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{
"id": "mp-1212038",
"created_at": "2022-09-04T14:46:59.301294Z",
"structure_string": "In1 Fe1 Cu2 Se4\n1.0\n-2.861550 2.861550 5.691273\n2.861550 -2.861550 5.691273\n2.861550 2.861550 -5.691273\nIn Fe Cu Se\n1 1 2 4\ndirect\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Fe\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.099389 0.099389 0.464179 Se\n0.635210 0.635210 0.535821 Se\n0.900611 0.364790 0.000000 Se\n0.364790 0.900611 0.000000 Se\n",
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"formula_full": "In1 Fe1 Cu2 Se4",
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{
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"formula_full": "Cs1 Cr2 S4",
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},
{
"id": "mp-772043",
"created_at": "2022-09-04T14:46:59.234275Z",
"structure_string": "Tl6 Co6 O16\n1.0\n-0.000245 5.590265 -0.001923\n-0.027418 -0.004001 11.331644\n5.580895 -0.000285 0.000758\nTl Co O\n6 6 16\ndirect\n0.799293 0.502106 0.271720 Tl\n0.299667 0.498399 0.728289 Tl\n0.700714 0.179576 0.267819 Tl\n0.200946 0.820208 0.732014 Tl\n0.696760 0.821080 0.264278 Tl\n0.197583 0.178859 0.735277 Tl\n0.692656 0.997487 0.800676 Co\n0.249742 0.670910 0.241366 Co\n0.750218 0.329600 0.759440 Co\n0.192413 0.002561 0.198671 Co\n0.248693 0.334417 0.235477 Co\n0.748700 0.666712 0.764137 Co\n0.959646 0.279039 0.051594 O\n0.459206 0.720740 0.949372 O\n0.452131 0.283502 0.953457 O\n0.952122 0.716619 0.046607 O\n0.839554 0.999540 0.129205 O\n0.339639 0.999822 0.870666 O\n0.185245 0.495728 0.133294 O\n0.686026 0.504694 0.866096 O\n0.304817 0.150460 0.350109 O\n0.801681 0.848274 0.652151 O\n0.303479 0.856035 0.350415 O\n0.805131 0.143601 0.648772 O\n0.551212 0.367449 0.437228 O\n0.051327 0.632500 0.561612 O\n0.059379 0.364826 0.551228 O\n0.558422 0.635256 0.449029 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Co-O-Tl",
"density": 8.623158053619207,
"density_atomic": 0.07920065494752082,
"volume": 353.5324299849931,
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"formula_full": "Tl6 Co6 O16",
"formula_reduced": "Tl3Co3O8",
"formula_anonymous": "A3B3C8",
"energy": -167.3053838,
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"spacegroup": 4
},
{
"id": "mp-1173104",
"created_at": "2022-09-04T14:46:59.235923Z",
"structure_string": "Tb2 Pa2 O8\n1.0\n-2.702678 2.702678 5.389783\n2.702678 -2.702678 5.389783\n2.702678 2.702678 -5.389783\nTb Pa O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750000 0.250000 0.500000 Tb\n0.500000 0.500000 0.000000 Pa\n0.250000 0.750000 0.500000 Pa\n0.375000 0.386576 0.511576 O\n0.875000 0.863424 0.488424 O\n0.136576 0.125000 0.511576 O\n0.613424 0.125000 0.988424 O\n0.875000 0.386576 0.011576 O\n0.613424 0.625000 0.488424 O\n0.375000 0.863424 0.988424 O\n0.136576 0.625000 0.011576 O\n",
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"density_atomic": 0.07620112121377248,
"volume": 157.47799781496045,
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"formula_full": "Tb2 Pa2 O8",
"formula_reduced": "TbPaO4",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:37:46.620000Z",
"spacegroup": 141
},
{
"id": "mp-754768",
"created_at": "2022-09-04T14:46:59.242739Z",
