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{
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{
"id": "jvasp-5470",
"created_at": "2022-09-04T14:38:08.716787Z",
"updated_at": "2022-09-04T14:38:08.716819Z",
"structure_string": "Au4 S4 Cl20\n1.0\n0.000000 8.023561 -0.072071\n8.070099 0.000000 0.000000\n0.000000 -5.711018 -11.565242\nAu S Cl\n4 4 20\ndirect\n0.910597 0.677447 0.341492 Au\n0.089402 0.177447 0.158508 Au\n0.089402 0.322553 0.658508 Au\n0.910597 0.822553 0.841491 Au\n0.762686 0.773645 0.963066 S\n0.762686 0.726355 0.463066 S\n0.237314 0.226355 0.036934 S\n0.237313 0.273645 0.536933 S\n0.076947 0.629241 0.235109 Cl\n0.643429 0.784737 0.675549 Cl\n0.356570 0.284737 0.824451 Cl\n0.248325 0.022022 0.544566 Cl\n0.643429 0.715263 0.175549 Cl\n0.751674 0.522022 0.955433 Cl\n0.923052 0.129241 0.264890 Cl\n0.356570 0.215263 0.324451 Cl\n0.923052 0.370759 0.764890 Cl\n0.820455 0.349871 0.485873 Cl\n0.179544 0.650129 0.514127 Cl\n0.820455 0.150129 0.985873 Cl\n0.248325 0.477978 0.044566 Cl\n0.179544 0.849871 0.014127 Cl\n0.508374 0.167132 0.123666 Cl\n0.508374 0.332868 0.623666 Cl\n0.491625 0.832868 0.876334 Cl\n0.491626 0.667132 0.376334 Cl\n0.076947 0.870759 0.735109 Cl\n0.751675 0.977978 0.455433 Cl\n",
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],
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"volume": 752.181836597794,
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"formula_full": "Au4 S4 Cl20",
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{
"id": "jvasp-29154",
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"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.291125 0.000021 -0.000193\n-1.645545 2.850077 -0.001523\n-0.002020 -0.019539 34.367267\nMo W Se S\n2 2 6 2\ndirect\n0.333422 0.666960 0.094713 Mo\n0.333344 0.666749 0.467109 Mo\n0.666656 0.333259 0.280922 W\n0.666594 0.333078 0.660182 W\n0.333711 0.667222 0.709475 Se\n0.666349 0.332883 0.045699 Se\n0.666195 0.332526 0.418055 Se\n0.667129 0.334064 0.143775 Se\n0.667208 0.334164 0.516173 Se\n0.332761 0.665712 0.610806 Se\n0.333724 0.667327 0.325808 S\n0.332926 0.666061 0.236033 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 5.653096697561822,
"density_atomic": 0.03722492401954339,
"volume": 322.36466066928443,
"volume_molar": 16.177711355000557,
"formula_full": "Mo2 W2 Se6 S2",
"formula_reduced": "MoWSe3S",
"formula_anonymous": "ABCD3",
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"spacegroup": 156
},
{
"id": "jvasp-67763",
"created_at": "2022-09-04T14:35:45.344775Z",
"updated_at": "2022-09-04T14:35:45.344791Z",
"structure_string": "Sr1 Be1 Bi1\n1.0\n-1.868722 1.868722 5.769618\n1.868722 -1.868722 5.769618\n1.868722 1.868722 -5.769618\nSr Be Bi\n1 1 1\ndirect\n0.659025 0.659025 0.000000 Sr\n0.969622 0.969622 0.000000 Be\n0.371354 0.371354 0.000000 Bi\n",
"nsites": 3,
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"elements": [
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"Be",
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],
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"density": 6.29685770512381,
"density_atomic": 0.03722415145105253,
"volume": 80.59283779631123,
"volume_molar": 16.178047115241146,
"formula_full": "Sr1 Be1 Bi1",
"formula_reduced": "SrBeBi",
"formula_anonymous": "ABC",
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"spacegroup": 107
},
{
"id": "jvasp-63821",
"created_at": "2022-09-04T14:36:00.500544Z",
"updated_at": "2022-09-04T14:36:00.500571Z",
