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{
"id": "mp-568768",
"created_at": "2022-09-04T14:46:26.273365Z",
"structure_string": "Yb4 C6 N12\n1.0\n10.574645 -3.204724 0.000000\n10.574645 3.204724 0.000000\n9.603430 0.000000 5.465117\nYb C N\n4 6 12\ndirect\n0.664511 0.664511 0.664511 Yb\n0.164511 0.164511 0.164511 Yb\n0.335489 0.335489 0.335489 Yb\n0.835489 0.835489 0.835489 Yb\n0.250000 0.548440 0.951560 C\n0.951560 0.250000 0.548440 C\n0.451560 0.048440 0.750000 C\n0.750000 0.451560 0.048440 C\n0.048440 0.750000 0.451560 C\n0.548440 0.951560 0.250000 C\n0.961267 0.348604 0.553830 N\n0.946170 0.151396 0.538733 N\n0.151396 0.538733 0.946170 N\n0.446170 0.038733 0.651396 N\n0.538733 0.946170 0.151396 N\n0.461267 0.053830 0.848604 N\n0.848604 0.461267 0.053830 N\n0.038733 0.651396 0.446170 N\n0.651396 0.446170 0.038733 N\n0.053830 0.848604 0.461267 N\n0.553830 0.961267 0.348604 N\n0.348604 0.553830 0.961267 N\n",
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{
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"nsites": 36,
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"formula_full": "H6 C16 N4 Cl6 O4",
"formula_reduced": "H3C8N2Cl3O2",
"formula_anonymous": "A2B2C3D3E8",
"energy": -247.19080398,
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"spacegroup": 2
},
{
"id": "mp-541787",
"created_at": "2022-09-04T14:46:26.280767Z",
"structure_string": "Na32 Hg12\n1.0\n17.749236 -4.646475 0.000000\n17.749236 4.646475 0.000000\n16.532861 0.000000 7.955478\nNa Hg\n32 12\ndirect\n0.209672 0.858439 0.486374 Na\n0.858439 0.486374 0.209672 Na\n0.486374 0.209672 0.858439 Na\n0.641561 0.290328 0.013626 Na\n0.290328 0.013626 0.641561 Na\n0.013626 0.641561 0.290328 Na\n0.790328 0.141561 0.513626 Na\n0.141561 0.513626 0.790328 Na\n0.513626 0.790328 0.141561 Na\n0.358439 0.709672 0.986374 Na\n0.709672 0.986374 0.358439 Na\n0.986374 0.358439 0.709672 Na\n0.633916 0.879401 0.143268 Na\n0.879401 0.143268 0.633916 Na\n0.143268 0.633916 0.879401 Na\n0.620599 0.866084 0.356732 Na\n0.866084 0.356732 0.620599 Na\n0.356732 0.620599 0.866084 Na\n0.366084 0.120599 0.856732 Na\n0.120599 0.856732 0.366084 Na\n0.856732 0.366084 0.120599 Na\n0.379401 0.133916 0.643268 Na\n0.133916 0.643268 0.379401 Na\n0.643268 0.379401 0.133916 Na\n0.561401 0.561401 0.561401 Na\n0.938599 0.938599 0.938599 Na\n0.438599 0.438599 0.438599 Na\n0.061401 0.061401 0.061401 Na\n0.219731 0.219731 0.219731 Na\n0.280269 0.280269 0.280269 Na\n0.780269 0.780269 0.780269 Na\n0.719731 0.719731 0.719731 Na\n0.065432 0.434568 0.750000 Hg\n0.434568 0.750000 0.065432 Hg\n0.750000 0.065432 0.434568 Hg\n0.934568 0.565432 0.250000 Hg\n0.565432 0.250000 0.934568 Hg\n0.250000 0.934568 0.565432 Hg\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.841940 0.841940 0.841940 Hg\n0.658060 0.658060 0.658060 Hg\n0.158060 0.158060 0.158060 Hg\n0.341940 0.341940 0.341940 Hg\n",
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"volume": 1312.198519809285,
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"formula_full": "Na32 Hg12",
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"spacegroup": 167
},
{
"id": "mp-865812",
"created_at": "2022-09-04T14:46:26.306455Z",
"structure_string": "Li1 Sm1 Hg2\n1.0\n0.000000 3.612704 3.612704\n3.612704 0.000000 3.612704\n3.612704 3.612704 0.000000\nLi Sm Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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"density": 9.834003638147632,
"density_atomic": 0.042416307207402165,
"volume": 94.30335319954376,
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"formula_full": "Li1 Sm1 Hg2",
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"spacegroup": 225
},
{
"id": "mp-689940",
"created_at": "2022-09-04T14:46:26.315171Z",
"structure_string": "Co4 P4 O16\n1.0\n5.109462 0.000000 0.000000\n0.000000 6.716825 0.000000\n0.000000 0.000000 10.450005\nCo P O\n4 4 16\ndirect\n0.185133 0.783585 0.342447 Co\n0.314867 0.783585 0.842447 Co\n0.814867 0.283585 0.657553 Co\n0.685133 0.283585 0.157553 Co\n0.686420 0.037603 0.405006 P\n0.813580 0.037603 0.905006 P\n0.186420 0.537603 0.094994 P\n0.313580 0.537603 0.594994 P\n0.248340 0.573454 0.952260 O\n0.611039 0.501346 0.611263 O\n0.263155 0.725421 0.172832 O\n0.833440 0.850060 0.357788 O\n0.888961 0.501346 0.111263 O\n0.736845 0.225421 0.827168 O\n0.251660 0.573454 0.452260 O\n0.166560 0.350060 0.642212 O\n0.111039 0.001346 0.888737 O\n0.333440 0.350060 0.142212 O\n0.236845 0.725421 0.672832 O\n0.751660 0.073454 0.047740 O\n0.763155 0.225421 0.327168 O\n0.388961 0.001346 0.388737 O\n0.666560 0.850060 0.857788 O\n0.748340 0.073454 0.547740 O\n",
