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{
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{
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{
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"structure_string": "K4 Ga4 Cl16\n1.0\n7.280057 0.197054 0.000000\n-0.285398 9.551631 0.000000\n0.000000 0.000000 9.693759\nK Ga Cl\n4 4 16\ndirect\n0.319417 0.250676 0.750778 K\n0.180583 0.249324 0.250778 K\n0.680583 0.749323 0.249222 K\n0.819418 0.750676 0.749222 K\n0.749976 0.183406 0.000791 Ga\n0.250024 0.816593 0.999209 Ga\n0.249976 0.683406 0.499209 Ga\n0.750025 0.316593 0.500791 Ga\n0.833027 0.053593 0.178505 Cl\n0.666973 0.446406 0.678505 Cl\n0.166973 0.946406 0.821495 Cl\n0.333027 0.553593 0.321495 Cl\n0.333921 0.946286 0.176991 Cl\n0.989019 0.181623 0.545315 Cl\n0.510981 0.318376 0.045315 Cl\n0.009748 0.681849 0.043595 Cl\n0.490251 0.818150 0.543595 Cl\n-0.009749 0.318151 -0.043595 Cl\n0.509749 0.181849 0.456405 Cl\n0.833921 0.446286 0.323009 Cl\n0.666079 0.053714 0.823009 Cl\n0.166079 0.553714 0.676991 Cl\n0.489019 0.681623 0.954685 Cl\n0.010981 0.818376 0.454685 Cl\n",
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{
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"updated_at": "2022-09-04T14:38:10.777114Z",
"structure_string": "Zn2 Cu1 Rh1\n1.0\n-8.289637 -0.000000 -4.786025\n-8.452063 -0.087956 5.067354\n-5.539104 8.151136 0.021960\nZn Cu Rh\n2 1 1\ndirect\n0.753350 -0.000000 -0.000000 Zn\n0.246651 -0.000000 -0.000000 Zn\n0.000000 0.000000 0.000000 Cu\n0.500000 -0.000000 -0.000000 Rh\n",
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{
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"structure_string": "Tl8 Te4 S12\n1.0\n6.055221 -0.000000 0.000000\n-0.000000 8.216608 0.000000\n0.000000 0.000000 13.556160\nTl Te S\n8 4 12\ndirect\n0.305339 0.825187 0.578931 Tl\n0.194661 0.325187 0.921069 Tl\n0.694661 0.174813 0.078931 Tl\n0.694661 0.174813 0.421069 Tl\n0.305339 0.825187 0.921069 Tl\n0.805339 0.674813 0.078931 Tl\n0.194661 0.325187 0.578931 Tl\n0.805339 0.674813 0.421069 Tl\n0.264286 0.890524 0.250000 Te\n0.235714 0.390524 0.250000 Te\n0.764286 0.609476 0.750000 Te\n0.735714 0.109476 0.750000 Te\n0.821926 0.938800 0.890944 S\n0.160886 0.576676 0.750000 S\n0.660886 0.923324 0.250000 S\n0.339114 0.076676 0.750000 S\n0.321926 0.561200 0.390944 S\n0.678074 0.438800 0.890944 S\n0.178074 0.061200 0.109056 S\n0.178074 0.061200 0.390944 S\n0.678074 0.438800 0.609056 S\n0.321926 0.561200 0.109056 S\n0.839113 0.423324 0.250000 S\n0.821926 0.938800 0.609056 S\n",
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{
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"structure_string": "Na12 V4 S12 O4\n1.0\n5.905700 -0.000000 0.000000\n0.000000 9.640331 0.000000\n0.000000 0.000000 11.844491\nNa V S O\n12 4 12 4\ndirect\n0.249080 0.456039 0.130276 Na\n0.233980 0.750000 0.369614 Na\n0.250920 0.956039 0.630276 Na\n0.749081 0.043961 0.369723 Na\n0.266020 0.250000 0.869614 Na\n0.249080 0.043961 0.130276 Na\n0.250920 0.543961 0.630276 Na\n0.733980 0.750000 0.130386 Na\n0.749081 0.456039 0.369723 Na\n0.750920 0.956039 0.869723 Na\n0.766020 0.250000 0.630386 Na\n0.750920 0.543961 0.869723 Na\n0.655802 0.750000 0.547078 V\n0.844198 0.250000 0.047079 V\n0.344198 0.250000 0.452921 