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{
"id": "jvasp-43052",
"created_at": "2022-09-04T14:38:05.554826Z",
"updated_at": "2022-09-04T14:38:05.554851Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n4.939422 -0.171251 0.017274\n-1.049742 -5.030730 -0.128996\n-1.719636 0.161524 -5.674280\nLi Fe P O\n2 2 2 8\ndirect\n0.725411 0.688619 0.039841 Li\n0.274590 0.311381 -0.039840 Li\n0.012151 0.790319 0.623128 Fe\n-0.012152 0.209682 0.376873 Fe\n0.345815 0.808092 0.228402 P\n0.654184 0.191909 0.771599 P\n0.206347 0.631225 0.398868 O\n0.317107 0.147955 0.684183 O\n0.728638 0.326501 0.014956 O\n0.239555 0.076259 0.202212 O\n0.760445 0.923742 0.797789 O\n0.271363 0.673499 -0.014955 O\n0.682893 0.852045 0.315818 O\n0.793653 0.368776 0.601133 O\n",
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"formula_full": "Li2 Fe2 P2 O8",
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{
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"structure_string": "Al2 V4 O8\n1.0\n5.084903 -0.000774 2.798587\n1.653832 4.808438 2.798587\n-0.001085 -0.000774 5.804165\nAl V O\n2 4 8\ndirect\n0.623596 0.623599 0.623598 Al\n0.376401 0.376403 0.376402 Al\n-0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.000000 V\n-0.000001 0.000000 0.500000 V\n0.252920 0.748271 0.748269 O\n0.251729 0.251732 0.747078 O\n0.251730 0.747079 0.251731 O\n0.248763 0.248764 0.248764 O\n0.748268 0.748271 0.252923 O\n0.747077 0.251732 0.251731 O\n0.748268 0.252923 0.748269 O\n0.751234 0.751238 0.751236 O\n",
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"elements": [
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],
"chemical_system": "Al-O-V",
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"density_atomic": 0.09863054476777121,
"volume": 141.94385758451858,
"volume_molar": 6.105756359938319,
"formula_full": "Al2 V4 O8",
"formula_reduced": "AlV2O4",
"formula_anonymous": "AB2C4",
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"spacegroup": 166
},
{
"id": "jvasp-59597",
"created_at": "2022-09-04T14:37:10.781225Z",
"updated_at": "2022-09-04T14:37:10.781246Z",
"structure_string": "Al2 V4 O8\n1.0\n5.084932 -0.000740 2.798657\n1.653873 4.808455 2.798657\n-0.001038 -0.000740 5.804224\nAl V O\n2 4 8\ndirect\n0.623597 0.623597 0.623599 Al\n0.376402 0.376402 0.376403 Al\n-0.000000 0.500000 0.000001 V\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.000000 V\n-0.000000 0.000000 0.500000 V\n0.252921 0.748269 0.748271 O\n0.251729 0.251730 0.747078 O\n0.251729 0.747077 0.251731 O\n0.248765 0.248765 0.248765 O\n0.748270 0.748269 0.252923 O\n0.747078 0.251730 0.251730 O\n0.748270 0.252922 0.748271 O\n0.751234 0.751234 0.751236 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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],
"chemical_system": "Al-O-V",
"density": 4.512372804221197,
"density_atomic": 0.0986295240563341,
"volume": 141.94532655357474,
"volume_molar": 6.105819548069949,
"formula_full": "Al2 V4 O8",
"formula_reduced": "AlV2O4",
"formula_anonymous": "AB2C4",
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"spacegroup": 166
},
{
"id": "jvasp-48117",
"created_at": "2022-09-04T14:36:09.674110Z",
"updated_at": "2022-09-04T14:36:09.674136Z",
