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{
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{
"id": "jvasp-108609",
"created_at": "2022-09-04T14:38:27.100852Z",
"updated_at": "2022-09-04T14:38:27.100871Z",
"structure_string": "Zn1 Cr1 Cu3 Se4\n1.0\n5.690611 -0.000000 0.000000\n0.000000 5.690611 0.000000\n0.000000 -0.000000 5.690611\nZn Cr Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Cr\n-0.000000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.248047 0.248047 0.248047 Se\n0.751952 0.751952 0.248047 Se\n0.248047 0.751952 0.751952 Se\n0.751952 0.248047 0.751952 Se\n",
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{
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"created_at": "2022-09-04T14:38:54.403646Z",
"updated_at": "2022-09-04T14:38:54.403677Z",
"structure_string": "Li1 H1 Br1\n1.0\n4.676589 0.000000 0.000000\n-0.000000 4.676589 0.000000\n0.000000 0.000000 6.058843\nLi H Br\n1 1 1\ndirect\n0.000000 0.000000 -0.012301 Li\n0.000000 0.000000 0.687262 H\n0.000000 0.000000 0.371660 Br\n",
"nsites": 3,
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"volume": 132.50983297925237,
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{
"id": "jvasp-106956",
"created_at": "2022-09-04T14:36:52.356538Z",
"updated_at": "2022-09-04T14:36:52.356559Z",
"structure_string": "Li3 Pm1\n1.0\n4.441355 0.000000 2.564217\n1.480452 4.187350 2.564217\n0.000000 0.000000 5.128435\nLi Pm\n3 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.749999 0.750000 0.750001 Li\n0.499999 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pm\n",
"nsites": 4,
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"elements": [
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],
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"volume": 95.37611021815277,
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"formula_full": "Li3 Pm1",
"formula_reduced": "Li3Pm",
"formula_anonymous": "AB3",
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"spacegroup": 225
},
{
"id": "jvasp-41867",
"created_at": "2022-09-04T14:37:37.332182Z",
"updated_at": "2022-09-04T14:37:37.332208Z",
"structure_string": "Sc2 Ga1 Cu1\n1.0\n0.000000 3.298092 3.298092\n3.298092 0.000000 3.298092\n3.298092 3.298092 0.000000\nSc Ga Cu\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.749999 0.749999 0.749999 Ga\n0.250000 0.250000 0.250000 Cu\n",
"nsites": 4,
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"elements": [
"Sc",
"Ga",
"Cu"
],
"chemical_system": "Cu-Ga-Sc",
"density": 5.1652063972452495,
"density_atomic": 0.05574959251770269,
"volume": 71.74940334729519,
"volume_molar": 10.80212516008567,
"formula_full": "Sc2 Ga1 Cu1",
"formula_reduced": "Sc2GaCu",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-79891",
"created_at": "2022-09-04T14:37:15.539883Z",
"updated_at": "2022-09-04T14:37:15.539904Z",
"structure_string": "Ho1 Cd1 Pt2\n1.0\n0.000000 3.378790 3.378790\n3.378790 0.000000 3.378790\n3.378790 3.378790 0.000000\nHo Cd Pt\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Ho\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Pt\n0.500001 0.500001 0.500001 Pt\n",
"nsites": 4,
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"elements": [
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"Cd",
"Pt"
],
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"density": 14.367884732654224,
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"volume": 77.14603254440487,
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"formula_full": "Ho1 Cd1 Pt2",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-11204",
"created_at": "2022-09-04T14:37:17.730492Z",
"updated_at": "2022-09-04T14:37:17.730519Z",
"structure_string": "Zn2 Sn2 O6\n1.0\n4.712815 -0.014612 3.119079\n1.668479 4.407609 3.119079\n-0.021226 -0.014612 5.651445\nZn Sn O\n2 2 6\ndirect\n0.366160 0.366161 0.366160 Zn\n0.633840 0.633841 0.633840 Zn\n0.149110 0.149110 0.149110 Sn\n0.850890 0.850891 0.850890 Sn\n0.050040 0.758562 0.446235 O\n0.758563 0.446235 0.050040 O\n0.446234 0.050041 0.758562 O\n0.949960 0.241439 0.553765 O\n0.553766 0.949960 0.241438 O\n0.241437 0.553766 0.949960 O\n",
"nsites": 10,
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"elements": [
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"volume": 117.96251017190124,
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"formula_full": "Zn2 Sn2 O6",
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},
{
"id": "jvasp-106957",
"created_at": "2022-09-04T14:36:52.683777Z",
"updated_at": "2022-09-04T14:36:52.683794Z",
"structure_string": "Li6 Pm2\n1.0\n6.613853 -0.000000 0.000000\n-3.306926 5.727765 0.000000\n-0.000000 -0.000000 5.115459\nLi Pm\n6 2\ndirect\n0.850966 0.149034 0.750000 Li\n0.298066 0.149034 0.750000 Li\n0.850966 0.701935 0.750000 Li\n0.149033 0.850967 0.250000 Li\n0.701934 0.850967 0.250000 Li\n0.149033 0.298066 0.250000 Li\n0.666666 0.333334 0.250000 Pm\n0.333333 0.666667 0.750000 Pm\n",
"nsites": 8,
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"elements": [
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],