"structure_string": "Tb4 Pt4 O14\n1.0\n0.000000 5.157684 5.157684\n5.157684 0.000000 5.157684\n5.157684 5.157684 0.000000\nTb Pt O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Tb\n0.625000 0.625000 0.625000 Tb\n0.625000 0.125000 0.625000 Tb\n0.125000 0.625000 0.625000 Tb\n0.125000 0.125000 0.125000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.034591 0.465409 0.465409 O\n0.784591 0.784591 0.215409 O\n0.784591 0.215409 0.215409 O\n0.465409 0.034591 0.465409 O\n0.034591 0.465409 0.034591 O\n0.750000 0.750000 0.750000 O\n0.034591 0.034591 0.465409 O\n0.215409 0.784591 0.215409 O\n0.215409 0.215409 0.784591 O\n0.500000 0.500000 0.500000 O\n0.784591 0.215409 0.784591 O\n0.465409 0.034591 0.034591 O\n0.465409 0.465409 0.034591 O\n0.215409 0.784591 0.784591 O\n",
"nsites": 22,
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"elements": [
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"Pt",
"O"
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"density": 9.924449777654742,
"density_atomic": 0.08017306633232181,
"volume": 274.4063687025363,
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"formula_full": "Tb4 Pt4 O14",
"formula_reduced": "Tb2Pt2O7",
"formula_anonymous": "A2B2C7",
"energy": -165.99801266,
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"spacegroup": 227
},
{
"id": "mp-1206937",
"created_at": "2022-09-04T14:46:59.244219Z",
"structure_string": "K2 Mg1 As2\n1.0\n3.532766 0.000000 0.000000\n0.000000 3.532766 0.000000\n0.000000 0.000000 15.467899\nK Mg As\n2 1 2\ndirect\n0.500000 0.500000 0.642518 K\n0.500000 0.500000 0.357482 K\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.160514 As\n0.500000 0.500000 0.839486 As\n",
"nsites": 5,
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"elements": [
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],
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"density": 2.170612929557971,
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"formula_full": "K2 Mg1 As2",
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"spacegroup": 123
},
{
"id": "mp-1245633",
"created_at": "2022-09-04T14:46:59.247199Z",
"structure_string": "Ca14 Rh2 N12\n1.0\n0.000007 -6.346405 0.000192\n-5.882357 -3.173010 -6.154799\n5.882304 -3.173022 -6.154743\nCa Rh N\n14 2 12\ndirect\n0.277506 0.952099 0.047878 Ca\n0.722494 0.047901 0.952122 Ca\n0.222497 0.452121 0.547899 Ca\n0.777503 0.547879 0.452101 Ca\n0.761459 0.150973 0.587821 Ca\n0.499770 0.587811 0.150946 Ca\n0.738552 0.912176 0.349024 Ca\n0.000239 0.349048 0.912191 Ca\n0.238541 0.849027 0.412179 Ca\n0.500230 0.412189 0.849054 Ca\n0.261448 0.087824 0.650976 Ca\n0.999761 0.650952 0.087809 Ca\n0.250002 0.249997 0.250001 Ca\n0.749998 0.750003 0.749999 Ca\n0.749992 0.250007 0.249995 Rh\n0.250008 0.749993 0.750005 Rh\n0.005991 0.072825 0.307794 N\n0.613375 0.307799 0.072828 N\n0.494000 0.192205 0.427179 N\n0.886622 0.427172 0.192202 N\n0.994009 0.927175 0.692206 N\n0.386625 0.692201 0.927172 N\n0.506000 0.807795 0.572821 N\n0.113378 0.572828 0.807798 N\n0.890303 0.351362 0.648635 N\n0.109697 0.648638 0.351365 N\n0.609699 0.851365 0.148636 N\n0.390301 0.148635 0.851364 N\n",
"nsites": 28,
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"elements": [
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],
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"volume": 459.5427017364551,
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"formula_full": "Ca14 Rh2 N12",
