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{
"id": "jvasp-29468",
"created_at": "2022-09-04T14:38:03.440371Z",
"updated_at": "2022-09-04T14:38:03.440396Z",
"structure_string": "Hg6 As2 S8 Cl2\n1.0\n7.579362 0.000000 -0.000000\n-3.789682 6.563921 -0.000000\n0.000000 0.000000 9.012700\nHg As S Cl\n6 2 8 2\ndirect\n0.503825 0.496175 0.746043 Hg\n0.496175 0.503825 0.246043 Hg\n0.496175 0.992350 0.246043 Hg\n0.007650 0.503825 0.246043 Hg\n0.992350 0.496175 0.746043 Hg\n0.503825 0.007650 0.746043 Hg\n0.000000 0.000000 0.724062 As\n0.000000 0.000000 0.224062 As\n0.147949 0.852051 0.864299 S\n0.295898 0.147949 0.364299 S\n0.333333 0.666667 0.103649 S\n0.147949 0.295898 0.864299 S\n0.666667 0.333333 0.603649 S\n0.704102 0.852051 0.864299 S\n0.852051 0.704102 0.364299 S\n0.852050 0.147949 0.364299 S\n0.333333 0.666667 0.528561 Cl\n0.666667 0.333333 0.028561 Cl\n",
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{
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"structure_string": "Ti1 Nb3 Al2 C2\n1.0\n3.113150 0.000000 0.000000\n-1.556575 2.696067 0.000000\n-0.000000 -0.000000 13.896161\nTi Nb Al C\n1 3 2 2\ndirect\n0.666666 0.333334 0.413749 Ti\n0.333333 0.666668 0.587660 Nb\n0.333333 0.666668 0.910054 Nb\n0.666666 0.333334 0.091410 Nb\n0.666666 0.333334 0.749047 Al\n0.333333 0.666668 0.252843 Al\n0.000000 0.000000 0.494382 C\n0.000000 0.000000 0.000855 C\n",
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{
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"updated_at": "2022-09-04T14:38:03.686917Z",
"structure_string": "Ga2 Cu1 Ag1 S4\n1.0\n5.044293 0.022367 -4.277983\n-1.067768 4.930037 -4.277983\n-0.017959 -0.022367 6.614054\nGa Cu Ag S\n2 1 1 4\ndirect\n0.749999 0.250000 0.500000 Ga\n0.500000 0.500001 0.000001 Ga\n0.000000 0.000000 0.000000 Cu\n0.250000 0.750000 0.500000 Ag\n0.648363 0.615277 0.498837 S\n0.116439 0.149526 0.501162 S\n0.850473 0.351637 0.966913 S\n0.384723 0.883561 0.033088 S\n",
"nsites": 8,
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"volume": 163.67801754700372,
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"formula_full": "Ga2 Cu1 Ag1 S4",
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{
"id": "jvasp-26566",
"created_at": "2022-09-04T14:37:41.899991Z",
"updated_at": "2022-09-04T14:37:41.900019Z",
"structure_string": "Mg6 B2 O6 F6\n1.0\n4.433037 -7.678246 -0.000000\n4.433037 7.678246 -0.000000\n0.000000 0.000000 3.110093\nMg B O F\n6 2 6 6\ndirect\n0.337176 0.367072 0.250000 Mg\n0.367072 0.029896 0.749999 Mg\n0.662825 0.632928 0.749999 Mg\n0.029896 0.662825 0.250000 Mg\n0.632928 0.970104 0.250000 Mg\n0.970104 0.337176 0.749999 Mg\n0.666667 0.333333 0.250000 B\n0.333333 0.666667 0.749999 B\n0.550651 0.154633 0.250000 O\n0.396018 0.550651 0.749999 O\n0.154633 0.603982 0.749999 O\n0.449350 0.845368 0.749999 O\n0.603982 0.449350 0.250000 O\n0.845368 0.396018 0.250000 O\n0.700045 0.790020 0.250000 F\n0.910025 0.700045 0.749999 F\n0.299956 0.209980 0.749999 F\n0.089975 0.299956 0.250000 F\n0.209980 0.910025 0.250000 F\n0.790020 0.089975 0.749999 F\n",
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"formula_full": "Mg6 B2 O6 F6",
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{
"id": "jvasp-108947",
"created_at": "2022-09-04T14:37:56.507788Z",
"updated_at": "2022-09-04T14:37:56.507810Z",
"structure_string": "Ce1 Co1 Ge2 Ru1\n1.0\n3.871019 -0.001139 -4.424592\n-0.547241 3.832143 -4.424592\n0.000989 0.001139 5.878929\nCe Co Ge Ru\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500001 Co\n0.629295 0.629294 0.000000 Ge\n0.370705 0.370705 0.000000 Ge\n0.250000 0.750000 0.500000 Ru\n",
