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{
"id": "jvasp-34712",
"created_at": "2022-09-04T14:38:13.689948Z",
"updated_at": "2022-09-04T14:38:13.689969Z",
"structure_string": "Ce3 P3 O12\n1.0\n3.582319 -6.204757 0.000000\n3.582319 6.204757 0.000000\n-0.000000 -0.000000 6.465439\nCe P O\n3 3 12\ndirect\n-0.000000 0.500000 0.833333 Ce\n0.500000 -0.000000 0.500000 Ce\n0.500000 0.500000 0.166667 Ce\n0.500000 0.500000 0.666667 P\n-0.000000 0.500000 0.333333 P\n0.500000 -0.000000 0.000000 P\n0.446147 0.137311 0.146752 O\n0.137311 0.691165 0.480086 O\n0.691165 0.553853 0.813419 O\n0.446147 0.308836 0.519914 O\n0.308836 0.862689 0.853248 O\n0.137311 0.446147 0.186581 O\n0.553853 0.862689 0.146752 O\n0.862689 0.553853 0.186581 O\n0.691165 0.137311 0.853248 O\n0.308836 0.446147 0.813419 O\n0.862689 0.308836 0.480086 O\n0.553853 0.691165 0.519914 O\n",
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"elements": [
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"volume": 287.4200419406619,
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"formula_full": "Ce3 P3 O12",
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{
"id": "jvasp-9295",
"created_at": "2022-09-04T14:38:13.688951Z",
"updated_at": "2022-09-04T14:38:13.688971Z",
"structure_string": "Ba1 Ca1 Cu4 O8\n1.0\n2.689507 -4.658362 -0.000000\n2.689507 4.658362 -0.000000\n0.000000 0.000000 7.707025\nBa Ca Cu O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.333334 0.666668 0.757751 Cu\n0.666668 0.333334 0.757751 Cu\n0.333334 0.666668 0.242249 Cu\n0.666668 0.333334 0.242249 Cu\n0.327295 0.327295 0.701874 O\n0.672706 0.000001 0.701874 O\n0.000001 0.672706 0.701874 O\n0.672707 0.672707 0.298127 O\n0.000000 0.327294 0.298127 O\n0.327294 0.000000 0.298127 O\n0.333334 0.666668 0.000000 O\n0.666668 0.333334 0.000000 O\n",
"nsites": 14,
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"Cu",
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"chemical_system": "Ba-Ca-Cu-O",
"density": 4.811626014334236,
"density_atomic": 0.0724945500854688,
"volume": 193.11796519178944,
"volume_molar": 8.307025497640975,
"formula_full": "Ba1 Ca1 Cu4 O8",
"formula_reduced": "BaCa(CuO2)4",
"formula_anonymous": "ABC4D8",
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"spacegroup": 162
},
{
"id": "jvasp-9462",
"created_at": "2022-09-04T14:38:13.687783Z",
"updated_at": "2022-09-04T14:38:13.687793Z",
"structure_string": "Mg2 Sb3 O8\n1.0\n5.499932 0.246839 -1.259609\n-0.922680 5.483821 -2.954136\n0.155705 -0.359146 5.995704\nMg Sb O\n2 3 8\ndirect\n0.585452 0.705998 0.411996 Mg\n0.414545 0.294002 0.588002 Mg\n0.500000 0.999999 -0.000001 Sb\n0.999999 0.741527 -0.000001 Sb\n0.999999 0.258473 -0.000000 Sb\n0.141184 0.401650 0.803300 O\n0.858815 0.598348 0.196697 O\n0.098670 0.893903 0.787804 O\n0.901329 0.106096 0.212192 O\n0.344897 0.372806 0.266810 O\n0.344897 0.894004 0.266810 O\n0.655103 0.105994 0.733188 O\n0.655103 0.627193 0.733187 O\n",
"nsites": 13,
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"elements": [
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"O"
],
"chemical_system": "Mg-O-Sb",
"density": 5.086347699036673,
"density_atomic": 0.0734840374880734,
"volume": 176.90916890773624,
"volume_molar": 8.195168591515408,
"formula_full": "Mg2 Sb3 O8",
"formula_reduced": "Mg2Sb3O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 1.9854788000000003,
"spacegroup": 12
},
{
"id": "jvasp-34704",
"created_at": "2022-09-04T14:38:13.686517Z",
"updated_at": "2022-09-04T14:38:13.686533Z",
"structure_string": "Cu3 Te1 S3 Cl1\n1.0\n5.455532 -0.033757 0.507699\n0.459522 5.436250 0.507699\n-0.036960 -0.033757 5.478981\nCu Te S Cl\n3 1 3 1\ndirect\n0.770174 0.770174 0.195733 Cu\n0.770174 0.195731 0.770175 Cu\n0.195732 0.770174 0.770175 Cu\n0.254971 0.254971 0.254971 Te\n0.470552 0.971687 0.971688 S\n0.971687 0.470551 0.971688 S\n0.971687 0.971687 0.470553 S\n0.567689 0.567689 0.567690 Cl\n",
