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{
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{
"id": "mp-16897",
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"structure_string": "Sr16 Sb24\n1.0\n13.114689 0.000000 0.000000\n0.000000 6.739093 0.000000\n0.000000 0.010654 15.347865\nSr Sb\n16 24\ndirect\n0.876099 0.253754 0.996446 Sr\n0.376099 0.746246 0.503554 Sr\n0.123901 0.746246 0.003554 Sr\n0.623901 0.253754 0.496446 Sr\n0.873016 0.753088 0.495959 Sr\n0.373016 0.246912 0.004041 Sr\n0.126984 0.246912 0.504041 Sr\n0.626984 0.753088 0.995959 Sr\n0.721397 0.994151 0.244316 Sr\n0.221397 0.005849 0.255684 Sr\n0.278603 0.005849 0.755684 Sr\n0.778603 0.994151 0.744316 Sr\n0.528572 0.492609 0.252484 Sr\n0.028572 0.507391 0.247516 Sr\n0.471428 0.507391 0.747516 Sr\n0.971428 0.492609 0.752484 Sr\n0.631487 0.262802 0.071697 Sb\n0.131487 0.737198 0.428303 Sb\n0.368513 0.737198 0.928303 Sb\n0.868513 0.262802 0.571697 Sb\n0.778546 0.535384 0.159305 Sb\n0.278546 0.464616 0.340695 Sb\n0.221454 0.464616 0.840695 Sb\n0.721454 0.535384 0.659305 Sb\n0.795388 0.419605 0.343171 Sb\n0.295388 0.580395 0.156829 Sb\n0.204612 0.580395 0.656829 Sb\n0.704612 0.419605 0.843171 Sb\n0.954723 0.084792 0.345884 Sb\n0.454723 0.915208 0.154116 Sb\n0.045277 0.915208 0.654116 Sb\n0.545277 0.084792 0.845884 Sb\n0.968771 0.965963 0.162009 Sb\n0.468771 0.034037 0.337991 Sb\n0.031229 0.034037 0.837991 Sb\n0.531229 0.965963 0.662009 Sb\n0.616665 0.764348 0.423442 Sb\n0.116665 0.235652 0.076558 Sb\n0.383335 0.235652 0.576558 Sb\n0.883335 0.764348 0.923442 Sb\n",
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"elements": [
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],
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"formula_full": "Sr16 Sb24",
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"spacegroup": 14
},
{
"id": "mp-569047",
"created_at": "2022-09-04T14:47:44.195987Z",
"structure_string": "Sm3 Tl3 Pd3\n1.0\n3.980402 -6.894259 0.000000\n3.980402 6.894259 0.000000\n0.000000 0.000000 3.855093\nSm Tl Pd\n3 3 3\ndirect\n0.000000 0.596980 0.500000 Sm\n0.596980 0.000000 0.500000 Sm\n0.403020 0.403020 0.500000 Sm\n0.000000 0.265660 0.000000 Tl\n0.265660 0.000000 0.000000 Tl\n0.734340 0.734340 0.000000 Tl\n0.000000 0.000000 0.500000 Pd\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n",
"nsites": 9,
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"elements": [
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"Tl",
"Pd"
],
"chemical_system": "Pd-Sm-Tl",
"density": 10.857896682837648,
"density_atomic": 0.042536634335938274,
"volume": 211.58232522397986,
"volume_molar": 14.157539386965617,
"formula_full": "Sm3 Tl3 Pd3",
"formula_reduced": "SmTlPd",
"formula_anonymous": "ABC",
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"spacegroup": 189
},
{
"id": "mp-1201859",
"created_at": "2022-09-04T14:47:44.206033Z",
