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{
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{
"id": "mp-561412",
"created_at": "2022-09-04T14:46:59.782958Z",
"structure_string": "Ca3 C3 O9\n1.0\n2.505038 4.374337 0.000000\n-2.505038 4.374337 0.000000\n0.000000 0.113520 8.743841\nCa C O\n3 3 9\ndirect\n0.346799 0.323097 0.334487 Ca\n0.016797 0.983203 0.000000 Ca\n0.676903 0.653201 0.665513 Ca\n0.689362 0.650621 0.169164 C\n0.349379 0.310638 0.830836 C\n0.008698 0.991302 0.500000 C\n0.609142 0.051318 0.834051 O\n0.092197 0.309849 0.826331 O\n0.347706 0.569202 0.832542 O\n0.430798 0.652294 0.167458 O\n0.009424 0.733259 0.499902 O\n0.266741 0.990576 0.500098 O\n0.690151 0.907803 0.173669 O\n0.948682 0.390858 0.165949 O\n0.749220 0.250780 0.500000 O\n",
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{
"id": "mp-22365",
"created_at": "2022-09-04T14:46:56.889456Z",
"structure_string": "Eu6 Ru2 O14\n1.0\n3.715287 -5.426393 0.000000\n3.715287 5.426393 0.000000\n0.000000 0.000000 7.571344\nEu Ru O\n6 2 14\ndirect\n0.475937 0.930049 0.750000 Eu\n0.524063 0.069951 0.250000 Eu\n0.930049 0.475937 0.750000 Eu\n0.069951 0.524063 0.250000 Eu\n0.000000 0.000000 0.500000 Eu\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.582339 0.582339 0.750000 O\n0.417661 0.417661 0.250000 O\n0.841554 0.106648 0.750000 O\n0.158446 0.893352 0.250000 O\n0.106648 0.841554 0.750000 O\n0.893352 0.158446 0.250000 O\n0.442239 0.192473 0.960519 O\n0.557761 0.807527 0.460519 O\n0.192473 0.442239 0.960519 O\n0.807527 0.557761 0.460519 O\n0.442239 0.192473 0.539481 O\n0.557761 0.807527 0.039481 O\n0.807527 0.557761 0.039481 O\n0.192473 0.442239 0.539481 O\n",
"nsites": 22,
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"elements": [
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"density": 7.277315925271333,
"density_atomic": 0.07206362338451014,
"volume": 305.2857872912457,
"volume_molar": 8.356699923160457,
"formula_full": "Eu6 Ru2 O14",
"formula_reduced": "Eu3RuO7",
"formula_anonymous": "AB3C7",
"energy": -209.18603837,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:49.879000Z",
"spacegroup": 63
},
{
"id": "mp-649521",
"created_at": "2022-09-04T14:46:56.895338Z",
"structure_string": "Si16 Ni40 P24\n1.0\n4.912999 0.000000 0.000000\n0.000000 5.942429 0.000000\n0.000000 0.000000 34.272159\nSi Ni P\n16 40 24\ndirect\n0.695911 0.417667 0.123794 Si\n0.804089 0.917667 0.876206 Si\n0.804089 0.417667 0.623794 Si\n0.219523 0.090114 0.226985 Si\n0.219523 0.590114 0.273015 Si\n0.195911 0.082333 0.123794 Si\n0.695911 0.917667 0.376206 Si\n0.280477 0.590114 0.773015 Si\n0.195911 0.582333 0.376206 Si\n0.780477 0.909886 0.773015 Si\n0.780477 0.409886 0.726985 Si\n0.304089 0.582333 0.876206 Si\n0.719523 0.409886 0.226985 Si\n0.719523 0.909886 0.273015 Si\n0.304089 0.082333 0.623794 Si\n0.280477 0.090114 0.726985 Si\n0.004665 0.199163 0.673800 Ni\n0.511550 0.300613 0.975974 Ni\n0.492021 0.705199 0.628027 Ni\n0.992021 0.794801 0.628027 Ni\n0.499815 0.718101 0.719061 Ni\n0.011550 0.199387 0.975974 Ni\n0.992021 0.294801 0.871973 Ni\n0.498722 0.788806 0.432180 Ni\n0.007979 0.705199 0.128027 Ni\n0.495335 0.699163 0.326200 Ni\n0.488450 0.199387 0.475974 Ni\n0.498722 0.288806 0.067820 Ni\n0.000185 0.718101 0.219061 Ni\n0.504665 0.300837 0.673800 Ni\n0.501278 0.211194 0.567820 Ni\n0.011550 0.699387 0.524026 Ni\n0.000185 0.218101 0.280939 Ni\n0.988450 0.300613 0.475974 Ni\n0.995335 0.300837 0.173800 Ni\n0.499815 0.218101 0.780939 Ni\n0.488450 0.699387 0.024026 Ni\n0.999815 0.281899 0.780939 Ni\n0.500185 0.281899 0.280939 Ni\n0.492021 0.205199 0.871973 Ni\n0.507979 0.794801 0.128027 Ni\n0.999815 0.781899 0.719061 Ni\n0.001278 0.788806 0.932180 Ni\n0.001278 0.288806 0.567820 Ni\n0.998722 0.711194 0.432180 Ni\n0.501278 0.711194 0.932180 Ni\n0.500185 0.781899 0.219061 Ni\n0.504665 