"structure_string": "Li2 Fe3 Te1 O8\n1.0\n5.976979 0.137571 0.097277\n3.107630 5.107430 0.097277\n3.107630 1.794190 4.782906\nLi Fe Te O\n2 3 1 8\ndirect\n0.128129 0.128128 0.128129 Li\n0.871871 0.871870 0.871873 Li\n-0.000000 0.500000 0.500001 Fe\n0.500000 -0.000000 0.500001 Fe\n0.500000 0.500000 0.000001 Fe\n0.500000 0.499999 0.500001 Te\n0.265147 0.265147 0.265148 O\n0.254076 0.254076 0.717601 O\n0.254076 0.717600 0.254077 O\n0.717600 0.254076 0.254077 O\n0.282400 0.745923 0.745925 O\n0.745923 0.282399 0.745925 O\n0.745923 0.745923 0.282401 O\n0.734853 0.734852 0.734855 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-Te",
"density": 5.111840212995545,
"density_atomic": 0.09861946609796314,
"volume": 141.95980321058695,
"volume_molar": 6.106442265686105,
"formula_full": "Li2 Fe3 Te1 O8",
"formula_reduced": "Li2Fe3TeO8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-37676",
"created_at": "2022-09-04T14:38:07.514706Z",
"updated_at": "2022-09-04T14:38:07.514725Z",
"structure_string": "La1 Be1 O3\n1.0\n3.701209 -0.000000 0.000000\n0.000000 3.701209 -0.000000\n0.000000 0.000000 3.701209\nLa Be O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Be\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.416347047077454,
"density_atomic": 0.09861413637897964,
"volume": 50.70266985642627,
"volume_molar": 6.106772295664161,
"formula_full": "La1 Be1 O3",
"formula_reduced": "LaBeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-74744",
"created_at": "2022-09-04T14:35:52.755683Z",
"updated_at": "2022-09-04T14:35:52.755693Z",
"structure_string": "Li1 Be2 Ru1\n1.0\n-1.643789 1.643789 3.753119\n1.643789 -1.643789 3.753119\n1.643789 1.643789 -3.753119\nLi Be Ru\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Be\n0.250000 0.750000 0.500000 Be\n0.750000 0.250000 0.500000 Ru\n",
"nsites": 4,
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"elements": [
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"Ru"
],
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"density": 5.159374484819062,
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"volume": 40.56434482725687,
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"formula_full": "Li1 Be2 Ru1",
"formula_reduced": "LiBe2Ru",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.195848175,
"spacegroup": 119
},
{
"id": "jvasp-119337",
"created_at": "2022-09-04T14:38:30.709155Z",
"updated_at": "2022-09-04T14:38:30.709176Z",
"structure_string": "Mn2 C4 O12\n1.0\n3.970384 0.000129 -2.292399\n1.324050 10.029223 2.294085\n0.000041 0.000519 4.584643\nMn C O\n2 4 12\ndirect\n0.749991 0.749998 0.500012 Mn\n0.250008 0.250001 0.499989 Mn\n0.880724 0.357735 0.761411 C\n0.380709 0.857730 0.761436 C\n0.619289 0.142269 0.238563 C\n0.119277 0.642265 0.238590 C\n0.855354 0.640291 0.943126 O\n0.355371 0.140297 0.943102 O\n0.087737 0.640293 0.504485 O\n0.587751 0.140298 0.504460 O\n0.412247 0.859702 0.495540 O\n0.144646 0.359708 0.056876 O\n0.644627 0.859702 0.056897 O\n0.583291 0.359700 0.727901 O\n0.416705 0.640299 0.272099 O\n0.916724 0.140304 0.272076 O\n0.912261 0.359707 0.495513 O\n0.083278 0.859696 0.727924 O\n",
"nsites": 18,
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"elements": [
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"C",
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],
"chemical_system": "C-Mn-O",
"density": 3.1828548947938295,
"density_atomic": 0.09860110807703858,
"volume": 182.55372937529586,
"volume_molar": 6.107579192005437,
"formula_full": "Mn2 C4 O12",
"formula_reduced": "Mn(CO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 3.886785360153257,
"spacegroup": 148
},
{
"id": "jvasp-11476",
