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{
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{
"id": "jvasp-96072",
"created_at": "2022-09-04T14:36:01.445126Z",
"updated_at": "2022-09-04T14:36:01.445151Z",
"structure_string": "Ba2 Al4 Cl16\n1.0\n7.199588 0.000000 0.000000\n0.000000 7.225849 -1.566906\n0.000000 -0.042752 12.543314\nBa Al Cl\n2 4 16\ndirect\n0.136396 0.500000 0.250000 Ba\n0.863604 0.500000 0.750000 Ba\n0.283094 0.710924 0.946239 Al\n0.283094 0.289077 0.553760 Al\n0.716906 0.289077 0.053761 Al\n0.716906 0.710924 0.446239 Al\n0.794209 0.579155 0.101766 Cl\n0.205791 0.420846 0.898233 Cl\n0.205791 0.579155 0.601766 Cl\n0.442860 0.242613 0.111897 Cl\n0.442860 0.757388 0.388102 Cl\n0.557140 0.757388 0.888102 Cl\n0.557140 0.242613 0.611897 Cl\n0.919050 0.862682 0.373080 Cl\n0.080950 0.862682 0.873080 Cl\n0.714305 0.206958 0.877784 Cl\n0.714305 0.793042 0.622215 Cl\n0.285695 0.793042 0.122215 Cl\n0.285695 0.206958 0.377784 Cl\n0.794209 0.420846 0.398233 Cl\n0.919050 0.137318 0.126919 Cl\n0.080950 0.137318 0.626919 Cl\n",
"nsites": 22,
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"elements": [
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"formula_full": "Ba2 Al4 Cl16",
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"spacegroup": 13
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{
"id": "jvasp-1067",
"created_at": "2022-09-04T14:37:11.499661Z",
"updated_at": "2022-09-04T14:37:11.499676Z",
"structure_string": "Bi2 Se3\n1.0\n4.113792 0.008072 9.142179\n1.968617 3.612187 9.142179\n0.013562 0.008072 10.025095\nBi Se\n2 3\ndirect\n0.399996 0.399995 0.399996 Bi\n0.600005 0.600004 0.600005 Bi\n0.000000 0.000000 0.000000 Se\n0.212773 0.212772 0.212773 Se\n0.787228 0.787227 0.787228 Se\n",
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],
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"density": 7.336994209145318,
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"volume": 148.20629535841852,
"volume_molar": 17.85038344333062,
"formula_full": "Bi2 Se3",
"formula_reduced": "Bi2Se3",
"formula_anonymous": "A2B3",
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"spacegroup": 166
},
{
"id": "jvasp-28456",
"created_at": "2022-09-04T14:36:50.311098Z",
"updated_at": "2022-09-04T14:36:50.311118Z",
"structure_string": "Mo1 W2 Se6\n1.0\n3.327298 -0.000000 -0.000000\n-1.663649 2.881551 0.000000\n0.000000 0.000000 27.824359\nMo W Se\n1 2 6\ndirect\n0.666873 0.333744 0.346982 Mo\n0.333219 0.666436 0.109884 W\n0.333219 0.666436 0.584081 W\n0.333536 0.667073 0.407122 Se\n0.666545 0.333090 0.049481 Se\n0.666564 0.333127 0.523601 Se\n0.666564 0.333127 0.170364 Se\n0.666545 0.333090 0.644483 Se\n0.333536 0.667073 0.286843 Se\n",
"nsites": 9,
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"elements": [
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"W",
"Se"
],
"chemical_system": "Mo-Se-W",
"density": 5.834741272271475,
"density_atomic": 0.03373644618697733,
"volume": 266.7738015474228,
"volume_molar": 17.85054871109873,
"formula_full": "Mo1 W2 Se6",
"formula_reduced": "Mo(WSe3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 3.9099895666666655,
"spacegroup": 187
},
{
"id": "jvasp-116315",
"created_at": "2022-09-04T14:38:42.478978Z",
"updated_at": "2022-09-04T14:38:42.479011Z",
"structure_string": "Mg1 Cl3\n1.0\n5.544409 0.567568 -0.125001\n-4.976611 -4.188843 0.348191\n-0.669328 -0.524660 -5.768429\nMg Cl\n1 3\ndirect\n0.873361 0.243885 0.611301 Mg\n-0.124946 0.249222 0.002267 Cl\n0.124944 0.761000 0.456684 Cl\n0.616783 0.733518 0.487021 Cl\n",
"nsites": 4,
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"elements": [
"Mg",
"Cl"
],
"chemical_system": "Cl-Mg",