0.800837 0.826200 Ni\n0.988450 0.800613 0.024026 Ni\n0.495335 0.199163 0.173800 Ni\n0.995335 0.800837 0.326200 Ni\n0.007979 0.205199 0.371973 Ni\n0.998722 0.211194 0.067820 Ni\n0.511550 0.800613 0.524026 Ni\n0.507979 0.294801 0.371973 Ni\n0.004665 0.699163 0.826200 Ni\n0.205365 0.072587 0.425491 P\n0.685964 0.936609 0.673352 P\n0.813291 0.434454 0.023335 P\n0.185964 0.063391 0.826648 P\n0.685964 0.436609 0.826648 P\n0.314036 0.063391 0.326648 P\n0.686709 0.934454 0.976665 P\n0.705365 0.927413 0.074509 P\n0.813291 0.934454 0.476665 P\n0.186709 0.065546 0.523335 P\n0.185964 0.563391 0.673352 P\n0.794635 0.427413 0.925491 P\n0.205365 0.572587 0.074509 P\n0.705365 0.427413 0.425491 P\n0.313291 0.065546 0.023335 P\n0.294635 0.572587 0.574509 P\n0.814036 0.436609 0.326648 P\n0.294635 0.072587 0.925491 P\n0.186709 0.565546 0.976665 P\n0.686709 0.434454 0.523335 P\n0.313291 0.565546 0.476665 P\n0.794635 0.927413 0.574509 P\n0.314036 0.563391 0.173352 P\n0.814036 0.936609 0.173352 P\n",
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"elements": [
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"Ni",
"P"
],
"chemical_system": "Ni-P-Si",
"density": 5.875683594544798,
"density_atomic": 0.07995356735052117,
"volume": 1000.5807451877071,
"volume_molar": 7.532047611582581,
"formula_full": "Si16 Ni40 P24",
"formula_reduced": "Si2Ni5P3",
"formula_anonymous": "A2B3C5",
"energy": -480.33757914,
"energy_per_atom": -6.00421973925,
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"updated_at": "2021-11-28T01:37:51.533000Z",
"spacegroup": 61
},
{
"id": "mp-1106326",
"created_at": "2022-09-04T14:47:08.706882Z",
"structure_string": "Er4 Si8 Mo6\n1.0\n6.906647 0.000000 0.000000\n0.000000 6.718332 0.000000\n0.000000 2.224280 6.470649\nEr Si Mo\n4 8 6\ndirect\n0.669546 0.439117 0.190701 Er\n0.169546 0.060883 0.809299 Er\n0.330454 0.560883 0.809299 Er\n0.830454 0.939117 0.190701 Er\n0.456441 0.132427 0.090046 Si\n0.956441 0.367573 0.909954 Si\n0.543559 0.867573 0.909954 Si\n0.043559 0.632427 0.090046 Si\n0.868213 0.129151 0.503871 Si\n0.368213 0.370849 0.496129 Si\n0.131787 0.870849 0.496129 Si\n0.631787 0.629151 0.503871 Si\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.162514 0.250325 0.248083 Mo\n0.662514 0.249675 0.751917 Mo\n0.837486 0.749675 0.751917 Mo\n0.337486 0.750325 0.248083 Mo\n",
"nsites": 18,
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"elements": [
"Er",
"Si",
"Mo"
],
"chemical_system": "Er-Mo-Si",
"density": 8.126447743180972,
"density_atomic": 0.05995093235778714,
"volume": 300.24553901140365,
"volume_molar": 10.045116102715244,
"formula_full": "Er4 Si8 Mo6",
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"formula_anonymous": "A2B3C4",
"energy": -138.55726246999998,
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"updated_at": "2021-11-28T01:37:59.363000Z",
"spacegroup": 14
},
{
"id": "mp-1198909",
"created_at": "2022-09-04T14:46:55.733891Z",
"structure_string": "Cd6 B14 O28\n1.0\n7.663192 -4.461773 0.000000\n7.663192 4.461773 0.000000\n5.065395 0.000000 7.278303\nCd B O\n6 14 28\ndirect\n0.951495 0.955617 0.546058 Cd\n0.546058 0.951495 0.955617 Cd\n0.955617 0.546058 0.951495 Cd\n0.046058 0.455617 0.451495 Cd\n0.451495 0.046058 0.455617 Cd\n0.455617 0.451495 0.046058 Cd\n0.746087 0.254469 0.750214 B\n0.750214 0.746087 0.254469 B\n0.254469 0.750214 0.746087 B\n0.250214 0.754469 0.246087 B\n0.246087 0.250214 0.754469 B\n0.754469 0.246087 0.250214 B\n0.571078 0.270684 0.571290 B\n0.571290 0.571078 0.270684 B\n0.270684 0.571290 0.571078 B\n0.071290 0.770684 0.071078 B\n0.071078 0.071290 0.770684 B\n0.770684 0.071078 0.071290 B\n0.603232 0.603232 0.603232 B\n0.103232 0.103232 0.103232 B\n0.783203 0.783203 0.783203 O\n0.283203 0.283203 0.283203 O\n0.485634 0.485634 0.485634 O\n0.985634 0.985634 0.985634 O\n0.445890 0.754518 