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{
"id": "jvasp-31840",
"created_at": "2022-09-04T14:38:03.341229Z",
"updated_at": "2022-09-04T14:38:03.341239Z",
"structure_string": "Cu2 Sb4 H24 O12 F16\n1.0\n4.860533 -0.014871 0.000000\n-1.253237 6.736587 0.000000\n0.000000 0.000000 18.108916\nCu Sb H O F\n2 4 24 12 16\ndirect\n-0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.129307 0.972199 0.781556 Sb\n0.870692 0.027802 0.218444 Sb\n0.370692 0.527802 0.281556 Sb\n0.629307 0.472199 0.718444 Sb\n0.435245 0.682689 0.939217 H\n0.276498 0.156898 0.980131 H\n0.634818 0.646864 0.440518 H\n0.828962 0.158537 0.389534 H\n0.211454 0.978156 0.379609 H\n0.288545 0.521845 0.879609 H\n0.110896 0.797111 0.086993 H\n0.328962 0.658537 0.110466 H\n0.171037 0.841464 0.610466 H\n0.134819 0.146864 0.059483 H\n0.711454 0.478156 0.120391 H\n0.610896 0.297111 0.413007 H\n0.064754 0.817312 0.439217 H\n0.788545 0.021845 0.620391 H\n0.365180 0.353137 0.559483 H\n0.865180 0.853137 0.940518 H\n0.223502 0.343102 0.480131 H\n0.389103 0.702890 0.586993 H\n0.935245 0.182689 0.560783 H\n0.889103 0.202890 0.913007 H\n0.723501 0.843103 0.019869 H\n0.776497 0.656898 0.519869 H\n0.564754 0.317312 0.060783 H\n0.671037 0.341464 0.889534 H\n0.746832 0.114820 0.581662 O\n0.246832 0.614821 0.918339 O\n0.775336 0.298860 0.932175 O\n0.253167 0.885180 0.418339 O\n0.224662 0.701141 0.067825 O\n0.767753 0.732510 0.473837 O\n0.753167 0.385180 0.081662 O\n0.232246 0.267490 0.526164 O\n0.724662 0.201141 0.432175 O\n0.732246 0.767490 0.973837 O\n0.275336 0.798860 0.567825 O\n0.267753 0.232510 0.026163 O\n0.447263 0.376853 0.822776 F\n0.552735 0.623147 0.177224 F\n0.052736 0.123147 0.322776 F\n0.174923 0.254736 0.187619 F\n0.903242 0.960743 0.101453 F\n0.674922 0.754736 0.312381 F\n0.839428 0.140156 0.777936 F\n0.660571 0.359844 0.277936 F\n0.160571 0.859845 0.222064 F\n0.947263 0.876854 0.677224 F\n0.825076 0.745265 0.812381 F\n0.596756 0.539258 0.601453 F\n0.403243 0.460743 0.398547 F\n0.325077 0.245264 0.687619 F\n0.339428 0.640156 0.722065 F\n0.096756 0.039257 0.898547 F\n",
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"formula_full": "Cu2 Sb4 H24 O12 F16",
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{
"id": "jvasp-77067",
"created_at": "2022-09-04T14:37:12.513796Z",
"updated_at": "2022-09-04T14:37:12.513825Z",
"structure_string": "Mn1 Cu1 Rh2\n1.0\n-7.733348 -0.000000 -4.464851\n-8.089566 0.155066 5.081838\n-5.347404 7.911072 0.332273\nMn Cu Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 -0.000000 Cu\n0.773062 0.000000 -0.000000 Rh\n0.226938 0.000000 -0.000000 Rh\n",
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{
"id": "jvasp-20339",
"created_at": "2022-09-04T14:38:28.411218Z",
"updated_at": "2022-09-04T14:38:28.411245Z",
