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{
"id": "jvasp-112089",
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"structure_string": "H6 C6 S2 N2 O2\n1.0\n4.418654 -0.233889 2.088257\n-0.014597 6.193485 2.486530\n0.080037 -0.147670 7.073518\nH C S N O\n6 6 2 2 2\ndirect\n0.531838 0.160365 0.015157 H\n0.537657 0.253884 0.579811 H\n0.598977 0.435653 0.869710 H\n0.531801 0.660365 0.515153 H\n0.537621 0.753879 0.079807 H\n0.598941 0.935654 0.369707 H\n0.127895 0.254869 0.846178 C\n0.127857 0.754878 0.346170 C\n0.618531 0.778790 0.344942 C\n0.949053 0.748615 0.219524 C\n0.618568 0.278789 0.844947 C\n0.949089 0.248615 0.719528 C\n0.094598 0.213035 0.479079 S\n0.094561 0.713024 0.979079 S\n0.434084 0.266113 0.736125 N\n0.434049 0.766115 0.236119 N\n-0.008444 0.751456 0.543032 O\n-0.008408 0.251438 0.043041 O\n",
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{
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{
"id": "jvasp-116659",
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"updated_at": "2022-09-04T14:38:44.679638Z",
"structure_string": "Sm2 Ga2 Fe12 Co3 C1\n1.0\n6.395578 0.009216 0.807797\n0.704088 6.356710 0.807797\n-0.008816 -0.007905 6.434403\nSm Ga Fe Co C\n2 2 12 3 1\ndirect\n0.656411 0.656411 0.639834 Sm\n0.343589 0.343589 0.360167 Sm\n0.894882 0.894882 0.897453 Ga\n0.105118 0.105118 0.102548 Ga\n0.714656 0.285345 0.000000 Fe\n0.000983 0.707551 0.290056 Fe\n0.292448 0.999016 0.709944 Fe\n0.999017 0.292448 0.709944 Fe\n0.707552 0.000983 0.290056 Fe\n0.285345 0.714656 0.000000 Fe\n0.154290 0.660278 0.657224 Fe\n0.660278 0.154290 0.657224 Fe\n0.654866 0.654866 0.152238 Fe\n0.845710 0.339722 0.342776 Fe\n0.339722 0.845710 0.342776 Fe\n0.345134 0.345134 0.847762 Fe\n-0.000000 -0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 C\n",
"nsites": 20,
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"density_atomic": 0.07644401242256861,
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{
"id": "jvasp-112663",
"created_at": "2022-09-04T14:38:43.138097Z",
"updated_at": "2022-09-04T14:38:43.138114Z",
"structure_string": "Mn1 Cd1 Cu4 Sn2 Se8\n1.0\n6.467969 -0.009862 2.917236\n3.836337 5.207421 2.917236\n0.003775 0.001904 11.686806\nMn Cd Cu Sn Se\n1 1 4 2 8\ndirect\n0.998897 0.001104 0.000000 Mn\n0.001863 -0.001862 0.500000 Cd\n0.749532 0.747343 0.879134 Cu\n0.749502 0.753711 0.370814 Cu\n0.252657 0.250470 0.120867 Cu\n0.246289 0.250499 0.629187 Cu\n0.501155 0.500464 0.753605 Sn\n0.499536 0.498846 0.246395 Sn\n0.605861 0.111578 0.699927 Se\n0.622466 0.105963 0.185616 Se\n0.104179 0.627618 0.947004 Se\n0.113471 0.600234 0.443848 Se\n0.372382 0.895822 0.052996 Se\n0.399767 0.886530 0.556153 Se\n0.888422 0.394140 0.300074 Se\n0.894038 0.377534 0.814384 Se\n",
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"density_atomic": 0.04060929039702039,
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"formula_full": "Mn1 Cd1 Cu4 Sn2 Se8",
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{
