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{
"id": "jvasp-36659",
"created_at": "2022-09-04T14:37:31.211433Z",
"updated_at": "2022-09-04T14:37:31.211463Z",
"structure_string": "Zn1 Cd1 Se2\n1.0\n4.180253 0.000000 -0.000000\n0.000000 4.180253 0.000000\n-0.000000 0.000000 6.000862\nZn Cd Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.727059 Se\n0.000000 0.500000 0.272941 Se\n",
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"volume": 104.86215389610815,
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{
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"created_at": "2022-09-04T14:38:12.813495Z",
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"structure_string": "Zn1 Cd1 Se2\n1.0\n4.035668 0.008968 6.128523\n1.843280 3.590127 6.128523\n0.014648 0.008968 7.337928\nZn Cd Se\n1 1 2\ndirect\n0.499463 0.499464 0.499462 Zn\n0.001880 0.001880 0.001880 Cd\n0.130213 0.130213 0.130212 Se\n0.618444 0.618446 0.618443 Se\n",
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"spacegroup": 160
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{
"id": "jvasp-108043",
"created_at": "2022-09-04T14:36:02.912455Z",
"updated_at": "2022-09-04T14:36:02.912481Z",
"structure_string": "Zn1 Cd1 S2\n1.0\n3.991971 -0.000000 0.000000\n-1.995985 3.457149 0.000000\n-0.000000 -0.000000 6.635269\nZn Cd S\n1 1 2\ndirect\n0.000000 0.000000 0.999776 Zn\n0.333333 0.666667 0.507236 Cd\n0.333333 0.666667 0.891595 S\n0.000000 0.000000 0.353394 S\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.387435191033898,
"density_atomic": 0.04368134293021603,
"volume": 91.57227620932528,
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"formula_full": "Zn1 Cd1 S2",
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"formula_anonymous": "ABC2",
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"spacegroup": 156
},
{
"id": "jvasp-39536",
"created_at": "2022-09-04T14:37:44.181715Z",
"updated_at": "2022-09-04T14:37:44.181741Z",
"structure_string": "Zn1 Cd1 S2\n1.0\n3.982490 0.000000 -0.000000\n0.000000 3.982490 0.000000\n0.000000 0.000000 5.736495\nZn Cd S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.275301 S\n0.000000 0.500000 0.724698 S\n",
"nsites": 4,
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"elements": [
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"density": 4.415894779281199,
"density_atomic": 0.043964686838388986,
"volume": 90.98211059034064,
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"formula_full": "Zn1 Cd1 S2",
"formula_reduced": "ZnCdS2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 115
},
{
"id": "jvasp-18651",
"created_at": "2022-09-04T14:36:33.070504Z",
"updated_at": "2022-09-04T14:36:33.070530Z",
"structure_string": "Zn1 Cd1 Pt2\n1.0\n2.948037 0.000000 0.000000\n0.000000 2.948037 -0.000000\n0.000000 -0.000000 7.388911\nZn Cd Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Cd\n0.500000 0.500000 0.225368 Pt\n0.500000 0.500000 0.774632 Pt\n",
"nsites": 4,
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"elements": [
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"Pt"
],
"chemical_system": "Cd-Pt-Zn",
"density": 14.687299889140148,
"density_atomic": 0.06228933523053334,
"volume": 64.21645029917188,
"volume_molar": 9.66801257022893,
"formula_full": "Zn1 Cd1 Pt2",
"formula_reduced": "ZnCdPt2",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-104667",
"created_at": "2022-09-04T14:37:09.909534Z",
"updated_at": "2022-09-04T14:37:09.909561Z",
"structure_string": "Zn1 Cd1 O2\n1.0\n3.414917 -0.000000 0.000000\n-1.707458 2.957406 0.000000\n-0.000000 -0.000000 5.695410\nZn Cd O\n1 1 2\ndirect\n0.000000 0.000000 0.996210 Zn\n0.666667 0.333334 0.488628 Cd\n0.666667 0.333334 0.098663 O\n0.000000 0.000000 0.652500 O\n",
"nsites": 4,
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"elements": [
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"O"
],
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"volume": 57.51963157546527,
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"formula_full": "Zn1 Cd1 O2",
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"spacegroup": 156
},
{
"id": "jvasp-89319",
"created_at": "2022-09-04T14:35:53.859022Z",
"updated_at": "2022-09-04T14:35:53.859042Z",
"structure_string": "Zn1 Cd1 Se4 C4 N4\n1.0\n4.346614 0.000022 1.256530\n2.173404 8.041662 0.628335\n-0.056163 0.000050 8.354681\nZn Cd Se C N\n1 1 4 4 4\ndirect\n0.749936 0.500115 0.500029 Zn\n0.499990 0.000009 -0.000004 Cd\n0.301369 0.718476 0.026543 Se\n0.672189 0.026509 0.281415 Se\n0.980792 0.973349 0.718622 Se\n0.045829 0.281269 0.973370 Se\n0.455185 0.641277 0.203842 C\n0.341002 0.203845 0.358698 C\n0.903965 0.796167 0.641266 C\n0.299859 0.358715 0.796164 C\n0.554894 0.588981 0.318062 N\n0.127029 0.318074 0.411091 N\n0.856395 0.682026 0.588883 N\n0.461559 0.411185 0.682023 N\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "C-Cd-N-Se-Zn",
