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{
"id": "jvasp-85550",
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"structure_string": "Rb2 Cd2 H4 I6 O2\n1.0\n5.461390 4.945281 -0.083493\n-5.461390 4.945281 0.083493\n-0.043391 0.000000 8.816563\nRb Cd H I O\n2 2 4 6 2\ndirect\n0.508031 0.719008 0.824673 Rb\n0.280992 0.491969 0.324673 Rb\n0.970706 0.966014 0.496979 Cd\n0.033986 0.029294 -0.003021 Cd\n0.126657 0.487072 0.680231 H\n0.512928 0.873343 0.180232 H\n0.274219 0.351428 0.703001 H\n0.648571 0.725781 0.203001 H\n0.796040 0.614206 0.487487 I\n0.385794 0.203960 0.987487 I\n0.846114 0.171722 0.242853 I\n0.828278 0.153886 0.742853 I\n0.348714 -0.004199 0.486657 I\n0.004199 0.651286 0.986656 I\n0.250620 0.465650 0.650617 O\n0.534349 0.749379 0.150617 O\n",
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{
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"structure_string": "Zn24 N16\n1.0\n8.032756 -0.000000 -2.840008\n-4.016377 6.956570 -2.840008\n-0.000000 -0.000000 8.520024\nZn N\n24 16\ndirect\n0.449904 0.479295 0.228462 Zn\n0.221441 0.271537 0.750831 Zn\n0.020705 0.470609 0.749168 Zn\n0.470609 0.749168 0.020705 Zn\n0.750832 0.221441 0.271537 Zn\n0.029391 0.050096 0.278559 Zn\n0.479295 0.228463 0.449903 Zn\n0.979295 0.529391 0.250831 Zn\n0.278559 0.029391 0.050096 Zn\n0.778559 0.728462 0.249168 Zn\n0.771538 0.550096 0.520704 Zn\n0.550096 0.520705 0.771537 Zn\n0.250831 0.979295 0.529391 Zn\n0.728463 0.249168 0.778558 Zn\n0.949904 0.721441 0.970608 Zn\n0.529392 0.250832 0.979294 Zn\n0.249168 0.778559 0.728462 Zn\n0.721441 0.970609 0.949903 Zn\n0.228462 0.449904 0.479295 Zn\n0.520705 0.771537 0.550096 Zn\n0.749169 0.020705 0.470608 Zn\n0.271537 0.750832 0.221441 Zn\n0.050096 0.278559 0.029391 Zn\n0.970609 0.949904 0.721440 Zn\n0.018295 0.750000 0.768294 N\n0.768295 0.018295 0.750000 N\n0.481705 0.250000 0.731704 N\n0.731705 0.481705 0.250000 N\n0.750000 0.768295 0.018295 N\n0.750000 0.268295 0.518295 N\n0.981705 0.250000 0.231705 N\n0.518295 0.750000 0.268295 N\n0.268295 0.518295 0.749999 N\n0.250000 0.231705 0.981704 N\n-0.000000 0.500000 -0.000000 N\n0.500000 0.000000 -0.000000 N\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.500000 N\n0.231705 0.981705 0.249999 N\n0.250000 0.731705 0.481704 N\n",
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{
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{
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"structure_string": "Na2 Yb2 P4 S12\n1.0\n7.185695 -0.050108 -0.089868\n0.204145 7.222423 -0.036813\n2.343764 0.312327 9.139042\nYb Na P S\n2 2 4 12\ndirect\n0.956200 0.118553 0.725824 Yb\n0.043801 0.881447 0.274175 Yb\n0.517013 0.382111 0.313468 Na\n0.482988 0.617889 0.686532 Na\n0.719908 0.021371 0.072139 P\n0.280093 0.978629 0.927861 P\n0.055742 0.608079 0.562350 P\n0.944259 0.391921 0.437650 P\n0.697622 0.297266 0.574775 S\n0.302378 0.702733 0.425225 S\n0.856490 0.817285 0.957271 S\n0.153366 0.189648 0.420838 S\n0.092438 0.486199 0.750471 S\n0.656021 0.248150 0.971938 S\n0.344305 0.995702 0.713495 S\n0.907563 0.513800 0.249529 S\n0.143511 0.182715 0.042729 S\n0.655696 0.004298 0.286505 S\n0.846635 0.810352 0.579162 S\n0.343980 0.751850 0.028062 S\n",
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{
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"created_at": "2022-09-04T14:38:31.378218Z",
"updated_at": "2022-09-04T14:38:31.378254Z",