"created_at": "2022-09-04T14:38:06.246881Z",
"updated_at": "2022-09-04T14:38:06.246909Z",
"structure_string": "Ti2 Ni2 O6\n1.0\n4.473728 -0.003391 3.074402\n1.615903 4.171617 3.074273\n-0.004736 -0.003408 5.428095\nTi Ni O\n2 2 6\ndirect\n0.143892 0.143905 0.143900 Ti\n0.856107 0.856096 0.856101 Ti\n0.650856 0.650858 0.650859 Ni\n0.349143 0.349143 0.349142 Ni\n0.945579 0.236105 0.561658 O\n0.561650 0.945582 0.236110 O\n0.236103 0.561654 0.945581 O\n0.054420 0.763896 0.438343 O\n0.438349 0.054419 0.763891 O\n0.763896 0.438347 0.054420 O\n",
"nsites": 10,
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"elements": [
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"O"
],
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"density": 5.06098030609644,
"density_atomic": 0.09859669988416424,
"volume": 101.4232729061768,
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"formula_full": "Ti2 Ni2 O6",
"formula_reduced": "TiNiO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.1269062466666666,
"spacegroup": 148
},
{
"id": "jvasp-48160",
"created_at": "2022-09-04T14:37:05.238825Z",
"updated_at": "2022-09-04T14:37:05.238852Z",
"structure_string": "Li4 Mn2 F8\n1.0\n5.693320 -0.028485 0.030148\n-1.692316 5.436009 -0.032047\n-2.025152 -2.684272 4.595913\nLi Mn F\n4 2 8\ndirect\n0.516804 0.752006 0.763191 Li\n0.990490 0.751722 0.236610 Li\n0.503519 0.238700 0.736614 Li\n0.503769 0.765014 0.263171 Li\n0.143945 0.142152 -0.000099 Mn\n0.893925 0.392151 0.499929 Mn\n0.736882 0.033054 0.701914 F\n0.332802 0.033093 0.297910 F\n0.269534 0.461316 0.806059 F\n0.656958 0.461573 0.193733 F\n0.784870 0.581046 0.797890 F\n0.213122 0.517744 0.306041 F\n0.213385 0.905155 0.693774 F\n0.784807 0.985101 0.201929 F\n",
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"elements": [
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],
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"density": 3.387019093340967,
"density_atomic": 0.09859549325442826,
"volume": 141.99431979991857,
"volume_molar": 6.107927006825463,
"formula_full": "Li4 Mn2 F8",
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"spacegroup": 109
},
{
"id": "jvasp-71778",
"created_at": "2022-09-04T14:36:06.805631Z",
"updated_at": "2022-09-04T14:36:06.805640Z",
"structure_string": "Mn1 Be1 Fe2\n1.0\n-1.709198 1.709198 3.471917\n1.709198 -1.709198 3.471917\n1.709198 1.709198 -3.471917\nMn Be Fe\n1 1 2\ndirect\n0.250000 0.750001 0.500000 Mn\n0.750001 0.250000 0.500000 Be\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n",
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},
{
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"created_at": "2022-09-04T14:38:05.231648Z",
"updated_at": "2022-09-04T14:38:05.231680Z",
"structure_string": "Mg1 Mn1 O3\n1.0\n3.701483 0.000000 -0.000000\n-0.000000 3.701483 0.000000\n0.000000 0.000000 3.701483\nMg Mn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Mg1 Mn1 O3",
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"spacegroup": 221
},
{
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"created_at": "2022-09-04T14:36:58.680896Z",
"updated_at": "2022-09-04T14:36:58.680916Z",
"structure_string": "Mg1 O2\n1.0\n2.913015 0.006839 2.648285\n1.175706 2.665223 2.648285\n0.010465 0.006839 3.936871\nMg O\n1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.571844 0.571844 0.571844 O\n0.428155 0.428155 0.428155 O\n",
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}
]
}