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{
"id": "mp-1214380",
"created_at": "2022-09-04T14:41:49.310462Z",
"structure_string": "Ba2 Li2 Gd4 Mo8 O32\n1.0\n6.418337 2.659904 0.000000\n-6.418337 2.659904 0.000000\n0.000000 0.450469 19.473656\nBa Li Gd Mo O\n2 2 4 8 32\ndirect\n0.528497 0.471503 0.750000 Ba\n0.471503 0.528497 0.250000 Ba\n0.818215 0.181785 0.750000 Li\n0.181785 0.818215 0.250000 Li\n0.644261 0.355565 0.532204 Gd\n0.355739 0.644435 0.467796 Gd\n0.644435 0.355739 0.967796 Gd\n0.355565 0.644261 0.032204 Gd\n0.237951 0.759605 0.650017 Mo\n0.762049 0.240395 0.349983 Mo\n0.240395 0.762049 0.849983 Mo\n0.759605 0.237951 0.150017 Mo\n0.929761 0.050838 0.593032 Mo\n0.070239 0.949162 0.406968 Mo\n0.949162 0.070239 0.906968 Mo\n0.050838 0.929761 0.093032 Mo\n0.429242 0.029976 0.786618 O\n0.570758 0.970024 0.213382 O\n0.970024 0.570758 0.713382 O\n0.029976 0.429242 0.286618 O\n0.785590 0.955532 0.825467 O\n0.214410 0.044468 0.174533 O\n0.044468 0.214410 0.674533 O\n0.955532 0.785590 0.325467 O\n0.720559 0.757003 0.964101 O\n0.279441 0.242997 0.035899 O\n0.242997 0.279441 0.535899 O\n0.757003 0.720559 0.464101 O\n0.497673 0.788333 0.679950 O\n0.502327 0.211667 0.320050 O\n0.211667 0.502327 0.820050 O\n0.788333 0.497673 0.179950 O\n0.399712 0.106915 0.636372 O\n0.600288 0.893085 0.363628 O\n0.893085 0.600288 0.863628 O\n0.106915 0.399712 0.136372 O\n0.714832 0.803617 0.105364 O\n0.285168 0.196383 0.894636 O\n0.196383 0.285168 0.394636 O\n0.803617 0.714832 0.605364 O\n0.669943 0.011265 0.545018 O\n0.330057 0.988735 0.454982 O\n0.988735 0.330057 0.954982 O\n0.011265 0.669943 0.045018 O\n0.424225 0.903686 0.931645 O\n0.575775 0.096314 0.068355 O\n0.096314 0.575775 0.568355 O\n0.903686 0.424225 0.431645 O\n",
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"formula_full": "Ba2 Li2 Gd4 Mo8 O32",
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"updated_at": "2021-11-28T01:35:26.238000Z",
"spacegroup": 15
},
{
"id": "mp-19485",
"created_at": "2022-09-04T14:42:11.971572Z",
"structure_string": "Ba5 Gd8 Mn4 O21\n1.0\n-7.079930 7.079930 2.925188\n7.079930 -7.079930 2.925188\n7.079930 7.079930 -2.925188\nBa Gd Mn O\n5 8 4 21\ndirect\n0.862038 0.467249 0.329287 Ba\n0.137962 0.532751 0.670713 Ba\n0.467249 0.137962 0.605211 Ba\n0.532751 0.862038 0.394789 Ba\n0.000000 0.000000 0.000000 Ba\n0.751945 0.169403 0.921348 Gd\n0.169403 0.248055 0.417458 Gd\n0.830597 0.751945 0.582542 Gd\n0.248055 0.830597 0.078652 Gd\n0.589555 0.358353 0.947907 Gd\n0.358353 0.410445 0.768798 Gd\n0.641647 0.589555 0.231202 Gd\n0.410445 0.641647 0.052093 Gd\n0.040227 0.750482 0.790709 Mn\n0.249518 0.040227 0.289745 Mn\n0.959773 0.249518 0.209291 Mn\n0.750482 0.959773 0.710255 Mn\n0.899527 0.493115 0.891119 O\n0.493115 0.601996 0.593587 O\n0.008408 0.899527 0.406413 O\n0.601996 0.008408 0.108881 O\n0.100473 0.506885 0.108881 O\n0.506885 0.398004 0.406413 O\n0.991592 0.100473 0.593587 O\n0.398004 0.991592 0.891119 O\n0.071775 0.297536 0.869700 O\n0.297536 0.427837 0.225761 O\n0.202075 0.071775 0.774239 O\n0.427837 0.202075 0.130300 O\n0.928225 0.702464 0.130300 O\n0.702464 0.572163 0.774239 O\n0.797925 0.928225 0.225761 O\n0.572163 0.797925 0.869700 O\n0.625291 0.035337 0.660628 O\n0.500000 0.500000 0.000000 O\n0.374709 0.964663 0.339372 O\n0.964663 0.625291 0.589953 O\n0.035337 0.374709 0.410047 O\n",
