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{
"id": "jvasp-86770",
"created_at": "2022-09-04T14:35:42.240094Z",
"updated_at": "2022-09-04T14:35:42.240116Z",
"structure_string": "Rb2 Cr2 Cl6\n1.0\n6.164271 0.022637 -0.272324\n-0.174876 6.004170 -3.459366\n0.043422 0.013045 6.965051\nRb Cr Cl\n2 2 6\ndirect\n0.756708 0.333368 0.666735 Rb\n0.243290 0.666633 0.333265 Rb\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.224662 0.675588 0.838271 Cl\n0.224663 0.162684 0.838271 Cl\n0.303492 0.166964 0.333927 Cl\n0.775337 0.324413 0.161729 Cl\n0.775336 0.837317 0.161729 Cl\n0.696507 0.833038 0.666073 Cl\n",
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"formula_full": "Rb2 Cr2 Cl6",
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{
"id": "jvasp-7719",
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"updated_at": "2022-09-04T14:37:03.573419Z",
"structure_string": "Na1 Er1 O2\n1.0\n3.225645 -0.002100 4.861881\n1.464595 2.873979 4.861881\n-0.003430 -0.002100 5.834608\nNa Er O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Er\n0.737360 0.737360 0.737360 O\n0.262640 0.262640 0.262640 O\n",
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{
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"updated_at": "2022-09-04T14:37:14.328670Z",
"structure_string": "Al1 Zn1 Ni2\n1.0\n-8.316399 0.000000 -4.801475\n-5.437342 0.217513 -0.185197\n-4.687117 2.339471 -1.484626\nAl Zn Ni\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.500001 -0.000001 0.000000 Zn\n0.753353 -0.000001 0.000000 Ni\n0.246648 -0.000000 0.000000 Ni\n",
"nsites": 4,
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"elements": [
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"density": 6.303213541304082,
"density_atomic": 0.07237929406963887,
"volume": 55.26442405132396,
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"formula_full": "Al1 Zn1 Ni2",
"formula_reduced": "AlZnNi2",
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"spacegroup": 71
},
{
"id": "jvasp-3540",
"created_at": "2022-09-04T14:35:54.516286Z",
"updated_at": "2022-09-04T14:35:54.516312Z",
"structure_string": "K2 Re1 Cl6\n1.0\n5.985755 0.000000 3.455877\n1.995252 5.643424 3.455877\n0.000000 0.000000 6.911754\nK Re Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.749999 0.749999 0.750001 K\n0.000000 0.000000 0.000000 Re\n0.757019 0.242980 0.757020 Cl\n0.757019 0.242980 0.242981 Cl\n0.757019 0.757020 0.242981 Cl\n0.242980 0.757020 0.242981 Cl\n0.242980 0.242980 0.757020 Cl\n0.242980 0.757020 0.757020 Cl\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Cl-K-Re",
"density": 3.3933471010856837,
"density_atomic": 0.03854718065081128,
"volume": 233.4801105566869,
"volume_molar": 15.622778782585893,
"formula_full": "K2 Re1 Cl6",
"formula_reduced": "K2ReCl6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.5966964894444444,
"spacegroup": 225
},
{
"id": "jvasp-68422",
"created_at": "2022-09-04T14:36:00.227094Z",
"updated_at": "2022-09-04T14:36:00.227119Z",
"structure_string": "Be1 Ga1 Pb2\n1.0\n-2.105924 2.105924 5.372217\n2.105924 -2.105924 5.372217\n2.105924 2.105924 -5.372217\nBe Ga Pb\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Be\n0.749999 0.250000 0.499999 Ga\n0.000000 0.000000 0.000000 Pb\n0.250000 0.749999 0.499999 Pb\n",
"nsites": 4,
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],
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"density": 8.59243309162649,
"density_atomic": 0.041972135394337855,
"volume": 95.30132223245448,
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"formula_full": "Be1 Ga1 Pb2",
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"formula_anonymous": "ABC2",
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"spacegroup": 119
},
{
"id": "jvasp-118122",
"created_at": "2022-09-04T14:38:31.414436Z",
"updated_at": "2022-09-04T14:38:31.414456Z",
"structure_string": "Sr1 P1 Cl1\n1.0\n5.309529 0.000000 0.000000\n-2.654764 4.598187 -0.000000\n0.000000 0.000000 3.570061\nSr P Cl\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Sr\n0.333334 0.666667 0.000000 P\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 3,
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"elements": [
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{
"id": "jvasp-114451",
"created_at": "2022-09-04T14:38:40.829620Z",
"updated_at": "2022-09-04T14:38:40.829640Z",
