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{
"id": "jvasp-119597",
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"structure_string": "Si2 Hg4 O4 F12\n1.0\n7.374745 0.000000 0.000000\n-0.000000 4.370241 2.328751\n-0.000000 0.549107 9.199310\nSi Hg O F\n2 4 4 12\ndirect\n0.000000 0.000000 0.500000 Si\n0.500000 -0.000000 -0.000000 Si\n0.498565 0.812052 0.687110 Hg\n-0.001434 0.187949 0.812890 Hg\n0.501434 0.187948 0.312890 Hg\n0.001434 0.812052 0.187110 Hg\n0.056341 0.603850 -0.000644 O\n0.556341 0.396150 0.500644 O\n0.943658 0.396150 0.000644 O\n0.443659 0.603850 0.499356 O\n0.355943 0.030803 0.844237 F\n0.855943 0.969198 0.655763 F\n0.360690 0.715676 0.155121 F\n0.860690 0.284324 0.344879 F\n0.639309 0.284324 0.844879 F\n0.622335 0.716284 0.993234 F\n0.877664 0.716284 0.493234 F\n0.377664 0.283716 0.006766 F\n0.122335 0.283717 0.506766 F\n0.144056 0.030803 0.344237 F\n0.139310 0.715677 0.655120 F\n0.644056 0.969197 0.155763 F\n",
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{
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"structure_string": "Li2 Mn2 P4 O14\n1.0\n4.790584 -0.131475 -0.290517\n-1.811595 6.407262 -0.310643\n0.034837 -0.003621 8.033863\nLi Mn P O\n2 2 4 14\ndirect\n0.436778 0.522841 0.931233 Li\n0.060875 0.972962 0.441364 Li\n0.508541 0.500922 0.497709 Mn\n0.009818 0.007000 -0.000850 Mn\n0.564798 0.160435 0.763169 P\n0.125446 0.739863 0.695132 P\n0.890853 0.269392 0.300002 P\n0.450120 0.841815 0.230006 P\n0.192662 0.933315 0.201839 O\n0.696248 0.411462 0.316415 O\n0.359710 0.671967 0.352626 O\n0.700852 0.029273 0.338966 O\n0.141664 0.286460 0.434150 O\n0.879218 0.715568 0.557907 O\n0.815656 0.069895 0.803487 O\n0.660505 0.335648 0.645431 O\n0.319459 0.592782 0.687437 O\n0.977862 0.259749 0.119949 O\n0.038148 0.751732 0.874743 O\n0.416251 0.219583 0.912161 O\n0.322717 0.972142 0.648499 O\n0.580733 0.785874 0.073765 O\n",
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{
"id": "jvasp-116651",
"created_at": "2022-09-04T14:38:52.762509Z",
"updated_at": "2022-09-04T14:38:52.762543Z",
"structure_string": "Sr3 Y2 Fe1 Cu3 Bi1 O12\n1.0\n5.197146 0.000000 1.404768\n-0.000000 5.382775 0.000000\n0.004099 -0.000000 10.301022\nSr Y Fe Cu Bi O\n3 2 1 3 1 12\ndirect\n0.178210 0.000000 0.643580 Sr\n0.821520 0.000000 0.356960 Sr\n0.322143 0.500000 0.355716 Sr\n0.503866 0.500000 0.992270 Y\n0.001070 0.000000 0.997861 Y\n0.406013 0.000000 0.187974 Fe\n0.585804 0.000000 0.828393 Cu\n0.085472 0.500000 0.829058 Cu\n0.916372 0.500000 0.167256 Cu\n0.689601 0.500000 0.620801 Bi\n0.699569 0.000000 0.600863 O\n0.199846 0.500000 0.600308 O\n0.181992 0.755647 0.148497 O\n0.669511 0.244353 0.148497 O\n0.669511 0.755647 0.148497 O\n0.318206 0.247912 0.859244 O\n0.318206 0.752088 0.859244 O\n0.822551 0.247912 0.859244 O\n0.822551 0.752088 0.859244 O\n0.308715 0.000000 0.382571 O\n0.181992 0.244353 0.148497 O\n0.797289 0.500000 0.405422 O\n",
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{
"id": "jvasp-119550",
"created_at": "2022-09-04T14:38:51.334850Z",
"updated_at": "2022-09-04T14:38:51.334878Z",