"nsites": 38,
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"elements": [
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],
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"density_atomic": 0.06479058400037954,
"volume": 586.5049773247513,
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"formula_full": "Ba5 Gd8 Mn4 O21",
"formula_reduced": "Ba5Gd8Mn4O21",
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"energy": -331.9410034,
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"updated_at": "2021-11-28T01:35:39.641000Z",
"spacegroup": 87
},
{
"id": "mp-510248",
"created_at": "2022-09-04T14:47:43.244759Z",
"structure_string": "Ba4 Gd8 Mn8 O28\n1.0\n5.544188 0.000000 0.000000\n0.000000 5.544188 0.000000\n0.000000 0.000000 20.098601\nBa Gd Mn O\n4 8 8 28\ndirect\n0.244028 0.244028 0.000000 Ba\n0.255972 0.744028 0.500000 Ba\n0.744028 0.255972 0.500000 Ba\n0.755972 0.755972 0.000000 Ba\n0.228731 0.228731 0.183660 Gd\n0.271269 0.728731 0.683660 Gd\n0.728731 0.271269 0.683660 Gd\n0.728731 0.271269 0.316340 Gd\n0.271269 0.728731 0.316340 Gd\n0.771269 0.771269 0.183660 Gd\n0.228731 0.228731 0.816340 Gd\n0.771269 0.771269 0.816340 Gd\n0.246327 0.246327 0.397841 Mn\n0.253673 0.746327 0.897841 Mn\n0.746327 0.253673 0.897841 Mn\n0.746327 0.253673 0.102159 Mn\n0.253673 0.746327 0.102159 Mn\n0.753673 0.753673 0.397841 Mn\n0.246327 0.246327 0.602159 Mn\n0.753673 0.753673 0.602159 Mn\n0.274080 0.725920 0.000000 O\n0.774080 0.774080 0.500000 O\n0.225920 0.225920 0.500000 O\n0.725920 0.274080 0.000000 O\n0.000000 0.500000 0.387650 O\n0.000000 0.500000 0.887650 O\n0.500000 0.000000 0.112350 O\n0.500000 0.000000 0.612350 O\n0.000000 0.500000 0.612350 O\n0.000000 0.500000 0.112350 O\n0.500000 0.000000 0.887650 O\n0.500000 0.000000 0.387650 O\n0.000000 0.000000 0.099557 O\n0.500000 0.500000 0.599557 O\n0.500000 0.500000 0.400443 O\n0.000000 0.000000 0.900443 O\n0.000000 0.000000 0.375397 O\n0.500000 0.500000 0.875397 O\n0.500000 0.500000 0.124603 O\n0.000000 0.000000 0.624603 O\n0.298196 0.298196 0.291650 O\n0.201804 0.798196 0.791650 O\n0.798196 0.201804 0.791650 O\n0.798196 0.201804 0.208350 O\n0.201804 0.798196 0.208350 O\n0.701804 0.701804 0.291650 O\n0.298196 0.298196 0.708350 O\n0.701804 0.701804 0.708350 O\n",
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"elements": [
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],
"chemical_system": "Ba-Gd-Mn-O",
"density": 7.24324532801518,
"density_atomic": 0.0776961522491341,
"volume": 617.7912111540239,
"volume_molar": 7.750886737209195,
"formula_full": "Ba4 Gd8 Mn8 O28",
"formula_reduced": "BaGd2Mn2O7",
"formula_anonymous": "AB2C2D7",
"energy": -475.03917593,
"energy_per_atom": -9.896649498541667,