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"volume": 193.7868652629471,
"volume_molar": 14.58764725065777,
"formula_full": "Li6 Pm2",
"formula_reduced": "Li3Pm",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-110309",
"created_at": "2022-09-04T14:38:37.862153Z",
"updated_at": "2022-09-04T14:38:37.862187Z",
"structure_string": "Na2 Ni2 O4\n1.0\n2.965863 0.041499 -0.028855\n-1.522287 2.551396 0.058113\n0.100668 -0.170074 10.428262\nNa Ni O\n2 2 4\ndirect\n0.666948 0.333633 0.249999 Na\n0.333057 0.666377 0.750001 Na\n-0.000002 -0.000001 0.499995 Ni\n0.000001 -0.000000 0.000003 Ni\n0.334198 0.667481 0.404032 O\n0.665805 0.332526 0.595969 O\n0.665814 0.332688 0.904033 O\n0.334181 0.667309 0.095967 O\n",
"nsites": 8,
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"Ni",
"O"
],
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"density": 4.743055420196301,
"density_atomic": 0.10050264809337389,
"volume": 79.59989265723077,
"volume_molar": 5.992021975784176,
"formula_full": "Na2 Ni2 O4",
"formula_reduced": "NaNiO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.9607546,
"spacegroup": 194
},
{
"id": "jvasp-71083",
"created_at": "2022-09-04T14:36:18.611001Z",
"updated_at": "2022-09-04T14:36:18.611022Z",
"structure_string": "Be1 Cr1 Hg2\n1.0\n3.019512 0.000000 -0.000000\n-0.000000 3.019512 -0.000000\n0.000000 0.000000 7.491906\nBe Cr Hg\n1 1 2\ndirect\n0.000000 0.000000 0.531475 Be\n0.500000 0.500000 0.699803 Cr\n0.000000 0.000000 0.963864 Hg\n0.500000 0.500000 0.304859 Hg\n",
"nsites": 4,
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"elements": [
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"Cr",
"Hg"
],
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"density": 11.235753131446625,
"density_atomic": 0.05855906742833895,
"volume": 68.30709872377935,
"volume_molar": 10.28387408554539,
"formula_full": "Be1 Cr1 Hg2",
"formula_reduced": "BeCrHg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.960763175,
"spacegroup": 99
},
{
"id": "jvasp-118235",
"created_at": "2022-09-04T14:38:49.373452Z",
"updated_at": "2022-09-04T14:38:49.373473Z",
"structure_string": "I1 O1 F1\n1.0\n6.350127 -0.000000 0.000000\n-0.000000 6.350127 0.000000\n0.000000 0.000000 4.762595\nI O F\n1 1 1\ndirect\n0.018099 0.359502 0.000000 I\n-0.083253 -0.068375 0.000000 O\n0.276323 -0.057530 0.000000 F\n",
"nsites": 3,
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"elements": [
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"F"
],
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"volume": 192.04741855379137,
"volume_molar": 38.55121957085225,
"formula_full": "I1 O1 F1",
"formula_reduced": "IOF",
"formula_anonymous": "ABC",
"energy_above_hull": 0.9607933525000002,
"spacegroup": 6
},
{
"id": "jvasp-40153",
"created_at": "2022-09-04T14:37:45.450503Z",
"updated_at": "2022-09-04T14:37:45.450533Z",
"structure_string": "Ca2 Sn1 S4\n1.0\n0.000000 3.938700 -0.000000\n5.756098 -1.969350 -3.305309\n-0.117213 0.000000 -7.261462\nCa Sn S\n2 1 4\ndirect\n0.298363 0.596727 0.683179 Ca\n0.701637 0.403274 0.316820 Ca\n0.000000 0.000000 0.000000 Sn\n0.358745 0.717489 0.009417 S\n0.641256 0.282512 0.990583 S\n0.103819 0.207639 0.608876 S\n0.896181 0.792362 0.391123 S\n",
"nsites": 7,
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"elements": [
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],
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"density": 3.2692794935322422,
"density_atomic": 0.0421294636025431,
"volume": 166.1545009459236,
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"formula_full": "Ca2 Sn1 S4",
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"formula_anonymous": "AB2C4",
"energy_above_hull": 0.9608360771428572,
"spacegroup": 12
},
{
"id": "jvasp-31680",
"created_at": "2022-09-04T14:37:17.284879Z",
"updated_at": "2022-09-04T14:37:17.284903Z",
"structure_string": "Tb12 Si4 Br12\n1.0\n9.433429 -0.000000 -3.335220\n-4.716714 8.169589 -3.335220\n-0.000000 -0.000000 10.005662\nTb Si Br\n12 4 12\ndirect\n0.478402 0.489201 0.239201 Tb\n0.239201 0.478401 0.489201 Tb\n0.489201 0.239201 0.478401 Tb\n0.239201 0.260799 0.750000 Tb\n0.750000 0.239201 0.260799 Tb\n0.750000 0.010799 0.489201 Tb\n0.260799 0.010799 0.021599 Tb\n0.260799 0.750000 0.239201 Tb\n0.010799 0.489201 0.750000 Tb\n0.010799 0.021599 0.260799 Tb\n0.021599 0.260799 0.010799 Tb\n0.489202 0.750000 0.010799 Tb\n0.500000 0.000000 0.250000 Si\n0.250000 0.250000 0.250000 Si\n0.250000 0.500000 0.000000 Si\n0.000000 0.250000 0.500000 Si\n0.507237 0.757236 0.514471 Br\n0.742764 0.250000 0.757236 Br\n0.757237 0.742764 0.250000 Br\n0.514472 0.507236 0.757236 Br\n0.985529 0.742764 0.992764 Br\n0.742764 0.992764 0.985529 Br\n0.757237 0.514471 0.507236 Br\n0.507236 0.250000 0.992764 Br\n0.992764 0.507236 0.250000 Br\n0.250000 0.757236 0.742764 Br\n0.250001 0.992764 0.507236 Br\n0.992764 0.985529 0.742764 Br\n",
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"formula_full": "Tb12 Si4 Br12",
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"spacegroup": 214
}
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}