"nsites": 8,
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"elements": [
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"Te",
"S",
"Cl"
],
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"density": 4.589713096487862,
"density_atomic": 0.04915004836712789,
"volume": 162.7668795001734,
"volume_molar": 12.252563242700033,
"formula_full": "Cu3 Te1 S3 Cl1",
"formula_reduced": "Cu3TeS3Cl",
"formula_anonymous": "ABC3D3",
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"spacegroup": 160
},
{
"id": "jvasp-44631",
"created_at": "2022-09-04T14:38:13.682203Z",
"updated_at": "2022-09-04T14:38:13.682232Z",
"structure_string": "Mn8 O16\n1.0\n5.685122 0.002677 -0.002737\n-2.840277 -4.924855 0.000349\n-0.004384 0.001455 -8.704160\nMn O\n8 16\ndirect\n0.830186 0.165495 0.788923 Mn\n0.664229 0.331408 0.514118 Mn\n0.332361 0.165496 0.788928 Mn\n0.830183 0.663323 0.788918 Mn\n0.164951 0.332860 0.288925 Mn\n0.330897 0.664760 0.014113 Mn\n0.662773 0.830687 0.288921 Mn\n0.164947 0.830683 0.288921 Mn\n0.665038 0.831834 0.901297 O\n0.330891 0.664744 0.400207 O\n0.036584 0.517589 0.159332 O\n0.478043 0.517597 0.159330 O\n0.831285 0.665536 0.401291 O\n0.163844 0.330641 0.901297 O\n0.517090 0.478583 0.659325 O\n0.997584 0.998115 0.680663 O\n0.330086 0.164335 0.401303 O\n0.997559 0.998082 0.180663 O\n0.478051 0.959066 0.159333 O\n0.664250 0.331440 0.900208 O\n0.517082 0.037117 0.659340 O\n0.831296 0.164331 0.401308 O\n0.958547 0.478592 0.659325 O\n0.163830 0.831839 0.901308 O\n",
"nsites": 24,
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"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 4.74024394694363,
"density_atomic": 0.09850742672487439,
"volume": 243.6364525796682,
"volume_molar": 6.113387548757613,
"formula_full": "Mn8 O16",
"formula_reduced": "MnO2",
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"spacegroup": 186
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{
"id": "jvasp-20468",
"created_at": "2022-09-04T14:38:13.681008Z",
"updated_at": "2022-09-04T14:38:13.681038Z",
"structure_string": "Sr1 Au5\n1.0\n2.843645 -4.925338 0.000000\n2.843645 4.925338 0.000000\n0.000000 -0.000000 4.653140\nSr Au\n1 5\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666668 0.333334 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.500001 0.500001 0.500000 Au\n0.000000 0.500000 0.500000 Au\n0.333334 0.666668 0.000000 Au\n",
"nsites": 6,
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"elements": [
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"density": 13.662801873273148,
"density_atomic": 0.04603241054497454,
"volume": 130.3429459584326,
"volume_molar": 13.082392793912572,
"formula_full": "Sr1 Au5",
"formula_reduced": "SrAu5",
"formula_anonymous": "AB5",
"energy_above_hull": 0.3065921183333333,
"spacegroup": 191
},
{
"id": "jvasp-59208",
"created_at": "2022-09-04T14:38:13.677492Z",
"updated_at": "2022-09-04T14:38:13.677509Z",
"structure_string": "Na10 Mn2 O8\n1.0\n5.801864 0.000000 0.000000\n0.000000 6.013434 0.000000\n0.000000 0.000000 7.766035\nNa Mn O\n10 2 8\ndirect\n0.746592 0.605647 0.697589 Na\n0.740943 0.320762 0.000000 Na\n0.936115 0.071508 0.321533 Na\n0.936115 0.071508 0.678467 Na\n0.436115 0.928491 0.821534 Na\n0.246592 0.394353 0.802412 Na\n0.246592 0.394353 0.197589 Na\n0.436115 0.928491 0.178467 Na\n0.240943 0.679238 0.500000 Na\n0.746592 0.605647 0.302411 Na\n0.494448 0.173810 0.500000 Mn\n0.994447 0.826189 0.000000 Mn\n0.093760 0.742918 0.224793 O\n0.593759 0.257081 0.724793 O\n0.615127 0.875948 0.500000 O\n0.115127 0.124051 0.000000 O\n0.189146 0.286382 0.500000 O\n0.689146 0.713618 0.000000 O\n0.093760 0.742918 0.775208 O\n0.593759 0.257081 0.275207 O\n",
"nsites": 20,
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"elements": [
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"Mn",