"structure_string": "K6 Na2 Mo4 O16\n1.0\n6.044619 0.000000 0.000000\n-3.022309 5.176209 -0.037225\n0.000000 -0.108669 15.212547\nK Na Mo O\n6 2 4 16\ndirect\n0.356106 0.652697 0.084107 K\n0.643894 0.347303 0.915893 K\n0.067790 -0.000000 0.250000 K\n0.932211 -0.000000 0.750000 K\n0.703408 0.347303 0.415893 K\n0.296592 0.652697 0.584107 K\n0.000000 0.000000 0.000000 Na\n-0.000000 -0.000000 0.500000 Na\n0.364051 0.676962 0.360752 Mo\n0.635949 0.323038 0.639248 Mo\n0.687088 0.323038 0.139248 Mo\n0.312912 0.676962 0.860752 Mo\n0.620095 0.358949 0.250277 O\n0.379905 0.641051 0.749723 O\n0.389559 0.161455 0.080578 O\n0.160052 0.863000 0.874785 O\n0.261146 0.641051 0.249723 O\n0.771897 0.161455 0.580578 O\n0.297053 0.136999 0.625215 O\n0.872430 0.627609 0.087298 O\n0.702947 0.863001 0.374785 O\n0.127570 0.372391 0.912701 O\n0.228103 0.838545 0.419422 O\n0.839948 0.136999 0.125215 O\n0.610441 0.838544 0.919422 O\n0.738854 0.358949 0.750277 O\n0.244821 0.372391 0.412701 O\n0.755179 0.627609 0.587299 O\n",
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{
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"structure_string": "H28 N4 O24\n1.0\n8.886337 0.000000 0.182031\n0.000000 16.503871 0.000000\n0.039583 0.000000 3.246052\nH N O\n28 4 24\ndirect\n0.633084 0.708065 0.122458 H\n0.512118 0.347983 0.151986 H\n0.805932 0.626336 0.008648 H\n0.976872 0.645410 0.205922 H\n0.023128 0.145410 0.294077 H\n0.194068 0.126336 0.491351 H\n0.487882 0.847983 0.348013 H\n0.429775 0.942477 0.192249 H\n0.423706 0.534337 0.417877 H\n0.112235 0.523680 0.555318 H\n-0.041542 0.553971 -0.063094 H\n0.887765 0.023680 0.944681 H\n0.041542 0.053971 0.563094 H\n0.576295 0.034337 0.082122 H\n0.570225 0.442477 0.307750 H\n0.421428 0.065238 0.249936 H\n0.105224 0.877665 -0.146289 H\n0.301546 0.873310 0.428573 H\n-0.105224 0.377665 0.646289 H\n0.698454 0.373310 0.071426 H\n0.578572 0.565238 0.250063 H\n0.566926 0.654745 0.761334 H\n0.087886 0.457688 -0.097917 H\n0.912115 0.957688 0.597916 H\n0.366916 0.208065 0.377541 H\n0.122268 0.800492 0.564083 H\n0.877732 0.300492 0.935915 H\n0.433074 0.154745 0.738665 H\n0.244649 0.334518 0.192826 N\n0.242499 0.660060 0.443723 N\n0.755351 0.834518 0.307173 N\n0.757501 0.160060 0.056277 N\n0.637033 0.653105 -0.012303 O\n0.399607 0.880994 0.249536 O\n0.532844 0.523109 0.434206 O\n0.032488 0.495994 0.724431 O\n0.097438 0.102952 0.379107 O\n0.967512 -0.004006 0.775568 O\n0.467156 0.023109 0.065793 O\n0.362967 0.153105 0.512302 O\n0.143391 0.859329 0.583442 O\n0.856609 0.359329 0.916557 O\n0.246616 0.408798 0.095436 O\n0.367279 0.292802 0.113130 O\n0.751128 0.086103 0.178626 O\n0.753384 0.908798 0.404563 O\n0.133593 0.300274 0.358731 O\n0.354502 0.695591 0.577352 O\n0.645498 0.195591 0.922646 O\n0.866407 0.800274 0.141268 O\n0.115384 0.697121 0.422961 O\n0.884616 0.197121 0.077039 O\n0.632721 0.792802 0.386869 O\n0.902562 0.602952 0.120893 O\n0.248872 0.586103 0.321373 O\n0.600393 0.380995 0.250463 O\n",
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{
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"updated_at": "2022-09-04T14:36:48.007624Z",
"structure_string": "Pd2 Se12 Cl4\n1.0\n0.000000 4.345164 -0.058364\n8.582039 0.000000 0.000000\n0.000000 -2.349220 -12.729882\nPd Se Cl\n2 12 4\ndirect\n-0.000000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.817437 0.620426 0.849209 Se\n0.979343 0.864781 0.644014 Se\n0.187617 0.768199 0.492727 Se\n0.812382 0.268199 0.007272 Se\n0.812382 0.231801 0.507272 Se\n0.187617 0.731801 0.992727 Se\n0.979343 0.635219 0.144014 Se\n0.182562 0.379574 0.150790 Se\n0.020656 0.364781 0.855985 Se\n0.817437 0.879574 0.349209 Se\n0.182562 0.120426 0.650790 Se\n0.020656 0.135219 0.355985 Se\n0.375172 0.466566 0.649684 Cl\n0.624827 0.533434 0.350315 Cl\n0.375172 0.033434 0.149684 Cl\n0.624827 0.966566 0.850315 Cl\n",