"structure_string": "Li4 V2 C4 O12\n1.0\n4.975093 -0.043298 -1.524932\n-2.455224 5.610883 0.721330\n-0.077006 0.067218 8.691316\nLi V C O\n4 2 4 12\ndirect\n0.209997 0.466147 0.162464 Li\n0.798500 0.966208 0.337783 Li\n0.499620 0.045433 0.662341 Li\n0.588216 0.545606 0.837709 Li\n0.864096 0.506201 0.500225 V\n0.113826 0.005781 0.000207 V\n0.844337 0.604823 0.202396 C\n0.392146 0.104965 0.298143 C\n-0.004462 0.907098 0.702422 C\n0.042854 0.406891 0.798159 C\n0.784333 0.904694 0.755202 O\n0.965443 0.866035 0.554304 O\n0.246923 0.950932 0.809953 O\n0.187150 0.450692 0.691225 O\n0.551304 0.146433 0.446384 O\n0.492486 0.061280 0.191127 O\n0.129921 0.106798 0.244665 O\n0.855103 0.645882 0.054238 O\n0.051978 0.561078 0.309863 O\n0.160216 0.365281 0.946424 O\n0.635609 0.607140 0.255291 O\n0.778800 0.405060 0.744565 O\n",
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{
"id": "jvasp-119122",
"created_at": "2022-09-04T14:38:51.164954Z",
"updated_at": "2022-09-04T14:38:51.164980Z",
"structure_string": "Y3 Sn4 Bi1 O14\n1.0\n6.449330 -0.000156 3.690000\n2.139972 6.083944 3.690000\n-0.000220 -0.000156 7.430340\nY Sn Bi O\n3 4 1 14\ndirect\n0.000000 0.499999 0.500000 Y\n0.500000 0.499999 0.000000 Y\n0.500000 -0.000001 0.500000 Y\n0.000000 0.000000 0.000000 Sn\n0.500000 -0.000000 0.000000 Sn\n0.000000 -0.000000 0.500000 Sn\n-0.000000 0.500000 0.000000 Sn\n0.500000 0.499999 0.500000 Bi\n0.087905 0.087905 0.662472 O\n0.662621 0.662620 0.081447 O\n0.662472 0.087905 0.087905 O\n0.081447 0.662620 0.662621 O\n0.337380 0.918552 0.337380 O\n0.912095 0.337527 0.912095 O\n0.918553 0.337379 0.337380 O\n0.337380 0.337379 0.918553 O\n0.337529 0.912093 0.912095 O\n0.087905 0.662471 0.087905 O\n0.629873 0.629871 0.629873 O\n0.370128 0.370127 0.370128 O\n0.912095 0.912093 0.337529 O\n0.662621 0.081446 0.662621 O\n",
"nsites": 22,
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{
"id": "jvasp-116497",
"created_at": "2022-09-04T14:38:50.920367Z",
"updated_at": "2022-09-04T14:38:50.920390Z",
"structure_string": "Tl6 Si2 F14\n1.0\n7.836183 0.004621 0.000000\n-3.922529 6.783771 0.000000\n-0.000000 -0.000000 6.905707\nTl Si F\n6 2 14\ndirect\n0.163772 0.836228 0.770154 Tl\n0.672669 0.836246 0.770205 Tl\n0.836246 0.672670 0.270205 Tl\n0.163753 0.327330 0.770205 Tl\n0.327330 0.163753 0.270205 Tl\n0.836228 0.163772 0.270154 Tl\n0.333294 0.666706 0.235803 Si\n0.666705 0.333294 0.735804 Si\n0.562964 0.125960 0.591994 F\n0.770565 0.229434 0.877887 F\n0.562976 0.437024 0.592162 F\n0.459118 0.229430 0.878077 F\n0.874040 0.437036 0.591994 F\n0.770569 0.540881 0.878077 F\n0.540881 0.770569 0.378077 F\n0.229430 0.459118 0.378077 F\n0.000023 -0.000023 0.030119 F\n0.437036 0.874040 0.091993 F\n0.125959 0.562964 0.091993 F\n-0.000023 0.000023 0.530119 F\n0.437023 0.562976 0.092162 F\n0.229434 0.770566 0.377887 F\n",
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{
"id": "jvasp-119045",
"created_at": "2022-09-04T14:38:51.445794Z",
"updated_at": "2022-09-04T14:38:51.445814Z",