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],
"chemical_system": "Mn-Na-O",
"density": 2.8667583205294522,
"density_atomic": 0.07381430907947595,
"volume": 270.9501755068381,
"volume_molar": 8.158500479244417,
"formula_full": "Na10 Mn2 O8",
"formula_reduced": "Na5MnO4",
"formula_anonymous": "AB4C5",
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"spacegroup": 31
},
{
"id": "jvasp-10222",
"created_at": "2022-09-04T14:38:13.675130Z",
"updated_at": "2022-09-04T14:38:13.675149Z",
"structure_string": "Cd1 Pt3 O6\n1.0\n3.221194 0.000000 0.000000\n0.000000 5.945832 -2.094262\n0.000000 0.000049 6.303876\nCd Pt O\n1 3 6\ndirect\n0.000000 0.500000 0.500000 Cd\n0.499999 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.499999 0.000000 0.500000 Pt\n0.000000 0.924088 0.665188 O\n0.000000 0.075911 0.334812 O\n0.000000 0.665188 0.924089 O\n0.000000 0.334812 0.075911 O\n0.499999 0.337743 0.662257 O\n0.499999 0.662256 0.337744 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cd-O-Pt",
"density": 10.915531706836786,
"density_atomic": 0.08282503606903759,
"volume": 120.73644002599222,
"volume_molar": 7.270918366978233,
"formula_full": "Cd1 Pt3 O6",
"formula_reduced": "Cd(PtO2)3",
"formula_anonymous": "AB3C6",
"energy_above_hull": 2.365389495,
"spacegroup": 65
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{
"id": "jvasp-18367",
"created_at": "2022-09-04T14:38:13.668878Z",
"updated_at": "2022-09-04T14:38:13.668903Z",
"structure_string": "Rb2 Cr1 Cl4\n1.0\n4.705873 0.000000 -1.458901\n-0.452284 4.684088 -1.458901\n-0.057135 -0.062917 8.134856\nRb Cr Cl\n2 1 4\ndirect\n0.739390 0.739389 0.478780 Rb\n0.260611 0.260610 0.521221 Rb\n0.000000 0.000000 0.000000 Cr\n0.894272 0.394271 0.788543 Cl\n0.394272 0.894271 0.788543 Cl\n0.105730 0.605729 0.211458 Cl\n0.605729 0.105729 0.211458 Cl\n",
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"volume": 178.4504750096198,
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"formula_full": "Rb2 Cr1 Cl4",
"formula_reduced": "Rb2CrCl4",
"formula_anonymous": "AB2C4",
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"spacegroup": 139
},
{
"id": "jvasp-20465",
"created_at": "2022-09-04T14:38:13.667349Z",
"updated_at": "2022-09-04T14:38:13.667374Z",
"structure_string": "Sr1 Ga4\n1.0\n4.200398 0.000000 -1.608315\n-0.615817 4.155010 -1.608315\n-0.029057 -0.033681 6.213312\nSr Ga\n1 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.618313 0.618313 0.236626 Ga\n0.249999 0.750000 0.500000 Ga\n0.750000 0.250000 0.500001 Ga\n0.381686 0.381687 0.763375 Ga\n",
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},
{
"id": "jvasp-17620",
"created_at": "2022-09-04T14:38:13.666954Z",
"updated_at": "2022-09-04T14:38:13.666974Z",
"structure_string": "Np1 Si2 Au2\n1.0\n3.983663 0.000000 -1.528881\n-0.586765 3.940213 -1.528881\n0.011626 0.013485 5.984663\nNp Si Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.611378 0.611379 0.222759 Si\n0.388621 0.388621 0.777241 Si\n0.750000 0.250000 0.500000 Au\n0.249999 0.750000 0.500000 Au\n",
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"spacegroup": 139
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{
"id": "jvasp-20607",
"created_at": "2022-09-04T14:38:13.666819Z",
"updated_at": "2022-09-04T14:38:13.666829Z",
"structure_string": "Li2 Pt1\n1.0\n2.077293 -3.597977 -0.000000\n2.077293 3.597977 0.000000\n-0.000000 -0.000000 2.682574\nLi Pt\n2 1\ndirect\n0.333332 0.666666 0.499999 Li\n0.666666 0.333332 0.499999 Li\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 3,
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"density": 8.65340200589299,
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"volume": 40.09939748030084,
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"formula_full": "Li2 Pt1",
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"spacegroup": 191
}
]
}