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{
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"structure_string": "Y4 Ni4 O12\n1.0\n5.192288 0.000000 -0.003673\n0.000000 5.567142 0.000000\n0.005077 0.000000 7.384056\nY Ni O\n4 4 12\ndirect\n0.979848 0.076045 0.250007 Y\n0.020153 0.923955 0.749994 Y\n0.479848 0.423955 0.750007 Y\n0.520153 0.576045 0.249994 Y\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.600919 0.029370 0.750004 O\n0.899083 0.529370 0.749997 O\n0.693223 0.302624 0.450229 O\n0.693226 0.302638 0.049771 O\n0.806774 0.802638 0.450230 O\n0.306775 0.697361 0.950230 O\n0.193227 0.197361 0.549771 O\n0.193224 0.197375 0.950229 O\n0.306778 0.697375 0.549772 O\n0.806777 0.802624 0.049772 O\n0.100918 0.470630 0.250004 O\n0.399082 0.970630 0.249997 O\n",
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{
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"structure_string": "Tm8 S8 O4\n1.0\n6.674507 0.000000 -1.149489\n0.000000 6.778449 0.000000\n0.009255 0.000000 8.148236\nTm S O\n8 8 4\ndirect\n0.175979 0.354033 0.424646 Tm\n0.824022 0.645967 0.575355 Tm\n0.675979 0.145967 0.424646 Tm\n0.251029 0.446216 0.861669 Tm\n0.248972 0.946216 0.138331 Tm\n0.748972 0.553784 0.138331 Tm\n0.751030 0.053784 0.861669 Tm\n0.324022 0.854033 0.575355 Tm\n0.419363 0.630593 0.317837 S\n0.080638 0.130593 0.682163 S\n0.580638 0.369407 0.682163 S\n0.969426 0.722016 0.924300 S\n0.530575 0.222016 0.075701 S\n0.030575 0.277984 0.075701 S\n0.469426 0.777984 0.924300 S\n0.919364 0.869407 0.317837 S\n0.650170 0.913152 0.616537 O\n0.849831 0.413152 0.383463 O\n0.349831 0.086848 0.383463 O\n0.150170 0.586848 0.616537 O\n",
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{
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"structure_string": "Bi8 O12\n1.0\n0.000000 5.934150 -0.032529\n8.139181 0.000000 0.000000\n0.000000 -2.839589 -6.901743\nBi O\n8 12\ndirect\n0.038145 0.543761 0.274786 Bi\n0.961855 0.043761 0.225214 Bi\n0.961854 0.456239 0.725214 Bi\n0.038145 0.956239 0.774786 Bi\n0.522169 0.689839 0.869144 Bi\n0.477830 0.189839 0.630855 Bi\n0.477830 0.310161 0.130855 Bi\n0.522170 0.810161 0.369145 Bi\n0.221715 0.207329 0.793227 O\n0.778285 0.707329 0.706773 O\n0.236634 0.946367 0.122266 O\n0.763366 0.446367 0.377734 O\n0.763366 0.053632 0.877734 O\n0.727820 0.034389 0.483981 O\n0.272179 0.965611 0.516018 O\n0.727820 0.465611 0.983981 O\n0.221715 0.292671 0.293227 O\n0.272179 0.534389 0.016019 O\n0.236634 0.553632 0.622266 O\n0.778285 0.792671 0.206773 O\n",
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{
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"updated_at": "2022-09-04T14:36:10.984034Z",
"structure_string": "Li4 V4 F12\n1.0\n6.046625 -0.000000 -0.000000\n-0.000000 6.046625 0.000000\n-0.000000 -0.000000 6.046625\nLi V F\n4 4 12\ndirect\n0.084328 0.084328 0.084328 Li\n0.415671 0.915671 0.584328 Li\n0.584328 0.415671 0.915671 Li\n0.915671 0.584328 0.415671 Li\n0.152144 0.652144 0.847855 V\n0.347855 0.347855 0.347855 V\n0.652144 0.847855 0.152144 V\n0.847855 0.152144 0.652144 V\n0.745067 0.869527 0.486567 F\n0.754932 0.130472 0.986566 F\n0.630472 0.513432 0.245067 F\n0.513432 0.245067 0.630472 F\n0.486567 0.745067 0.869527 F\n0.130472 0.986566 0.754932 F\n0.245067 0.630472 0.513432 F\n0.254932 0.369527 0.013433 F\n0.869527 0.486567 0.745067 F\n0.013433 0.254932 0.369527 F\n0.369527 0.013433 0.254932 F\n0.986566 0.754932 0.130472 F\n",
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{
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"created_at": "2022-09-04T14:36:39.261664Z",
"updated_at": "2022-09-04T14:36:39.261689Z",
