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{
"id": "jvasp-11092",
"created_at": "2022-09-04T14:38:14.849251Z",
"updated_at": "2022-09-04T14:38:14.849275Z",
"structure_string": "Mg1 Ti4 S8\n1.0\n6.984383 0.029454 0.020827\n3.517700 6.092834 0.000000\n3.517700 2.030945 5.744380\nMg Ti S\n1 4 8\ndirect\n0.500000 -0.000000 0.000000 Mg\n0.000000 0.499999 0.500000 Ti\n0.500000 0.499999 0.000000 Ti\n0.500000 0.499999 0.500000 Ti\n0.500000 -0.000001 0.500000 Ti\n0.248734 0.253887 0.253888 S\n0.248734 0.253887 0.743491 S\n0.248734 0.743490 0.253888 S\n0.739830 0.253389 0.253390 S\n0.260171 0.746609 0.746610 S\n0.751266 0.746111 0.256510 S\n0.751266 0.256508 0.746113 S\n0.751267 0.746111 0.746113 S\n",
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{
"id": "jvasp-45902",
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"updated_at": "2022-09-04T14:38:05.217062Z",
"structure_string": "Li1 Ti3 V1 O8\n1.0\n1.682381 -5.697265 0.001301\n-0.001115 -3.096149 5.069834\n-3.455497 -4.117536 -2.515233\nLi Ti V O\n1 3 1 8\ndirect\n0.000001 0.500000 0.500000 Li\n0.000001 0.499999 -0.000000 Ti\n0.500001 0.500000 -0.000000 Ti\n0.500001 0.000000 0.000000 Ti\n0.000001 0.999998 -0.000001 V\n0.469574 0.265221 0.795597 O\n0.482473 0.758770 0.789443 O\n0.969277 0.271983 0.789427 O\n0.969282 0.758755 0.789427 O\n0.030719 0.241244 0.210573 O\n0.030724 0.728017 0.210573 O\n0.517529 0.241230 0.210558 O\n0.530427 0.734778 0.204404 O\n",
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],
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"density_atomic": 0.08781827323418512,
"volume": 148.03297219626353,
"volume_molar": 6.857503043746656,
"formula_full": "Li1 Ti3 V1 O8",
"formula_reduced": "LiTi3VO8",
"formula_anonymous": "ABC3D8",
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"spacegroup": 166
},
{
"id": "jvasp-44663",
"created_at": "2022-09-04T14:38:09.952263Z",
"updated_at": "2022-09-04T14:38:09.952302Z",
"structure_string": "Co1 Cu4 O8\n1.0\n-1.439762 2.525746 -5.361042\n0.184608 -2.901418 -5.361042\n-6.305639 1.069370 -4.188628\nCo Cu O\n1 4 8\ndirect\n0.500000 0.500000 -0.000000 Co\n-0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 -0.000000 -0.000000 Cu\n-0.000000 0.500000 -0.000000 Cu\n0.485321 0.331895 0.846574 O\n0.995602 0.319784 0.766578 O\n0.553206 0.762180 0.766579 O\n0.972331 0.832080 0.859750 O\n0.027669 0.167919 0.140250 O\n0.446794 0.237820 0.233421 O\n0.004399 0.680215 0.233421 O\n0.514680 0.668104 0.153426 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Co-Cu-O",
"density": 4.618222252946845,
"density_atomic": 0.08196337312436597,
"volume": 158.60743042230135,
"volume_molar": 7.347355935269269,
"formula_full": "Co1 Cu4 O8",
"formula_reduced": "Co(CuO2)4",
"formula_anonymous": "AB4C8",
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"spacegroup": 12
},
{
"id": "jvasp-21008",
"created_at": "2022-09-04T14:38:14.898644Z",
"updated_at": "2022-09-04T14:38:14.898674Z",
"structure_string": "U1 Al8 Fe4\n1.0\n4.641734 -0.000000 1.895832\n2.320867 6.127987 0.947916\n0.003813 0.000000 6.620965\nU Al Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 U\n0.718865 0.781134 0.781135 Al\n0.499999 0.218866 0.781135 Al\n0.500000 0.781134 0.218867 Al\n0.281134 0.218866 0.218866 Al\n0.658171 0.341829 0.341829 Al\n0.341828 0.658172 0.658172 Al\n-0.000000 0.341829 0.658172 Al\n0.000000 0.658172 0.341829 Al\n-0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.499999 0.000000 0.500000 Fe\n",
"nsites": 13,
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"elements": [
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"Fe"
],
"chemical_system": "Al-Fe-U",
"density": 5.9729391923389965,
"density_atomic": 0.06904403124743269,
"volume": 188.2856456253543,
"volume_molar": 8.722174315718167,
"formula_full": "U1 Al8 Fe4",
"formula_reduced": "U(Al2Fe)4",
"formula_anonymous": "AB4C8",
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"spacegroup": 139
},
{
"id": "jvasp-103904",
"created_at": "2022-09-04T14:37:01.274159Z",