"id": "jvasp-112856",
"created_at": "2022-09-04T14:38:44.692798Z",
"updated_at": "2022-09-04T14:38:44.692825Z",
"structure_string": "Na1 Li1 Fe2 Si4 O12\n1.0\n6.275517 0.023679 1.542067\n0.293293 6.268705 1.542067\n-0.018976 -0.018177 5.296918\nNa Li Fe Si O\n1 1 2 4 12\ndirect\n0.295626 0.704372 0.500001 Na\n0.744260 0.255740 0.000001 Li\n0.907575 0.092425 0.500001 Fe\n0.097856 0.902143 0.000001 Fe\n0.793741 0.612058 0.499929 Si\n0.616391 0.800306 0.989500 Si\n0.387941 0.206259 0.500073 Si\n0.199693 0.383608 0.010503 Si\n0.092593 0.620993 0.942966 O\n0.348147 0.372070 0.225478 O\n0.630511 0.109871 0.420720 O\n0.359104 0.345885 0.729684 O\n0.627929 0.651852 0.774524 O\n0.800151 0.978448 0.878880 O\n0.654115 0.640895 0.270318 O\n0.890129 0.369489 0.579282 O\n0.192568 0.038875 0.596900 O\n0.961125 0.807431 0.403102 O\n0.379006 0.907406 0.057036 O\n0.021551 0.199848 0.121122 O\n",
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"elements": [
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{
"id": "jvasp-25585",
"created_at": "2022-09-04T14:38:27.415062Z",
"updated_at": "2022-09-04T14:38:27.415074Z",
"structure_string": "Ca2 Mg5 Si8 O22 F2\n1.0\n5.272691 0.014526 0.640163\n1.945797 8.438209 4.707356\n0.017768 -0.002750 10.316402\nCa Mg Si O F\n2 5 8 22 2\ndirect\n0.500000 0.277189 0.445624 Ca\n0.500000 0.722812 0.554376 Ca\n0.500000 0.088279 0.823444 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.911722 0.176556 Mg\n0.000001 0.824314 0.351371 Mg\n0.000000 0.175686 0.648629 Mg\n0.701228 0.367792 0.832504 Si\n0.805765 0.881513 0.657110 Si\n0.298773 0.799704 0.832504 Si\n0.805765 0.538623 0.342890 Si\n0.298772 0.632209 0.167496 Si\n0.194236 0.461378 0.657110 Si\n0.701228 0.200297 0.167496 Si\n0.194235 0.118488 0.342890 Si\n0.209602 0.114914 0.499308 O\n0.591249 0.533842 0.238376 O\n0.104844 0.787267 0.726924 O\n0.209602 0.614222 0.500692 O\n0.291693 0.656418 0.000000 O\n0.895157 0.212733 0.273075 O\n0.725139 0.051183 0.660964 O\n0.790399 0.385779 0.499307 O\n0.725140 0.712148 0.339035 O\n0.218771 0.971364 0.831188 O\n0.895157 0.485809 0.726924 O\n0.274861 0.287852 0.660965 O\n0.790399 0.885086 0.500692 O\n0.781230 0.028637 0.168812 O\n0.408752 0.466159 0.761624 O\n0.708308 0.343583 -0.000000 O\n0.274861 0.948817 0.339035 O\n0.408751 0.227783 0.238376 O\n0.591249 0.772218 0.761624 O\n0.218771 0.802551 0.168812 O\n0.104843 0.514191 0.273076 O\n0.781230 0.197449 0.831187 O\n0.712893 0.896989 -0.000000 F\n0.287107 0.103011 -0.000000 F\n",
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{
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"created_at": "2022-09-04T14:38:12.350483Z",
"updated_at": "2022-09-04T14:38:12.350518Z",
"structure_string": "Ag4 H4 I2 O2 F2\n1.0\n4.687874 0.000000 -0.423957\n0.000000 7.878845 0.000000\n-0.208260 0.000000 6.148403\nAg H I O F\n4 4 2 2 2\ndirect\n0.898113 0.465582 0.698263 Ag\n0.101886 -0.034417 0.301736 Ag\n0.998923 0.097052 0.715952 Ag\n0.001076 0.597051 0.284047 Ag\n0.280465 0.730334 0.956777 H\n0.719534 0.230335 0.043222 H\n0.414432 0.537582 -0.003125 H\n0.585567 0.037582 0.003124 H\n0.663855 0.797498 0.522019 I\n0.336144 0.297499 0.477981 I\n0.231362 0.606798 -0.025027 O\n0.768637 0.106798 0.025026 O\n0.316142 0.927852 -0.028389 F\n0.683857 0.427852 0.028389 F\n",