0.618299 O\n0.618299 0.445890 0.754518 O\n0.754518 0.618299 0.445890 O\n0.118299 0.254518 0.945890 O\n0.945890 0.118299 0.254518 O\n0.254518 0.945890 0.118299 O\n0.740666 0.433536 0.206259 O\n0.206259 0.740666 0.433536 O\n0.433536 0.206259 0.740666 O\n0.706259 0.933536 0.240666 O\n0.240666 0.706259 0.933536 O\n0.933536 0.240666 0.706259 O\n0.624160 0.187281 0.435863 O\n0.435863 0.624160 0.187281 O\n0.187281 0.435863 0.624160 O\n0.935863 0.687281 0.124160 O\n0.124160 0.935863 0.687281 O\n0.687281 0.124160 0.935863 O\n0.220731 0.608852 0.736283 O\n0.736283 0.220731 0.608852 O\n0.608852 0.736283 0.220731 O\n0.236283 0.108852 0.720731 O\n0.720731 0.236283 0.108852 O\n0.108852 0.720731 0.236283 O\n",
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"formula_full": "Cd6 B14 O28",
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{
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},
{
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"created_at": "2022-09-04T14:46:56.640236Z",
"structure_string": "La4 Fe4 S10\n1.0\n1.982720 -8.281412 0.000000\n1.982720 8.281412 0.000000\n0.000000 0.000000 11.308032\nLa Fe S\n4 4 10\ndirect\n0.376858 0.623142 0.069607 La\n0.623142 0.376858 0.569607 La\n0.378866 0.621134 0.451200 La\n0.621134 0.378866 0.951200 La\n0.085438 0.914562 0.285907 Fe\n0.914562 0.085438 0.785907 Fe\n0.695546 0.304454 0.248276 Fe\n0.304454 0.695546 0.748276 Fe\n0.541718 0.458282 0.200861 S\n0.458282 0.541718 0.700861 S\n0.009675 0.990325 0.465910 S\n0.990325 0.009675 0.965910 S\n0.845421 0.154579 0.256998 S\n0.154579 0.845421 0.756998 S\n0.198926 0.801074 0.105145 S\n0.801074 0.198926 0.605145 S\n0.800224 0.199776 0.906096 S\n0.199776 0.800224 0.406096 S\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Fe-La-S",
"density": 4.917241240041436,
"density_atomic": 0.048471861872824484,
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"formula_full": "La4 Fe4 S10",
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{
"id": "mp-23644",
"created_at": "2022-09-04T14:47:20.603797Z",
"structure_string": "Hg12 As4 Cl4 O16\n1.0\n8.645469 0.000000 0.000000\n0.000000 8.645469 0.000000\n0.000000 0.000000 8.645469\nHg As Cl O\n12 4 4 16\ndirect\n0.551052 0.897530 0.853512 Hg\n0.602470 0.146488 0.051052 Hg\n0.897530 0.853512 0.551052 Hg\n0.146488 0.051052 0.602470 Hg\n0.102470 0.353512 0.948948 Hg\n0.051052 0.602470 0.146488 Hg\n0.353512 0.948948 0.102470 Hg\n0.948948 0.102470 0.353512 Hg\n0.853512 0.551052 0.897530 Hg\n0.646488 0.448948 0.397530 Hg\n0.448948 0.397530 0.646488 Hg\n0.397530 0.646488 0.448948 Hg\n0.020279 0.479721 0.520279 As\n0.520279 0.020279 0.479721 As\n0.979721 0.979721 0.979721 As\n0.479721 0.520279 0.020279 As\n0.226644 0.226644 0.226644 Cl\n0.273356 0.773356 0.726644 Cl\n0.726644 0.273356 0.773356 Cl\n0.773356 0.726644 0.273356 Cl\n0.399506 0.898998 0.372196 O\n0.899506 0.601002 0.627804 O\n0.600494 0.398998 0.127804 O\n0.601002 0.627804 0.899506 O\n0.127804 0.600494 0.398998 O\n0.627804 0.899506 0.601002 O\n0.898998 0.372196 0.399506 O\n0.372196 0.399506 0.898998 O\n0.398998 0.127804 0.600494 O\n0.100494 0.101002 0.872196 O\n0.872196 0.100494 0.101002 O\n0.134296 0.365704 0.634296 O\n0.365704 0.634296 0.134296 O\n0.634296 0.134296 0.365704 O\n0.865704 0.865704 0.865704 O\n0.101002 0.872196 0.100494 O\n",
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"elements": [
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"Cl",
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],
"chemical_system": "As-Cl-Hg-O",
"density": 7.97782880189548,
"density_atomic": 0.055710470605411774,
"volume": 646.1980954169668,
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"formula_full": "Hg12 As4 Cl4 O16",
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"updated_at": "2021-11-28T01:38:02.363000Z",
"spacegroup": 198
}
]
}