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{
"id": "jvasp-119959",
"created_at": "2022-09-04T14:38:52.109104Z",
"updated_at": "2022-09-04T14:38:52.109128Z",
"structure_string": "Ba2 Se1\n1.0\n4.609607 0.663223 -0.231379\n-3.972507 -5.258002 -0.248070\n-0.413118 0.618059 -6.451593\nBa Se\n2 1\ndirect\n0.019601 0.458100 0.962010 Ba\n0.019663 0.958130 0.462115 Ba\n0.019549 0.958065 -0.037874 Se\n",
"nsites": 3,
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"volume": 141.21701090362615,
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{
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"created_at": "2022-09-04T14:38:49.356193Z",
"updated_at": "2022-09-04T14:38:49.356222Z",
"structure_string": "Ba2 Se2\n1.0\n8.677699 -2.497922 -3.330053\n7.304342 -6.870340 -3.610766\n0.237539 -2.223701 -4.004335\nBa Se\n2 2\ndirect\n-0.025272 0.070838 -0.203570 Ba\n0.143337 0.409189 0.119823 Ba\n0.559701 0.241716 0.454659 Se\n0.391739 -0.095615 0.129129 Se\n",
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{
"id": "jvasp-10020",
"created_at": "2022-09-04T14:38:32.234901Z",
"updated_at": "2022-09-04T14:38:32.234931Z",
"structure_string": "Ba2 Se2 O6\n1.0\n0.000000 4.729103 -0.048549\n5.699981 0.000000 0.000000\n0.000000 -2.089079 -6.558543\nBa Se O\n2 2 6\ndirect\n0.657605 0.250000 0.293680 Ba\n0.342394 0.750000 0.706319 Ba\n0.066533 0.750000 0.159107 Se\n0.933466 0.250000 0.840892 Se\n0.823461 0.015386 0.677414 O\n0.176538 0.515386 0.322586 O\n0.176538 0.984614 0.322586 O\n0.823461 0.484614 0.677414 O\n0.312024 0.250000 0.881364 O\n0.687975 0.750000 0.118636 O\n",
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"elements": [
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"density_atomic": 0.056379681545619016,
"volume": 177.36886278629663,
"volume_molar": 10.681402581402041,
"formula_full": "Ba2 Se2 O6",
"formula_reduced": "BaSeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 11
},
{
"id": "jvasp-2589",
"created_at": "2022-09-04T14:36:54.463249Z",
"updated_at": "2022-09-04T14:36:54.463275Z",
"structure_string": "Ba2 Se4\n1.0\n4.739299 0.000000 1.421251\n2.280886 4.900390 1.006616\n-0.015900 0.056247 8.665473\nBa Se\n2 4\ndirect\n0.125417 0.250000 0.750000 Ba\n0.874583 0.750000 0.250000 Ba\n0.469396 0.284114 0.027876 Se\n0.781386 0.215886 0.472124 Se\n0.218615 0.784114 0.527876 Se\n0.530604 0.715887 0.972124 Se\n",
"nsites": 6,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ba-Se",
"density": 4.871628628969118,
"density_atomic": 0.02980992187311265,
"volume": 201.27526752801583,
"volume_molar": 20.201799876006145,
"formula_full": "Ba2 Se4",
"formula_reduced": "BaSe2",
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"spacegroup": 15
},
{
"id": "jvasp-8128",
"created_at": "2022-09-04T14:37:05.291792Z",
"updated_at": "2022-09-04T14:37:05.291821Z",
"structure_string": "Ba2 Se6\n1.0\n7.365274 0.000000 -0.000000\n0.000000 7.365274 0.000000\n0.000000 0.000000 4.245861\nBa Se\n2 6\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.807176 0.692823 0.487484 Se\n0.307177 0.807176 0.512515 Se\n0.000000 0.500000 0.168150 Se\n0.500000 0.000000 0.831850 Se\n0.192823 0.307177 0.487484 Se\n0.692823 0.192823 0.512515 Se\n",
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"density": 5.395695245494705,
"density_atomic": 0.034733328107342705,
"volume": 230.3263302404005,