"nsites": 5,
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"volume": 87.24516291420106,
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{
"id": "jvasp-57075",
"created_at": "2022-09-04T14:37:41.860507Z",
"updated_at": "2022-09-04T14:37:41.860528Z",
"structure_string": "Cd2 Hg4 S2 O12\n1.0\n6.863074 0.022566 0.051200\n3.292233 6.529179 -0.033359\n3.017050 0.928499 6.737465\nCd Hg S O\n2 4 2 12\ndirect\n0.671192 0.871237 0.775086 Cd\n0.328807 0.128764 0.224913 Cd\n0.162903 0.361718 0.779781 Hg\n0.334576 0.635228 0.220405 Hg\n0.665422 0.364774 0.779594 Hg\n0.837096 0.638283 0.220218 Hg\n0.207964 0.864834 0.699038 S\n0.792035 0.135167 0.300961 S\n0.682946 0.308442 0.418544 O\n0.142642 0.467192 0.273320 O\n0.199848 0.064395 0.566719 O\n0.857357 0.532809 0.726679 O\n0.800151 0.935606 0.433280 O\n0.967841 0.886023 0.830869 O\n0.341391 0.825891 0.830820 O\n0.545562 0.798483 0.136531 O\n0.317053 0.691559 0.581456 O\n0.032158 0.113978 0.169130 O\n0.454437 0.201518 0.863468 O\n0.658608 0.174110 0.169179 O\n",
"nsites": 20,
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"elements": [
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"density": 7.085189498346855,
"density_atomic": 0.06649707611950599,
"volume": 300.7651037777476,
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"formula_full": "Cd2 Hg4 S2 O12",
"formula_reduced": "CdHg2SO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 2
},
{
"id": "jvasp-28542",
"created_at": "2022-09-04T14:37:41.889830Z",
"updated_at": "2022-09-04T14:37:41.889839Z",
"structure_string": "Te4 Mo2 W1 S2\n1.0\n3.439101 0.000000 0.000000\n-1.719551 2.975345 -0.134852\n0.000000 -1.069741 20.516676\nTe Mo W S\n4 2 1 2\ndirect\n0.360189 0.720380 0.427248 Te\n0.750833 0.501664 0.600670 Te\n0.812219 0.624438 0.783571 Te\n0.299046 0.598093 0.245020 Te\n0.222149 0.444299 0.012637 Mo\n0.662969 0.325938 0.336176 Mo\n0.448200 0.896398 0.692129 W\n0.531022 0.062043 0.939791 S\n0.579979 0.159959 0.085599 S\n",
"nsites": 9,
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"volume": 209.44101924177144,
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{
"id": "jvasp-19396",
"created_at": "2022-09-04T14:37:36.119649Z",
"updated_at": "2022-09-04T14:37:36.119676Z",
"structure_string": "Ca4 Sb2 Mo2 O12\n1.0\n0.000000 5.559729 -0.035266\n8.036466 0.000000 0.000000\n0.000000 0.026688 -5.819631\nCa Sb Mo O\n4 2 2 12\ndirect\n0.482009 0.250000 0.565390 Ca\n0.517991 0.750000 0.434611 Ca\n0.011405 0.250000 0.057845 Ca\n0.988596 0.750000 0.942155 Ca\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Mo\n0.500000 0.000000 0.000000 Mo\n0.329967 0.438922 0.288769 O\n0.599893 0.250000 0.962587 O\n0.670033 0.938922 0.711232 O\n0.116466 0.750000 0.545839 O\n0.206474 0.059747 0.820194 O\n0.793527 0.940254 0.179807 O\n0.206474 0.440254 0.820194 O\n0.329967 0.061078 0.288769 O\n0.883535 0.250000 0.454161 O\n0.670033 0.561079 0.711232 O\n0.793527 0.559747 0.179807 O\n0.400108 0.750000 0.037414 O\n",
"nsites": 20,
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"formula_full": "Ca4 Sb2 Mo2 O12",
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"spacegroup": 11
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{
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"created_at": "2022-09-04T14:37:36.050463Z",
"updated_at": "2022-09-04T14:37:36.050484Z",