"density": 3.3922241560950344,
"density_atomic": 0.04784744123488381,
"volume": 292.5966287575084,
"volume_molar": 12.586129173422712,
"formula_full": "Zn1 Cd1 Se4 C4 N4",
"formula_reduced": "ZnCdC4(SeN)4",
"formula_anonymous": "ABC4D4E4",
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"spacegroup": 82
},
{
"id": "jvasp-107016",
"created_at": "2022-09-04T14:36:55.384586Z",
"updated_at": "2022-09-04T14:36:55.384610Z",
"structure_string": "Zn1 Cd1 Au2\n1.0\n3.200580 -0.000000 0.000000\n0.000000 3.200580 0.000000\n0.000000 0.000000 6.946480\nZn Cd Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 -0.000000 Cd\n0.000000 0.000000 0.722286 Au\n0.000000 0.000000 0.277714 Au\n",
"nsites": 4,
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"elements": [
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"Au"
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"density": 13.342447129432454,
"density_atomic": 0.05621313772243254,
"volume": 71.15774287055588,
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"formula_full": "Zn1 Cd1 Au2",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-101672",
"created_at": "2022-09-04T14:37:09.320055Z",
"updated_at": "2022-09-04T14:37:09.320065Z",
"structure_string": "Zn1 Cd1 Ag2\n1.0\n3.167388 -0.000000 0.000000\n0.000000 3.167388 0.000000\n-0.000000 0.000000 7.035618\nZn Cd Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 -0.000000 Cd\n0.000000 0.000000 0.723857 Ag\n0.000000 0.000000 0.276144 Ag\n",
"nsites": 4,
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"formula_full": "Zn1 Cd1 Ag2",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-30025",
"created_at": "2022-09-04T14:38:06.586897Z",
"updated_at": "2022-09-04T14:38:06.586908Z",
"structure_string": "Zn4 C8 S8 N8\n1.0\n7.044362 -0.008263 2.511121\n-0.314024 7.647360 2.062238\n0.041248 -0.046211 10.312923\nZn C S N\n4 8 8 8\ndirect\n0.685643 0.396062 0.833457 Zn\n0.781562 0.065379 0.318900 Zn\n0.218439 0.934621 0.681100 Zn\n0.314358 0.603938 0.166543 Zn\n0.563257 0.103484 0.115296 C\n0.869095 0.703887 0.887827 C\n0.010878 0.255803 0.607917 C\n0.606261 0.424654 0.305882 C\n0.130906 0.296113 0.112173 C\n0.989123 0.744198 0.392082 C\n0.436744 0.896516 0.884704 C\n0.393740 0.575347 0.694117 C\n0.176701 0.168370 0.497092 S\n0.273954 0.680221 0.594018 S\n0.476339 0.039462 0.730994 S\n0.956849 0.882268 0.899158 S\n0.823300 0.831630 0.502908 S\n0.043151 0.117733 0.100842 S\n0.726047 0.319780 0.405981 S\n0.523661 0.960538 0.269006 S\n0.590748 0.203628 0.004272 N\n0.889484 0.318515 0.685408 N\n0.481519 0.496013 0.762870 N\n0.518482 0.503987 0.237129 N\n0.198489 0.423841 0.116907 N\n0.409253 0.796372 0.995727 N\n0.110517 0.681486 0.314591 N\n0.801512 0.576159 0.883093 N\n",
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"formula_full": "Zn4 C8 S8 N8",
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"formula_anonymous": "AB2C2D2",
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},
{
"id": "jvasp-29289",
"created_at": "2022-09-04T14:38:01.092390Z",
"updated_at": "2022-09-04T14:38:01.092405Z",
"structure_string": "Zn1 C2 S2 O6 F6\n1.0\n10.744589 0.011857 0.007101\n9.613978 4.797683 0.007101\n9.613978 2.271221 4.226035\nZn C S O F\n1 2 2 6 6\ndirect\n0.000000 0.000000 0.000000 Zn\n0.778316 0.778315 0.778314 C\n0.221685 0.221685 0.221685 C\n0.281547 0.281547 0.281547 S\n0.718454 0.718453 0.718452 S\n0.266373 0.019205 0.593042 O\n0.593043 0.266373 0.019204 O\n0.406958 0.733628 0.980794 O\n0.733629 0.980796 0.406956 O\n0.980796 0.406957 0.733627 O\n0.019205 0.593043 0.266372 O\n0.059980 0.773748 0.544354 F\n0.544356 0.059980 0.773747 F\n0.773749 0.544355 0.059979 F\n0.226253 0.455645 0.940020 F\n0.455646 0.940021 0.226251 F\n0.940021 0.226252 0.455644 F\n",
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"formula_full": "Zn1 C2 S2 O6 F6",
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{
"id": "jvasp-51269",
"created_at": "2022-09-04T14:37:05.987680Z",
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"structure_string": "Zn1 B1 Se2\n1.0\n0.000000 3.276442 3.276442\n3.276442 0.000000 3.276442\n3.276442 3.276442 0.000000\nZn B Se\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Zn\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.000000 Se\n0.750000 0.750000 0.750000 Se\n",
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}