"structure_string": "Ho16 O24\n1.0\n8.640066 0.000000 -3.054725\n-4.320033 7.482517 -3.054725\n-0.000000 -0.000000 9.164174\nHo O\n16 24\ndirect\n0.499991 0.499991 0.499991 Ho\n0.750001 0.782461 0.032462 Ho\n0.467539 0.250000 0.717539 Ho\n0.717539 0.467539 0.250001 Ho\n0.032462 0.750000 0.782461 Ho\n0.782461 0.032461 0.750000 Ho\n0.750000 0.282468 0.532468 Ho\n0.250001 0.717539 0.467539 Ho\n0.217533 0.967533 0.250001 Ho\n0.532468 0.750000 0.282468 Ho\n0.282468 0.532468 0.750000 Ho\n0.250000 0.217533 0.967532 Ho\n0.000010 0.500000 0.000000 Ho\n0.500000 0.000000 0.000010 Ho\n0.967533 0.250000 0.217533 Ho\n0.000000 0.000010 0.500000 Ho\n0.270917 0.739590 0.227746 O\n0.229084 0.456828 0.468673 O\n0.011845 0.043172 0.272255 O\n0.031327 0.488155 0.760410 O\n0.729095 0.260417 0.772267 O\n0.227745 0.270917 0.739590 O\n0.988152 0.956828 0.727735 O\n0.511850 0.239583 0.968677 O\n0.543173 0.531323 0.770906 O\n0.531323 0.770906 0.543173 O\n0.772267 0.729095 0.260418 O\n0.956829 0.727734 0.988152 O\n0.968678 0.511849 0.239584 O\n0.488156 0.760410 0.031328 O\n0.260418 0.772267 0.729095 O\n0.239584 0.968678 0.511850 O\n0.770906 0.543172 0.531324 O\n0.043172 0.272255 0.011845 O\n0.760410 0.031327 0.488155 O\n0.739590 0.227745 0.270917 O\n0.468673 0.229083 0.456828 O\n0.456829 0.468673 0.229084 O\n0.727735 0.988151 0.956829 O\n0.272255 0.011845 0.043172 O\n",
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{
"id": "jvasp-88745",
"created_at": "2022-09-04T14:36:19.450959Z",
"updated_at": "2022-09-04T14:36:19.450978Z",
"structure_string": "Tb12 S12 N4\n1.0\n3.843405 0.000000 0.000000\n-0.000000 11.963740 0.000000\n0.000000 0.000000 12.878831\nTb S N\n12 12 4\ndirect\n0.749999 0.931738 0.369037 Tb\n0.749999 0.431738 0.130963 Tb\n0.250000 0.568262 0.869037 Tb\n0.749999 0.286361 0.360390 Tb\n0.250000 0.713639 0.639610 Tb\n0.749999 0.786361 0.139610 Tb\n0.250000 0.213639 0.860389 Tb\n0.749999 0.452615 0.643196 Tb\n0.250000 0.547385 0.356804 Tb\n0.749999 0.952615 0.856804 Tb\n0.250000 0.047385 0.143196 Tb\n0.250000 0.068262 0.630962 Tb\n0.749999 0.907108 0.600308 S\n0.250000 0.274942 0.191710 S\n0.749999 0.725058 0.808290 S\n0.749999 0.134005 0.991513 S\n0.250000 0.865995 0.008486 S\n0.749999 0.634005 0.508486 S\n0.250000 0.365995 0.491513 S\n0.250000 0.592892 0.100308 S\n0.250000 0.092892 0.399692 S\n0.749999 0.407108 0.899692 S\n0.749999 0.225058 0.691710 S\n0.250000 0.774942 0.308290 S\n0.250000 0.535841 0.701832 N\n0.749999 0.964159 0.201832 N\n0.250000 0.035841 0.798168 N\n0.749999 0.464159 0.298168 N\n",
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{
"id": "jvasp-5662",
"created_at": "2022-09-04T14:38:06.210354Z",
"updated_at": "2022-09-04T14:38:06.210380Z",
