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{
"id": "jvasp-99918",
"created_at": "2022-09-04T14:36:42.402306Z",
"updated_at": "2022-09-04T14:36:42.402325Z",
"structure_string": "Tl1 Bi1 Pb1 S3\n1.0\n5.462767 -0.010751 -5.196325\n-0.502743 3.945104 -6.405243\n0.017835 0.010751 7.539450\nTl Bi Pb S\n1 1 1 3\ndirect\n0.007114 0.007114 -0.000000 Tl\n0.337047 0.337047 -0.000000 Bi\n0.668077 0.668075 -0.000000 Pb\n0.482074 0.982072 0.500000 S\n0.188313 0.688311 0.500000 S\n0.817379 0.317378 0.500000 S\n",
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{
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"structure_string": "Li4 V4 O4 F12\n1.0\n5.995988 -0.000000 0.000000\n0.000000 5.995988 0.000000\n0.000000 0.000000 8.124287\nLi V O F\n4 4 4 12\ndirect\n0.245736 0.253912 0.385882 Li\n0.253912 0.754265 0.135882 Li\n0.746089 0.245736 0.635882 Li\n0.754265 0.746089 0.885882 Li\n0.014148 0.264445 0.016646 V\n0.264445 0.985853 0.766646 V\n0.735555 0.014148 0.266646 V\n0.985853 0.735555 0.516646 V\n0.776137 0.969333 0.476287 O\n0.969333 0.223863 0.226287 O\n0.030667 0.776137 0.726287 O\n0.223863 0.030667 0.976287 O\n0.787888 0.462961 0.960636 F\n0.015889 0.221196 0.759546 F\n0.212112 0.537039 0.460636 F\n0.220964 0.490726 0.021036 F\n0.221196 0.984112 0.509545 F\n0.462961 0.212112 0.710636 F\n0.490726 0.779036 0.771036 F\n0.509274 0.220964 0.271036 F\n0.537039 0.787888 0.210636 F\n0.778805 0.015889 0.009545 F\n0.779036 0.509274 0.521036 F\n0.984112 0.778805 0.259545 F\n",
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{
"id": "jvasp-26464",
"created_at": "2022-09-04T14:37:57.208662Z",
"updated_at": "2022-09-04T14:37:57.208687Z",
"structure_string": "Sm4 Se4 Cl4 O12\n1.0\n7.123052 -0.000000 0.000000\n0.000000 7.196277 0.000000\n0.000000 0.000000 9.052771\nSm Se Cl O\n4 4 4 12\ndirect\n0.250000 0.109204 0.539297 Sm\n0.750000 0.390796 0.039297 Sm\n0.750000 0.890796 0.460703 Sm\n0.250000 0.609204 0.960703 Sm\n0.750000 0.798802 0.868480 Se\n0.250000 0.701199 0.368480 Se\n0.750000 0.298802 0.631520 Se\n0.250000 0.201199 0.131520 Se\n0.250000 0.458332 0.676983 Cl\n0.750000 0.041669 0.176983 Cl\n0.750000 0.541669 0.323017 Cl\n0.250000 0.958332 0.823017 Cl\n0.425573 0.350010 0.065323 O\n0.425573 0.850011 0.434677 O\n0.574427 0.149990 0.565323 O\n0.250000 0.752370 0.185270 O\n0.750000 0.247631 0.814730 O\n0.574427 0.649990 0.934677 O\n0.925573 0.149990 0.565323 O\n0.074427 0.350010 0.065323 O\n0.750000 0.747631 0.685270 O\n0.925573 0.649990 0.934677 O\n0.074427 0.850011 0.434677 O\n0.250000 0.252370 0.314730 O\n",
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"density": 4.476930205633426,
"density_atomic": 0.05171966705439109,
"volume": 464.0401102110799,
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"formula_full": "Sm4 Se4 Cl4 O12",
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{
"id": "jvasp-28596",
"created_at": "2022-09-04T14:37:51.210207Z",
"updated_at": "2022-09-04T14:37:51.210242Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.292333 0.000000 -0.000000\n-1.646166 2.851489 -0.001116\n-0.000000 -0.015268 32.595315\nMo W Se S\n2 2 6 2\ndirect\n0.333761 0.667524 0.080090 Mo\n0.665837 0.331676 0.275645 Mo\n0.332888 0.665780 0.471509 W\n0.667578 0.335158 0.675673 W\n0.334452 0.668907 0.727614 Se\n0.666879 0.333762 0.028453 Se\n0.665902 0.331804 0.419525 Se\n0.667279 0.334560 0.131779 Se\n0.666494 0.332989 0.523504 Se\n0.334015 0.668035 0.623671 Se\n0.332670 0.665344 0.322735 S\n0.332228 0.664458 0.228552 S\n",
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{