"updated_at": "2022-09-04T14:37:01.274185Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n4.430100 0.152223 0.614198\n1.437694 4.288580 1.272827\n0.276481 0.179445 6.525107\nZn H C O\n1 4 4 4\ndirect\n0.433193 0.790289 0.262409 Zn\n0.162346 0.050322 0.844826 H\n0.255712 0.375467 0.663625 H\n0.623790 0.694044 0.710133 H\n0.884045 0.633807 0.901910 H\n0.991962 0.200216 0.533577 C\n0.059601 0.275999 0.726019 C\n0.785420 0.508234 0.829774 C\n0.578021 0.357753 0.006137 C\n0.183605 0.929312 0.505143 O\n0.776325 0.386618 0.408300 O\n0.345036 0.529327 0.108213 O\n0.641840 0.058666 0.043828 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "C-H-O-Zn",
"density": 2.4902753046885735,
"density_atomic": 0.1074261644983962,
"volume": 121.01334959412128,
"volume_molar": 5.605841731499132,
"formula_full": "Zn1 H4 C4 O4",
"formula_reduced": "ZnH4(CO)4",
"formula_anonymous": "AB4C4D4",
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"spacegroup": 1
},
{
"id": "jvasp-101900",
"created_at": "2022-09-04T14:36:41.263510Z",
"updated_at": "2022-09-04T14:36:41.263532Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n3.452523 0.066254 0.491214\n1.379713 4.251248 0.586566\n0.226760 0.041525 7.595813\nZn H C O\n1 4 4 4\ndirect\n0.328251 0.829714 0.724747 Zn\n0.226370 0.124966 0.302973 H\n0.822151 0.990835 0.298837 H\n0.834698 0.668435 0.150655 H\n0.430433 0.534339 0.146549 H\n0.703785 0.324272 0.486884 C\n0.892176 0.208516 0.304068 C\n0.764632 0.450766 0.145437 C\n0.952945 0.335005 0.962621 C\n0.742440 0.118043 0.624097 O\n0.517696 0.618587 0.495915 O\n0.914234 0.541201 0.825400 O\n0.139033 0.040678 0.953604 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 2.732828512169469,
"density_atomic": 0.11788948986543422,
"volume": 110.27276489905029,
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"formula_full": "Zn1 H4 C4 O4",
"formula_reduced": "ZnH4(CO)4",
"formula_anonymous": "AB4C4D4",
"energy_above_hull": 3.957128030769231,
"spacegroup": 2
},
{
"id": "jvasp-101902",
"created_at": "2022-09-04T14:36:41.644683Z",
"updated_at": "2022-09-04T14:36:41.644705Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n3.972551 0.128883 0.183689\n1.214998 4.136928 0.643123\n0.065704 -0.293237 7.229982\nZn H C O\n1 4 4 4\ndirect\n0.700928 0.843129 0.273233 Zn\n-0.002062 0.558253 0.675815 H\n0.170049 0.123399 0.721430 H\n0.512718 0.614511 0.836291 H\n0.677744 0.182157 0.887899 H\n0.464700 0.336394 0.520969 C\n0.238270 0.349741 0.696996 C\n0.439000 0.391247 0.864558 C\n0.210124 0.421260 0.039859 C\n0.402046 0.595970 0.410294 O\n0.704547 0.069253 0.494705 O\n0.255673 0.187735 0.166367 O\n0.965692 0.695382 0.049766 O\n",
"nsites": 13,
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"elements": [
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],
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"density_atomic": 0.10986619913478857,
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"formula_full": "Zn1 H4 C4 O4",
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"formula_anonymous": "AB4C4D4",
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},
{
"id": "jvasp-101901",
"created_at": "2022-09-04T14:36:41.841320Z",
"updated_at": "2022-09-04T14:36:41.841338Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n3.979916 0.103311 0.159275\n1.286337 4.149747 0.689272\n0.088090 -0.367741 7.207477\nZn H C O\n1 4 4 4\ndirect\n0.977170 0.214956 0.286594 Zn\n0.993600 0.873236 0.670283 H\n0.162813 0.442787 0.723239 H\n0.501068 0.932540 0.837807 H\n0.675728 0.499588 0.885311 H\n0.464283 0.634990 0.519716 C\n0.234726 0.665183 0.694616 C\n0.433591 0.707607 0.862865 C\n0.206735 0.723120 0.038686 C\n0.419931 0.868414 0.394125 O\n0.707482 0.361835 0.509034 O\n0.266201 0.465314 0.149073 O\n0.970231 -0.009435 0.065343 O\n",
"nsites": 13,
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],
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"volume": 118.95981615072296,
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"formula_full": "Zn1 H4 C4 O4",
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},
{
"id": "jvasp-101948",