"structure_string": "Na4 Bi2 Au2\n1.0\n3.807879 -4.730885 0.000000\n3.807879 4.730885 0.000000\n-0.000000 0.000000 5.965186\nNa Bi Au\n4 2 2\ndirect\n0.863084 0.503513 0.750001 Na\n0.136916 0.496487 0.250000 Na\n0.503513 0.863084 0.750001 Na\n0.496487 0.136916 0.250000 Na\n0.314059 0.314059 0.750001 Bi\n0.685942 0.685942 0.250000 Bi\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Bi",
"Au"
],
"chemical_system": "Au-Bi-Na",
"density": 6.983407614173222,
"density_atomic": 0.03722292270803063,
"volume": 214.9213285251791,
"volume_molar": 16.178581158810395,
"formula_full": "Na4 Bi2 Au2",
"formula_reduced": "Na2BiAu",
"formula_anonymous": "ABC2",
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"spacegroup": 63
},
{
"id": "jvasp-56283",
"created_at": "2022-09-04T14:37:51.990970Z",
"updated_at": "2022-09-04T14:37:51.990993Z",
"structure_string": "Sr2 I1 N1\n1.0\n3.890286 0.006446 7.069992\n1.821702 3.437408 7.069992\n0.010691 0.006446 8.069634\nSr I N\n2 1 1\ndirect\n0.223644 0.223645 0.223644 Sr\n0.776355 0.776358 0.776354 Sr\n0.000000 0.000000 0.000000 I\n0.499999 0.500002 0.499999 N\n",
"nsites": 4,
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"elements": [
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"I",
"N"
],
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"density": 4.885237179083049,
"density_atomic": 0.03722217564286127,
"volume": 107.46282104461426,
"volume_molar": 16.178905869933935,
"formula_full": "Sr2 I1 N1",
"formula_reduced": "Sr2IN",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-99763",
"created_at": "2022-09-04T14:36:32.955863Z",
"updated_at": "2022-09-04T14:36:32.955887Z",
"structure_string": "Eu2 Hg1 Sb1\n1.0\n4.621708 0.000000 2.668345\n1.540569 4.357388 2.668345\n-0.000000 0.000000 5.336689\nEu Hg Sb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.749999 Eu\n0.500000 0.500000 0.499999 Hg\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
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"elements": [
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"Hg",
"Sb"
],
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"density": 9.676440321909535,
"density_atomic": 0.03721854236899064,
"volume": 107.47331156452486,
"volume_molar": 16.180485254622614,
"formula_full": "Eu2 Hg1 Sb1",
"formula_reduced": "Eu2HgSb",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-90551",
"created_at": "2022-09-04T14:35:59.912177Z",
"updated_at": "2022-09-04T14:35:59.912212Z",
"structure_string": "Na4 Bi2 Au2\n1.0\n0.000000 -0.000000 5.968638\n4.731400 3.805761 -0.000000\n-4.731400 3.805761 -0.000000\nNa Bi Au\n4 2 2\ndirect\n0.250000 0.136744 0.496177 Na\n0.750000 0.503823 0.863256 Na\n0.750000 0.863256 0.503823 Na\n0.250000 0.496177 0.136744 Na\n0.250000 0.685884 0.685884 Bi\n0.750000 0.314116 0.314116 Bi\n0.500000 0.000000 0.000000 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Bi",
"Au"
],
"chemical_system": "Au-Bi-Na",
"density": 6.982492798698882,
"density_atomic": 0.03721804656337822,
"volume": 214.94948657170613,
"volume_molar": 16.180700805306802,
"formula_full": "Na4 Bi2 Au2",
"formula_reduced": "Na2BiAu",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-56519",
"created_at": "2022-09-04T14:37:00.695793Z",
"updated_at": "2022-09-04T14:37:00.695817Z",
"structure_string": "Li8 Ca4\n1.0\n3.058545 -5.297557 -0.000000\n3.058545 5.297557 -0.000000\n-0.000000 -0.000000 9.949728\nLi Ca\n8 4\ndirect\n0.167232 0.832769 0.250000 Li\n0.167232 0.334463 0.250000 Li\n0.334463 0.167232 0.750000 Li\n0.832769 0.167232 0.750000 Li\n0.665539 0.832770 0.250000 Li\n0.000000 0.000000 0.000000 Li\n0.832770 0.665539 0.750000 Li\n0.000000 0.000000 0.500000 Li\n0.333334 0.666668 0.562115 Ca\n0.666668 0.333334 0.437886 Ca\n0.666668 0.333334 0.062114 Ca\n0.333334 0.666668 0.937886 Ca\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Li",