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"created_at": "2022-09-04T14:38:08.027079Z",
"updated_at": "2022-09-04T14:38:08.027105Z",
"structure_string": "Ho6 Cu2 Si2 S14\n1.0\n4.914032 -8.511354 -0.000000\n4.914032 8.511354 0.000000\n-0.000000 0.000000 5.680495\nHo Cu Si S\n6 2 2 14\ndirect\n0.357778 0.227630 0.242044 Ho\n0.130149 0.357778 0.742045 Ho\n0.227630 0.869850 0.742045 Ho\n0.772370 0.130149 0.242044 Ho\n0.869850 0.642221 0.242044 Ho\n0.642221 0.772370 0.742045 Ho\n0.000000 0.000000 0.195764 Cu\n0.000000 0.000000 0.695765 Cu\n0.333333 0.666667 0.329114 Si\n0.666667 0.333333 0.829115 Si\n0.163887 0.903398 0.213780 S\n0.903398 0.739511 0.713780 S\n0.666667 0.333333 0.457114 S\n0.333333 0.666667 0.957115 S\n0.477392 0.895674 0.480414 S\n0.895674 0.418282 0.980414 S\n0.581717 0.477392 0.980414 S\n0.096602 0.260489 0.213780 S\n0.104325 0.581717 0.480414 S\n0.522608 0.104325 0.980414 S\n0.739511 0.836112 0.213780 S\n0.418282 0.522608 0.480414 S\n0.836112 0.096602 0.713780 S\n0.260489 0.163887 0.713780 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ho",
"Cu",
"Si",
"S"
],
"chemical_system": "Cu-Ho-S-Si",
"density": 5.667369256177129,
"density_atomic": 0.050507797434235745,
"volume": 475.17415565882624,
"volume_molar": 11.923190212048342,
"formula_full": "Ho6 Cu2 Si2 S14",
"formula_reduced": "Ho3CuSiS7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.9130779791666663,
"spacegroup": 173
},
{
"id": "jvasp-87256",
"created_at": "2022-09-04T14:36:04.789647Z",
"updated_at": "2022-09-04T14:36:04.789674Z",
"structure_string": "Mn8 F32\n1.0\n5.538455 -0.000356 1.908685\n2.769717 9.006001 0.954118\n-0.165760 0.000092 9.469126\nMn F\n8 32\ndirect\n0.610545 0.242503 0.500649 Mn\n0.111204 -0.000656 0.242501 Mn\n0.353048 0.500663 0.257488 Mn\n0.353711 0.257487 -0.000667 Mn\n0.389455 0.757496 0.499351 Mn\n0.888795 0.000655 0.757499 Mn\n0.646952 0.499337 0.742512 Mn\n0.646289 0.742512 0.000667 Mn\n0.923007 0.890911 0.336802 F\n0.150736 0.609090 0.163165 F\n0.259833 0.163147 0.890913 F\n0.686082 0.663166 0.390942 F\n0.076993 0.109088 0.663198 F\n0.849264 0.390910 0.836835 F\n0.146452 0.407434 0.362906 F\n0.509387 0.137053 0.407427 F\n0.916813 0.092571 0.137063 F\n0.313919 0.336834 0.609058 F\n0.053893 0.362939 0.092532 F\n0.490613 0.862947 0.592573 F\n0.083187 0.907428 0.862937 F\n0.740167 0.836852 0.109087 F\n0.605886 0.388529 0.352738 F\n0.394115 0.611470 0.647262 F\n0.494428 0.352757 0.111448 F\n0.347149 0.111479 0.147263 F\n0.853548 0.592566 0.637094 F\n0.041367 0.852754 0.611457 F\n0.505572 0.647242 0.888552 F\n0.652851 0.888520 0.852737 F\n0.607835 0.594251 0.144760 F\n0.752607 0.355262 0.594222 F\n0.702085 0.144726 0.905788 F\n0.346831 0.905757 0.355254 F\n0.392165 0.405748 0.855240 F\n0.247393 0.644737 0.405778 F\n0.297915 0.855273 0.094212 F\n0.653169 0.094242 0.644746 F\n0.958633 0.147245 0.388543 F\n0.946107 0.637061 0.907469 F\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Mn",
"F"
],
"chemical_system": "F-Mn",
"density": 3.6604335608973866,
"density_atomic": 0.08417997039204185,
"volume": 475.1724170691974,
"volume_molar": 7.153887952150334,
"formula_full": "Mn8 F32",
"formula_reduced": "MnF4",
"formula_anonymous": "AB4",
"energy_above_hull": 0.311973674275862,
"spacegroup": 88
}
]
}