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{
"id": "jvasp-111380",
"created_at": "2022-09-04T14:38:26.246392Z",
"updated_at": "2022-09-04T14:38:26.246418Z",
"structure_string": "Ce2 Fe3 Rh1\n1.0\n4.434350 0.021626 2.992477\n1.601975 4.134925 2.992477\n0.031406 0.021626 5.349523\nCe Fe Rh\n2 3 1\ndirect\n0.121904 0.121905 0.121904 Ce\n0.878097 0.878099 0.878095 Ce\n0.500000 0.000001 0.499999 Fe\n0.000001 0.500001 0.499999 Fe\n0.500000 0.500001 -0.000000 Fe\n0.500000 0.500002 0.499999 Rh\n",
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{
"id": "jvasp-111369",
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"updated_at": "2022-09-04T14:38:26.246142Z",
"structure_string": "Ga1 Ge1 Pt6\n1.0\n4.852935 0.026658 -2.848453\n-1.578289 4.589194 -2.848453\n-0.018912 -0.026658 5.627105\nGa Ge Pt\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000001 Ge\n0.945595 0.945594 0.398882 Pt\n0.546712 0.546711 0.601119 Pt\n0.054406 0.453288 0.000000 Pt\n0.453289 0.054406 0.000001 Pt\n0.500001 -0.000000 0.500000 Pt\n-0.000000 0.499999 0.499999 Pt\n",
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{
"id": "jvasp-111374",
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"updated_at": "2022-09-04T14:38:26.239715Z",
"structure_string": "Co1 Ni1\n1.0\n2.367548 0.001108 3.598796\n1.078454 2.107658 3.598796\n0.001810 0.001108 4.307739\nCo Ni\n1 1\ndirect\n0.000000 0.000000 0.000000 Co\n0.499999 0.500002 0.500001 Ni\n",
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},
{
"id": "jvasp-112283",
"created_at": "2022-09-04T14:38:26.233886Z",
"updated_at": "2022-09-04T14:38:26.233902Z",
"structure_string": "Mn6 O2 F10\n1.0\n4.811764 0.006439 0.120790\n0.211590 5.763234 0.319873\n0.000468 -0.035931 8.062701\nMn O F\n6 2 10\ndirect\n0.515677 0.493152 0.993672 Mn\n0.494834 0.168487 0.335289 Mn\n0.516894 0.820582 0.660541 Mn\n0.981580 0.667551 0.347907 Mn\n0.973794 0.347401 0.677011 Mn\n0.995167 0.015467 0.991154 Mn\n0.798913 0.613523 0.574198 O\n0.808095 0.301842 0.888637 O\n0.190846 0.354546 0.456074 F\n0.301008 0.204200 0.102000 F\n0.299790 0.550961 0.771384 F\n0.307398 0.858317 0.428407 F\n0.806942 0.968982 0.229110 F\n0.695445 0.467253 0.231767 F\n0.693177 0.806599 0.903140 F\n0.212010 0.049117 0.749718 F\n0.710906 0.108915 0.559496 F\n0.197516 0.703105 0.100491 F\n",
"nsites": 18,
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"elements": [
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"density_atomic": 0.08048921991443812,
"volume": 223.63243200933505,
"volume_molar": 7.48192213367414,
"formula_full": "Mn6 O2 F10",
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"formula_anonymous": "AB3C5",
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"spacegroup": 1
},
{
"id": "jvasp-111382",
"created_at": "2022-09-04T14:38:26.233628Z",
"updated_at": "2022-09-04T14:38:26.233655Z",
"structure_string": "Cd2 Ga1 Cu1 Se4\n1.0\n5.402749 0.034182 -4.879659\n-1.044140 5.301004 -4.879659\n-0.027925 -0.034182 7.280109\nCd Ga Cu Se\n2 1 1 4\ndirect\n0.750001 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.500000 0.500000 -0.000000 Ga\n0.000000 0.000000 0.000000 Cu\n0.640107 0.640106 0.501657 Se\n0.359894 0.861549 -0.000001 Se\n0.138451 0.138450 0.498344 Se\n0.861550 0.359893 -0.000001 Se\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.40703268425909,
"density_atomic": 0.038653110695049286,
"volume": 206.96911208816746,
"volume_molar": 15.579964074589526,
"formula_full": "Cd2 Ga1 Cu1 Se4",
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"formula_anonymous": "ABC2D4",
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{
"id": "jvasp-112272",
"created_at": "2022-09-04T14:38:26.231063Z",
"updated_at": "2022-09-04T14:38:26.231091Z",