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"updated_at": "2021-11-28T01:38:11.833000Z",
"spacegroup": 136
},
{
"id": "mp-1079839",
"created_at": "2022-09-04T14:39:09.339802Z",
"structure_string": "Ba2 Gd1 Mo1 O6\n1.0\n6.042211 0.000000 0.000000\n-0.070501 6.053429 0.000000\n-2.981399 -3.025346 4.319797\nBa Gd Mo O\n2 1 1 6\ndirect\n0.253282 0.751691 0.502665 Ba\n0.746718 0.248309 0.497335 Ba\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.000000 Mo\n0.723704 0.734774 0.473645 O\n0.276296 0.265226 0.526355 O\n0.758929 0.286926 0.008942 O\n0.241071 0.713074 0.991058 O\n0.713376 0.759968 0.013044 O\n0.286624 0.240032 0.986956 O\n",
"nsites": 10,
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"elements": [
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"O"
],
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"density": 6.556346761178886,
"density_atomic": 0.06329061580627661,
"volume": 158.00130671201794,
"volume_molar": 9.51506109283705,
"formula_full": "Ba2 Gd1 Mo1 O6",
"formula_reduced": "Ba2GdMoO6",
"formula_anonymous": "ABC2D6",
"energy": -88.85329847999999,
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"updated_at": "2021-11-28T01:34:41.636000Z",
"spacegroup": 2
},
{
"id": "mp-1078907",
"created_at": "2022-09-04T14:42:58.776411Z",
"structure_string": "Ba2 Gd1 Mo1 O6\n1.0\n-3.013682 3.013682 4.317492\n3.013682 -3.013682 4.317492\n3.013682 3.013682 -4.317492\nBa Gd Mo O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500000 Ba\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.000000 Mo\n0.263177 0.263177 0.000000 O\n0.736823 0.736823 0.000000 O\n0.241882 0.295414 0.537296 O\n0.758118 0.704586 0.462704 O\n0.704586 0.241882 0.946468 O\n0.295414 0.758118 0.053532 O\n",
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"formula_full": "Ba2 Gd1 Mo1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 87
},
{
"id": "mp-1095074",
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"structure_string": "Ba2 Gd1 Mo1 O6\n1.0\n-4.281540 -4.281540 0.000000\n-4.281540 0.000000 -4.281540\n0.000000 -4.281540 -4.281540\nBa Gd Mo O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Mo\n0.734134 0.265866 0.265866 O\n0.734134 0.265866 0.734134 O\n0.734134 0.734134 0.265866 O\n0.265866 0.734134 0.734134 O\n0.265866 0.734134 0.265866 O\n0.265866 0.265866 0.734134 O\n",
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"elements": [
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"volume": 156.9748269259925,
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"formula_full": "Ba2 Gd1 Mo1 O6",
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"energy": -88.44203685,
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"spacegroup": 225
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{
"id": "mp-1194728",
"created_at": "2022-09-04T14:44:50.907606Z",
