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{
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"structure_string": "Ba2 Ho1 Sb1 O6\n1.0\n0.000000 4.252187 4.252187\n4.252187 0.000000 4.252187\n4.252187 4.252187 0.000000\nBa Ho Sb O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Sb\n0.737466 0.262534 0.737466 O\n0.262534 0.262534 0.737466 O\n0.737466 0.737466 0.262534 O\n0.737466 0.262534 0.262534 O\n0.262534 0.737466 0.262534 O\n0.262534 0.737466 0.737466 O\n",
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"spacegroup": 225
},
{
"id": "mp-560380",
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"structure_string": "Ba4 Ho1 Ru3 O12\n1.0\n5.694185 0.000110 8.695895\n2.593871 5.069081 8.695895\n0.000180 0.000110 10.394342\nBa Ho Ru O\n4 1 3 12\ndirect\n0.714499 0.714499 0.714499 Ba\n0.285501 0.285501 0.285501 Ba\n0.129153 0.129153 0.129153 Ba\n0.870847 0.870847 0.870847 Ba\n0.000000 0.000000 0.000000 Ho\n0.413125 0.413125 0.413125 Ru\n0.500000 0.500000 0.500000 Ru\n0.586875 0.586875 0.586875 Ru\n0.218530 0.218530 0.692474 O\n0.612495 0.147424 0.612495 O\n0.852576 0.387505 0.387505 O\n0.612495 0.612495 0.147424 O\n0.387505 0.387505 0.852576 O\n0.781470 0.781470 0.307526 O\n0.692474 0.218530 0.218530 O\n0.218530 0.692474 0.218530 O\n0.781470 0.307526 0.781470 O\n0.387505 0.852576 0.387505 O\n0.147424 0.612495 0.612495 O\n0.307526 0.781470 0.781470 O\n",
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"formula_full": "Ba4 Ho1 Ru3 O12",
"formula_reduced": "Ba4Ho(RuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -149.95733678,
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"updated_at": "2021-11-28T01:37:06.357000Z",
"spacegroup": 166
},
{
"id": "mp-1214536",
"created_at": "2022-09-04T14:45:39.082193Z",
"structure_string": "Ba6 Ho2 Ru4 O18\n1.0\n2.977427 -5.157054 0.000000\n2.977427 5.157054 0.000000\n0.000000 0.000000 14.575577\nBa Ho Ru O\n6 2 4 18\ndirect\n0.333333 0.666667 0.093713 Ba\n0.666667 0.333333 0.906287 Ba\n0.666667 0.333333 0.593713 Ba\n0.333333 0.666667 0.406287 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.333333 0.666667 0.663787 Ru\n0.666667 0.333333 0.336213 Ru\n0.666667 0.333333 0.163787 Ru\n0.333333 0.666667 0.836213 Ru\n0.175950 0.351899 0.587531 O\n0.824050 0.648101 0.412469 O\n0.648101 0.824050 0.587531 O\n0.824050 0.648101 0.087531 O\n0.351899 0.175950 0.412469 O\n0.175950 0.351899 0.912469 O\n0.175950 0.824050 0.587531 O\n0.351899 0.175950 0.087531 O\n0.824050 0.175950 0.412469 O\n0.648101 0.824050 0.912469 O\n0.824050 0.175950 0.087531 O\n0.175950 0.824050 0.912469 O\n0.510316 0.020632 0.250000 O\n0.489684 0.979368 0.750000 O\n0.979368 0.489684 0.250000 O\n0.020632 0.510316 0.750000 O\n0.510316 0.489684 0.250000 O\n0.489684 0.510316 0.750000 O\n",
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"elements": [
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],
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"density": 6.848632257532012,
"density_atomic": 0.0670228207323432,
"volume": 447.608734938291,
"volume_molar": 8.985209357346394,
"formula_full": "Ba6 Ho2 Ru4 O18",
"formula_reduced": "Ba3HoRu2O9",
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"energy": -226.03225255,
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"updated_at": "2021-11-28T01:37:03.559000Z",
"spacegroup": 194
},
{
"id": "mp-6609",
"created_at": "2022-09-04T14:44:19.165748Z",
"structure_string": "Ba2 Ho1 Ru1 O6\n1.0\n0.000000 4.213442 4.213442\n4.213442 0.000000 4.213442\n4.213442 4.213442 0.000000\nBa Ho Ru O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Ru\n0.764222 0.764222 0.235778 O\n0.764222 0.235778 0.764222 O\n0.235778 0.764222 0.235778 O\n0.764222 0.235778 0.235778 O\n0.235778 0.235778 0.764222 O\n0.235778 0.764222 0.764222 O\n",