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"created_at": "2022-09-04T14:38:44.210540Z",
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"structure_string": "H2 C2 N2 O6\n1.0\n4.453474 -0.000213 0.002300\n0.000959 4.670905 1.146052\n-0.001197 0.001383 5.519563\nH C N O\n2 2 2 6\ndirect\n0.601462 0.539579 0.286125 H\n0.601460 0.039581 0.786124 H\n0.101439 0.727404 0.259792 C\n0.101437 0.227405 0.759792 C\n0.601463 0.748519 0.174632 N\n0.601461 0.248521 0.674631 N\n0.101528 0.480497 0.242483 O\n0.101526 0.980495 0.742483 O\n0.853911 0.389888 0.769164 O\n0.853913 0.889887 0.269164 O\n0.348848 0.889912 0.269107 O\n0.348846 0.389913 0.769106 O\n",
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"volume": 114.80954714062878,
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"formula_full": "H2 C2 N2 O6",
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"spacegroup": 6
},
{
"id": "jvasp-100667",
"created_at": "2022-09-04T14:36:37.843435Z",
"updated_at": "2022-09-04T14:36:37.843461Z",
"structure_string": "Ag1 Bi1 Pb1 S3\n1.0\n5.263973 -0.007006 -4.689231\n-0.535504 3.868766 -5.868921\n0.006692 0.007006 7.049698\nAg Bi Pb S\n1 1 1 3\ndirect\n0.005322 0.005322 0.000000 Ag\n0.331753 0.331753 0.000000 Bi\n0.668852 0.668852 0.000000 Pb\n0.842153 0.342153 0.500000 S\n0.488543 0.988544 0.500001 S\n0.163377 0.663378 0.500001 S\n",
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},
{
"id": "jvasp-29152",
"created_at": "2022-09-04T14:37:40.985995Z",
"updated_at": "2022-09-04T14:37:40.986014Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.386359 -0.000000 0.000000\n-1.693180 2.932680 -0.000012\n0.000000 -0.000151 36.190690\nTe Mo W Se\n2 2 2 6\ndirect\n0.666659 0.333316 0.416801 Te\n0.666666 0.333331 0.521421 Te\n0.333333 0.666665 0.096399 Mo\n0.666698 0.333395 0.660225 Mo\n0.333328 0.666656 0.469110 W\n0.666645 0.333289 0.277185 W\n0.333311 0.666622 0.323115 Se\n0.333380 0.666759 0.705864 Se\n0.666679 0.333357 0.050754 Se\n0.666653 0.333305 0.142097 Se\n0.333304 0.666611 0.231280 Se\n0.333348 0.666697 0.614497 Se\n",
"nsites": 12,
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],
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{
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"created_at": "2022-09-04T14:36:04.547952Z",
"updated_at": "2022-09-04T14:36:04.547971Z",
"structure_string": "Li4 Mn4 B4 O12\n1.0\n5.197320 0.006479 0.015906\n2.585275 4.508717 -0.015906\n-0.183562 0.316396 10.342163\nLi Mn B O\n4 4 4 12\ndirect\n0.321393 0.652082 0.333174 Li\n0.347919 0.678609 0.833174 Li\n0.652499 0.337241 0.583298 Li\n0.662760 0.347502 0.083298 Li\n0.331098 0.000633 0.115810 Mn\n0.676209 0.007046 0.865644 Mn\n0.992955 0.323792 0.365644 Mn\n-0.000632 0.668903 0.615810 Mn\n0.657159 0.998316 0.374203 B\n0.997370 0.665504 0.124004 B\n0.001685 0.342842 0.874203 B\n0.334496 0.002631 0.624004 B\n0.751252 0.933017 0.084008 O\n0.066984 0.248749 0.584008 O\n0.255564 0.068629 0.902274 O\n0.031030 0.583908 0.834970 O\n0.581278 0.034231 0.652769 O\n0.272992 0.641396 0.138826 O\n0.358605 0.727009 0.638826 O\n0.628687 0.275131 0.389116 O\n0.724870 0.371315 0.889116 O\n0.416094 0.968971 0.334970 O\n0.965770 0.418723 0.152769 O\n0.931372 0.744437 0.402274 O\n",
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],
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{
"id": "jvasp-29467",
"created_at": "2022-09-04T14:37:56.848001Z",
"updated_at": "2022-09-04T14:37:56.848031Z",
