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{
"id": "jvasp-37203",
"created_at": "2022-09-04T14:38:07.334063Z",
"updated_at": "2022-09-04T14:38:07.334092Z",
"structure_string": "Mg3 P3\n1.0\n-4.586266 1.247521 -1.207418\n-1.212748 -4.595584 1.207418\n-0.614201 1.063827 4.741029\nMg P\n3 3\ndirect\n0.205809 0.166501 0.372707 Mg\n0.833171 0.539142 0.627293 Mg\n0.460864 0.794196 1.000000 Mg\n0.709809 0.290390 0.123417 P\n0.333296 0.666627 0.500001 P\n0.957055 0.043142 0.876583 P\n",
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{
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"updated_at": "2022-09-04T14:38:07.332303Z",
"structure_string": "Li2 Mn4 O8\n1.0\n5.753572 0.034525 0.024412\n2.906685 4.965477 0.024412\n2.906685 1.678176 4.673359\nLi Mn O\n2 4 8\ndirect\n0.121339 0.121340 0.121340 Li\n0.496287 0.496289 0.496287 Li\n0.008235 0.498776 0.498775 Mn\n0.498775 0.498776 0.008236 Mn\n0.498774 0.008238 0.498775 Mn\n0.878917 0.878922 0.878919 Mn\n0.261265 0.261267 0.261266 O\n0.252037 0.715590 0.252038 O\n0.252037 0.252040 0.715589 O\n0.715588 0.252040 0.252038 O\n0.265973 0.752135 0.752133 O\n0.752132 0.752135 0.265974 O\n0.752132 0.265977 0.752133 O\n0.746488 0.746493 0.746490 O\n",
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"formula_full": "Li2 Mn4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 160
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{
"id": "jvasp-10131",
"created_at": "2022-09-04T14:38:07.323203Z",
"updated_at": "2022-09-04T14:38:07.323230Z",
"structure_string": "Hg4 Se2 O8\n1.0\n0.000000 6.434311 -0.029042\n4.640890 0.000000 0.000000\n0.000000 -0.311862 -8.690112\nHg Se O\n4 2 8\ndirect\n0.189394 0.066369 0.474101 Hg\n0.810606 0.066369 0.025898 Hg\n0.810606 0.933631 0.525898 Hg\n0.189394 0.933631 0.974101 Hg\n0.500000 0.455794 0.250000 Se\n0.500000 0.544206 0.750000 Se\n0.502863 0.767690 0.593509 O\n0.497137 0.767690 0.906491 O\n0.497137 0.232310 0.406491 O\n0.502863 0.232310 0.093509 O\n0.720454 0.359950 0.759316 O\n0.279546 0.359950 0.740683 O\n0.720454 0.640050 0.259316 O\n0.279546 0.640050 0.240683 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.962878092179571,
"density_atomic": 0.053942242525091756,
"volume": 259.53685543361985,
"volume_molar": 11.164053398778782,
"formula_full": "Hg4 Se2 O8",
"formula_reduced": "Hg2SeO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.184523795238095,
"spacegroup": 13
},
{
"id": "jvasp-46809",
"created_at": "2022-09-04T14:38:07.321188Z",
"updated_at": "2022-09-04T14:38:07.321215Z",
"structure_string": "Li2 Mn2 Si4 O12\n1.0\n6.591473 0.048008 -0.014331\n-0.691946 6.555230 0.014331\n-1.420654 1.269255 4.943292\nLi Mn Si O\n2 2 4 12\ndirect\n0.241550 0.241550 0.250000 Li\n0.758449 0.758451 0.750000 Li\n0.104632 0.104633 0.750000 Mn\n0.895367 0.895368 0.250000 Mn\n0.208730 0.610230 0.759066 Si\n0.389771 0.791270 0.259066 Si\n0.610229 0.208731 0.740934 Si\n0.791270 0.389771 0.240934 Si\n0.797793 0.029429 0.863979 O\n0.659759 0.370914 0.468450 O\n0.626242 0.887422 0.345181 O\n0.629087 0.340242 0.968450 O\n0.370913 0.659759 0.031550 O\n0.112578 0.373758 0.845181 O\n0.340241 0.629087 0.531549 O\n0.202206 0.970572 0.136021 O\n0.887421 0.626243 0.154818 O\n0.029428 0.797794 0.636021 O\n0.373757 0.112579 0.654818 O\n0.970572 0.202207 0.363979 O\n",
"nsites": 20,
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"elements": [
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"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.3293397818015933,
"density_atomic": 0.09367010421876265,