"structure_string": "Ba6 Na2 Gd6 Si12 O40\n1.0\n2.805315 -12.063497 0.000000\n2.805315 12.063497 0.000000\n0.000000 0.000000 14.902063\nBa Na Gd Si O\n6 2 6 12 40\ndirect\n0.010812 0.848843 0.250000 Ba\n0.848843 0.010812 0.750000 Ba\n0.687910 0.173807 0.886523 Ba\n0.173807 0.687910 0.113477 Ba\n0.687910 0.173807 0.613477 Ba\n0.173807 0.687910 0.386523 Ba\n0.469199 0.246223 0.750000 Na\n0.246223 0.469199 0.250000 Na\n0.613881 0.393335 0.030166 Gd\n0.393335 0.613881 0.969834 Gd\n0.613881 0.393335 0.469834 Gd\n0.393335 0.613881 0.530166 Gd\n0.001579 0.001579 0.000000 Gd\n0.001579 0.001579 0.500000 Gd\n0.640059 0.281597 0.250000 Si\n0.281597 0.640059 0.750000 Si\n0.114271 0.812379 0.942858 Si\n0.812379 0.114271 0.057142 Si\n0.114271 0.812379 0.557142 Si\n0.812379 0.114271 0.442858 Si\n0.440863 0.441708 0.860804 Si\n0.441708 0.440863 0.139196 Si\n0.440863 0.441708 0.639196 Si\n0.441708 0.440863 0.360804 Si\n0.095587 0.714881 0.750000 Si\n0.714881 0.095587 0.250000 Si\n0.963449 0.786977 0.965761 O\n0.786977 0.963449 0.034239 O\n0.963449 0.786977 0.534239 O\n0.786977 0.963449 0.465761 O\n0.919572 0.541889 0.969153 O\n0.541889 0.919572 0.030847 O\n0.919572 0.541889 0.530847 O\n0.541889 0.919572 0.469153 O\n0.457805 0.433838 0.750000 O\n0.433838 0.457805 0.250000 O\n0.192988 0.876705 0.834887 O\n0.876705 0.192988 0.165113 O\n0.192988 0.876705 0.665113 O\n0.876705 0.192988 0.334887 O\n0.785623 0.290223 0.250000 O\n0.290223 0.785623 0.750000 O\n0.669604 0.723210 0.892717 O\n0.723210 0.669604 0.107283 O\n0.669604 0.723210 0.607283 O\n0.723210 0.669604 0.392717 O\n0.370128 0.026231 0.998002 O\n0.026231 0.370128 0.001998 O\n0.370128 0.026231 0.501998 O\n0.026231 0.370128 0.498002 O\n0.752867 0.444838 0.161731 O\n0.444838 0.752867 0.838269 O\n0.752867 0.444838 0.338269 O\n0.444838 0.752867 0.661731 O\n0.286848 0.190666 0.114790 O\n0.190666 0.286848 0.885210 O\n0.286848 0.190666 0.385210 O\n0.190666 0.286848 0.614790 O\n0.348879 0.996181 0.250000 O\n0.996181 0.348879 0.750000 O\n0.414560 0.303231 0.912799 O\n0.303231 0.414560 0.087201 O\n0.414560 0.303231 0.587201 O\n0.303231 0.414560 0.412799 O\n0.811577 0.429875 0.750000 O\n0.429875 0.811577 0.250000 O\n",
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],
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"volume": 1008.6285224962301,
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"formula_full": "Ba6 Na2 Gd6 Si12 O40",
"formula_reduced": "Ba3NaGd3(Si3O10)2",
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"energy": -591.49471254,
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"spacegroup": 40
},
{
"id": "mp-1517014",
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"structure_string": "Ba1 Na1 Gd1 W1 O6\n1.0\n-0.000000 -4.234763 -4.234763\n4.234763 -0.000000 -4.234763\n4.234763 -4.234763 -0.000000\nBa Na Gd W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 W\n0.731049 0.268951 0.268951 O\n0.268951 0.731049 0.731049 O\n0.731049 0.268951 0.731049 O\n0.268951 0.731049 0.268951 O\n0.731049 0.731049 0.268951 O\n0.268951 0.268951 0.731049 O\n",
"nsites": 10,
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"formula_full": "Ba1 Na1 Gd1 W1 O6",
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{
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