"volume_molar": 17.338219768024207,
"formula_full": "Ba2 Se6",
"formula_reduced": "BaSe3",
"formula_anonymous": "AB3",
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"spacegroup": 113
},
{
"id": "jvasp-79630",
"created_at": "2022-09-04T14:37:15.116193Z",
"updated_at": "2022-09-04T14:37:15.116208Z",
"structure_string": "Ba2 Si2\n1.0\n-0.004972 0.007982 4.150383\n5.057073 -0.014337 0.005997\n-2.511268 6.056122 -0.014683\nBa Si\n2 2\ndirect\n0.750047 0.641415 0.282849 Ba\n0.249953 0.358584 0.717150 Ba\n0.749984 0.941001 0.881978 Si\n0.250017 0.058998 0.118022 Si\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ba-Si",
"density": 4.326871813043787,
"density_atomic": 0.03150551635170357,
"volume": 126.96189312839849,
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"formula_full": "Ba2 Si2",
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"spacegroup": 63
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{
"id": "jvasp-14579",
"created_at": "2022-09-04T14:35:45.688032Z",
"updated_at": "2022-09-04T14:35:45.688065Z",
"structure_string": "Ba2 Si2\n1.0\n4.150396 0.000000 -0.000000\n0.000000 4.659789 -1.964072\n-0.000000 0.019184 6.555256\nBa Si\n2 2\ndirect\n0.250000 0.858524 0.717049 Ba\n0.750001 0.141476 0.282952 Ba\n0.250000 0.559014 0.118029 Si\n0.750001 0.440985 0.881972 Si\n",
"nsites": 4,
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"formula_full": "Ba2 Si2",
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"spacegroup": 63
},
{
"id": "jvasp-24552",
"created_at": "2022-09-04T14:36:30.784832Z",
"updated_at": "2022-09-04T14:36:30.784857Z",
"structure_string": "Ba2 Si4 Ni4\n1.0\n4.226665 0.023860 0.000000\n-0.789297 4.152382 0.000000\n-0.000000 -0.000000 11.423759\nBa Si Ni\n2 4 4\ndirect\n0.794736 0.794737 0.750000 Ba\n0.205263 0.205263 0.250000 Ba\n0.690372 0.690373 0.431806 Si\n0.309626 0.309627 0.931806 Si\n0.690372 0.690373 0.068194 Si\n0.309626 0.309627 0.568194 Si\n0.795472 0.204527 0.000000 Ni\n0.204526 0.795473 0.500000 Ni\n0.795472 0.204527 0.500000 Ni\n0.204526 0.795473 0.000000 Ni\n",
"nsites": 10,
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"elements": [
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"density": 5.144091165157234,
"density_atomic": 0.04982302301295329,
"volume": 200.71042251691833,
"volume_molar": 12.087064163959555,
"formula_full": "Ba2 Si4 Ni4",
"formula_reduced": "Ba(SiNi)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.612103594,
"spacegroup": 63
},
{
"id": "jvasp-55257",
"created_at": "2022-09-04T14:38:34.018710Z",
"updated_at": "2022-09-04T14:38:34.018721Z",
"structure_string": "Ba2 Si6 Sn2 O18\n1.0\n3.404149 -5.896158 0.000000\n3.404149 5.896158 -0.000000\n-0.000000 -0.000000 9.978959\nBa Si Sn O\n2 6 2 18\ndirect\n0.333333 0.666667 0.500000 Ba\n0.333333 0.666667 0.000000 Ba\n0.283230 0.219441 0.250000 Si\n0.936212 0.716770 0.250000 Si\n0.780559 0.063789 0.250000 Si\n0.936212 0.219441 0.750000 Si\n0.283230 0.063789 0.750000 Si\n0.780559 0.716770 0.750000 Si\n0.666667 0.333333 0.000000 Sn\n0.666667 0.333333 0.500000 Sn\n0.194318 0.944480 0.250000 O\n0.750163 0.805683 0.250000 O\n0.055520 0.249838 0.250000 O\n0.750163 0.944480 0.750000 O\n0.194318 0.249838 0.750000 O\n0.055520 0.805683 0.750000 O\n0.925060 0.345291 0.614106 O\n0.925060 0.345291 0.885895 O\n0.925060 0.579769 0.385895 O\n0.654709 0.074941 0.114106 O\n0.925060 0.579769 0.114106 O\n0.420232 0.345291 0.114106 O\n0.654709 0.579769 0.885895 O\n0.420232 0.345291 0.385895 O\n0.654709 0.579769 0.614106 O\n0.654709 0.074941 0.385895 O\n0.420232 0.074941 0.885895 O\n0.420232 0.074941 0.614106 O\n",
