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{
"id": "jvasp-40658",
"created_at": "2022-09-04T14:38:00.462394Z",
"updated_at": "2022-09-04T14:38:00.462419Z",
"structure_string": "Li8 V2 F12\n1.0\n0.000000 5.154006 0.676586\n8.865174 0.000000 0.000000\n0.000000 -2.467329 -5.430313\nLi V F\n8 2 12\ndirect\n0.244076 0.834191 0.895486 Li\n0.744076 0.665808 0.895486 Li\n0.069998 0.159912 0.593946 Li\n0.569998 0.340088 0.593946 Li\n0.430002 0.659912 0.406053 Li\n0.930002 0.840087 0.406053 Li\n0.255924 0.334191 0.104513 Li\n0.755924 0.165809 0.104513 Li\n0.500000 0.000000 0.499999 V\n-0.000000 0.500000 0.500000 V\n0.547159 0.176506 0.287974 F\n0.002361 0.668703 0.253217 F\n0.029058 0.013723 0.290249 F\n0.047159 0.323493 0.287975 F\n0.952841 0.676506 0.712024 F\n0.497639 0.168703 0.746782 F\n-0.002361 0.331297 0.746782 F\n0.452841 0.823493 0.712024 F\n0.470942 0.513723 0.709750 F\n0.529059 0.486277 0.290249 F\n0.970942 0.986276 0.709750 F\n0.502361 0.831297 0.253217 F\n",
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"formula_full": "Li8 V2 F12",
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"formula_anonymous": "AB4C6",
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{
"id": "jvasp-46859",
"created_at": "2022-09-04T14:38:04.170474Z",
"updated_at": "2022-09-04T14:38:04.170498Z",
"structure_string": "Li4 Mn4 F12\n1.0\n4.921054 -0.000000 0.000000\n-0.000000 5.341697 0.000000\n0.000000 0.000000 8.812052\nLi Mn F\n4 4 12\ndirect\n0.000000 0.250000 0.200353 Li\n0.000000 0.750000 0.799647 Li\n0.500000 0.750000 0.700353 Li\n0.500000 0.250000 0.299647 Li\n0.000000 0.750000 0.403010 Mn\n0.000000 0.250000 0.596989 Mn\n0.500000 0.750000 0.096989 Mn\n0.500000 0.250000 0.903010 Mn\n0.250000 0.046568 0.750000 F\n0.250000 0.546568 0.250000 F\n0.278934 0.588081 0.908787 F\n0.278934 0.088081 0.091213 F\n0.721065 0.911920 0.908787 F\n0.778933 0.411920 0.408787 F\n0.749999 0.953433 0.250000 F\n0.749999 0.453432 0.750000 F\n0.221066 0.088081 0.408787 F\n0.778933 0.911920 0.591213 F\n0.721065 0.411920 0.091213 F\n0.221066 0.588081 0.591213 F\n",
"nsites": 20,
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"elements": [
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"Mn",
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],
"chemical_system": "F-Li-Mn",
"density": 3.4086504215876525,
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"volume": 231.64046688520625,
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"formula_full": "Li4 Mn4 F12",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
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"spacegroup": 52
},
{
"id": "jvasp-71814",
"created_at": "2022-09-04T14:35:42.519312Z",
"updated_at": "2022-09-04T14:35:42.519341Z",
"structure_string": "Li1 Be1 Cu2\n1.0\n-1.716564 1.716564 3.723509\n1.716564 -1.716564 3.723509\n1.716564 1.716564 -3.723509\nLi Be Cu\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Li\n0.749999 0.250000 0.499999 Be\n0.000000 0.000000 0.000000 Cu\n0.250000 0.749999 0.499999 Cu\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.412400586726849,
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"volume": 43.8866468203446,
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"formula_full": "Li1 Be1 Cu2",
"formula_reduced": "LiBeCu2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.4188492499999999,
"spacegroup": 119
},
{
"id": "jvasp-48750",
"created_at": "2022-09-04T14:35:50.857550Z",
"updated_at": "2022-09-04T14:35:50.857581Z",
"structure_string": "Li2 V2 F6\n1.0\n5.189718 0.000299 -0.000202\n2.594457 4.494406 0.000125\n2.594484 1.497885 4.706417\nLi V F\n2 2 6\ndirect\n0.202276 0.202275 0.393192 Li\n0.702269 0.702279 0.893193 Li\n0.493773 0.493767 0.518683 V\n0.993766 0.993776 0.018684 V\n0.403128 0.079647 0.741176 F\n0.276041 0.579661 0.241175 F\n0.903131 0.276044 0.241175 F\n0.776047 0.403125 0.741173 F\n0.079655 0.776037 0.741178 F\n0.579645 0.903129 0.241177 F\n",
"nsites": 10,
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"elements": [
"Li",
"V",
"F"
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"chemical_system": "F-Li-V",
"density": 3.4755254323123936,
"density_atomic": 0.09109732187582752,
"volume": 109.77271114106681,
"volume_molar": 6.6106671809832465,
"formula_full": "Li2 V2 F6",
"formula_reduced": "LiVF3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.4188570095,
"spacegroup": 161
},
{
"id": "jvasp-35783",
"created_at": "2022-09-04T14:37:20.157455Z",
"updated_at": "2022-09-04T14:37:20.157481Z",
"structure_string": "Sc1 Cu2\n1.0\n3.313647 -0.000000 0.000000\n-0.000000 3.313647 0.000000\n-1.656824 -1.656824 4.148924\nSc Cu\n1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.672063 0.672063 0.344123 Cu\n0.327939 0.327939 0.655876 Cu\n",
"nsites": 3,
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"elements": [
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],
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"density": 6.271198408789268,
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"volume": 45.55624947259726,
"volume_molar": 9.144871560721883,
"formula_full": "Sc1 Cu2",
"formula_reduced": "ScCu2",
"formula_anonymous": "AB2",