"volume": 213.51529569446006,
"volume_molar": 6.429095825425303,
"formula_full": "Li2 Mn2 Si4 O12",
"formula_reduced": "LiMn(SiO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
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{
"id": "jvasp-110080",
"created_at": "2022-09-04T14:38:07.313764Z",
"updated_at": "2022-09-04T14:38:07.313778Z",
"structure_string": "Tb3 Cd3 Au3\n1.0\n7.806988 0.000000 0.000000\n-3.903494 6.761050 0.000000\n-0.000000 -0.000000 3.897562\nTb Cd Au\n3 3 3\ndirect\n0.598264 -0.000000 -0.000000 Tb\n0.000000 0.598264 -0.000000 Tb\n0.401736 0.401736 -0.000000 Tb\n0.264041 -0.000000 0.500000 Cd\n0.000000 0.264041 0.500000 Cd\n0.735959 0.735959 0.500000 Cd\n0.333334 0.666667 0.500000 Au\n0.666667 0.333333 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 9,
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"elements": [
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"Cd",
"Au"
],
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"density": 11.339829508261388,
"density_atomic": 0.04374735672964142,
"volume": 205.72671523036198,
"volume_molar": 13.765724857885285,
"formula_full": "Tb3 Cd3 Au3",
"formula_reduced": "TbCdAu",
"formula_anonymous": "ABC",
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"spacegroup": 189
},
{
"id": "jvasp-37116",
"created_at": "2022-09-04T14:38:07.313414Z",
"updated_at": "2022-09-04T14:38:07.313429Z",
"structure_string": "Pr1 Rh1 C2\n1.0\n-3.765869 0.000000 0.000000\n0.000000 -2.361005 -3.327785\n0.000000 -2.361005 3.327785\nPr Rh C\n1 1 2\ndirect\n0.000000 0.009456 0.990546 Pr\n0.500000 0.385341 0.614661 Rh\n0.500000 0.837262 0.447057 C\n0.500000 0.552945 0.162740 C\n",
"nsites": 4,
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"elements": [
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"Rh",
"C"
],
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"density_atomic": 0.0675946962056964,
"volume": 59.17624051194284,
"volume_molar": 8.909191250263355,
"formula_full": "Pr1 Rh1 C2",
"formula_reduced": "PrRhC2",
"formula_anonymous": "ABC2",
"energy_above_hull": 4.070863212499999,
"spacegroup": 38
},
{
"id": "jvasp-17684",
"created_at": "2022-09-04T14:38:07.312091Z",
"updated_at": "2022-09-04T14:38:07.312116Z",
"structure_string": "Mn3 Ni1 N1\n1.0\n3.806313 0.000000 -0.000000\n0.000000 3.806313 0.000000\n0.000000 0.000000 3.806313\nMn Ni N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
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"Ni",
"N"
],
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"density": 7.151962788438226,
"density_atomic": 0.0906685164304809,
"volume": 55.1459337468447,
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"formula_full": "Mn3 Ni1 N1",
"formula_reduced": "Mn3NiN",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-29705",
"created_at": "2022-09-04T14:38:07.309856Z",
"updated_at": "2022-09-04T14:38:07.309879Z",
"structure_string": "In1 Si1 Te3\n1.0\n7.071507 -0.000001 0.000000\n-3.535752 6.124105 -0.000000\n0.000000 -0.000000 4.121025\nIn Si Te\n1 1 3\ndirect\n0.333333 0.666667 0.708117 In\n-0.000000 0.000000 0.208011 Si\n0.355405 0.341142 0.208021 Te\n0.658858 0.014263 0.208021 Te\n0.985737 0.644595 0.208021 Te\n",
"nsites": 5,
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],
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"density": 4.891365864147768,
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"volume": 178.4677784168265,
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"formula_full": "In1 Si1 Te3",
"formula_reduced": "InSiTe3",
