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{
"id": "jvasp-116971",
"created_at": "2022-09-04T14:38:46.842813Z",
"updated_at": "2022-09-04T14:38:46.842837Z",
"structure_string": "Y16 Mg4 Rh4\n1.0\n8.380235 0.000000 4.838331\n2.793412 7.900961 4.838331\n-0.000000 -0.000000 9.676662\nY Mg Rh\n16 4 4\ndirect\n0.596937 0.596937 0.596937 Y\n0.185175 0.185175 0.814825 Y\n0.814824 0.814825 0.185175 Y\n0.185175 0.814825 0.185175 Y\n0.814824 0.185175 0.814825 Y\n0.185175 0.814825 0.814825 Y\n0.062120 0.062120 0.437880 Y\n0.437880 0.437880 0.062120 Y\n0.814824 0.185175 0.185175 Y\n0.437880 0.062120 0.437880 Y\n0.437880 0.062120 0.062120 Y\n0.062119 0.437880 0.437880 Y\n0.209189 0.596937 0.596937 Y\n0.596937 0.209189 0.596937 Y\n0.596937 0.596937 0.209189 Y\n0.062119 0.437880 0.062120 Y\n0.829738 0.829739 0.829739 Mg\n0.829738 0.829739 0.510782 Mg\n0.829738 0.510782 0.829739 Mg\n0.510782 0.829739 0.829739 Mg\n0.391636 0.825091 0.391637 Rh\n0.391636 0.391636 0.391637 Rh\n0.391636 0.391636 0.825091 Rh\n0.825091 0.391636 0.391637 Rh\n",
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{
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"created_at": "2022-09-04T14:36:02.403037Z",
"updated_at": "2022-09-04T14:36:02.403062Z",
"structure_string": "Zr1 Be1 Sb4\n1.0\n-0.000000 4.310487 4.310487\n4.310487 -0.000000 4.310487\n4.310487 4.310487 0.000000\nZr Be Sb\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Zr\n0.000000 0.000000 0.000000 Be\n0.125042 0.624986 0.624986 Sb\n0.624986 0.624986 0.624986 Sb\n0.624986 0.125042 0.624986 Sb\n0.624986 0.624986 0.125042 Sb\n",
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"elements": [
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"Be",
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],
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"density": 6.088109717441776,
"density_atomic": 0.03745779735377891,
"volume": 160.18026749762137,
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"formula_full": "Zr1 Be1 Sb4",
"formula_reduced": "ZrBeSb4",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-28903",
"created_at": "2022-09-04T14:37:13.452985Z",
"updated_at": "2022-09-04T14:37:13.453011Z",
"structure_string": "W4 Se4 S4\n1.0\n3.258127 -0.000001 0.000001\n-1.629064 2.821640 -0.000015\n0.000014 -0.000157 34.850787\nW Se S\n4 4 4\ndirect\n0.333329 0.666655 0.094988 W\n0.333313 0.666625 0.471534 W\n0.666688 0.333375 0.279925 W\n0.666672 0.333345 0.656470 W\n0.333344 0.666688 0.328949 Se\n0.666657 0.333312 0.422509 Se\n0.666642 0.333284 0.520550 Se\n0.333359 0.666715 0.230908 Se\n0.333345 0.666692 0.701003 S\n0.666656 0.333308 0.050455 S\n0.666674 0.333345 0.139567 S\n0.333328 0.666654 0.611891 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Se",
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],
"chemical_system": "S-Se-W",
"density": 6.112940791683739,
"density_atomic": 0.03745407890165373,
"volume": 320.3923404847144,
"volume_molar": 16.078731440206642,
"formula_full": "W4 Se4 S4",
"formula_reduced": "WSeS",
"formula_anonymous": "ABC",
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"spacegroup": 164
},
{
"id": "jvasp-8034",
"created_at": "2022-09-04T14:37:11.851149Z",
"updated_at": "2022-09-04T14:37:11.851177Z",
"structure_string": "Tl4 S4\n1.0\n6.282870 0.038470 -1.825795\n-3.532539 5.195874 -1.825795\n-0.020214 -0.038470 6.542750\nTl S\n4 4\ndirect\n0.250000 0.250000 0.000000 Tl\n0.749999 0.749999 0.000001 Tl\n0.750000 0.250000 0.500001 Tl\n0.250000 0.749999 0.500001 Tl\n0.675291 0.175291 0.850584 S\n0.175291 0.324709 0.500000 S\n0.824709 0.675291 0.500001 S\n0.324708 0.824708 0.149417 S\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "S-Tl",