"density": 1.8297397733088216,
"density_atomic": 0.03373216945094021,
"volume": 118.58116643868897,
"volume_molar": 17.852811894469323,
"formula_full": "Mg1 Cl3",
"formula_reduced": "MgCl3",
"formula_anonymous": "AB3",
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"spacegroup": 1
},
{
"id": "jvasp-86076",
"created_at": "2022-09-04T14:36:20.417568Z",
"updated_at": "2022-09-04T14:36:20.417597Z",
"structure_string": "Rb3 Mn2 Cl7\n1.0\n4.717214 0.000000 -0.894776\n-0.169724 4.714160 -0.894776\n0.549961 0.570118 15.781212\nRb Mn Cl\n3 2 7\ndirect\n0.187504 0.187504 0.375009 Rb\n0.812496 0.812496 0.624990 Rb\n0.500000 0.500000 -0.000000 Rb\n0.372835 0.372835 0.745670 Mn\n0.627165 0.627165 0.254330 Mn\n0.705471 0.705471 0.410941 Cl\n0.111298 0.611298 0.222594 Cl\n0.388703 0.888703 0.777405 Cl\n0.888702 0.388703 0.777405 Cl\n0.294529 0.294529 0.589058 Cl\n0.000000 0.000000 0.000000 Cl\n0.611297 0.111298 0.222594 Cl\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cl-Mn-Rb",
"density": 2.868073620429172,
"density_atomic": 0.0337314918080435,
"volume": 355.75064596278895,
"volume_molar": 17.853170545407007,
"formula_full": "Rb3 Mn2 Cl7",
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"formula_anonymous": "A2B3C7",
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},
{
"id": "jvasp-99795",
"created_at": "2022-09-04T14:36:50.382115Z",
"updated_at": "2022-09-04T14:36:50.382140Z",
"structure_string": "Yb1 La1 Tl2\n1.0\n4.775878 -0.000000 2.757355\n1.591960 4.502742 2.757355\n-0.000000 -0.000000 5.514709\nYb La Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500001 La\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750001 Tl\n",
"nsites": 4,
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"elements": [
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"La",
"Tl"
],
"chemical_system": "La-Tl-Yb",
"density": 10.091552986186764,
"density_atomic": 0.03372928253626544,
"volume": 118.591315889961,
"volume_molar": 17.854339930074243,
"formula_full": "Yb1 La1 Tl2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-86676",
"created_at": "2022-09-04T14:35:41.147129Z",
"updated_at": "2022-09-04T14:35:41.147162Z",
"structure_string": "Rb3 Mn2 Cl7\n1.0\n4.717301 0.000000 -0.894793\n-0.169728 4.714247 -0.894793\n0.550048 0.570208 15.781909\nRb Mn Cl\n3 2 7\ndirect\n0.187515 0.187516 0.375032 Rb\n0.812484 0.812485 0.624969 Rb\n0.500000 0.500000 0.000000 Rb\n0.372829 0.372830 0.745659 Mn\n0.627170 0.627171 0.254342 Mn\n0.705470 0.705471 0.410941 Cl\n0.111308 0.611309 0.222616 Cl\n0.388691 0.888692 0.777384 Cl\n0.888691 0.388692 0.777384 Cl\n0.294529 0.294530 0.589059 Cl\n0.000000 0.000000 0.000000 Cl\n0.611308 0.111309 0.222616 Cl\n",
"nsites": 12,
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"elements": [
"Rb",
"Mn",
"Cl"
],
"chemical_system": "Cl-Mn-Rb",
"density": 2.8678366924624665,
"density_atomic": 0.03372870529178706,
"volume": 355.78003650564085,
"volume_molar": 17.854645495290896,
"formula_full": "Rb3 Mn2 Cl7",
"formula_reduced": "Rb3Mn2Cl7",
"formula_anonymous": "A2B3C7",
"energy_above_hull": 0.5235410796048848,
"spacegroup": 139
},
{
"id": "jvasp-81014",
"created_at": "2022-09-04T14:37:09.000379Z",
"updated_at": "2022-09-04T14:37:09.000400Z",
"structure_string": "Sr2 Li1 Ir1\n1.0\n-15.249236 -0.000002 -8.804152\n-8.903466 -0.439784 -2.187048\n-7.843585 2.558011 -4.022815\nSr Li Ir\n2 1 1\ndirect\n0.654372 0.000001 0.000001 Sr\n0.345628 0.000000 0.000000 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.000001 0.000000 Ir\n",
"nsites": 4,
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"elements": [
"Sr",
"Li",
"Ir"
],
"chemical_system": "Ir-Li-Sr",
"density": 5.2422059543721415,