"formula_anonymous": "ABC3",
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"spacegroup": 174
},
{
"id": "jvasp-8207",
"created_at": "2022-09-04T14:38:07.299357Z",
"updated_at": "2022-09-04T14:38:07.299368Z",
"structure_string": "Li3 Ga2\n1.0\n3.938970 -0.011806 3.410319\n1.551184 3.620698 3.410319\n-0.017959 -0.011806 5.210128\nLi Ga\n3 2\ndirect\n0.596337 0.596336 0.596338 Li\n0.403663 0.403662 0.403664 Li\n0.000000 0.000000 0.000000 Li\n0.202439 0.202439 0.202440 Ga\n0.797560 0.797559 0.797562 Ga\n",
"nsites": 5,
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"elements": [
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"density": 3.56173914937361,
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"volume": 74.71994003595664,
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"formula_full": "Li3 Ga2",
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"formula_anonymous": "A2B3",
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"spacegroup": 166
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{
"id": "jvasp-38450",
"created_at": "2022-09-04T14:38:07.293954Z",
"updated_at": "2022-09-04T14:38:07.293980Z",
"structure_string": "Mo3 H1\n1.0\n-1.767849 1.767849 4.409599\n1.767849 -1.767849 4.409599\n1.767849 1.767849 -4.409599\nMo H\n3 1\ndirect\n0.750002 0.249999 0.500002 Mo\n0.249999 0.750002 0.500002 Mo\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.000000 H\n",
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},
{
"id": "jvasp-30455",
"created_at": "2022-09-04T14:38:07.291547Z",
"updated_at": "2022-09-04T14:38:07.291561Z",
"structure_string": "Co4 Sb2 O12\n1.0\n5.132038 -0.006038 -0.000000\n2.547782 4.427861 0.000000\n0.000000 -0.000000 8.889264\nCo Sb O\n4 2 12\ndirect\n0.333563 0.333218 0.000000 Co\n0.333563 0.833218 0.500000 Co\n0.666437 0.166782 0.500000 Co\n0.666437 0.666782 0.000000 Co\n0.000000 0.000000 0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.648685 0.351944 0.893417 O\n0.648685 0.999370 0.106582 O\n0.351315 0.648055 0.106582 O\n0.351315 0.500629 0.606582 O\n0.351315 0.148055 0.393418 O\n-0.000000 0.646936 0.891605 O\n0.351315 0.000630 0.893417 O\n0.648685 0.499370 0.393418 O\n-0.000000 0.353064 0.108395 O\n-0.000000 0.146936 0.608395 O\n-0.000000 0.853064 0.391605 O\n0.648685 0.851944 0.606582 O\n",
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"volume": 202.1359468297463,
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"formula_full": "Co4 Sb2 O12",
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"formula_anonymous": "AB2C6",
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"spacegroup": 64
},
{
"id": "jvasp-46956",
"created_at": "2022-09-04T14:38:07.287694Z",
"updated_at": "2022-09-04T14:38:07.287732Z",
"structure_string": "Li3 V3 Cr1 O8\n1.0\n-4.014529 -0.002060 0.002403\n2.004414 6.064385 0.025395\n-0.002894 -1.870128 -6.164327\nLi V Cr O\n3 3 1 8\ndirect\n0.057917 0.120826 0.359861 Li\n0.174407 0.353821 0.005194 Li\n0.936984 0.878979 0.640543 Li\n0.605953 0.216893 0.701261 V\n0.291019 0.587047 0.700750 V\n0.392680 0.790350 0.287186 V\n0.713550 0.432104 0.311014 Cr\n0.651245 0.307510 0.000728 O\n0.561200 0.127391 0.363945 O\n0.118056 0.241108 0.687807 O\n0.767530 0.540064 0.644556 O\n0.228398 0.461803 0.335006 O\n0.881715 0.768423 0.322419 O\n0.439770 0.884539 0.637150 O\n0.342659 0.690309 0.994918 O\n",
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"formula_full": "Li3 V3 Cr1 O8",
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}
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}