"nsites": 10,
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],
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"volume": 149.60325945917185,
"volume_molar": 9.009318866179344,
"formula_full": "Ba2 Ho1 Ru1 O6",
"formula_reduced": "Ba2HoRuO6",
"formula_anonymous": "ABC2D6",
"energy": -75.95748335,
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"energy_above_hull": null,
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"band_gap": 0.076,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.455000Z",
"spacegroup": 225
},
{
"id": "mp-13933",
"created_at": "2022-09-04T14:40:55.628640Z",
"structure_string": "Ba2 Ho1 Re1 O6\n1.0\n0.000000 4.223855 4.223855\n4.223855 0.000000 4.223855\n4.223855 4.223855 0.000000\nBa Ho Re O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Re\n0.764402 0.764402 0.235598 O\n0.235598 0.235598 0.764402 O\n0.235598 0.764402 0.235598 O\n0.764402 0.235598 0.764402 O\n0.764402 0.235598 0.235598 O\n0.235598 0.764402 0.764402 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ba-Ho-O-Re",
"density": 7.952461732009897,
"density_atomic": 0.06635031689819695,
"volume": 150.71518068773153,
"volume_molar": 9.07628032770353,
"formula_full": "Ba2 Ho1 Re1 O6",
"formula_reduced": "Ba2HoReO6",
"formula_anonymous": "ABC2D6",
"energy": -81.07559984,
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"updated_at": "2021-11-28T01:35:22.818000Z",
"spacegroup": 225
},
{
"id": "mp-555188",
"created_at": "2022-09-04T14:45:20.966303Z",
"structure_string": "Ba17 Ho16 Zn8 Pt4 O57\n1.0\n-11.541870 11.541870 2.877667\n11.541870 -11.541870 2.877667\n11.541870 11.541870 -2.877667\nBa Ho Zn Pt O\n17 16 8 4 57\ndirect\n0.723604 0.888106 0.611710 Ba\n0.558222 0.932286 0.490508 Ba\n0.649466 0.342128 0.991594 Ba\n0.189083 0.267757 0.456840 Ba\n0.267757 0.810917 0.078673 Ba\n0.067714 0.558222 0.625936 Ba\n0.111894 0.723604 0.835497 Ba\n0.657872 0.649466 0.307338 Ba\n0.888106 0.276396 0.164503 Ba\n0.342128 0.350534 0.692662 Ba\n0.732243 0.189083 0.921327 Ba\n0.441778 0.067714 0.509492 Ba\n0.810917 0.732243 0.543160 Ba\n0.350534 0.657872 0.008406 Ba\n0.932286 0.441778 0.374064 Ba\n0.000000 0.000000 0.000000 Ba\n0.276396 0.111894 0.388290 Ba\n0.506245 0.250721 0.756966 Ho\n0.052228 0.171847 0.224075 Ho\n0.950393 0.674095 0.624488 Ho\n0.947772 0.828153 0.775925 Ho\n0.488546 0.599540 0.088086 Ho\n0.674095 0.049607 0.723702 Ho\n0.400460 0.488546 0.889006 Ho\n0.250721 0.493755 0.744476 Ho\n0.049607 0.325905 0.375512 Ho\n0.171847 0.947772 0.119619 Ho\n0.599540 0.511454 0.110994 Ho\n0.511454 0.400460 0.911914 Ho\n0.493755 0.749279 0.243034 Ho\n0.749279 0.506245 0.255524 Ho\n0.325905 0.950393 0.276298 Ho\n0.828153 0.052228 0.880381 Ho\n0.379418 0.212249 0.591667 Zn\n0.787751 0.379418 0.167170 Zn\n0.075610 0.866677 0.942287 Zn\n0.866677 0.924390 0.791066 Zn\n0.620582 0.787751 0.408333 Zn\n0.133323 0.075610 0.208934 Zn\n0.924390 0.133323 0.057713 Zn\n0.212249 0.620582 0.832830 Zn\n0.417261 0.855677 0.272938 Pt\n0.582739 0.144323 0.727062 Pt\n0.144323 0.417261 0.561583 Pt\n0.855677 0.582739 0.438417 Pt\n0.760589 0.298993 0.059582 O\n0.607620 0.231378 0.838998 O\n0.763553 0.409223 0.689385 O\n0.280162 0.925832 0.689385 O\n0.073821 0.222044 0.797057 O\n0.054789 0.435212 0.490001 O\n0.231378 0.392380 0.623758 O\n0.888083 0.366910 0.767355 O\n0.392380 0.768622 0.161002 O\n0.000610 0.319356 0.823948 O\n0.159274 0.157534 0.316808 O\n0.768622 0.607620 0.376242 O\n0.719838 0.074168 0.310615 O\n0.161340 0.316219 0.975470 O\n0.926179 0.777956 0.202943 O\n0.814130 0.838660 0.154879 O\n0.298993 0.239411 0.538404 O\n0.222044 0.424987 0.148223 O\n0.683781 0.659251 0.845121 O\n0.701007 0.760589 0.461596 O\n0.840726 0.842466 0.683192 O\n0.838660 0.683781 0.024530 O\n0.564788 0.054789 0.619578 O\n0.157534 