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{
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{
"id": "jvasp-110891",
"created_at": "2022-09-04T14:38:37.180745Z",
"updated_at": "2022-09-04T14:38:37.180777Z",
"structure_string": "Yb3 Cd1\n1.0\n4.785988 -0.000000 2.763192\n1.595329 4.512273 2.763192\n-0.000000 -0.000000 5.526383\nYb Cd\n3 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750001 0.749999 0.749999 Yb\n0.500000 0.500000 0.499999 Yb\n0.000000 0.000000 0.000000 Cd\n",
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{
"id": "jvasp-110841",
"created_at": "2022-09-04T14:38:37.181570Z",
"updated_at": "2022-09-04T14:38:37.181588Z",
"structure_string": "Nd2 Hg6\n1.0\n6.779482 0.000000 0.000000\n-3.389742 5.871204 0.000000\n0.000000 -0.000000 5.077426\nNd Hg\n2 6\ndirect\n0.333333 0.666666 0.750001 Nd\n0.666666 0.333333 0.250000 Nd\n0.835755 0.164245 0.750001 Hg\n0.328489 0.164245 0.750001 Hg\n0.835755 0.671511 0.750001 Hg\n0.164245 0.835754 0.250000 Hg\n0.671511 0.835754 0.250000 Hg\n0.164245 0.328489 0.250000 Hg\n",
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"formula_full": "Nd2 Hg6",
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"spacegroup": 194
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{
"id": "jvasp-111104",
"created_at": "2022-09-04T14:38:37.183028Z",
"updated_at": "2022-09-04T14:38:37.183053Z",
"structure_string": "Ba2 Cd2 Sn2\n1.0\n5.085322 -0.006417 4.222804\n2.371141 4.498692 4.222804\n-0.011677 -0.007035 8.462472\nBa Cd Sn\n2 2 2\ndirect\n0.545569 0.545568 0.705000 Ba\n0.454430 0.454430 0.295000 Ba\n0.158370 0.158369 0.276883 Cd\n0.841630 0.841628 0.723117 Cd\n0.838171 0.838170 0.103312 Sn\n0.161829 0.161828 0.896688 Sn\n",
"nsites": 6,
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"elements": [
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"Cd",
"Sn"
],
"chemical_system": "Ba-Cd-Sn",
"density": 6.306470260095228,
"density_atomic": 0.03092304880322744,
"volume": 194.0300271871569,
"volume_molar": 19.47460225646143,
"formula_full": "Ba2 Cd2 Sn2",
"formula_reduced": "BaCdSn",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 12
},
{
"id": "jvasp-110802",
"created_at": "2022-09-04T14:38:37.184544Z",
"updated_at": "2022-09-04T14:38:37.184569Z",
"structure_string": "Hg6 Pd2\n1.0\n5.980484 -0.000000 0.000000\n-2.990242 5.179251 0.000000\n0.000000 0.000000 5.371174\nHg Pd\n6 2\ndirect\n0.830946 0.169054 0.749999 Hg\n0.338107 0.169054 0.749999 Hg\n0.830946 0.661893 0.749999 Hg\n0.169054 0.830946 0.250000 Hg\n0.661893 0.830946 0.250000 Hg\n0.169054 0.338107 0.250000 Hg\n0.666666 0.333333 0.250000 Pd\n0.333333 0.666667 0.749999 Pd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Hg",
"Pd"
],
"chemical_system": "Hg-Pd",
"density": 14.136971097659732,
"density_atomic": 0.048085869554542936,
"volume": 166.36904092845288,
"volume_molar": 12.523722282216804,
"formula_full": "Hg6 Pd2",
"formula_reduced": "Hg3Pd",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-120021",
"created_at": "2022-09-04T14:38:37.186397Z",
"updated_at": "2022-09-04T14:38:37.186421Z",
"structure_string": "H1 Br1 N1\n1.0\n3.764471 0.000000 0.000000\n-1.882235 3.260127 -0.000000\n0.000000 0.000000 3.517991\nH Br N\n1 1 1\ndirect\n0.333332 0.666666 0.000000 H\n0.000000 0.000000 0.000000 Br\n0.666666 0.333333 0.000000 N\n",
"nsites": 3,
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"elements": [
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"Br",
"N"
],
"chemical_system": "Br-H-N",
"density": 3.6506265329628773,
"density_atomic": 0.06948451911434034,
"volume": 43.17508472733827,
"volume_molar": 8.666881251765243,
"formula_full": "H1 Br1 N1",
"formula_reduced": "HBrN",
"formula_anonymous": "ABC",
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"spacegroup": 187
},
{
"id": "jvasp-111051",
"created_at": "2022-09-04T14:38:37.186568Z",
"updated_at": "2022-09-04T14:38:37.186594Z",
"structure_string": "Hf1 Nb1\n1.0\n2.968057 -0.017158 0.000000\n-0.994380 2.796581 0.000000\n-0.000000 -0.000000 4.794680\nHf Nb\n1 1\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.499999 0.500000 Nb\n",
"nsites": 2,
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"elements": [
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],
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"density": 11.34716828691437,
"density_atomic": 0.05035752110976664,
"volume": 39.71601373388707,
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"formula_full": "Hf1 Nb1",
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"formula_anonymous": "AB",
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"spacegroup": 65
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{
"id": "jvasp-110899",
"created_at": "2022-09-04T14:38:37.186694Z",
"updated_at": "2022-09-04T14:38:37.186716Z",
"structure_string": "Tm2 Si2 Os4 C2\n1.0\n5.923051 -0.012453 0.000000\n-4.682828 3.626818 0.000000\n-0.000000 0.000000 7.096937\nTm Si Os C\n2 2 4 2\ndirect\n0.546700 0.453301 0.250000 Tm\n0.453300 0.546701 0.750000 Tm\n0.268511 0.731490 0.250000 Si\n0.731490 0.268511 0.750000 Si\n0.835807 0.164194 0.056288 Os\n0.164193 0.835807 0.943712 Os\n0.164193 0.835807 0.556288 Os\n0.835807 0.164194 0.443712 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"Si",