"structure_string": "Tl2 Sb2 P4 Se12\n1.0\n7.807242 -0.000000 0.000000\n0.000000 6.957693 0.102866\n-0.000000 -0.036020 10.093638\nTl Sb P Se\n2 2 4 12\ndirect\n0.777840 0.190383 0.000778 Tl\n0.277840 0.809616 -0.000778 Tl\n0.512772 0.309113 0.516895 Sb\n0.012772 0.690887 0.483106 Sb\n0.288343 0.302333 0.808417 P\n0.788343 0.697666 0.191583 P\n0.069773 0.194800 0.678482 P\n0.569773 0.805200 0.321518 P\n0.876702 0.432216 0.305605 Se\n0.376702 0.567783 0.694396 Se\n0.195737 0.340202 0.008055 Se\n0.695737 0.659798 0.991946 Se\n0.990610 0.916126 0.227516 Se\n0.972059 0.923747 0.765110 Se\n0.695187 0.851580 0.523556 Se\n0.195187 0.148420 0.476444 Se\n0.872304 0.429732 0.678514 Se\n0.472060 0.076253 0.234890 Se\n0.490610 0.083873 0.772485 Se\n0.372304 0.570268 0.321486 Se\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.220085941889919,
"density_atomic": 0.03647509691563736,
"volume": 548.3193107411795,
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"formula_full": "Tl2 Sb2 P4 Se12",
"formula_reduced": "TlSb(PSe3)2",
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"spacegroup": 4
},
{
"id": "jvasp-117293",
"created_at": "2022-09-04T14:38:26.218826Z",
"updated_at": "2022-09-04T14:38:26.218854Z",
"structure_string": "Ni12 O14\n1.0\n5.009598 -0.010419 -0.519315\n-1.693125 5.547972 0.028095\n0.039872 0.036733 8.783979\nNi O\n12 14\ndirect\n0.855352 0.212855 0.712350 Ni\n0.991031 0.494073 0.993886 Ni\n0.010177 0.006750 0.996343 Ni\n0.151827 0.791640 0.291831 Ni\n0.299187 0.576161 0.574625 Ni\n0.287505 0.072858 0.573366 Ni\n0.132680 0.278963 0.289371 Ni\n0.571429 0.142857 0.142857 Ni\n0.425187 0.852734 0.860327 Ni\n0.717671 0.432979 0.425389 Ni\n0.843672 0.709553 0.711090 Ni\n0.571430 0.642857 0.142858 Ni\n0.409354 0.119571 0.354262 O\n0.271231 0.315551 0.084080 O\n0.105747 0.543721 0.783581 O\n0.113301 0.007594 0.778238 O\n0.412871 0.586668 0.341262 O\n0.561759 0.876988 0.659659 O\n0.037111 0.741992 0.502134 O\n0.871628 0.970162 0.201635 O\n0.863728 0.458758 0.217883 O\n0.729987 0.699044 0.944454 O\n0.733503 0.166142 0.931453 O\n0.279130 0.826955 0.067833 O\n0.581099 0.408724 0.626056 O\n0.029556 0.278120 0.507476 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 6.314484208133781,
"density_atomic": 0.10650450551714268,
"volume": 244.12112777534196,
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"formula_full": "Ni12 O14",
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"formula_anonymous": "A6B7",
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"spacegroup": 2
},
{
"id": "jvasp-112279",
"created_at": "2022-09-04T14:38:26.217049Z",
"updated_at": "2022-09-04T14:38:26.217083Z",
"structure_string": "Li8 Mn6 O14\n1.0\n4.838036 0.014506 1.205296\n1.134024 6.745360 0.811577\n-0.008598 0.009997 7.603250\nLi Mn O\n8 6 14\ndirect\n0.707826 0.060323 0.568821 Li\n0.837607 0.762665 0.285505 Li\n0.577770 0.354997 0.849204 Li\n0.422229 0.645004 0.150797 Li\n0.292174 0.939678 0.431180 Li\n0.162392 0.237336 0.714496 Li\n-0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.646834 0.235364 0.222392 Mn\n0.353165 0.764637 0.777609 Mn\n0.783047 0.925514 0.927492 Mn\n0.073228 0.370852 0.359188 Mn\n0.926771 0.629149 0.640813 Mn\n0.216953 0.074487 0.072509 Mn\n0.392177 0.220052 0.450472 O\n0.531878 0.926741 0.164189 O\n0.668514 0.639742 0.873127 O\n0.975168 0.103440 0.317371 O\n0.845513 0.378961 0.599076 O\n0.900076 0.211662 0.981283 O\n0.024831 0.896561 0.682630 O\n0.331485 0.360259 0.126874 O\n0.468122 0.073260 0.835812 O\n0.773635 0.491580 0.255632 O\n0.607823 0.779949 0.549529 O\n0.226364 0.508421 0.744369 O\n0.154487 0.621040 0.400925 O\n0.099924 0.788339 0.018718 O\n",
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"elements": [
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],
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"density_atomic": 0.11288236140089938,
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"formula_full": "Li8 Mn6 O14",
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{
"id": "jvasp-117344",
"created_at": "2022-09-04T14:38:26.216981Z",
"updated_at": "2022-09-04T14:38:26.216998Z",