"structure_string": "Er12 Ga42 Co14\n1.0\n0.000000 0.000000 4.136740\n16.593770 0.000000 0.000000\n0.000000 16.593770 0.000000\nEr Ga Co\n12 42 14\ndirect\n0.500000 0.107949 0.607949 Er\n0.500000 0.892051 0.392051 Er\n0.500000 0.392051 0.107949 Er\n0.500000 0.607949 0.892051 Er\n0.000000 0.657465 0.586759 Er\n0.000000 0.342535 0.413241 Er\n0.000000 0.842535 0.086759 Er\n0.000000 0.157465 0.913241 Er\n0.000000 0.586759 0.342535 Er\n0.000000 0.413241 0.657465 Er\n0.000000 0.086759 0.157465 Er\n0.000000 0.913241 0.842535 Er\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.000000 0.320513 0.820513 Ga\n0.000000 0.679487 0.179487 Ga\n0.000000 0.179487 0.320513 Ga\n0.000000 0.820513 0.679487 Ga\n0.500000 0.426203 0.926203 Ga\n0.500000 0.573797 0.073797 Ga\n0.500000 0.073797 0.426203 Ga\n0.500000 0.926203 0.573797 Ga\n0.000000 0.575117 0.757914 Ga\n0.000000 0.424883 0.242086 Ga\n0.000000 0.924883 0.257914 Ga\n0.000000 0.075117 0.742086 Ga\n0.000000 0.757914 0.424883 Ga\n0.000000 0.242086 0.575117 Ga\n0.000000 0.257914 0.075117 Ga\n0.000000 0.742086 0.924883 Ga\n0.500000 0.532317 0.612031 Ga\n0.500000 0.467683 0.387969 Ga\n0.500000 0.967683 0.112031 Ga\n0.500000 0.032317 0.887969 Ga\n0.500000 0.612031 0.467683 Ga\n0.500000 0.387969 0.532317 Ga\n0.500000 0.112031 0.032317 Ga\n0.500000 0.887969 0.967683 Ga\n0.500000 0.679467 0.708894 Ga\n0.500000 0.320533 0.291106 Ga\n0.500000 0.820533 0.208894 Ga\n0.500000 0.179467 0.791106 Ga\n0.500000 0.708894 0.320533 Ga\n0.500000 0.291106 0.679467 Ga\n0.500000 0.208894 0.179467 Ga\n0.500000 0.791106 0.820533 Ga\n0.500000 0.771874 0.544035 Ga\n0.500000 0.228126 0.455965 Ga\n0.500000 0.728126 0.044035 Ga\n0.500000 0.271874 0.955965 Ga\n0.500000 0.544035 0.228126 Ga\n0.500000 0.455965 0.771874 Ga\n0.500000 0.044035 0.271874 Ga\n0.500000 0.955965 0.728126 Ga\n0.000000 0.218708 0.718708 Co\n0.000000 0.781292 0.281292 Co\n0.000000 0.281292 0.218708 Co\n0.000000 0.718708 0.781292 Co\n0.000000 0.964359 0.648659 Co\n0.000000 0.035641 0.351341 Co\n0.000000 0.535641 0.148659 Co\n0.000000 0.464359 0.851341 Co\n0.000000 0.648659 0.035641 Co\n0.000000 0.351341 0.964359 Co\n0.000000 0.148659 0.464359 Co\n0.000000 0.851341 0.535641 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n",
"nsites": 68,
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"elements": [
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"Ga",
"Co"
],
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"density": 8.397767375906586,
"density_atomic": 0.05969810624456476,
"volume": 1139.0646082042358,
"volume_molar": 10.087657949029644,
"formula_full": "Er12 Ga42 Co14",
"formula_reduced": "Er6(Ga3Co)7",
"formula_anonymous": "A6B7C21",
"energy": -314.12993579,
"energy_per_atom": -4.619557879264706,
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"updated_at": "2021-11-28T01:38:20.912000Z",
"spacegroup": 127
},
{
"id": "mp-21518",
"created_at": "2022-09-04T14:47:44.437547Z",
"structure_string": "Ce3 Mg3 Tl3\n1.0\n3.885866 -6.730517 0.000000\n3.885866 6.730517 0.000000\n0.000000 0.000000 4.782213\nCe Mg Tl\n3 3 3\ndirect\n0.575663 0.575663 0.000000 Ce\n0.424337 0.000000 0.000000 Ce\n0.000000 0.424337 0.000000 Ce\n0.000000 0.756855 0.500000 Mg\n0.243145 0.243145 0.500000 Mg\n0.756855 0.000000 0.500000 Mg\n0.333333 0.666667 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.666667 0.333333 0.500000 Tl\n",