"structure_string": "Zr6 Fe1 Cl15\n1.0\n8.336808 -0.000000 -2.947507\n-4.168404 7.219888 -2.947507\n-0.000000 -0.000000 8.842520\nZr Fe Cl\n6 1 15\ndirect\n0.759315 0.759314 -0.000000 Zr\n0.240686 0.000000 0.240686 Zr\n0.000000 0.240686 0.240686 Zr\n0.240686 0.240686 -0.000000 Zr\n0.759314 0.000000 0.759314 Zr\n0.000000 0.759314 0.759314 Zr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 -0.000000 Cl\n0.500143 0.750072 0.750071 Cl\n0.750072 0.500142 0.750071 Cl\n0.750072 0.750072 0.500142 Cl\n0.499858 0.249928 0.249928 Cl\n0.249928 0.000000 0.750072 Cl\n0.750072 0.249928 -0.000000 Cl\n0.000000 0.249928 0.750072 Cl\n0.249929 0.499858 0.249928 Cl\n0.500000 0.000000 0.500000 Cl\n0.000000 0.750072 0.249928 Cl\n0.750072 0.000000 0.249928 Cl\n0.249929 0.249928 0.499858 Cl\n0.249929 0.750072 -0.000000 Cl\n0.000000 0.500000 0.500000 Cl\n",
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{
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"created_at": "2022-09-04T14:38:51.121881Z",
"updated_at": "2022-09-04T14:38:51.121916Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.149711 0.001980 0.089847\n2.450512 4.529182 -0.090201\n0.084727 -0.141665 10.405046\nLi Mn B O\n2 4 4 12\ndirect\n0.513683 0.545527 0.255792 Li\n0.454439 0.486345 0.755814 Li\n0.951774 0.714963 0.625534 Mn\n0.015749 0.317169 0.386456 Mn\n0.285048 0.048222 0.125531 Mn\n0.682829 0.984259 0.886460 Mn\n0.004435 0.361461 0.877227 B\n0.638535 0.995560 0.377221 B\n0.329060 0.036502 0.634659 B\n0.963506 0.670943 0.134658 B\n0.299942 0.791307 0.641093 O\n0.208709 0.700041 0.141080 O\n0.941355 0.438661 0.196091 O\n0.561338 0.058656 0.696093 O\n0.406293 0.973301 0.315801 O\n0.138127 0.281514 0.567311 O\n0.829282 0.750738 0.444725 O\n0.249260 0.170692 0.944724 O\n0.718484 0.861896 0.067321 O\n0.667773 0.240660 0.370575 O\n0.026698 0.593699 0.815808 O\n0.759323 0.332245 0.870590 O\n",
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{
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"created_at": "2022-09-04T14:38:51.745074Z",
"updated_at": "2022-09-04T14:38:51.745099Z",
"structure_string": "Li4 Fe2 B4 O12\n1.0\n4.014286 0.000000 2.317649\n1.338095 9.826797 2.317648\n0.000000 0.000000 4.635298\nLi Fe B O\n4 2 4 12\ndirect\n0.904242 0.287276 0.904242 Li\n0.404241 0.787276 0.404242 Li\n0.595759 0.212724 0.595759 Li\n0.095758 0.712724 0.095759 Li\n0.500000 0.500000 0.500001 Fe\n0.000000 0.000000 0.000000 Fe\n0.202504 0.392486 0.202505 B\n0.702504 0.892487 0.702506 B\n0.297496 0.107514 0.297496 B\n0.797496 0.607514 0.797496 B\n0.740739 0.884969 0.984227 O\n0.240739 0.384969 0.484226 O\n0.984226 0.884969 0.390067 O\n0.484226 0.384969 0.890067 O\n0.515774 0.615031 0.109934 O\n0.890067 0.384969 0.240739 O\n0.759261 0.615031 0.515775 O\n0.259261 0.115031 0.015774 O\n0.390066 0.884969 0.740740 O\n0.609934 0.115031 0.259261 O\n0.015774 0.115031 0.609934 O\n0.109933 0.615031 0.759262 O\n",
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{
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"created_at": "2022-09-04T14:37:06.471777Z",
"updated_at": "2022-09-04T14:37:06.471801Z",