V\n0.155802 0.750000 0.952921 V\n0.749879 0.750000 0.367852 S\n0.272242 0.559167 0.873893 S\n0.272242 0.940832 0.873893 S\n0.772242 0.940832 0.626107 S\n0.727758 0.059168 0.126107 S\n0.772242 0.559167 0.626107 S\n0.750122 0.250000 0.867851 S\n0.227758 0.440832 0.373893 S\n0.250122 0.250000 0.632149 S\n0.227758 0.059168 0.373893 S\n0.249879 0.750000 0.132148 S\n0.727758 0.440832 0.126107 S\n0.870130 0.750000 0.947223 O\n0.629870 0.250000 0.447223 O\n0.370130 0.750000 0.552777 O\n0.129870 0.250000 0.052777 O\n",
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{
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"structure_string": "Na4 Sr8 Al4 P12\n1.0\n7.882514 -0.067511 1.909175\n2.714393 7.400719 1.909175\n0.040711 0.028173 11.534046\nNa Sr Al P\n4 8 4 12\ndirect\n0.695802 0.304198 0.000000 Na\n0.353024 0.353025 0.235480 Na\n0.646975 0.646975 0.764522 Na\n0.304197 0.695802 0.000000 Na\n0.192967 0.748208 0.685844 Sr\n0.807032 0.251792 0.314157 Sr\n0.748208 0.192967 0.685844 Sr\n-0.000000 0.500000 0.500000 Sr\n0.251791 0.807032 0.314157 Sr\n0.500000 0.000000 0.000000 Sr\n-0.000000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.302975 0.302975 0.731379 Al\n0.909800 0.909802 0.117465 Al\n0.090199 0.090198 0.882537 Al\n0.697024 0.697025 0.268622 Al\n0.611314 0.021807 0.228450 P\n0.589457 0.589458 0.137541 P\n0.388685 0.978193 0.771551 P\n0.088691 0.088691 0.486536 P\n0.587495 0.587496 0.489728 P\n0.909302 0.909302 0.904615 P\n0.090697 0.090698 0.095386 P\n0.410542 0.410542 0.862461 P\n0.021806 0.611315 0.228450 P\n0.911308 0.911309 0.513465 P\n0.978193 0.388685 0.771551 P\n0.412504 0.412504 0.510273 P\n",
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{
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"structure_string": "Na12 Mg4 C8 S2 O32\n1.0\n8.522503 -0.000000 4.920470\n2.840835 8.035093 4.920470\n-0.000000 -0.000000 9.840938\nNa Mg C S O\n12 4 8 2 32\ndirect\n0.907484 0.342515 0.342516 Na\n0.092515 0.657484 0.092516 Na\n0.092515 0.092515 0.657485 Na\n0.657484 0.657484 0.092516 Na\n0.657484 0.092515 0.657485 Na\n0.092515 0.657484 0.657485 Na\n0.342515 0.907484 0.907485 Na\n0.907484 0.342515 0.907485 Na\n0.657484 0.092515 0.092516 Na\n0.342515 0.907484 0.342516 Na\n0.342515 0.342515 0.907485 Na\n0.907484 0.907484 0.342516 Na\n0.500000 0.500000 0.500000 Mg\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.718052 0.345843 0.718053 C\n0.345842 0.718052 0.718053 C\n0.718052 0.718052 0.718053 C\n0.281947 0.654157 0.281948 C\n0.281947 0.281947 0.654158 C\n0.654157 0.281947 0.281948 C\n0.281947 0.281947 0.281948 C\n0.718052 0.718052 0.345843 C\n0.874999 0.875000 0.875001 S\n0.125000 0.125000 0.125000 S\n0.309386 0.396917 0.138115 O\n0.936912 0.936912 0.689263 O\n0.063087 0.310737 0.063088 O\n0.063087 0.063087 0.310738 O\n0.936912 0.936912 0.936913 O\n0.689262 0.936912 0.936913 O\n0.936912 0.689262 0.936913 O\n0.310737 0.063087 0.063088 O\n0.063087 0.063087 0.063088 O\n0.603082 0.690613 0.344420 O\n0.344419 0.861885 0.603083 O\n0.861885 0.344419 0.690614 O\n0.690613 0.344419 0.603083 O\n0.690613 0.861885 0.344420 O\n0.861885 0.603082 0.344420 O\n0.344419 0.603082 0.690614 O\n0.603082 0.344419 0.861885 O\n0.861884 0.690613 0.603083 O\n0.690613 0.603082 0.861886 O\n0.396917 0.309386 0.655581 O\n0.655581 0.138115 0.396918 O\n0.138115 0.655581 0.309387 O\n0.309386 0.655581 0.396918 O\n0.309386 0.138115 0.655581 O\n0.138115 0.396917 0.655581 O\n0.655581 0.396917 0.309387 O\n0.396917 0.655581 0.138115 O\n0.655581 0.309386 0.138115 O\n0.344419 0.690613 0.861886 O\n0.138115 0.309386 0.396918 O\n0.603082 0.861885 0.690614 O\n0.396917 0.138115 0.309387 O\n",