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},
{
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"structure_string": "Cr4 S6\n1.0\n5.872854 -3.010785 0.000000\n5.872854 3.010785 0.000000\n4.329340 0.000000 4.981170\nCr S\n4 6\ndirect\n0.677471 0.677471 0.677471 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.322529 0.322529 0.322529 Cr\n0.596507 0.902191 0.265784 S\n0.734216 0.403493 0.097809 S\n0.265784 0.596507 0.902191 S\n0.403493 0.097809 0.734216 S\n0.097809 0.734216 0.403493 S\n0.902191 0.265784 0.596507 S\n",
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{
"id": "mp-740759",
"created_at": "2022-09-04T14:46:26.328907Z",
"structure_string": "Yb19 Mg8 H54\n1.0\n-6.026712 6.026712 6.026712\n6.026712 -6.026712 6.026712\n6.026712 6.026712 -6.026712\nYb Mg H\n19 8 54\ndirect\n0.311546 0.965949 0.654404 Yb\n0.688454 0.034051 0.345596 Yb\n0.311546 0.657142 0.345596 Yb\n0.688454 0.342858 0.654404 Yb\n0.654404 0.311546 0.965949 Yb\n0.345596 0.688454 0.034051 Yb\n0.345596 0.311546 0.657142 Yb\n0.654404 0.688454 0.342858 Yb\n0.965949 0.654404 0.311546 Yb\n0.034051 0.345596 0.688454 Yb\n0.657142 0.345596 0.311546 Yb\n0.342858 0.654404 0.688454 Yb\n0.332870 0.000000 0.332870 Yb\n0.667130 0.000000 0.667130 Yb\n0.332870 0.332870 0.000000 Yb\n0.667130 0.667130 0.000000 Yb\n0.000000 0.332870 0.332870 Yb\n0.000000 0.667130 0.667130 Yb\n0.000000 0.000000 0.000000 Yb\n0.314659 0.000000 0.000000 Mg\n0.000000 0.000000 0.314659 Mg\n0.000000 0.314659 0.000000 Mg\n0.685341 0.685341 0.685341 Mg\n0.685341 0.000000 0.000000 Mg\n0.000000 0.000000 0.685341 Mg\n0.000000 0.685341 0.000000 Mg\n0.314659 0.314659 0.314659 Mg\n0.425390 0.946294 0.144492 H\n0.198198 0.053706 0.479097 H\n0.801802 0.280899 0.855508 H\n0.574610 0.719101 0.520903 H\n0.144492 0.425390 0.946294 H\n0.479097 0.198198 0.053706 H\n0.855508 0.801802 0.280899 H\n0.520903 0.574610 0.719101 H\n0.946294 0.144492 0.425390 H\n0.053706 0.479097 0.198198 H\n0.280899 0.855508 0.801802 H\n0.719101 0.520903 0.574610 H\n0.574610 0.053706 0.855508 H\n0.801802 0.946294 0.520903 H\n0.198198 0.719101 0.144492 H\n0.425390 0.280899 0.479097 H\n0.855508 0.574610 0.053706 H\n0.520903 0.801802 0.946294 H\n0.144492 0.198198 0.719101 H\n0.479097 0.425390 0.280899 H\n0.053706 0.855508 0.574610 H\n0.946294 0.520903 0.801802 H\n0.719101 0.144492 0.198198 H\n0.280899 0.479097 0.425390 H\n0.398470 0.217531 0.819061 H\n0.601530 0.782469 0.180939 H\n0.398470 0.579409 0.180939 H\n0.601530 0.420591 0.819061 H\n0.819061 0.398470 0.217531 H\n0.180939 0.601530 0.782469 H\n0.180939 0.398470 0.579409 H\n0.819061 0.601530 0.420591 H\n0.217531 0.819061 0.398470 H\n0.782469 0.180939 0.601530 H\n0.579409 0.180939 0.398470 H\n0.420591 0.819061 0.601530 H\n0.170828 0.062356 0.891529 H\n0.829172 0.937644 0.108471 H\n0.170828 0.279299 0.108471 H\n0.829172 0.720701 0.891529 H\n0.891529 0.170828 0.062356 H\n0.108471 0.829172 0.937644 H\n0.108471 0.170828 0.279299 H\n0.891529 0.829172 0.720701 H\n0.062356 0.891529 0.170828 H\n0.937644 0.108471 0.829172 H\n0.279299 0.108471 0.170828 H\n0.720701 0.891529 0.829172 H\n0.617207 0.500000 0.117207 H\n0.382793 0.500000 0.882793 H\n0.117207 0.617207 0.500000 H\n0.882793 0.382793 0.500000 H\n0.500000 0.117207 0.617207 H\n0.500000 0.882793 0.382793 H\n",
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{
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"structure_string": "Tm1 Al1 Ag2\n1.0\n0.000000 3.394857 3.394857\n3.394857 0.000000 3.394857\n3.394857 3.394857 0.000000\nTm Al Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Al\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n",
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{
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{
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{
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}