"structure_string": "Tb6 Sb2 O14\n1.0\n5.297648 3.742996 0.000000\n-5.297648 3.742996 0.000000\n0.000000 0.000000 7.540564\nTb Sb O\n6 2 14\ndirect\n0.000077 0.467655 0.500020 Tb\n0.532346 -0.000076 0.499980 Tb\n0.500031 0.500031 0.750000 Tb\n0.499970 0.499970 0.250000 Tb\n-0.000076 0.532346 0.000020 Tb\n0.467655 0.000077 -0.000020 Tb\n0.000006 0.000006 0.250000 Sb\n-0.000006 -0.000006 0.750000 Sb\n0.321761 0.072871 0.279959 O\n0.927130 0.678240 0.720040 O\n0.630172 0.369829 0.000000 O\n0.927182 0.678277 0.279997 O\n0.321724 0.072819 0.720002 O\n0.072819 0.321724 0.779997 O\n0.072871 0.321761 0.220040 O\n0.369829 0.630172 0.500000 O\n0.678240 0.927130 0.779959 O\n0.636470 0.363532 0.500000 O\n0.363532 0.636470 0.000000 O\n0.070006 0.929995 0.000000 O\n0.678277 0.927182 0.220002 O\n0.929995 0.070006 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:37:05.678574Z",
"updated_at": "2022-09-04T14:37:05.678604Z",
"structure_string": "Sr6 Ni2 Ir2 O12\n1.0\n6.696320 0.028220 -0.202586\n-0.209659 6.693097 -0.202586\n0.027235 0.028220 6.699329\nSr Ni Ir O\n6 2 2 12\ndirect\n0.385941 0.114059 0.750000 Sr\n0.885941 0.250001 0.614059 Sr\n0.249999 0.614059 0.885940 Sr\n0.114058 0.750000 0.385941 Sr\n0.614057 0.885942 0.249999 Sr\n0.749999 0.385941 0.114058 Sr\n0.250000 0.249999 0.250000 Ni\n0.750000 0.750000 0.749999 Ni\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.499999 Ir\n0.093339 0.287225 0.963060 O\n0.787224 0.593340 0.463060 O\n0.536938 0.212775 0.406660 O\n0.406660 0.536940 0.212776 O\n0.212776 0.406661 0.536939 O\n0.712776 0.036940 0.906661 O\n0.906661 0.712777 0.036938 O\n0.036939 0.906662 0.712775 O\n0.463060 0.787224 0.593339 O\n0.593338 0.463060 0.787224 O\n0.963060 0.093339 0.287223 O\n0.287223 0.963061 0.093338 O\n",
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{
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"created_at": "2022-09-04T14:37:31.331125Z",
"updated_at": "2022-09-04T14:37:31.331144Z",
"structure_string": "Sr6 Zn2 Rh2 O12\n1.0\n6.699790 0.020373 -0.238839\n-0.248230 6.695221 -0.238839\n0.019572 0.020373 6.704016\nSr Zn Rh O\n6 2 2 12\ndirect\n0.884693 0.249999 0.615307 Sr\n0.384693 0.115306 0.750000 Sr\n0.750000 0.384693 0.115307 Sr\n0.115307 0.750000 0.384693 Sr\n0.615307 0.884693 0.250000 Sr\n0.250000 0.615306 0.884693 Sr\n0.750000 0.749999 0.750000 Zn\n0.250000 0.250000 0.250000 Zn\n0.500000 0.499999 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.091920 0.285638 0.959059 O\n0.785639 0.591920 0.459058 O\n0.540942 0.214361 0.408080 O\n0.408079 0.540941 0.214361 O\n0.214361 0.408079 0.540942 O\n0.714361 0.040941 0.908080 O\n0.908079 0.714361 0.040942 O\n0.040941 0.908079 0.714361 O\n0.459058 0.785638 0.591921 O\n0.591920 0.459058 0.785639 O\n0.959058 0.091920 0.285639 O\n0.285639 0.959058 0.091920 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Zn",
"Rh",
"O"
],
"chemical_system": "O-Rh-Sr-Zn",
"density": 5.820047734243061,
"density_atomic": 0.07313389522715938,
"volume": 300.8181080970232,
"volume_molar": 8.234404500532587,
"formula_full": "Sr6 Zn2 Rh2 O12",
"formula_reduced": "Sr3ZnRhO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.341675757272727,
"spacegroup": 167
}
]
}