"structure_string": "Nd1 Al3 B4 O12\n1.0\n5.773030 -0.003831 -1.467945\n-1.887029 5.455916 -1.467945\n-0.002730 -0.003831 5.956739\nNd Al B O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.556147 0.443854 Al\n0.443854 0.000000 0.556146 Al\n0.556146 0.443854 -0.000001 Al\n0.058501 0.500001 0.941499 B\n0.500000 0.500001 0.499999 B\n0.941499 0.058501 0.499999 B\n0.500000 0.941500 0.058500 B\n0.774153 0.027788 0.620819 O\n0.620819 0.774154 0.027786 O\n0.027788 0.620820 0.774153 O\n0.351603 0.648398 0.499999 O\n0.648397 0.500001 0.351602 O\n0.089938 0.910063 0.499999 O\n0.500000 0.089938 0.910062 O\n0.910062 0.500001 0.089937 O\n0.972213 0.225848 0.379180 O\n0.379181 0.972213 0.225846 O\n0.225847 0.379181 0.972212 O\n0.500000 0.351604 0.648396 O\n",
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{
"id": "jvasp-43816",
"created_at": "2022-09-04T14:36:16.395632Z",
"updated_at": "2022-09-04T14:36:16.395651Z",
"structure_string": "Li4 Fe4 F12\n1.0\n5.001558 -0.032942 0.082724\n-2.491362 4.510547 -0.018994\n-1.548922 -1.931891 9.892364\nLi Fe F\n4 4 12\ndirect\n0.252674 0.512053 0.947568 Li\n0.022075 0.289587 0.570094 Li\n-0.040016 0.717591 0.443378 Li\n0.768541 0.503420 0.056736 Li\n0.577855 0.965981 0.248341 Fe\n0.151943 0.250869 0.246370 Fe\n0.779312 0.751891 0.755033 Fe\n0.492347 0.034197 0.750597 Fe\n0.573114 0.655107 0.354739 F\n0.472572 0.218802 0.136669 F\n0.159558 0.553142 0.123821 F\n0.193307 0.790398 0.863221 F\n0.930852 0.337817 0.391673 F\n0.893050 0.141928 0.880535 F\n0.385941 0.653651 0.621556 F\n0.547595 0.444721 0.875315 F\n0.252622 0.991252 0.355619 F\n0.060056 0.969527 0.621363 F\n0.732347 0.347723 0.644216 F\n0.794272 0.870155 0.113150 F\n",
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{
"id": "jvasp-37954",
"created_at": "2022-09-04T14:36:10.747686Z",
"updated_at": "2022-09-04T14:36:10.747726Z",
"structure_string": "Nb6 Cr2 Se12\n1.0\n3.033292 -5.253814 0.000000\n3.033292 5.253814 -0.000000\n-0.000000 0.000000 12.741257\nNb Cr Se\n6 2 12\ndirect\n0.666667 0.333333 0.000006 Nb\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.666667 0.333333 0.499994 Nb\n0.333333 0.666667 -0.000006 Nb\n0.333333 0.666667 0.500006 Nb\n0.666667 0.333333 0.750000 Cr\n0.333333 0.666667 0.250000 Cr\n0.333285 0.004594 0.132312 Se\n0.333285 0.328691 0.367688 Se\n0.995405 0.666714 0.367688 Se\n0.004594 0.333285 0.867688 Se\n0.328691 0.333285 0.632313 Se\n0.671308 0.004594 0.367688 Se\n0.666714 0.995405 0.632313 Se\n0.666714 0.671308 0.867688 Se\n0.995405 0.328691 0.132312 Se\n0.328691 0.995405 0.867688 Se\n0.004594 0.671308 0.632313 Se\n0.671308 0.666714 0.132312 Se\n",
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{
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"created_at": "2022-09-04T14:36:35.856679Z",
"updated_at": "2022-09-04T14:36:35.856696Z",
"structure_string": "Sc2 Ag2 P4 Se12\n1.0\n3.255132 -5.638053 -0.000000\n3.255132 5.638053 -0.000000\n0.000000 0.000000 13.437078\nSc Ag P Se\n2 2 4 12\ndirect\n0.000000 0.000000 0.250000 Sc\n0.000000 0.000000 0.750000 Sc\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n0.666667 0.333333 0.665857 P\n0.666667 0.333333 0.834143 P\n0.333333 0.666667 0.334143 P\n0.333333 0.666667 0.165857 P\n0.672569 0.979630 0.381838 Se\n0.307061 0.979630 0.118162 Se\n0.979630 0.307061 0.618162 Se\n0.692939 0.672569 0.618162 Se\n0.327431 0.020370 0.618162 Se\n0.020370 0.692939 0.381838 Se\n0.327431 0.307061 0.881838 Se\n0.020370 0.327431 0.118162 Se\n0.979630 0.672569 0.881838 Se\n0.672569 0.692939 0.118162 Se\n0.692939 0.020370 0.881838 Se\n0.307061 0.327431 0.381838 Se\n",
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{
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"created_at": "2022-09-04T14:36:15.330627Z",
"updated_at": "2022-09-04T14:36:15.330661Z",
"structure_string": "Ca1 Mn7 O12\n1.0\n6.032577 0.013761 -2.141368\n-3.036361 5.212742 -2.141369\n0.007888 0.013761 6.401358\nCa Mn O\n1 7 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.000000 -0.000000 0.500000 Mn\n0.500000 -0.000000 -0.000000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.500000 0.500000 -0.000000 Mn\n0.691606 0.869882 0.178245 O\n0.130118 0.821755 0.308394 O\n0.486743 0.178304 0.308426 O\n0.178245 0.691606 0.869882 O\n0.869883 0.178245 0.691606 O\n0.691574 0.513257 0.821696 O\n0.821696 0.691573 0.513257 O\n0.513257 0.821695 0.691574 O\n0.308426 0.486743 0.178304 O\n0.178304 0.308426 0.486743 O\n0.308394 0.130118 0.821755 O\n0.821755 0.308394 0.130118 O\n",