"structure_string": "Ta2 Te4 Br12\n1.0\n6.768955 -0.426230 -0.173109\n0.979436 6.993244 -0.190259\n2.066727 1.031821 12.315749\nTa Te Br\n2 4 12\ndirect\n0.793339 0.323670 0.818488 Ta\n0.206663 0.676330 0.181512 Ta\n0.252838 0.157234 0.528085 Te\n0.747164 0.842766 0.471915 Te\n0.426547 0.845216 0.631152 Te\n0.573454 0.154783 0.368848 Te\n0.484457 0.149088 0.863452 Br\n0.515545 0.850912 0.136548 Br\n0.698275 0.405986 0.620392 Br\n0.301727 0.594014 0.379608 Br\n0.883815 0.525099 0.253323 Br\n0.960245 0.005649 0.743538 Br\n0.039757 0.994350 0.256462 Br\n0.377726 0.369062 0.130439 Br\n0.094059 0.753970 0.004593 Br\n0.905943 0.246029 0.995407 Br\n0.116187 0.474900 0.746677 Br\n0.622276 0.630938 0.869561 Br\n",
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{
"id": "jvasp-59918",
"created_at": "2022-09-04T14:38:35.623969Z",
"updated_at": "2022-09-04T14:38:35.623999Z",
"structure_string": "Ba4 Cu2 Sn4 F28\n1.0\n5.321454 -0.012852 0.017815\n-2.642943 7.220905 -0.009967\n-0.056134 -0.652454 15.416500\nBa Cu Sn F\n4 2 4 28\ndirect\n0.743834 0.636792 0.375104 Ba\n0.892642 0.636900 0.875112 Ba\n0.254708 0.361228 0.624166 Ba\n0.106406 0.361351 0.124155 Ba\n0.499554 0.999053 0.999652 Cu\n0.499088 0.998887 0.499642 Cu\n0.857155 0.761913 0.128742 Sn\n0.142025 0.236340 0.870592 Sn\n0.904485 0.761805 0.628729 Sn\n0.093803 0.236270 0.370615 Sn\n0.004239 0.360284 0.777636 F\n0.267227 0.160477 0.984311 F\n0.063792 0.979995 0.340711 F\n0.731903 0.837659 0.015000 F\n0.892804 0.160319 0.484311 F\n0.480101 0.112824 0.604775 F\n0.813357 0.257397 0.292974 F\n0.642823 0.637935 0.721683 F\n0.105370 0.837502 0.514992 F\n0.366543 0.885114 0.894524 F\n0.083563 0.018195 0.158544 F\n0.857508 0.281492 0.947236 F\n0.443432 0.257305 0.792939 F\n-0.005080 0.637983 0.221709 F\n0.646866 0.499966 0.084215 F\n0.555726 0.740962 0.206386 F\n0.852783 0.499832 0.584226 F\n0.355473 0.360263 0.277681 F\n0.915604 0.980083 0.840743 F\n0.141637 0.716728 0.052090 F\n0.632599 0.113017 0.104777 F\n0.517977 0.884954 0.394503 F\n0.145515 0.498141 0.415256 F\n0.423524 0.281289 0.447246 F\n0.574781 0.716652 0.552068 F\n0.934440 0.018107 0.658542 F\n0.184977 0.740881 0.706411 F\n0.352305 0.498233 0.915175 F\n",
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{
"id": "jvasp-112321",
"created_at": "2022-09-04T14:38:26.538753Z",
"updated_at": "2022-09-04T14:38:26.538780Z",
"structure_string": "Sr6 Sn4 S14\n1.0\n4.009073 -0.000000 0.000000\n0.000000 11.522635 0.000000\n-0.000000 -0.000000 12.808981\nSr Sn S\n6 4 14\ndirect\n0.500000 0.115269 0.150647 Sr\n0.500000 0.884730 0.849353 Sr\n0.500000 0.384731 0.650647 Sr\n0.500000 0.615269 0.349353 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n-0.000000 0.282694 0.394115 Sn\n-0.000000 0.717306 0.605885 Sn\n-0.000000 0.217306 0.894115 Sn\n-0.000000 0.782694 0.105885 Sn\n-0.000000 0.797484 0.430455 S\n-0.000000 0.202515 0.569545 S\n-0.000000 0.702515 0.930455 S\n-0.000000 0.297484 0.069545 S\n-0.000000 0.580739 0.176708 S\n-0.000000 0.419260 0.823292 S\n0.500000 0.647338 0.706551 S\n-0.000000 0.080740 0.323292 S\n0.500000 0.852662 0.206551 S\n0.500000 0.147338 0.793449 S\n0.000000 0.000000 0.000000 S\n0.500000 0.352662 0.293449 S\n-0.000000 0.919260 0.676708 S\n-0.000000 0.500000 0.500000 S\n",