"nsites": 9,
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"elements": [
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"Mg",
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],
"chemical_system": "Ce-Mg-Tl",
"density": 7.344651117169693,
"density_atomic": 0.03597885616515773,
"volume": 250.1469184758488,
"volume_molar": 16.73799948602007,
"formula_full": "Ce3 Mg3 Tl3",
"formula_reduced": "CeMgTl",
"formula_anonymous": "ABC",
"energy": -31.60087445,
"energy_per_atom": -3.511208272222222,
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"updated_at": "2021-11-28T01:38:23.695000Z",
"spacegroup": 189
},
{
"id": "mp-1204373",
"created_at": "2022-09-04T14:47:44.304373Z",
"structure_string": "Tm4 Sb4 Mo8 O36\n1.0\n7.108820 6.498835 0.000000\n-7.108820 6.498835 0.000000\n0.000000 5.982253 8.946761\nTm Sb Mo O\n4 4 8 36\ndirect\n0.670873 0.329127 0.750000 Tm\n0.329127 0.670873 0.250000 Tm\n0.126419 0.873581 0.750000 Tm\n0.873581 0.126419 0.250000 Tm\n0.653027 0.616924 0.965898 Sb\n0.383076 0.346973 0.534102 Sb\n0.346973 0.383076 0.034102 Sb\n0.616924 0.653027 0.465898 Sb\n0.045642 0.259295 0.474210 Mo\n0.740705 0.954358 0.025790 Mo\n0.954358 0.740705 0.525790 Mo\n0.259295 0.045642 0.974210 Mo\n0.058342 0.433558 0.806705 Mo\n0.566442 0.941658 0.693295 Mo\n0.941658 0.566442 0.193295 Mo\n0.433558 0.058342 0.306705 Mo\n0.068022 0.094009 0.602141 O\n0.905991 0.931978 0.897859 O\n0.931978 0.905991 0.397859 O\n0.094009 0.068022 0.102141 O\n0.867516 0.297471 0.570254 O\n0.702529 0.132484 0.929746 O\n0.132484 0.702529 0.429746 O\n0.297471 0.867516 0.070254 O\n0.041028 0.220071 0.324650 O\n0.779929 0.958972 0.175350 O\n0.958972 0.779929 0.675350 O\n0.220071 0.041028 0.824650 O\n0.777815 0.593324 0.580317 O\n0.406676 0.222185 0.919683 O\n0.222185 0.406676 0.419683 O\n0.593324 0.777815 0.080317 O\n0.977281 0.305149 0.000591 O\n0.694851 0.022719 0.499409 O\n0.022719 0.694851 0.999410 O\n0.305149 0.977281 0.500591 O\n0.148501 0.622140 0.769740 O\n0.377860 0.851499 0.730260 O\n0.851499 0.377860 0.230260 O\n0.622140 0.148501 0.269740 O\n0.906317 0.444650 0.749574 O\n0.555350 0.093683 0.750426 O\n0.093683 0.555350 0.250426 O\n0.444650 0.906317 0.249574 O\n0.208647 0.360504 0.702759 O\n0.639496 0.791353 0.797241 O\n0.791353 0.639496 0.297241 O\n0.360504 0.208647 0.202759 O\n0.577506 0.457854 0.898431 O\n0.542146 0.422494 0.601569 O\n0.422494 0.542146 0.101569 O\n0.457854 0.577506 0.398431 O\n",
"nsites": 52,
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{
"id": "mp-582399",
"created_at": "2022-09-04T14:47:44.480124Z",
"structure_string": "Pu6 Pd10\n1.0\n3.619783 -4.615486 0.000000\n3.619783 4.615486 0.000000\n0.000000 0.000000 9.809962\nPu Pd\n6 10\ndirect\n0.797126 0.202874 0.000000 Pu\n0.202874 0.797126 0.500000 Pu\n0.202874 0.797126 0.000000 Pu\n0.627403 0.627403 0.250000 Pu\n0.372597 0.372597 0.750000 Pu\n0.797126 0.202874 0.500000 Pu\n0.933192 0.488492 0.750000 Pd\n0.066808 0.511508 0.250000 Pd\n0.685162 0.685162 0.548849 Pd\n0.974836 0.974836 0.750000 Pd\n0.314838 0.314838 0.048849 Pd\n0.488492 0.933192 0.750000 Pd\n0.511508 0.066808 0.250000 Pd\n0.025164 0.025164 0.250000 Pd\n0.685162 0.685162 0.951151 Pd\n0.314838 0.314838 0.451151 Pd\n",