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{
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"created_at": "2022-09-04T14:38:07.213347Z",
"updated_at": "2022-09-04T14:38:07.213369Z",
"structure_string": "Na6 Cu2 C2 S2 O14\n1.0\n0.000000 5.140472 -0.080951\n6.970256 0.000000 0.000000\n0.000000 0.123372 -8.953337\nNa Cu C S O\n6 2 2 2 14\ndirect\n0.268378 0.750000 0.077762 Na\n0.769933 0.009682 0.259345 Na\n0.769933 0.490319 0.259345 Na\n0.230066 0.509682 0.740655 Na\n0.230066 0.990319 0.740655 Na\n0.731621 0.250000 0.922238 Na\n0.307594 0.250000 0.366610 Cu\n0.692406 0.750000 0.633390 Cu\n0.766724 0.750000 0.939123 C\n0.233275 0.250000 0.060877 C\n0.280548 0.750000 0.403544 S\n0.719451 0.250000 0.596456 S\n0.567804 0.750000 0.850823 O\n0.789985 0.078369 0.684991 O\n0.789985 0.421631 0.684991 O\n0.426678 0.250000 0.578404 O\n0.151574 0.750000 0.553098 O\n0.848425 0.250000 0.446902 O\n0.723399 0.750000 0.083326 O\n0.210014 0.578370 0.315009 O\n0.210014 0.921631 0.315009 O\n0.432195 0.250000 0.149177 O\n-0.000645 0.250000 0.116007 O\n0.000644 0.750000 0.883993 O\n0.573321 0.750000 0.421596 O\n0.276600 0.250000 0.916674 O\n",
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{
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"updated_at": "2022-09-04T14:38:12.384077Z",
"structure_string": "Na4 Mn2 C2 S2 O14\n1.0\n0.000000 5.233973 -0.005974\n6.771147 0.000000 0.000000\n0.000000 -0.029287 -8.991181\nNa Mn C S O\n4 2 2 2 14\ndirect\n0.774094 0.495650 0.209150 Na\n0.774094 0.004351 0.209150 Na\n0.225905 0.504351 0.790850 Na\n0.225905 0.995650 0.790850 Na\n0.230720 0.250000 0.363144 Mn\n0.769279 0.750000 0.636856 Mn\n0.285722 0.250000 0.077694 C\n0.714277 0.750000 0.922305 C\n0.278262 0.750000 0.419908 S\n0.721737 0.250000 0.580091 S\n0.527330 0.750000 0.823324 O\n0.813517 0.072148 0.659010 O\n0.813517 0.427853 0.659010 O\n0.179955 0.750000 0.575700 O\n0.434574 0.250000 0.573733 O\n0.565425 0.750000 0.426266 O\n0.056533 0.250000 0.134701 O\n0.186482 0.572148 0.340990 O\n0.186482 0.927853 0.340990 O\n0.472668 0.250000 0.176675 O\n0.943465 0.750000 0.865299 O\n0.670967 0.750000 0.060621 O\n0.820044 0.250000 0.424300 O\n0.329031 0.250000 0.939379 O\n",
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{
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"created_at": "2022-09-04T14:38:27.536538Z",
"updated_at": "2022-09-04T14:38:27.536556Z",