"Ca"
],
"chemical_system": "Ca-Li",
"density": 1.1116019829694657,
"density_atomic": 0.03721769984905833,
"volume": 322.4272335116814,
"volume_molar": 16.18085154220612,
"formula_full": "Li8 Ca4",
"formula_reduced": "Li2Ca",
"formula_anonymous": "AB2",
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"spacegroup": 194
},
{
"id": "jvasp-54964",
"created_at": "2022-09-04T14:38:18.314151Z",
"updated_at": "2022-09-04T14:38:18.314182Z",
"structure_string": "U2 Pb2\n1.0\n4.236270 -0.000000 -1.690962\n-0.674969 4.182154 -1.690962\n-0.024764 -0.029081 6.089886\nU Pb\n2 2\ndirect\n0.375000 0.625000 0.750001 U\n0.625000 0.375000 0.250000 U\n0.875001 0.125000 0.750001 Pb\n0.125000 0.874999 0.250000 Pb\n",
"nsites": 4,
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"elements": [
"U",
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],
"chemical_system": "Pb-U",
"density": 13.757830152408578,
"density_atomic": 0.03721752469245919,
"volume": 107.47625031630483,
"volume_molar": 16.180927694044556,
"formula_full": "U2 Pb2",
"formula_reduced": "UPb",
"formula_anonymous": "AB",
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"spacegroup": 141
},
{
"id": "jvasp-69255",
"created_at": "2022-09-04T14:36:02.286350Z",
"updated_at": "2022-09-04T14:36:02.286378Z",
"structure_string": "Ba1 Ga1 Cl2\n1.0\n5.034887 0.000000 0.000000\n0.000000 5.034887 0.000000\n0.000000 0.000000 4.239948\nBa Ga Cl\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Cl\n0.000000 0.500000 0.000000 Cl\n",
"nsites": 4,
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"elements": [
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"Ga",
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],
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"density": 4.294228643717075,
"density_atomic": 0.03721516982115864,
"volume": 107.48305111121122,
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"formula_full": "Ba1 Ga1 Cl2",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-110952",
"created_at": "2022-09-04T14:38:37.111898Z",
"updated_at": "2022-09-04T14:38:37.111917Z",
"structure_string": "Zn1 Hg1 Se2\n1.0\n4.059582 0.012701 6.175220\n1.857455 3.609740 6.175220\n0.020746 0.012701 7.390069\nZn Hg Se\n1 1 2\ndirect\n0.498937 0.498935 0.498935 Zn\n0.003196 0.003196 0.003196 Hg\n0.130996 0.130996 0.130996 Se\n0.616873 0.616872 0.616871 Se\n",
"nsites": 4,
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],
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"density": 6.549049067888447,
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"volume": 107.48645387703114,
"volume_molar": 16.182463876018232,
"formula_full": "Zn1 Hg1 Se2",
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"formula_anonymous": "ABC2",
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"spacegroup": 160
},
{
"id": "jvasp-63813",
"created_at": "2022-09-04T14:35:54.957072Z",
"updated_at": "2022-09-04T14:35:54.957097Z",
"structure_string": "Na4 Bi2 Au2\n1.0\n3.805431 -4.730424 0.000000\n3.805431 4.730424 0.000000\n0.000000 0.000000 5.971542\nNa Bi Au\n4 2 2\ndirect\n0.496487 0.136884 0.250000 Na\n0.503513 0.863115 0.750000 Na\n0.136884 0.496487 0.250000 Na\n0.863115 0.503513 0.750000 Na\n0.685972 0.685972 0.250000 Bi\n0.314027 0.314027 0.750000 Bi\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n",
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"volume": 214.99106348074076,
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"formula_full": "Na4 Bi2 Au2",
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"spacegroup": 63
}
]
}