"density": 7.352739932821743,
"density_atomic": 0.03745362928168859,
"volume": 213.59745780127295,
"volume_molar": 16.078924460717822,
"formula_full": "Tl4 S4",
"formula_reduced": "TlS",
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"spacegroup": 140
},
{
"id": "jvasp-32731",
"created_at": "2022-09-04T14:38:02.882480Z",
"updated_at": "2022-09-04T14:38:02.882512Z",
"structure_string": "Cr1 Br2\n1.0\n3.651849 -0.000000 0.000000\n-1.825924 3.566494 -0.265379\n0.000000 -0.042222 6.153173\nCr Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.648043 0.296084 0.244536 Br\n0.351958 0.703916 0.755463 Br\n",
"nsites": 3,
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"elements": [
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],
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"density": 4.390882588543748,
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"volume": 80.0998376576265,
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"formula_full": "Cr1 Br2",
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"spacegroup": 12
},
{
"id": "jvasp-107636",
"created_at": "2022-09-04T14:36:55.312514Z",
"updated_at": "2022-09-04T14:36:55.312531Z",
"structure_string": "Na2 Cu1 I2 Cl2\n1.0\n5.361889 0.000000 0.000000\n0.000000 5.361889 0.000000\n-0.000000 0.000000 6.501115\nNa Cu I Cl\n2 1 2 2\ndirect\n-0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Cu\n-0.000000 0.500000 -0.000000 I\n0.500000 0.000000 -0.000000 I\n0.000000 0.000000 0.500000 Cl\n0.500000 0.500000 0.500000 Cl\n",
"nsites": 7,
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"Cu",
"I",
"Cl"
],
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"density_atomic": 0.03745196020994885,
"volume": 186.90610480090436,
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"formula_full": "Na2 Cu1 I2 Cl2",
"formula_reduced": "Na2Cu(ICl)2",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 123
},
{
"id": "jvasp-91884",
"created_at": "2022-09-04T14:35:45.842021Z",
"updated_at": "2022-09-04T14:35:45.842041Z",
"structure_string": "K1 Mg7\n1.0\n6.822339 0.000000 -0.000000\n-3.411169 5.908317 0.000000\n0.000000 -0.000000 5.299386\nK Mg\n1 7\ndirect\n0.166667 0.333333 0.250000 K\n0.173384 0.836692 0.250000 Mg\n0.663308 0.326616 0.250000 Mg\n0.663308 0.836692 0.250000 Mg\n0.345137 0.154864 0.750001 Mg\n0.345137 0.690274 0.750001 Mg\n0.809726 0.154864 0.750001 Mg\n0.833333 0.666667 0.750001 Mg\n",
"nsites": 8,
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"elements": [
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"Mg"
],
"chemical_system": "K-Mg",
"density": 1.626511971029099,
"density_atomic": 0.03745133892452969,
"volume": 213.61052047087693,
"volume_molar": 16.07990777615603,
"formula_full": "K1 Mg7",
"formula_reduced": "KMg7",
"formula_anonymous": "AB7",
"energy_above_hull": 0.0,
"spacegroup": 187
},
{
"id": "jvasp-68399",
"created_at": "2022-09-04T14:35:49.081235Z",
"updated_at": "2022-09-04T14:35:49.081252Z",
"structure_string": "Mn1 Be1 Te2\n1.0\n-1.879240 1.879240 7.561134\n1.879240 -1.879240 7.561134\n1.879240 1.879240 -7.561134\nMn Be Te\n1 1 2\ndirect\n0.750000 0.250000 0.500000 Mn\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Te\n0.250000 0.750000 0.500000 Te\n",
"nsites": 4,
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"elements": [