"structure_string": "Na6 Ni2 B2 P2 O14\n1.0\n6.691042 -0.000000 0.000000\n0.000000 5.069685 0.165885\n0.000000 0.033398 8.741283\nNa Ni B P O\n6 2 2 2 14\ndirect\n0.750000 0.227251 0.920685 Na\n0.990877 0.745873 0.733299 Na\n0.509122 0.745873 0.733299 Na\n0.490877 0.254128 0.266700 Na\n0.009122 0.254128 0.266700 Na\n0.250000 0.772751 0.079314 Na\n0.250000 0.217604 0.661495 Ni\n0.750000 0.782397 0.338504 Ni\n0.750000 0.724363 0.071110 B\n0.250000 0.275639 0.928890 B\n0.750000 0.279505 0.580373 P\n0.250000 0.720496 0.419626 P\n0.750000 0.523802 0.184912 O\n0.066865 0.786450 0.316464 O\n0.433135 0.786450 0.316464 O\n0.250000 0.416979 0.463874 O\n0.750000 0.127107 0.431282 O\n0.250000 0.872894 0.568717 O\n0.750000 0.694803 0.919975 O\n0.566865 0.213551 0.683535 O\n0.933135 0.213551 0.683535 O\n0.250000 0.476200 0.815087 O\n0.250000 0.034468 0.856556 O\n0.750000 0.965533 0.143443 O\n0.750000 0.583022 0.536125 O\n0.250000 0.305198 0.080025 O\n",
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{
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"structure_string": "Sr3 Ta1 Ga3 Si2 O14\n1.0\n4.180746 -7.241265 -0.000000\n4.180746 7.241265 0.000000\n-0.000000 -0.000000 5.119142\nSr Ta Ga Si O\n3 1 3 2 14\ndirect\n0.428658 0.428658 0.000000 Sr\n0.000000 0.571343 0.000000 Sr\n0.571343 0.000000 0.000000 Sr\n0.000000 0.000000 0.000000 Ta\n0.746169 0.746169 0.500000 Ga\n0.253832 0.000000 0.500000 Ga\n0.000000 0.253832 0.500000 Ga\n0.333334 0.666667 0.463606 Si\n0.666667 0.333334 0.536393 Si\n0.692108 0.525716 0.672025 O\n0.666667 0.333334 0.221321 O\n0.333334 0.666667 0.778678 O\n0.307894 0.833608 0.327975 O\n0.166393 0.474285 0.327975 O\n0.525716 0.692108 0.327975 O\n0.093560 0.871360 0.769250 O\n0.871360 0.093560 0.230749 O\n0.222200 0.128640 0.230749 O\n0.833608 0.307894 0.672025 O\n0.128640 0.222200 0.769250 O\n0.777801 0.906441 0.769250 O\n0.906441 0.777801 0.230749 O\n0.474285 0.166393 0.672025 O\n",
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],
"chemical_system": "Ga-O-Si-Sr-Ta",
"density": 4.999197165501719,
"density_atomic": 0.07420487531457903,
"volume": 309.9526803662884,
"volume_molar": 8.115559435239465,
"formula_full": "Sr3 Ta1 Ga3 Si2 O14",
"formula_reduced": "Sr3TaGa3(SiO7)2",
"formula_anonymous": "AB2C3D3E14",
"energy_above_hull": 2.295360926304348,
"spacegroup": 150
},
{
"id": "jvasp-108718",
"created_at": "2022-09-04T14:38:17.400584Z",
"updated_at": "2022-09-04T14:38:17.400605Z",
"structure_string": "Zn1 Cu2 Sn1 Se1 S3\n1.0\n5.048469 0.001295 -2.266345\n-1.004475 4.938192 -2.267540\n-0.007184 0.008771 6.782914\nZn Cu Sn Se S\n1 2 1 1 3\ndirect\n0.245914 0.763635 0.504803 Zn\n0.977505 0.980767 0.983893 Cu\n0.773393 0.246137 0.514141 Cu\n0.503694 0.506272 0.998536 Sn\n0.369721 0.358712 0.261288 Se\n0.888718 0.898307 0.257427 S\n0.106995 0.631243 0.740140 S\n0.634069 0.114921 0.739767 S\n",
"nsites": 8,
"nelements": 5,
"elements": [
"Zn",
"Cu",
"Sn",
"Se",
"S"
],
"chemical_system": "Cu-S-Se-Sn-Zn",
"density": 4.774665708561909,
"density_atomic": 0.04729559054513124,
"volume": 169.1489609875174,
"volume_molar": 12.73298565593223,
"formula_full": "Zn1 Cu2 Sn1 Se1 S3",
"formula_reduced": "ZnCu2SnSeS3",
"formula_anonymous": "ABCD2E3",
"energy_above_hull": 0.6759432958333333,
"spacegroup": 1
}
]
}