"created_at": "2022-09-04T14:36:44.291045Z",
"updated_at": "2022-09-04T14:36:44.291061Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n4.068724 0.056177 0.508557\n0.898827 3.967315 0.537615\n0.031518 -0.025620 7.450774\nCd H C O\n1 4 4 4\ndirect\n0.301597 0.209757 0.716522 Cd\n0.527441 0.134148 0.338732 H\n0.958180 -0.007818 0.258456 H\n0.376639 0.982588 0.094039 H\n0.519517 0.552294 0.174610 H\n0.765245 0.652817 0.461849 C\n0.720843 0.913872 0.298110 C\n0.597308 0.789757 0.134844 C\n0.858580 0.745709 0.971205 C\n0.528384 0.684606 0.595574 O\n0.025665 0.411000 0.461223 O\n0.826893 0.982866 0.837610 O\n0.100383 0.485327 0.971773 O\n",
"nsites": 13,
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],
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"density": 3.1650017671684343,
"density_atomic": 0.10844611918165417,
"volume": 119.87519791486655,
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"formula_full": "Cd1 H4 C4 O4",
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"formula_anonymous": "AB4C4D4",
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},
{
"id": "jvasp-32687",
"created_at": "2022-09-04T14:36:44.643968Z",
"updated_at": "2022-09-04T14:36:44.643995Z",
"structure_string": "Co1 Sn1 C4 Cl3 O4\n1.0\n6.376165 -0.002055 -1.120337\n-1.334865 6.234734 -1.120848\n-0.001147 -0.001934 6.473672\nCo Sn C Cl O\n1 1 4 3 4\ndirect\n0.270842 0.270852 0.270840 Co\n-0.007478 -0.007494 -0.007479 Sn\n0.299386 0.053635 0.406939 C\n0.406976 0.299395 0.053619 C\n0.053622 0.406951 0.299392 C\n0.468380 0.468427 0.468400 C\n0.672169 0.878360 0.105963 Cl\n0.105918 0.672153 0.878356 Cl\n0.878378 0.105911 0.672184 Cl\n0.496812 0.321009 0.917247 O\n0.594920 0.594975 0.594955 O\n0.917247 0.496757 0.321022 O\n0.321015 0.917266 0.496751 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 2.555845112563648,
"density_atomic": 0.05052273921222027,
"volume": 257.3098807131899,
"volume_molar": 11.919664004566451,
"formula_full": "Co1 Sn1 C4 Cl3 O4",
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},
{
"id": "jvasp-101947",
"created_at": "2022-09-04T14:36:44.689260Z",
"updated_at": "2022-09-04T14:36:44.689279Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.473569 0.021861 0.823857\n1.527602 4.764562 1.136806\n0.071083 -0.114394 7.167955\nCd H C O\n1 4 4 4\ndirect\n0.666403 0.239554 0.728428 Cd\n0.133436 0.976990 0.250497 H\n0.604315 0.027150 0.170926 H\n0.415354 0.488125 0.205474 H\n0.851351 0.454251 0.286783 H\n0.497199 0.880897 0.469929 C\n0.452357 0.879723 0.264649 C\n0.639198 0.595189 0.192481 C\n0.886264 0.599011 0.987773 C\n0.335032 0.124274 0.532176 O\n0.705093 0.668224 0.564289 O\n-0.029147 0.814126 0.896627 O\n0.031395 0.357284 0.923313 O\n",
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],
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"density": 3.2038670359468435,
"density_atomic": 0.10977780487412098,
"volume": 118.42102340183175,
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"formula_full": "Cd1 H4 C4 O4",
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"formula_anonymous": "AB4C4D4",
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},
{
"id": "jvasp-101950",
"created_at": "2022-09-04T14:36:45.429767Z",
"updated_at": "2022-09-04T14:36:45.429787Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.681206 -0.157900 -0.354383\n-0.679706 4.499800 -0.854856\n0.192222 -0.371789 7.350947\nCd H C O\n1 4 4 4\ndirect\n0.197647 0.264877 0.269879 Cd\n0.034572 0.030379 0.824683 H\n0.604614 0.049966 0.720683 H\n0.790784 0.479835 0.819058 H\n0.360830 0.499399 0.715046 H\n0.907966 0.797360 0.535477 C\n0.791040 0.892794 0.730965 C\n0.604338 0.636985 0.808778 C\n0.487372 0.732349 0.004260 C\n0.137380 0.989446 0.484979 O\n0.782983 0.525185 0.432911 O\n0.612316 0.004508 0.106870 O\n0.257989 0.540195 0.054710 O\n",
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"density": 3.1603892083098772,
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"formula_full": "Cd1 H4 C4 O4",
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}
]
}