"Os",
"C"
],
"chemical_system": "C-Os-Si-Tm",
"density": 12.876392475197335,
"density_atomic": 0.06577159414131989,
"volume": 152.04132012542584,
"volume_molar": 9.156142311315353,
"formula_full": "Tm2 Si2 Os4 C2",
"formula_reduced": "TmSiOs2C",
"formula_anonymous": "ABCD2",
"energy_above_hull": 4.680740570000001,
"spacegroup": 63
},
{
"id": "jvasp-111045",
"created_at": "2022-09-04T14:38:37.188628Z",
"updated_at": "2022-09-04T14:38:37.188655Z",
"structure_string": "Hg1 Pb2\n1.0\n3.559696 0.081742 0.176080\n1.722057 3.116511 0.176080\n-0.440994 -0.267035 8.122066\nHg Pb\n1 2\ndirect\n0.000000 0.000000 0.000000 Hg\n0.667474 0.667472 0.674084 Pb\n0.332529 0.332528 0.325916 Pb\n",
"nsites": 3,
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"elements": [
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"Pb"
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"density": 11.437879063730833,
"density_atomic": 0.033600798911257605,
"volume": 89.28359137897999,
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"formula_full": "Hg1 Pb2",
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"formula_anonymous": "AB2",
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"spacegroup": 164
},
{
"id": "jvasp-30485",
"created_at": "2022-09-04T14:38:37.189087Z",
"updated_at": "2022-09-04T14:38:37.189116Z",
"structure_string": "Mg4 As2\n1.0\n4.212965 0.000000 0.000000\n2.106482 8.549328 0.000000\n0.000000 0.000000 4.580782\nMg As\n4 2\ndirect\n0.990714 0.018577 0.000000 Mg\n0.792169 0.415660 0.000000 Mg\n0.318943 0.362118 0.500001 Mg\n0.120399 0.759201 0.500001 Mg\n0.393126 0.213749 0.000000 As\n0.717985 0.564029 0.500001 As\n",
"nsites": 6,
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"elements": [
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"density": 2.4865529110904125,
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"volume": 164.9906960311981,
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"formula_full": "Mg4 As2",
"formula_reduced": "Mg2As",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0410266166666667,
"spacegroup": 63
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{
"id": "jvasp-110739",
"created_at": "2022-09-04T14:38:37.190000Z",
"updated_at": "2022-09-04T14:38:37.190011Z",
"structure_string": "As1 N1 O2 F6\n1.0\n5.167626 0.220859 0.240979\n0.033333 5.172236 0.240979\n-0.116202 -0.120495 4.677441\nAs N O F\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 As\n0.500000 0.500001 0.500000 N\n0.587572 0.587573 0.694221 O\n0.412429 0.412429 0.305780 O\n0.197455 0.197456 0.783316 F\n0.730958 0.082984 0.781707 F\n0.082983 0.730958 0.781707 F\n0.917017 0.269043 0.218294 F\n0.269043 0.917018 0.218294 F\n0.802545 0.802546 0.216684 F\n",
"nsites": 10,
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"elements": [
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"O",
"F"
],
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"density_atomic": 0.07982579531025513,
"volume": 125.27278884141992,
"volume_molar": 7.544103678007882,
"formula_full": "As1 N1 O2 F6",
"formula_reduced": "AsN(OF3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.2150613695,
"spacegroup": 12
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{
"id": "jvasp-111619",
"created_at": "2022-09-04T14:38:37.204162Z",
"updated_at": "2022-09-04T14:38:37.204175Z",
"structure_string": "Sb1 Mo6 S8\n1.0\n6.535687 0.009603 -0.022999\n-0.023114 6.535653 -0.022999\n0.009555 0.009603 6.535720\nSb Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sb\n0.775128 0.583352 0.440321 Mo\n0.440322 0.775127 0.583352 Mo\n0.583353 0.440321 0.775128 Mo\n0.224872 0.416647 0.559678 Mo\n0.559679 0.224872 0.416647 Mo\n0.416648 0.559678 0.224872 Mo\n0.762344 0.762343 0.762344 S\n0.237656 0.237656 0.237656 S\n0.256135 0.627210 0.872772 S\n0.872773 0.256135 0.627211 S\n0.627212 0.872772 0.256135 S\n0.743865 0.372788 0.127227 S\n0.127228 0.743864 0.372789 S\n0.372788 0.127227 0.743864 S\n",
"nsites": 15,
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"density": 5.673886465378829,
"density_atomic": 0.05372925868402734,
"volume": 279.1774978361875,
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"formula_full": "Sb1 Mo6 S8",
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"formula_anonymous": "AB6C8",
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{
"id": "jvasp-110665",
"created_at": "2022-09-04T14:38:37.204880Z",
"updated_at": "2022-09-04T14:38:37.204903Z",
"structure_string": "K3 In1 F6\n1.0\n5.567154 -0.000000 3.214198\n1.855718 5.248763 3.214198\n-0.000000 -0.000000 6.428395\nK In F\n3 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 K\n0.000000 0.000000 0.000000 In\n0.770491 0.229508 0.229509 F\n0.229508 0.229508 0.770493 F\n0.229509 0.770491 0.770493 F\n0.229509 0.770491 0.229509 F\n0.770491 0.229508 0.770493 F\n0.770492 0.770491 0.229509 F\n",
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"volume": 187.84202133467943,
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"formula_anonymous": "AB3C6",
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