"structure_string": "Bi4 Te4 I4 O12\n1.0\n7.100558 0.000000 0.000000\n0.000000 7.809202 -2.012399\n0.000000 0.032756 9.144858\nBi Te I O\n4 4 4 12\ndirect\n0.133426 0.672709 0.405855 Bi\n0.866574 0.327291 0.594146 Bi\n0.633426 0.827291 0.594145 Bi\n0.366574 0.172710 0.405855 Bi\n0.820261 0.993294 0.261175 Te\n0.179739 0.006706 0.738825 Te\n0.679739 0.493295 0.261175 Te\n0.320261 0.506706 0.738825 Te\n0.659710 0.145802 0.869862 I\n0.840291 0.645802 0.869862 I\n0.340290 0.854198 0.130138 I\n0.159710 0.354198 0.130138 I\n0.879710 0.770782 0.287116 O\n0.506705 0.375001 0.611034 O\n0.651691 0.031341 0.434773 O\n0.151690 0.468660 0.565227 O\n0.120290 0.229218 0.712885 O\n0.006705 0.124999 0.388967 O\n0.348310 0.968659 0.565227 O\n0.993296 0.875001 0.611034 O\n0.620290 0.270782 0.287116 O\n0.848310 0.531341 0.434773 O\n0.493296 0.624999 0.388966 O\n0.379710 0.729218 0.712884 O\n",
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{
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"created_at": "2022-09-04T14:37:55.961067Z",
"updated_at": "2022-09-04T14:37:55.961080Z",
"structure_string": "Rb2 U2 Au2 Se6\n1.0\n4.185279 -0.000000 -0.000000\n2.092640 7.550686 -0.000135\n-0.000000 -0.000291 10.735672\nRb U Au Se\n2 2 2 6\ndirect\n0.251384 0.497230 0.249995 Rb\n0.748616 0.502769 0.750005 Rb\n0.000000 0.000000 0.000000 U\n-0.000000 0.000000 0.500000 U\n0.547728 0.904546 0.249991 Au\n0.452272 0.095453 0.750009 Au\n0.628342 0.743316 0.038839 Se\n0.933070 0.133860 0.250004 Se\n0.628338 0.743323 0.461137 Se\n0.371662 0.256676 0.538862 Se\n0.066930 0.866142 0.749996 Se\n0.371658 0.256685 0.961161 Se\n",
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{
"id": "jvasp-29453",
"created_at": "2022-09-04T14:37:03.053809Z",
"updated_at": "2022-09-04T14:37:03.053825Z",
"structure_string": "In4 Te4 Cl4 O12\n1.0\n6.931919 0.000000 0.000000\n0.000000 6.990264 -1.648401\n0.000000 -0.012329 8.350499\nIn Te Cl O\n4 4 4 12\ndirect\n0.249848 0.201841 0.321583 In\n0.750152 0.798158 0.678417 In\n0.749848 0.298159 0.678417 In\n0.250152 0.701841 0.321583 In\n0.268188 0.056556 0.708285 Te\n0.768188 0.443443 0.291715 Te\n0.231812 0.556556 0.708285 Te\n0.731812 0.943443 0.291715 Te\n0.206866 0.888473 0.089765 Cl\n0.793134 0.111526 0.910235 Cl\n0.293134 0.388473 0.089765 Cl\n0.706866 0.611526 0.910235 Cl\n0.716401 0.507624 0.527799 O\n0.216401 0.992375 0.472201 O\n0.555226 0.743373 0.314814 O\n0.944775 0.243373 0.314814 O\n0.445237 0.845204 0.689864 O\n0.054763 0.345204 0.689864 O\n0.945238 0.654795 0.310136 O\n0.554763 0.154795 0.310136 O\n0.444775 0.256626 0.685186 O\n0.283599 0.492376 0.472201 O\n0.783599 0.007624 0.527799 O\n0.055226 0.756626 0.685186 O\n",
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{
"id": "jvasp-91421",
"created_at": "2022-09-04T14:35:50.752816Z",
"updated_at": "2022-09-04T14:35:50.752842Z",
"structure_string": "Yb4 Se4 O12 F4\n1.0\n6.498913 0.000000 -0.441467\n0.000000 6.838090 0.000000\n0.501159 0.000000 6.713239\nYb Se O F\n4 4 12 4\ndirect\n0.132522 0.176589 0.868261 Yb\n0.132522 0.323411 0.368261 Yb\n0.867478 0.823411 0.131739 Yb\n0.867478 0.676589 0.631739 Yb\n0.670348 0.360922 0.187068 Se\n0.329652 0.860922 0.312931 Se\n0.329652 0.639078 0.812932 Se\n0.670348 0.139078 0.687068 Se\n0.804055 0.968576 0.818124 O\n0.860699 0.302102 0.641260 O\n0.491307 0.763389 0.136267 O\n0.508693 0.263389 0.363733 O\n0.195945 0.468576 0.681876 O\n0.860699 0.197898 0.141259 O\n0.139301 0.697898 0.358740 O\n0.804055 0.531424 0.318124 O\n0.139301 0.802102 0.858740 O\n0.195945 0.031424 0.181875 O\n0.491307 0.736611 0.636267 O\n0.508693 0.236611 0.863733 O\n0.786101 0.925467 0.430425 F\n0.213899 0.074533 0.569575 F\n0.786101 0.574533 0.930425 F\n0.213899 0.425467 0.069575 F\n",
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}
]
}