"formula_reduced": "Ca7RhN6",
"formula_anonymous": "AB6C7",
"energy": -164.15421422,
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{
"id": "mp-570170",
"created_at": "2022-09-04T14:46:59.252615Z",
"structure_string": "Mo30 Se38\n1.0\n4.814659 -8.339234 0.000000\n4.814659 8.339234 0.000000\n0.000000 0.000000 19.851996\nMo Se\n30 38\ndirect\n0.687432 0.504471 0.133435 Mo\n0.165370 0.512081 0.750000 Mo\n0.021011 0.171050 0.559652 Mo\n0.828950 0.849961 0.559652 Mo\n0.687432 0.504471 0.366565 Mo\n0.817039 0.312568 0.366565 Mo\n0.495529 0.182961 0.133435 Mo\n0.312568 0.495529 0.633435 Mo\n0.512081 0.346711 0.250000 Mo\n0.150039 0.978989 0.559652 Mo\n0.487919 0.653289 0.750000 Mo\n0.653289 0.165370 0.250000 Mo\n0.828950 0.849961 0.940348 Mo\n0.495529 0.182961 0.366565 Mo\n0.849961 0.021011 0.440348 Mo\n0.182961 0.687432 0.866565 Mo\n0.849961 0.021011 0.059652 Mo\n0.182961 0.687432 0.633435 Mo\n0.978989 0.828950 0.440348 Mo\n0.504471 0.817039 0.866565 Mo\n0.171050 0.150039 0.440348 Mo\n0.150039 0.978989 0.940348 Mo\n0.312568 0.495529 0.866565 Mo\n0.021011 0.171050 0.940348 Mo\n0.817039 0.312568 0.133435 Mo\n0.978989 0.828950 0.059652 Mo\n0.504471 0.817039 0.633435 Mo\n0.346711 0.834630 0.750000 Mo\n0.171050 0.150039 0.059652 Mo\n0.834630 0.487919 0.250000 Mo\n0.996929 0.624401 0.356109 Se\n0.035389 0.327070 0.048059 Se\n0.372528 0.996929 0.643891 Se\n0.624401 0.627472 0.856109 Se\n0.000000 0.000000 0.338813 Se\n0.342072 0.038120 0.250000 Se\n0.333333 0.666667 0.531883 Se\n0.000000 0.000000 0.838813 Se\n0.327070 0.291681 0.548059 Se\n0.303952 0.342072 0.750000 Se\n0.666667 0.333333 0.468117 Se\n0.291681 0.964611 0.451941 Se\n0.964611 0.672930 0.548059 Se\n0.672930 0.708319 0.048059 Se\n0.038120 0.696048 0.750000 Se\n0.708319 0.035389 0.548059 Se\n0.672930 0.708319 0.451941 Se\n0.627472 0.003071 0.143891 Se\n0.003071 0.375599 0.643891 Se\n0.003071 0.375599 0.856109 Se\n0.961880 0.303952 0.250000 Se\n0.708319 0.035389 0.951941 Se\n0.035389 0.327070 0.451941 Se\n0.666667 0.333333 0.031883 Se\n0.627472 0.003071 0.356109 Se\n0.372528 0.996929 0.856109 Se\n0.996929 0.624401 0.143891 Se\n0.964611 0.672930 0.951941 Se\n0.375599 0.372528 0.356109 Se\n0.657928 0.961880 0.750000 Se\n0.327070 0.291681 0.951941 Se\n0.000000 0.000000 0.661187 Se\n0.333333 0.666667 0.968117 Se\n0.291681 0.964611 0.048059 Se\n0.696048 0.657928 0.250000 Se\n0.624401 0.627472 0.643891 Se\n0.000000 0.000000 0.161187 Se\n0.375599 0.372528 0.143891 Se\n",
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"volume": 1594.1378319064584,
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"formula_full": "Mo30 Se38",
"formula_reduced": "Mo15Se19",
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"energy": -510.17487378,
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"spacegroup": 176
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{
"id": "mp-568703",
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"structure_string": "Pr1 Ni2 Sb2\n1.0\n-2.191849 2.191849 5.333750\n2.191849 -2.191849 5.333750\n2.191849 2.191849 -5.333750\nPr Ni Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.363006 0.363006 0.000000 Sb\n0.636994 0.636994 0.000000 Sb\n",
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{
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}