"structure_string": "Ca1 Pd1 Au1\n1.0\n2.873032 0.000000 0.000000\n0.000000 2.873032 -0.000000\n0.000000 0.000000 8.133051\nCa Pd Au\n1 1 1\ndirect\n0.000000 0.000000 0.687469 Ca\n0.000000 0.000000 0.002272 Pd\n0.000000 0.000000 0.342059 Au\n",
"nsites": 3,
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"elements": [
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"volume": 67.1327475662607,
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"formula_full": "Ca1 Pd1 Au1",
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{
"id": "jvasp-100172",
"created_at": "2022-09-04T14:36:31.974786Z",
"updated_at": "2022-09-04T14:36:31.974805Z",
"structure_string": "Ga2 Ge6\n1.0\n6.000990 0.000000 0.000000\n-3.000495 5.197010 0.000000\n0.000000 -0.000000 5.079580\nGa Ge\n2 6\ndirect\n0.333332 0.666667 0.750000 Ga\n0.666667 0.333333 0.250000 Ga\n0.163851 0.327703 0.250000 Ge\n0.672297 0.836149 0.250000 Ge\n0.163851 0.836149 0.250000 Ge\n0.836148 0.672297 0.750000 Ge\n0.327703 0.163851 0.750000 Ge\n0.836148 0.163851 0.750000 Ge\n",
"nsites": 8,
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"volume": 158.41790297657522,
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"formula_full": "Ga2 Ge6",
"formula_reduced": "GaGe3",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-30656",
"created_at": "2022-09-04T14:37:32.454314Z",
"updated_at": "2022-09-04T14:37:32.454339Z",
"structure_string": "Mg4 Sn4 O8\n1.0\n3.173911 -0.343345 0.931562\n0.601245 9.200028 1.405814\n0.618574 0.892043 8.799118\nMg Sn O\n4 4 8\ndirect\n0.401679 0.006386 0.350956 Mg\n0.594329 0.973531 0.677258 Mg\n0.203420 0.778654 0.122844 Mg\n0.792632 0.201271 0.905355 Mg\n0.350425 0.291236 0.579670 Sn\n0.026293 0.314707 0.205305 Sn\n0.969726 0.665203 0.822892 Sn\n0.645635 0.688684 0.448530 Sn\n0.211851 0.843635 0.587913 O\n0.383896 0.305383 0.810874 O\n0.612156 0.674541 0.217327 O\n0.784164 0.136279 0.440291 O\n0.026003 0.080828 0.741464 O\n0.578055 0.186302 0.144207 O\n0.970028 0.899092 0.286742 O\n0.417964 0.793606 0.883994 O\n",
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"density": 4.656008842279846,
"density_atomic": 0.06408441080121362,
"volume": 249.6707046216144,
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"formula_full": "Mg4 Sn4 O8",
"formula_reduced": "MgSnO2",
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"spacegroup": 2
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{
"id": "jvasp-9252",
"created_at": "2022-09-04T14:38:11.641024Z",
"updated_at": "2022-09-04T14:38:11.641055Z",
"structure_string": "Mg4 Sn4 O8\n1.0\n3.323118 0.001056 -0.125259\n0.350445 8.353781 -0.233796\n0.320090 2.749427 8.909850\nMg Sn O\n4 4 8\ndirect\n0.247237 0.350941 0.006380 Mg\n0.728523 0.677267 0.973535 Mg\n0.673808 0.123064 0.778702 Mg\n0.301967 0.905133 0.201222 Mg\n0.069844 0.579325 0.291238 Sn\n0.768230 0.204920 0.314712 Sn\n0.207537 0.823286 0.665200 Sn\n0.905914 0.448877 0.688679 Sn\n0.200181 0.588104 0.843632 O\n0.805117 0.810497 0.305328 O\n0.170655 0.217704 0.674595 O\n0.775582 0.440104 0.136281 O\n0.232615 0.741375 0.080801 O\n0.277652 0.143982 0.186340 O\n0.743144 0.286830 0.899116 O\n0.698114 0.884221 0.793572 O\n",
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{
"id": "jvasp-64282",
"created_at": "2022-09-04T14:36:02.500454Z",
"updated_at": "2022-09-04T14:36:02.500474Z",
"structure_string": "Ba4 Co1 Pb1\n1.0\n0.000000 4.908906 4.908906\n4.908906 0.000000 4.908906\n4.908906 4.908906 -0.000000\nBa Co Pb\n4 1 1\ndirect\n0.125019 0.624994 0.624994 Ba\n0.624994 0.624994 0.624994 Ba\n0.624994 0.125019 0.624994 Ba\n0.624994 0.624994 0.125019 Ba\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Pb\n",
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"formula_full": "Ba4 Co1 Pb1",
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"spacegroup": 216
},
{
"id": "jvasp-10183",
"created_at": "2022-09-04T14:37:16.371101Z",
"updated_at": "2022-09-04T14:37:16.371125Z",
"structure_string": "Ba2 Ga4 Se8\n1.0\n6.501387 -0.116590 0.000000\n-3.311040 5.596305 0.000000\n0.000000 0.000000 11.421080\nBa Ga Se\n2 4 8\ndirect\n0.500000 0.500000 0.250000 Ba\n0.500000 0.500000 0.750000 Ba\n0.242560 0.759138 0.500000 Ga\n0.757441 0.240862 0.500000 Ga\n0.240863 0.757441 0.000000 Ga\n0.759138 0.242560 0.000000 Ga\n0.500000 0.000000 0.336136 Se\n0.000000 0.500000 0.163864 Se\n0.653132 0.825016 0.000000 Se\n0.346868 0.174985 0.000000 Se\n0.825016 0.653132 0.500000 Se\n0.174985 0.346868 0.500000 Se\n0.500000 0.000000 0.663865 Se\n0.000000 0.500000 0.836136 Se\n",
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