"structure_string": "Na1 Fe1 Se2 O8\n1.0\n4.968414 -0.039948 0.160245\n1.918548 4.583221 0.160245\n-0.018049 -0.011907 7.047957\nNa Fe Se O\n1 1 2 8\ndirect\n0.000000 -0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Fe\n0.365592 0.365591 0.769963 Se\n0.634408 0.634407 0.230039 Se\n0.763067 0.267512 0.210722 O\n0.284398 0.284397 0.562280 O\n0.236933 0.732487 0.789280 O\n0.267513 0.763067 0.210722 O\n0.763079 0.763078 0.039044 O\n0.732487 0.236932 0.789280 O\n0.236921 0.236920 0.960958 O\n0.715602 0.715601 0.437722 O\n",
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{
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"created_at": "2022-09-04T14:37:56.439535Z",
"updated_at": "2022-09-04T14:37:56.439545Z",
"structure_string": "K6 Y2 B4 O12\n1.0\n5.562758 0.000000 0.000000\n0.000000 6.749168 0.000000\n0.000000 0.000000 9.435080\nK Y B O\n6 2 4 12\ndirect\n0.000000 0.234959 0.332245 K\n0.000000 0.765041 0.667755 K\n0.500000 0.734959 0.167755 K\n0.500000 0.500000 0.500000 K\n0.500000 0.265041 0.832245 K\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.500000 0.738098 0.834608 B\n0.500000 0.261902 0.165392 B\n0.000000 0.761902 0.334608 B\n0.000000 0.238098 0.665392 B\n0.000000 0.692433 0.195794 O\n0.716322 0.297627 0.096001 O\n0.216322 0.202373 0.596001 O\n0.500000 0.192432 0.304206 O\n0.716322 0.702373 0.903999 O\n0.283678 0.297627 0.096001 O\n0.216322 0.797628 0.403999 O\n0.783679 0.202373 0.596001 O\n0.283678 0.702373 0.903999 O\n0.783679 0.797628 0.403999 O\n0.000000 0.307568 0.804206 O\n0.500000 0.807568 0.695794 O\n",
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{
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"created_at": "2022-09-04T14:37:42.137853Z",
"updated_at": "2022-09-04T14:37:42.137872Z",
"structure_string": "Nd8 Si4 Te4 O16\n1.0\n6.356893 -0.000000 0.000000\n0.000000 7.233075 0.000000\n0.000000 0.000000 11.270589\nNd Si Te O\n8 4 4 16\ndirect\n0.388895 0.750000 0.500000 Nd\n0.388895 0.750000 0.000000 Nd\n0.611105 0.250000 0.500000 Nd\n0.611105 0.250000 0.000000 Nd\n0.886525 0.962402 0.750000 Nd\n0.886525 0.537597 0.250000 Nd\n0.113475 0.462402 0.750000 Nd\n0.113475 0.037598 0.250000 Nd\n0.112680 0.250000 0.000000 Si\n0.887319 0.750000 0.000000 Si\n0.887319 0.750000 0.500000 Si\n0.112680 0.250000 0.500000 Si\n0.401486 0.076085 0.750000 Te\n0.401486 0.423915 0.250000 Te\n0.598514 0.576084 0.750000 Te\n0.598514 0.923915 0.250000 Te\n0.950716 0.268638 0.384536 O\n0.950716 0.231362 0.615465 O\n0.950716 0.231362 0.884536 O\n0.950716 0.268638 0.115465 O\n0.049284 0.768637 0.115465 O\n0.049284 0.768637 0.384536 O\n0.268428 0.076538 0.035802 O\n0.268428 0.423462 0.964199 O\n0.731572 0.923462 0.535802 O\n0.731572 0.923462 0.964199 O\n0.731572 0.576537 0.035802 O\n0.268428 0.423462 0.535802 O\n0.268428 0.076538 0.464198 O\n0.049284 0.731362 0.884536 O\n0.731572 0.576537 0.464198 O\n0.049284 0.731362 0.615465 O\n",
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"formula_full": "Nd8 Si4 Te4 O16",
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{
"id": "jvasp-109845",
"created_at": "2022-09-04T14:38:03.315863Z",
"updated_at": "2022-09-04T14:38:03.315886Z",
"structure_string": "K2 Pr1 Ag1 Br6\n1.0\n6.952665 -0.000000 4.014123\n2.317555 6.555035 4.014123\n-0.000000 -0.000000 8.028246\nK Pr Ag Br\n2 1 1 6\ndirect\n0.749999 0.750001 0.750000 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Ag\n0.753366 0.246633 0.246633 Br\n0.246633 0.246633 0.753367 Br\n0.246632 0.753367 0.753367 Br\n0.246632 0.753367 0.246633 Br\n0.753366 0.246633 0.753367 Br\n0.753366 0.753367 0.246633 Br\n",
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}
]
}