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"created_at": "2022-09-04T14:38:31.231827Z",
"updated_at": "2022-09-04T14:38:31.231844Z",
"structure_string": "Ca8 Sn4 S16\n1.0\n6.837899 0.000000 0.000000\n0.000000 7.388111 0.000000\n0.000000 0.000000 13.324179\nCa Sn S\n8 4 16\ndirect\n0.492931 0.897648 0.855655 Ca\n0.992932 0.602352 0.144345 Ca\n0.507069 0.397648 0.644345 Ca\n0.007069 0.102352 0.355655 Ca\n0.507060 0.102350 0.144343 Ca\n0.007060 0.397650 0.855657 Ca\n0.492940 0.602350 0.355657 Ca\n0.992940 0.897650 0.644343 Ca\n-0.000010 -0.000001 -0.000002 Sn\n0.499990 0.500001 0.000002 Sn\n0.000010 0.499999 0.500002 Sn\n0.500010 0.000001 0.499998 Sn\n0.875033 0.542400 0.674873 S\n0.375033 0.957600 0.325127 S\n0.875026 0.957603 0.174874 S\n0.375026 0.542397 0.825126 S\n0.124974 0.457603 0.325126 S\n0.624974 0.042397 0.674874 S\n0.814244 0.694577 0.944902 S\n0.814255 0.805423 0.444901 S\n0.185756 0.194577 0.555098 S\n0.685756 0.305422 0.444902 S\n0.185745 0.305423 0.055099 S\n0.685745 0.194577 0.944901 S\n0.624967 0.457600 0.174873 S\n0.314255 0.694577 0.555099 S\n0.314244 0.805422 0.055098 S\n0.124967 0.042400 0.825127 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.2279559546295724,
"density_atomic": 0.0415969491657773,
"volume": 673.1262883826153,
"volume_molar": 14.477361635344508,
"formula_full": "Ca8 Sn4 S16",
"formula_reduced": "Ca2SnS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.9527946485714286,
"spacegroup": 61
},
{
"id": "jvasp-98992",
"created_at": "2022-09-04T14:36:01.390848Z",
"updated_at": "2022-09-04T14:36:01.390869Z",
"structure_string": "Ca10 Sn4 As12\n1.0\n4.166500 0.000000 0.000000\n0.000000 12.043422 0.000000\n0.000000 0.000000 13.412027\nCa Sn As\n10 4 12\ndirect\n0.000000 0.624471 0.744358 Ca\n0.000000 0.375529 0.255642 Ca\n0.000000 0.124471 0.755643 Ca\n0.000000 0.875529 0.244358 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.866139 0.564999 Ca\n0.000000 0.133861 0.435001 Ca\n0.000000 0.366139 0.935001 Ca\n0.000000 0.633860 0.064999 Ca\n0.500000 0.208758 0.109551 Sn\n0.500000 0.291241 0.609551 Sn\n0.500000 0.708758 0.390449 Sn\n0.500000 0.791241 0.890449 Sn\n0.000000 0.620969 0.293536 As\n0.500000 0.834807 0.083946 As\n0.500000 0.165193 0.916054 As\n0.500000 0.334807 0.416054 As\n0.500000 0.665193 0.583947 As\n0.500000 0.571994 0.898395 As\n0.500000 0.428006 0.101605 As\n0.500000 0.071994 0.601605 As\n0.500000 0.928006 0.398395 As\n0.000000 0.120969 0.206464 As\n0.000000 0.379031 0.706464 As\n0.000000 0.879031 0.793536 As\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"As"
],
"chemical_system": "As-Ca-Sn",
"density": 4.378781224485312,
"density_atomic": 0.03863292923055732,
"volume": 673.0009998681356,
"volume_molar": 15.588102895487134,
"formula_full": "Ca10 Sn4 As12",
"formula_reduced": "Ca5(SnAs3)2",
"formula_anonymous": "A2B5C6",
"energy_above_hull": 1.114978923076923,
"spacegroup": 55
}
]
}