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"formula_full": "Ba2 Si6 Sn2 O18",
"formula_reduced": "BaSi3SnO9",
"formula_anonymous": "ABC3D9",
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"spacegroup": 188
},
{
"id": "jvasp-45378",
"created_at": "2022-09-04T14:36:30.857887Z",
"updated_at": "2022-09-04T14:36:30.857920Z",
"structure_string": "Ba2 Si8 O18\n1.0\n3.282380 -5.685249 -0.000000\n3.282380 5.685249 0.000000\n0.000000 0.000000 9.464062\nBa Si O\n2 8 18\ndirect\n0.333333 0.666667 0.500000 Ba\n0.333333 0.666667 0.000000 Ba\n0.666667 0.333333 0.000000 Si\n0.787517 0.699125 0.750000 Si\n0.300875 0.088391 0.750000 Si\n0.666667 0.333333 0.500000 Si\n0.787517 0.088391 0.250000 Si\n0.911609 0.699125 0.250000 Si\n0.300875 0.212483 0.250000 Si\n0.911609 0.212483 0.750000 Si\n0.894295 0.337965 0.606887 O\n0.734885 0.811721 0.250000 O\n0.076836 0.265115 0.250000 O\n0.188279 0.923164 0.250000 O\n0.076836 0.811721 0.750000 O\n0.734885 0.923164 0.750000 O\n0.188279 0.265115 0.750000 O\n0.894295 0.337965 0.893112 O\n0.894295 0.556330 0.393112 O\n0.662035 0.105705 0.106887 O\n0.894295 0.556330 0.106887 O\n0.443670 0.337965 0.106887 O\n0.662035 0.556330 0.893112 O\n0.443670 0.337965 0.393112 O\n0.662035 0.556330 0.606887 O\n0.662035 0.105705 0.393112 O\n0.443670 0.105705 0.893112 O\n0.443670 0.105705 0.606887 O\n",
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"formula_full": "Ba2 Si8 O18",
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"spacegroup": 188
},
{
"id": "jvasp-23208",
"created_at": "2022-09-04T14:37:34.974038Z",
"updated_at": "2022-09-04T14:37:34.974054Z",
"structure_string": "Ba2 Sm1 Mo1 O6\n1.0\n5.231728 0.000000 -3.013451\n-1.735735 4.935402 -3.013451\n-0.006059 -0.008553 6.037674\nBa Sm Mo O\n2 1 1 6\ndirect\n0.250000 0.750000 0.499999 Ba\n0.750001 0.250001 0.500000 Ba\n0.500001 0.500001 0.000000 Sm\n0.000000 0.000000 0.000000 Mo\n0.768852 0.768851 0.000002 O\n0.231151 0.768851 0.000001 O\n0.768851 0.231149 0.000000 O\n0.231150 0.231149 0.000001 O\n0.231145 0.231144 0.462289 O\n0.768855 0.768854 0.537711 O\n",
"nsites": 10,
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"elements": [
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"density": 6.582849918271375,
"density_atomic": 0.06425613602565852,
"volume": 155.6271605875404,
"volume_molar": 9.372086671372927,
"formula_full": "Ba2 Sm1 Mo1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-12412",
"created_at": "2022-09-04T14:37:09.903845Z",
"updated_at": "2022-09-04T14:37:09.903884Z",
"structure_string": "Ba2 Sm1 Nb1 O6\n1.0\n5.288363 -0.000000 3.053238\n1.762788 4.985917 3.053238\n-0.000000 -0.000000 6.106476\nBa Sm Nb O\n2 1 1 6\ndirect\n0.750000 0.750001 0.750001 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500001 Sm\n0.000000 0.000000 0.000000 Nb\n0.234241 0.765760 0.765760 O\n0.234241 0.765760 0.234241 O\n0.765759 0.234241 0.765760 O\n0.234241 0.234241 0.765760 O\n0.765759 0.234241 0.234241 O\n0.765759 0.765760 0.234241 O\n",
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"formula_full": "Ba2 Sm1 Nb1 O6",
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}