044 0.328088 0.244487 Mo\n0.835956 0.671912 0.744487 Mo\n0.328088 0.164044 0.744487 Mo\n0.164044 0.835956 0.244487 Mo\n0.838394 0.161606 0.157504 O\n0.676787 0.838394 0.657504 O\n0.161606 0.323213 0.657504 O\n0.838394 0.676787 0.157504 O\n0.323213 0.161606 0.157504 O\n0.161606 0.838394 0.657504 O\n0.525844 0.474156 0.854513 O\n0.051688 0.525844 0.354513 O\n0.474156 0.948312 0.354513 O\n0.525844 0.051688 0.854513 O\n0.000000 0.000000 0.347466 O\n0.000000 0.000000 0.847466 O\n0.333333 0.666667 0.135518 O\n0.948312 0.474156 0.854513 O\n0.474156 0.525844 0.354513 O\n0.666667 0.333333 0.635518 O\n",
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"formula_full": "Ca4 Mo6 O16",
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{
"id": "mp-754035",
"created_at": "2022-09-04T14:39:09.984365Z",
"structure_string": "Li4 Fe2 Ni3 O10\n1.0\n5.042113 0.000000 0.000000\n-0.822561 5.014876 0.000000\n-2.443855 -2.149529 7.051849\nLi Fe Ni O\n4 2 3 10\ndirect\n0.075666 0.770294 0.586970 Li\n0.699064 0.600266 0.217401 Li\n0.300936 0.399734 0.782599 Li\n0.924334 0.229706 0.413030 Li\n0.302623 0.897051 0.312972 Fe\n0.697377 0.102949 0.687028 Fe\n0.500000 0.000000 0.000000 Ni\n0.099199 0.299913 0.097790 Ni\n0.900801 0.700087 0.902210 Ni\n0.898468 0.941372 0.136929 O\n0.697338 0.888512 0.446942 O\n0.281721 0.670069 0.046161 O\n0.090780 0.542066 0.319925 O\n0.539027 0.776691 0.781321 O\n0.460973 0.223309 0.218679 O\n0.909220 0.457934 0.680075 O\n0.718279 0.329931 0.953839 O\n0.302662 0.111488 0.553058 O\n0.101532 0.058628 0.863071 O\n",
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"formula_full": "Li4 Fe2 Ni3 O10",
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{
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{
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{
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{
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}