"structure_string": "K12 Sb4 S12\n1.0\n9.408350 -0.000000 0.000000\n0.000000 9.408350 0.000000\n-0.000000 -0.000000 9.408350\nK Sb S\n12 4 12\ndirect\n0.439132 0.939132 0.560868 K\n0.939132 0.560868 0.439132 K\n0.560868 0.439132 0.939132 K\n0.060868 0.060868 0.060868 K\n0.931594 0.431594 0.068406 K\n0.431594 0.068406 0.931594 K\n0.068406 0.931594 0.431594 K\n0.568406 0.568406 0.568406 K\n0.677956 0.177956 0.322044 K\n0.177956 0.322044 0.677956 K\n0.322044 0.677956 0.177956 K\n0.822044 0.822044 0.822044 K\n0.281612 0.281612 0.281612 Sb\n0.781612 0.218388 0.718388 Sb\n0.718388 0.781612 0.218388 Sb\n0.218388 0.718388 0.781612 Sb\n0.146494 0.969685 0.752368 S\n0.247632 0.646494 0.530315 S\n0.469685 0.747632 0.853506 S\n0.646494 0.530315 0.247632 S\n0.747632 0.853506 0.469685 S\n0.969685 0.752368 0.146494 S\n0.853506 0.469685 0.747632 S\n0.752368 0.146494 0.969685 S\n0.530315 0.247632 0.646494 S\n0.353506 0.030315 0.252368 S\n0.252368 0.353506 0.030315 S\n0.030315 0.252368 0.353506 S\n",
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{
"id": "jvasp-117383",
"created_at": "2022-09-04T14:38:26.212987Z",
"updated_at": "2022-09-04T14:38:26.213013Z",
"structure_string": "Ho6 Ag1 Ge2 S14\n1.0\n9.766065 -0.000000 0.000000\n-4.883033 8.457661 0.000000\n-0.000000 -0.000000 5.810203\nHo Ag Ge S\n6 1 2 14\ndirect\n0.690409 0.885528 0.744382 Ho\n0.195120 0.309592 0.744382 Ho\n0.114473 0.804881 0.744382 Ho\n0.975421 0.446134 0.243173 Ho\n0.470715 0.024580 0.243173 Ho\n0.553866 0.529285 0.243173 Ho\n0.333334 0.666667 0.454480 Ag\n0.666667 0.333333 0.818375 Ge\n0.000000 0.000000 0.324562 Ge\n0.427627 0.241185 0.982610 S\n0.758815 0.186441 0.982610 S\n0.813560 0.572373 0.982610 S\n0.239100 0.092616 0.487762 S\n0.907385 0.146485 0.487762 S\n0.853516 0.760900 0.487762 S\n0.173724 0.769301 0.201763 S\n0.438848 0.929231 0.697527 S\n0.070769 0.509616 0.697527 S\n0.666667 0.333333 0.437917 S\n0.230700 0.404423 0.201763 S\n0.595577 0.826276 0.201763 S\n0.490384 0.561153 0.697527 S\n0.000000 0.000000 0.943561 S\n",
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],
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},
{
"id": "jvasp-112364",
"created_at": "2022-09-04T14:38:26.211375Z",
"updated_at": "2022-09-04T14:38:26.211409Z",
"structure_string": "Ho1 Al6 Fe6\n1.0\n6.429777 -0.003982 -1.053501\n-1.609413 4.301911 -4.621176\n0.000266 0.003982 6.515512\nHo Al Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Ho\n0.346103 0.346103 0.000000 Al\n0.653898 0.653897 0.000000 Al\n0.662675 0.000000 0.662674 Al\n0.337327 0.000000 0.337326 Al\n0.808858 0.308857 0.500000 Al\n0.191144 0.691143 0.499999 Al\n0.500000 0.000000 0.000000 Fe\n0.500001 0.500000 0.500000 Fe\n0.000000 -0.000000 0.500000 Fe\n0.000000 0.500000 -0.000000 Fe\n0.240244 0.500000 0.740242 Fe\n0.759758 0.500000 0.259757 Fe\n",
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],
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"volume": 180.30572545757593,
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"spacegroup": 71
},
{
"id": "jvasp-112267",
"created_at": "2022-09-04T14:38:26.204777Z",
"updated_at": "2022-09-04T14:38:26.204807Z",
"structure_string": "Pr9 Ga4\n1.0\n8.947869 -0.028694 -0.753400\n-7.563902 4.780436 -0.753400\n0.008357 0.028694 8.979526\nPr Ga\n9 4\ndirect\n0.500001 0.500001 0.000000 Pr\n0.593463 0.874850 0.468311 Pr\n0.406538 0.125151 0.531689 Pr\n0.125151 0.593462 0.718612 Pr\n0.874850 0.406539 0.281388 Pr\n0.890419 0.812802 0.703220 Pr\n0.109582 0.187199 0.296781 Pr\n0.187200 0.890419 0.077617 Pr\n0.812802 0.109582 0.922383 Pr\n0.730689 0.612364 0.343050 Ga\n0.269313 0.387636 0.656950 Ga\n0.387637 0.730688 0.118324 Ga\n0.612364 0.269312 0.881676 Ga\n",
"nsites": 13,
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],
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"formula_full": "Pr9 Ga4",
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}
]
}