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{
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"created_at": "2022-09-04T14:38:06.066275Z",
"updated_at": "2022-09-04T14:38:06.066301Z",
"structure_string": "Yb1 Mg16 Al12\n1.0\n7.477749 -4.317280 3.052779\n-0.000000 8.634562 3.052779\n-7.477749 -4.317280 3.052779\nYb Mg Al\n1 16 12\ndirect\n0.000000 0.000000 0.000000 Yb\n0.396168 0.396168 0.714749 Mg\n0.285253 0.681419 0.681421 Mg\n0.645776 0.645776 0.645776 Mg\n0.000000 0.318580 0.603831 Mg\n0.318580 0.999999 0.603832 Mg\n0.396168 0.714749 0.396168 Mg\n0.714749 0.396168 0.396168 Mg\n0.681420 0.285253 0.681420 Mg\n0.603832 0.999999 0.318580 Mg\n0.999999 0.603831 0.318580 Mg\n0.681421 0.681419 0.285253 Mg\n0.000000 0.354223 0.000000 Mg\n0.354223 0.000000 0.000000 Mg\n0.603831 0.318580 0.000000 Mg\n0.318580 0.603831 0.999999 Mg\n0.000000 0.000000 0.354223 Mg\n0.630542 0.999999 0.812509 Al\n0.999999 0.812508 0.630542 Al\n0.812509 0.999999 0.630542 Al\n0.369459 0.181967 0.369459 Al\n0.181967 0.369459 0.369459 Al\n0.630542 0.812508 0.999999 Al\n0.187491 0.818031 0.187491 Al\n0.369459 0.369459 0.181967 Al\n0.812509 0.630541 0.999999 Al\n0.999999 0.630541 0.812509 Al\n0.818032 0.187490 0.187491 Al\n0.187491 0.187490 0.818032 Al\n",
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{
"id": "jvasp-27257",
"created_at": "2022-09-04T14:37:50.815143Z",
"updated_at": "2022-09-04T14:37:50.815169Z",
"structure_string": "Fe2 Te2 Br14\n1.0\n6.747238 0.044797 -0.054240\n1.047412 8.690964 -0.023398\n2.309778 0.636040 10.070773\nFe Te Br\n2 2 14\ndirect\n0.498154 0.121204 0.119586 Fe\n0.769614 0.548329 0.557159 Fe\n0.951011 0.505446 0.082359 Te\n0.192978 0.936123 0.543699 Te\n0.331306 0.185594 0.572099 Br\n0.739196 0.340285 0.708199 Br\n0.670500 0.483974 0.364100 Br\n0.556952 0.762477 0.654758 Br\n0.113719 0.604399 0.501571 Br\n0.640650 0.626859 -0.005815 Br\n0.067575 0.756904 0.129627 Br\n0.975755 0.919966 0.776291 Br\n0.407130 0.050560 0.933998 Br\n0.492681 0.905064 0.275538 Br\n0.285854 0.332760 0.219557 Br\n0.843583 0.175865 0.065573 Br\n0.192947 0.476891 0.859287 Br\n0.910803 0.050599 0.424907 Br\n",
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{
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"structure_string": "Mg4 In8 S16\n1.0\n3.738743 0.000000 0.000000\n0.000000 12.367741 0.000000\n0.000000 0.000000 12.785797\nMg In S\n4 8 16\ndirect\n0.749999 0.118554 0.439979 Mg\n0.250000 0.881446 0.560021 Mg\n0.250000 0.381446 0.939979 Mg\n0.749999 0.618554 0.060021 Mg\n0.250000 0.645627 0.796867 In\n0.749999 0.354373 0.203133 In\n0.250000 0.145627 0.703133 In\n0.749999 0.854373 0.296867 In\n0.749999 0.389061 0.585259 In\n0.749999 0.889061 0.914741 In\n0.250000 0.110939 0.085259 In\n0.250000 0.610939 0.414741 In\n0.250000 0.218731 0.259751 S\n0.250000 0.744539 0.981253 S\n0.749999 0.255460 0.018747 S\n0.250000 0.718731 0.240250 S\n0.749999 0.281269 0.759751 S\n0.749999 0.781269 0.740250 S\n0.250000 0.531627 0.617384 S\n0.250000 0.982132 0.384708 S\n0.749999 0.968373 0.117384 S\n0.250000 0.031627 0.882616 S\n0.749999 0.517867 0.884708 S\n0.250000 0.482133 0.115292 S\n0.250000 0.244539 0.518747 S\n0.749999 0.017867 0.615292 S\n0.749999 0.468373 0.382616 S\n0.749999 0.755460 0.481253 S\n",