0.840726 0.998260 O\n0.590777 0.280162 0.354330 O\n0.236447 0.590777 0.310615 O\n0.495407 0.176661 0.176052 O\n0.074168 0.763553 0.354330 O\n0.659251 0.814130 0.975470 O\n0.319356 0.495407 0.318746 O\n0.599555 0.120729 0.232645 O\n0.999390 0.680644 0.176052 O\n0.316219 0.340749 0.154879 O\n0.575013 0.723236 0.797057 O\n0.680644 0.504593 0.681254 O\n0.435212 0.945211 0.380422 O\n0.504593 0.823339 0.823948 O\n0.823339 0.999390 0.318746 O\n0.777956 0.575013 0.851777 O\n0.879271 0.111917 0.478826 O\n0.500000 0.500000 0.000000 O\n0.400445 0.879271 0.767355 O\n0.120729 0.888083 0.521174 O\n0.340749 0.185870 0.024530 O\n0.111917 0.633090 0.232645 O\n0.239411 0.701007 0.940418 O\n0.424987 0.276764 0.202943 O\n0.633090 0.400445 0.521174 O\n0.185870 0.161340 0.845121 O\n0.366910 0.599555 0.478826 O\n0.176661 0.000610 0.681254 O\n0.842466 0.159274 0.001740 O\n0.409223 0.719838 0.645670 O\n0.723236 0.926179 0.148223 O\n0.945211 0.564788 0.509999 O\n0.925832 0.236447 0.645670 O\n0.276764 0.073821 0.851777 O\n",
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"volume": 1533.3909107070676,
"volume_molar": 9.053231278806424,
"formula_full": "Ba17 Ho16 Zn8 Pt4 O57",
"formula_reduced": "Ba17Ho16Zn8Pt4O57",
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"energy": -728.00101128,
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"spacegroup": 87
},
{
"id": "mp-1214459",
"created_at": "2022-09-04T14:42:43.612306Z",
"structure_string": "Ba8 Ho3 Pt4 O18\n1.0\n8.470122 0.000000 0.000000\n0.000000 8.470122 0.000000\n0.000000 0.000000 8.470122\nBa Ho Pt O\n8 3 4 18\ndirect\n0.236898 0.236898 0.236898 Ba\n0.763102 0.763102 0.763102 Ba\n0.763102 0.763102 0.236898 Ba\n0.763102 0.236898 0.763102 Ba\n0.236898 0.236898 0.763102 Ba\n0.236898 0.763102 0.236898 Ba\n0.236898 0.763102 0.763102 Ba\n0.763102 0.236898 0.236898 Ba\n0.500000 0.000000 0.000000 Ho\n0.000000 0.500000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.260903 0.500000 0.000000 O\n0.739097 0.500000 0.000000 O\n0.000000 0.260903 0.500000 O\n0.500000 0.260903 0.000000 O\n0.000000 0.739097 0.500000 O\n0.500000 0.739097 0.000000 O\n0.500000 0.000000 0.260903 O\n0.260903 0.000000 0.500000 O\n0.500000 0.000000 0.739097 O\n0.739097 0.000000 0.500000 O\n0.000000 0.500000 0.260903 O\n0.000000 0.500000 0.739097 O\n0.239414 0.000000 0.000000 O\n0.760586 0.000000 0.000000 O\n0.000000 0.239414 0.000000 O\n0.000000 0.760586 0.000000 O\n0.000000 0.000000 0.239414 O\n0.000000 0.000000 0.760586 O\n",
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"formula_full": "Ba8 Ho3 Pt4 O18",
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"energy": -230.35550996,
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"spacegroup": 221
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{
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"structure_string": "Ba2 Ho4 Pd2 O10\n1.0\n6.552544 0.000000 0.000000\n0.000000 6.552544 0.000000\n0.000000 0.000000 5.916395\nBa Ho Pd O\n2 4 2 10\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.825801 0.674199 0.500000 Ho\n0.674199 0.174199 0.500000 Ho\n0.325801 0.825801 0.500000 Ho\n0.174199 0.325801 0.500000 Ho\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.140536 0.640536 0.261407 O\n0.859464 0.359464 0.261407 O\n0.359464 0.140536 0.261407 O\n0.640536 0.859464 0.261407 O\n0.140536 0.640536 0.738593 O\n0.640536 0.859464 0.738593 O\n0.859464 0.359464 0.738593 O\n0.359464 0.140536 0.738593 O\n",
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"formula_full": "Ba2 Ho4 Pd2 O10",
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"updated_at": "2021-11-28T01:38:16.015000Z",
"spacegroup": 127
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{
"id": "mp-1205699",
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