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{
"id": "jvasp-35056",
"created_at": "2022-09-04T14:37:32.943558Z",
"updated_at": "2022-09-04T14:37:32.943582Z",
"structure_string": "Ca2 Sn2 Hg2\n1.0\n2.455719 -4.253430 -0.000000\n2.455719 4.253430 -0.000000\n0.000000 -0.000000 7.728049\nCa Sn Hg\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.250000 Sn\n0.666667 0.333333 0.750000 Sn\n0.333333 0.666667 0.750000 Hg\n0.666667 0.333333 0.250000 Hg\n",
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{
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"structure_string": "Mg2 Pb1\n1.0\n4.201383 0.000000 2.425669\n1.400461 3.961102 2.425669\n-0.000000 0.000000 4.851339\nMg Pb\n2 1\ndirect\n0.749999 0.750000 0.750001 Mg\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Pb\n",
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{
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"structure_string": "Hg2 Sb1 As1\n1.0\n4.105860 0.000000 -0.000000\n0.000000 4.105860 0.000000\n-0.000000 0.000000 6.386372\nHg Sb As\n2 1 1\ndirect\n0.000000 0.500000 0.000000 Hg\n0.500000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 As\n",
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{
"id": "jvasp-22518",
"created_at": "2022-09-04T14:35:41.275109Z",
"updated_at": "2022-09-04T14:35:41.275121Z",
"structure_string": "Rb2 P2 S6\n1.0\n6.083193 -0.000000 3.367864\n2.752673 6.210103 2.205799\n0.019950 0.053498 7.141770\nRb P S\n2 2 6\ndirect\n0.500000 0.736627 0.263373 Rb\n0.500000 0.263373 0.736627 Rb\n0.160932 0.339068 0.339068 P\n0.839067 0.660932 0.660932 P\n-0.000000 0.311125 0.688875 S\n0.024945 0.229622 0.229622 S\n0.484188 0.770378 0.770378 S\n-0.000000 0.688875 0.311125 S\n0.515812 0.229622 0.229622 S\n0.975055 0.770378 0.770378 S\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.6236797986513207,
"density_atomic": 0.03715299220767807,
"volume": 269.1573250440214,
"volume_molar": 16.209032980001698,
"formula_full": "Rb2 P2 S6",
"formula_reduced": "RbPS3",
"formula_anonymous": "ABC3",
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},
{
"id": "jvasp-11363",
"created_at": "2022-09-04T14:37:04.651720Z",
"updated_at": "2022-09-04T14:37:04.651751Z",
"structure_string": "Rb2 Pt4 Se6\n1.0\n6.553829 -0.058135 4.470555\n2.331494 6.125372 4.470555\n-0.085137 -0.058135 7.932924\nRb Pt Se\n2 4 6\ndirect\n0.800052 0.800054 0.800053 Rb\n0.199947 0.199947 0.199947 Rb\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.000001 Pt\n-0.000001 0.500000 0.500000 Pt\n0.500000 0.000001 0.500000 Pt\n0.765666 0.765667 0.278876 Se\n0.765666 0.278876 0.765667 Se\n0.278874 0.765667 0.765667 Se\n0.234333 0.721125 0.234334 Se\n0.234333 0.234334 0.721125 Se\n0.721125 0.234334 0.234334 Se\n",
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"elements": [
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"density": 7.326285760470998,
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{
"id": "jvasp-41232",
"created_at": "2022-09-04T14:37:40.850761Z",
"updated_at": "2022-09-04T14:37:40.850788Z",
"structure_string": "Ca2 Ag1 Pb1\n1.0\n0.000000 3.775838 3.775838\n3.775838 -0.000000 3.775838\n3.775838 3.775838 -0.000000\nCa Ag Pb\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Pb\n",
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{
"id": "jvasp-108863",
"created_at": "2022-09-04T14:38:19.893281Z",