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"formula_full": "Pu6 Pd10",
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{
"id": "mp-1077939",
"created_at": "2022-09-04T14:47:55.605757Z",
"structure_string": "Cr1 Te4 Rh2\n1.0\n2.051392 6.578354 0.000000\n-2.051392 6.578354 0.000000\n0.000000 3.734786 6.003291\nCr Te Rh\n1 4 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.367823 0.367823 0.965149 Te\n0.632177 0.632177 0.034851 Te\n0.129477 0.129477 0.534001 Te\n0.870523 0.870523 0.465999 Te\n0.253295 0.253295 0.737316 Rh\n0.746705 0.746705 0.262684 Rh\n",
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"formula_full": "Cr1 Te4 Rh2",
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"energy": -40.810492360000005,
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{
"id": "mp-638705",
"created_at": "2022-09-04T14:47:44.320992Z",
"structure_string": "Fe4 Te4 S8 N8 Cl20\n1.0\n12.567503 0.000000 0.000000\n0.000000 7.641625 0.000000\n0.000000 1.649742 12.713579\nFe Te S N Cl\n4 4 8 8 20\ndirect\n0.143150 0.273036 0.462316 Fe\n0.643150 0.726964 0.037684 Fe\n0.856850 0.726964 0.537684 Fe\n0.356850 0.273036 0.962316 Fe\n0.061923 0.861371 0.260135 Te\n0.561923 0.138629 0.239865 Te\n0.938077 0.138629 0.739865 Te\n0.438077 0.861371 0.760135 Te\n0.014933 0.373065 0.839457 S\n0.307882 0.708759 0.589157 S\n0.514933 0.626935 0.660543 S\n0.192118 0.708759 0.089157 S\n0.485067 0.373065 0.339457 S\n0.692118 0.291241 0.410843 S\n0.807882 0.291241 0.910843 S\n0.985067 0.626935 0.160543 S\n0.084969 0.605146 0.082971 N\n0.415031 0.605146 0.582971 N\n0.690738 0.163323 0.324823 N\n0.584969 0.394854 0.417029 N\n0.190738 0.836677 0.175177 N\n0.809262 0.163323 0.824823 N\n0.915031 0.394854 0.917029 N\n0.309262 0.836677 0.675177 N\n0.001870 0.877171 0.845480 Cl\n0.768185 0.942484 0.600826 Cl\n0.731815 0.942484 0.100826 Cl\n0.833109 0.735986 0.364621 Cl\n0.998130 0.122829 0.154520 Cl\n0.498130 0.877171 0.345480 Cl\n0.333109 0.264014 0.135379 Cl\n0.973456 0.241703 0.430618 Cl\n0.296697 0.526599 0.877806 Cl\n0.473456 0.758297 0.069382 Cl\n0.268185 0.057516 0.899174 Cl\n0.526544 0.241703 0.930618 Cl\n0.026544 0.758297 0.569382 Cl\n0.166891 0.264014 0.635379 Cl\n0.231815 0.057516 0.399174 Cl\n0.203303 0.526599 0.377806 Cl\n0.501870 0.122829 0.654520 Cl\n0.666891 0.735986 0.864621 Cl\n0.796697 0.473401 0.622194 Cl\n0.703303 0.473401 0.122194 Cl\n",
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"formula_full": "Fe4 Te4 S8 N8 Cl20",
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{
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"structure_string": "Nd1 In1 Au2\n1.0\n0.000000 3.576780 3.576780\n3.576780 0.000000 3.576780\n3.576780 3.576780 0.000000\nNd In Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
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