"nsites": 20,
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"formula_full": "Ca1 Mn7 O12",
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"spacegroup": 204
},
{
"id": "jvasp-99163",
"created_at": "2022-09-04T14:36:31.634889Z",
"updated_at": "2022-09-04T14:36:31.634928Z",
"structure_string": "Li12 Br6 N2\n1.0\n6.180680 0.000000 -0.033418\n0.000000 6.281096 0.000000\n-0.020883 0.000000 8.975145\nLi Br N\n12 6 2\ndirect\n0.398977 0.430292 0.695829 Li\n0.337170 0.264225 0.422454 Li\n0.837170 0.235775 0.922454 Li\n0.601024 0.569709 0.304171 Li\n0.662831 0.735775 0.577546 Li\n0.101024 0.930292 0.804172 Li\n0.898976 0.069709 0.195828 Li\n0.750484 0.330121 0.535649 Li\n0.249517 0.669879 0.464351 Li\n0.250483 0.169879 0.035649 Li\n0.749517 0.830121 0.964351 Li\n0.162831 0.764226 0.077546 Li\n0.007113 0.480590 0.256667 Br\n0.992888 0.519410 0.743333 Br\n0.507113 0.019410 0.756667 Br\n0.492887 0.980591 0.243333 Br\n0.500000 0.500000 -0.000000 Br\n0.000000 0.000000 0.500000 Br\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 20,
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"elements": [
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"formula_full": "Li12 Br6 N2",
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{
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"created_at": "2022-09-04T14:36:30.849801Z",
"updated_at": "2022-09-04T14:36:30.849835Z",
"structure_string": "Sb8 S8 O4\n1.0\n5.880387 -0.056315 0.051978\n-2.787369 7.707376 0.003855\n-2.521502 -3.091135 10.002263\nSb S O\n8 8 4\ndirect\n0.336142 0.355782 0.100549 Sb\n0.663858 0.644218 0.899451 Sb\n0.360849 0.870261 0.134423 Sb\n0.639151 0.129739 0.865577 Sb\n0.982563 0.338448 0.367781 Sb\n0.017438 0.661551 0.632219 Sb\n0.963833 0.832022 0.366433 Sb\n0.036168 0.167978 0.633568 Sb\n0.482593 0.705297 0.304934 S\n0.517408 0.294702 0.695066 S\n0.497981 0.191302 0.298292 S\n0.502019 0.808697 0.701708 S\n0.225152 0.524292 0.912866 S\n0.774659 0.954682 0.087505 S\n0.774848 0.475707 0.087134 S\n0.225342 0.045317 0.912495 S\n0.961171 0.099593 0.430796 O\n0.926425 0.586779 0.428708 O\n0.073576 0.413220 0.571293 O\n0.038830 0.900406 0.569205 O\n",
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"volume": 453.28465714609604,
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"formula_full": "Sb8 S8 O4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 2
},
{
"id": "jvasp-5368",
"created_at": "2022-09-04T14:36:31.502478Z",
"updated_at": "2022-09-04T14:36:31.502508Z",
"structure_string": "Ti4 Br16\n1.0\n0.000000 10.150710 0.036075\n6.791957 0.000000 0.000000\n0.000000 -2.042607 -9.940887\nTi Br\n4 16\ndirect\n0.630631 0.421038 0.750197 Ti\n0.869369 0.921038 0.249804 Ti\n0.369368 0.578963 0.249804 Ti\n0.130631 0.078962 0.750197 Ti\n0.051312 0.082532 0.190440 Br\n0.448688 0.582532 0.809561 Br\n0.196156 0.914345 0.572305 Br\n0.303844 0.414345 0.427695 Br\n0.803844 0.085655 0.427696 Br\n0.696156 0.585655 0.572306 Br\n0.072381 0.403169 0.687878 Br\n0.927619 0.596831 0.312123 Br\n0.551312 0.417468 0.190440 Br\n0.572381 0.096831 0.687878 Br\n0.310474 0.077656 0.934580 Br\n0.189526 0.577657 0.065421 Br\n0.689526 0.922344 0.065421 Br\n0.810474 0.422344 0.934580 Br\n0.427619 0.903169 0.312123 Br\n0.948688 0.917468 0.809561 Br\n",
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"elements": [
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"density": 3.5640772994329373,
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"volume": 684.8559405919248,
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}
]
}