"density_atomic": 0.03372806709549607,
"volume": 118.59558950338266,
"volume_molar": 17.854983337613724,
"formula_full": "Sr2 Li1 Ir1",
"formula_reduced": "Sr2LiIr",
"formula_anonymous": "ABC2",
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"spacegroup": 139
},
{
"id": "jvasp-56597",
"created_at": "2022-09-04T14:37:09.233467Z",
"updated_at": "2022-09-04T14:37:09.233488Z",
"structure_string": "Tb8 Bi6\n1.0\n7.674113 -0.000000 -2.713209\n-3.837056 6.645976 -2.713209\n0.000000 0.000000 8.139626\nTb Bi\n8 6\ndirect\n0.353440 0.500000 -0.000000 Tb\n0.853440 0.500000 -0.000000 Tb\n0.646559 0.646560 0.646560 Tb\n0.500000 0.000000 0.353440 Tb\n0.146560 0.146560 0.146560 Tb\n-0.000000 0.853441 0.500000 Tb\n0.500000 -0.000000 0.853440 Tb\n-0.000000 0.353440 0.500000 Tb\n0.875000 0.125000 0.750000 Bi\n0.749999 0.875001 0.125000 Bi\n0.250000 0.625000 0.375000 Bi\n0.625000 0.375000 0.250000 Bi\n0.125000 0.750000 0.875000 Bi\n0.375000 0.250000 0.625000 Bi\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Bi-Tb",
"density": 10.101087243125779,
"density_atomic": 0.03372380946097951,
"volume": 415.13696773191793,
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"formula_full": "Tb8 Bi6",
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"spacegroup": 220
},
{
"id": "jvasp-16306",
"created_at": "2022-09-04T14:38:28.232867Z",
"updated_at": "2022-09-04T14:38:28.232878Z",
"structure_string": "Ca1 Te1\n1.0\n3.899726 0.000000 0.000000\n-0.000000 3.899726 0.000000\n-0.000000 -0.000000 3.899726\nCa Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Te\n",
"nsites": 2,
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"elements": [
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],
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"density": 4.694862751740113,
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"volume": 59.30649825836862,
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"formula_full": "Ca1 Te1",
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"spacegroup": 221
},
{
"id": "jvasp-29153",
"created_at": "2022-09-04T14:37:43.008842Z",
"updated_at": "2022-09-04T14:37:43.008864Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n3.312465 0.000000 0.000000\n-1.656232 2.868696 -0.000007\n0.000000 -0.000102 37.447098\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333360 0.666719 0.708872 Te\n0.333360 0.666720 0.606029 Te\n0.333312 0.666624 0.093988 Mo\n0.333265 0.666529 0.469620 Mo\n0.666693 0.333386 0.281789 W\n0.666695 0.333393 0.657479 W\n0.666638 0.333275 0.049240 Se\n0.666648 0.333296 0.138819 Se\n0.333364 0.666729 0.322876 S\n0.666655 0.333311 0.428819 S\n0.666655 0.333311 0.510465 S\n0.333358 0.666719 0.240751 S\n",
"nsites": 12,
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],
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"density": 5.137581865502585,
"density_atomic": 0.033723081552969526,
"volume": 355.83936720466534,
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"formula_full": "Te2 Mo2 W2 Se2 S4",
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"spacegroup": 156
},
{
"id": "jvasp-70426",
"created_at": "2022-09-04T14:36:05.225862Z",
"updated_at": "2022-09-04T14:36:05.225892Z",
"structure_string": "Li2 Be1 Cl2\n1.0\n-2.417380 2.417380 6.343019\n2.417380 -2.417380 6.343019\n2.417380 2.417380 -6.343019\nLi Be Cl\n2 1 2\ndirect\n0.748279 0.748279 0.000000 Li\n0.251721 0.251721 0.000000 Li\n0.000000 0.000000 0.000000 Be\n0.750000 0.250000 0.500000 Cl\n0.250000 0.750000 0.500000 Cl\n",
"nsites": 5,
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"formula_full": "Li2 Be1 Cl2",
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"spacegroup": 139
}
]
}