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"spacegroup": 139
},
{
"id": "jvasp-36128",
"created_at": "2022-09-04T14:37:37.159554Z",
"updated_at": "2022-09-04T14:37:37.159579Z",
"structure_string": "In1 Ag1 Se2\n1.0\n-2.002020 -3.467599 -0.000000\n-4.004039 -0.000000 0.000000\n-2.002020 -1.155866 -6.585049\nIn Ag Se\n1 1 2\ndirect\n0.500001 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ag\n0.750937 0.750936 0.747193 Se\n0.249064 0.249064 0.252807 Se\n",
"nsites": 4,
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"density_atomic": 0.04374957237572194,
"volume": 91.42946508477715,
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"formula_full": "In1 Ag1 Se2",
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"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-78576",
"created_at": "2022-09-04T14:36:31.412787Z",
"updated_at": "2022-09-04T14:36:31.412816Z",
"structure_string": "H1\n1.0\n-0.000000 -0.000000 -0.993673\n-1.887152 -1.887152 -0.000000\n-1.887152 1.887152 0.000000\nH\n1\ndirect\n0.499999 -0.000000 0.000000 H\n",
"nsites": 1,
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"elements": [
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"chemical_system": "H",
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"density_atomic": 0.14129043155308013,
"volume": 7.07762011204785,
"volume_molar": 4.262242456055912,
"formula_full": "H1",
"formula_reduced": "H",
"formula_anonymous": "A",
"energy_above_hull": 0.4190200000000001,
"spacegroup": 123
},
{
"id": "jvasp-12018",
"created_at": "2022-09-04T14:37:11.388883Z",
"updated_at": "2022-09-04T14:37:11.388904Z",
"structure_string": "Sr2 Sb2 Se4 F2\n1.0\n4.121697 0.000000 -0.000000\n-0.000000 4.121697 -0.000000\n-0.000000 0.000000 14.413476\nSr Sb Se F\n2 2 4 2\ndirect\n0.250000 0.250000 0.599433 Sr\n0.750001 0.750001 0.400567 Sr\n0.250000 0.250000 0.131813 Sb\n0.750001 0.750001 0.868188 Sb\n0.750001 0.750001 0.690537 Se\n0.750001 0.750001 0.108126 Se\n0.250000 0.250000 0.891875 Se\n0.250000 0.250000 0.309463 Se\n0.750001 0.250000 0.500000 F\n0.250000 0.750001 0.500000 F\n",
"nsites": 10,
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"elements": [
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"Sb",
"Se",
"F"
],
"chemical_system": "F-Sb-Se-Sr",
"density": 5.239395134899597,
"density_atomic": 0.040839380578791364,
"volume": 244.86169619313918,
"volume_molar": 14.745916012074405,
"formula_full": "Sr2 Sb2 Se4 F2",
"formula_reduced": "SrSbSe2F",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.4190298851666667,
"spacegroup": 129
},
{
"id": "jvasp-48575",
"created_at": "2022-09-04T14:36:44.026796Z",
"updated_at": "2022-09-04T14:36:44.026806Z",
"structure_string": "Li4 Mn2 F8\n1.0\n0.000000 3.224800 -0.017836\n9.647953 0.000000 0.000000\n0.000000 -0.028027 -5.024792\nLi Mn F\n4 2 8\ndirect\n0.499998 0.818284 0.482830 Li\n0.500001 0.318284 0.017170 Li\n0.499998 0.681716 0.982830 Li\n0.500001 0.181716 0.517170 Li\n-0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000009 0.373478 0.170537 F\n0.000009 0.126522 0.670537 F\n0.500002 0.628316 0.346396 F\n0.500002 0.871683 0.846396 F\n0.499998 0.128316 0.153604 F\n0.499997 0.371683 0.653604 F\n-0.000010 0.873478 0.329463 F\n-0.000010 0.626522 0.829463 F\n",
"nsites": 14,
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"elements": [
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"density": 3.0762325668652184,
"density_atomic": 0.08954855551057238,
"volume": 156.3397636084383,
"volume_molar": 6.725000448822434,
"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
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"spacegroup": 55
},
{
"id": "jvasp-117560",
"created_at": "2022-09-04T14:38:51.698867Z",
"updated_at": "2022-09-04T14:38:51.698889Z",
"structure_string": "Ba1 Se1 Cl1\n1.0\n7.620151 -0.000000 0.000000\n-0.000000 7.620151 0.000000\n-0.000000 -0.000000 8.511984\nBa Se Cl\n1 1 1\ndirect\n0.000000 0.000000 -0.005524 Ba\n0.000000 0.000000 0.663939 Se\n0.000000 0.000000 0.325266 Cl\n",
"nsites": 3,
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"elements": [
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],
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"density": 0.8457526592991935,
"density_atomic": 0.006069645146823129,
"volume": 494.26283208174186,
"volume_molar": 99.21734490774978,
"formula_full": "Ba1 Se1 Cl1",
"formula_reduced": "BaSeCl",
"formula_anonymous": "ABC",
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},
{
"id": "jvasp-14581",
"created_at": "2022-09-04T14:36:06.471812Z",
"updated_at": "2022-09-04T14:36:06.471835Z",
"structure_string": "Tm1 Cd1\n1.0\n3.667742 0.000000 0.000000\n0.000000 3.667742 -0.000000\n0.000000 0.000000 3.667742\nTm Cd\n1 1\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 2,
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"elements": [
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],
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"formula_full": "Tm1 Cd1",
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},
{
"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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}
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}