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"Be",
"Te"
],
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"density": 4.961726634193169,
"density_atomic": 0.03744971951917585,
"volume": 106.8098787215704,
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"formula_full": "Mn1 Be1 Te2",
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"formula_anonymous": "ABC2",
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"spacegroup": 119
},
{
"id": "jvasp-18539",
"created_at": "2022-09-04T14:36:58.056898Z",
"updated_at": "2022-09-04T14:36:58.056923Z",
"structure_string": "Sb3 Au1\n1.0\n4.880925 0.000000 -1.725667\n-2.440462 4.227005 -1.725667\n0.000000 0.000000 5.177002\nSb Au\n3 1\ndirect\n0.499999 0.499999 -0.000001 Sb\n-0.000000 0.499999 0.499999 Sb\n0.500000 -0.000000 0.499999 Sb\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
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"elements": [
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"volume": 106.8103230667074,
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"formula_full": "Sb3 Au1",
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"formula_anonymous": "AB3",
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"spacegroup": 229
},
{
"id": "jvasp-8211",
"created_at": "2022-09-04T14:38:07.070193Z",
"updated_at": "2022-09-04T14:38:07.070218Z",
"structure_string": "Tl2 Ga2 Se4\n1.0\n5.677180 0.000030 3.198871\n2.838610 5.725601 1.599456\n0.027961 0.000024 6.587693\nTl Ga Se\n2 2 4\ndirect\n0.750000 -0.000002 0.000002 Tl\n0.250000 0.000002 -0.000002 Tl\n0.250000 0.500001 0.499999 Ga\n0.750000 0.499998 0.500001 Ga\n0.838195 0.499999 0.823609 Se\n0.661805 0.176391 0.500000 Se\n0.161805 0.500000 0.176391 Se\n0.338195 0.823608 0.500000 Se\n",
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"volume": 213.62204486992468,
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"formula_full": "Tl2 Ga2 Se4",
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"spacegroup": 140
},
{
"id": "jvasp-90035",
"created_at": "2022-09-04T14:36:19.355261Z",
"updated_at": "2022-09-04T14:36:19.355290Z",
"structure_string": "Sb1 Cl6 O2\n1.0\n6.567670 0.000000 -0.000000\n3.283835 -4.649442 3.935150\n3.283835 -4.649442 -3.935150\nSb Cl O\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Sb\n-0.000001 0.693544 0.306456 Cl\n-0.000001 0.306456 0.693544 Cl\n0.441336 0.815115 0.815115 Cl\n0.071568 0.184884 0.184884 Cl\n0.928431 0.815115 0.815115 Cl\n0.558663 0.184884 0.184884 Cl\n0.500000 0.577122 0.422878 O\n0.500000 0.422878 0.577122 O\n",
"nsites": 9,
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"formula_full": "Sb1 Cl6 O2",
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"formula_anonymous": "AB2C6",
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{
"id": "jvasp-13373",
"created_at": "2022-09-04T14:37:02.957561Z",
"updated_at": "2022-09-04T14:37:02.957590Z",
"structure_string": "Sr2 Pr4 Se8\n1.0\n7.860271 0.001473 -0.002553\n-2.618701 7.411227 0.002553\n-2.622870 -3.704876 6.417034\nSr Pr Se\n2 4 8\ndirect\n0.125000 0.749999 0.874999 Sr\n0.375000 0.249999 0.625000 Sr\n0.250000 0.627114 0.377113 Pr\n0.622886 0.372886 0.250000 Pr\n0.750000 0.872886 0.122886 Pr\n0.877113 0.127113 0.750000 Pr\n0.145183 0.152394 0.145578 Se\n0.506815 0.999605 0.354421 Se\n0.354817 0.500395 0.007210 Se\n0.507210 0.000394 0.854816 Se\n0.645578 0.652393 0.645183 Se\n0.992789 0.847606 0.493184 Se\n0.854422 0.499605 0.006816 Se\n0.993184 0.347606 0.492789 Se\n",
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]
}