"updated_at": "2022-09-04T14:38:19.893304Z",
"structure_string": "Rb2 Na1 Mo1 Cl6\n1.0\n6.276400 -0.000000 3.623681\n2.092133 5.917446 3.623681\n-0.000000 -0.000000 7.247362\nRb Na Mo Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mo\n0.761192 0.238808 0.238807 Cl\n0.238807 0.238808 0.761192 Cl\n0.238807 0.761193 0.761192 Cl\n0.238807 0.761193 0.238807 Cl\n0.761192 0.238808 0.761192 Cl\n0.761192 0.761193 0.238807 Cl\n",
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"Cl"
],
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"density": 3.100504308988658,
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"volume": 269.1688950385997,
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"formula_full": "Rb2 Na1 Mo1 Cl6",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-101232",
"created_at": "2022-09-04T14:36:40.996260Z",
"updated_at": "2022-09-04T14:36:40.996281Z",
"structure_string": "Ba1 Ga2 Si1 Se6\n1.0\n6.295310 0.016008 -1.476750\n-1.207717 6.380232 -1.076440\n-0.063072 0.047662 6.703247\nBa Ga Si Se\n1 2 1 6\ndirect\n0.994087 0.979870 0.964795 Ba\n0.529897 0.376300 0.798071 Ga\n0.794504 0.516848 0.388631 Ga\n0.375865 0.808146 0.529281 Si\n0.696980 0.864996 0.438729 Se\n0.432683 0.725784 0.857537 Se\n0.883104 0.432290 0.734533 Se\n0.121886 0.580135 0.258881 Se\n0.235210 0.113075 0.546445 Se\n0.568095 0.234964 0.115409 Se\n",
"nsites": 10,
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{
"id": "jvasp-25692",
"created_at": "2022-09-04T14:37:48.866477Z",
"updated_at": "2022-09-04T14:37:48.866501Z",
"structure_string": "Rb2 P2 S6\n1.0\n6.082974 -0.000000 3.367742\n2.751963 6.210722 2.206822\n0.019489 0.054677 7.142343\nRb P S\n2 2 6\ndirect\n0.499999 0.736637 0.263362 Rb\n0.500000 0.263363 0.736637 Rb\n0.160888 0.339112 0.339112 P\n0.839111 0.660888 0.660888 P\n-0.000000 0.311112 0.688888 S\n0.024896 0.229680 0.229680 S\n0.484255 0.770320 0.770320 S\n-0.000000 0.688888 0.311112 S\n0.515744 0.229680 0.229680 S\n0.975103 0.770320 0.770320 S\n",
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},
{
"id": "jvasp-37254",
"created_at": "2022-09-04T14:37:59.895084Z",
"updated_at": "2022-09-04T14:37:59.895105Z",
"structure_string": "Sm1 Lu1 Tl2\n1.0\n0.000000 3.776053 3.776053\n3.776053 0.000000 3.776053\n3.776053 3.776053 0.000000\nSm Lu Tl\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Sm\n0.249999 0.249999 0.249999 Lu\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 4,
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{
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"structure_string": "In2 Cu1 Ag1 Se4\n1.0\n5.494175 0.046331 -4.878344\n-1.079501 5.387280 -4.878344\n-0.037643 -0.046331 7.347298\nIn Cu Ag Se\n2 1 1 4\ndirect\n0.750000 0.250000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Cu\n0.250000 0.750000 0.500001 Ag\n0.116267 0.116795 0.469469 Se\n0.647326 0.646798 0.530532 Se\n0.353202 0.883733 0.000529 Se\n0.883205 0.352674 0.999472 Se\n",
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{
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"structure_string": "Mg1 Sc1 Tl1\n1.0\n4.201887 0.000000 2.425961\n1.400629 3.961577 2.425961\n-0.000000 -0.000000 4.851921\nMg Sc Tl\n1 1 1\ndirect\n0.500000 0.500000 0.499999 Mg\n0.250000 0.250000 0.250000 Sc\n0.000000 0.000000 0.000000 Tl\n",
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