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"formula_reduced": "Mg(InS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.8164212842857141,
"spacegroup": 62
},
{
"id": "jvasp-51636",
"created_at": "2022-09-04T14:38:35.598311Z",
"updated_at": "2022-09-04T14:38:35.598337Z",
"structure_string": "Nd6 Cu2 Si2 Se14\n1.0\n5.303187 -9.185390 0.000000\n5.303188 9.185390 0.000000\n0.000000 0.000000 6.068425\nNd Cu Si Se\n6 2 2 14\ndirect\n0.643884 0.772383 0.249084 Nd\n0.128500 0.356116 0.249084 Nd\n0.227617 0.871500 0.249084 Nd\n0.772383 0.128500 0.749084 Nd\n0.356116 0.227617 0.749084 Nd\n0.871500 0.643884 0.749084 Nd\n0.000000 0.000000 0.721320 Cu\n0.000000 0.000000 0.221321 Cu\n0.333333 0.666667 0.835273 Si\n0.666667 0.333333 0.335273 Si\n0.895581 0.417634 0.484295 Se\n0.257306 0.164491 0.232662 Se\n0.522052 0.104419 0.484295 Se\n0.092815 0.257306 0.732661 Se\n0.907185 0.742694 0.232662 Se\n0.666667 0.333333 0.961683 Se\n0.742694 0.835510 0.732661 Se\n0.582367 0.477949 0.484295 Se\n0.104419 0.582367 0.984294 Se\n0.164491 0.907185 0.732661 Se\n0.477949 0.895581 0.984294 Se\n0.333333 0.666667 0.461684 Se\n0.417634 0.522052 0.984294 Se\n0.835509 0.092815 0.232662 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cu-Nd-Se-Si",
"density": 6.050419391333357,
"density_atomic": 0.04059482506419604,
"volume": 591.2083612146811,
"volume_molar": 14.834749873848892,
"formula_full": "Nd6 Cu2 Si2 Se14",
"formula_reduced": "Nd3CuSiSe7",
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{
"id": "jvasp-32132",
"created_at": "2022-09-04T14:38:07.667511Z",
"updated_at": "2022-09-04T14:38:07.667529Z",
"structure_string": "Sm1 Mg16 Al12\n1.0\n7.477205 -4.316966 3.052556\n-0.000000 8.633932 3.052556\n-7.477205 -4.316966 3.052556\nSm Mg Al\n1 16 12\ndirect\n0.000000 0.000000 0.000000 Sm\n0.396273 0.396272 0.715859 Mg\n0.284143 0.680415 0.680416 Mg\n0.641263 0.641263 0.641263 Mg\n0.000000 0.319586 0.603728 Mg\n0.319586 0.000000 0.603727 Mg\n0.715859 0.396272 0.396273 Mg\n0.396273 0.715858 0.396273 Mg\n0.680415 0.284142 0.680415 Mg\n0.000000 0.603728 0.319586 Mg\n0.603727 0.000000 0.319586 Mg\n0.680416 0.680415 0.284143 Mg\n0.603728 0.319586 0.000000 Mg\n0.319586 0.603728 0.000000 Mg\n0.000000 0.358737 0.000000 Mg\n0.358736 0.000000 0.000000 Mg\n0.000000 0.000000 0.358736 Mg\n0.000001 0.629907 0.812067 Al\n0.000001 0.812066 0.629908 Al\n0.812067 0.000000 0.629908 Al\n0.370096 0.182159 0.370096 Al\n0.182160 0.370094 0.370096 Al\n0.629908 0.812066 0.000001 Al\n0.817841 0.187934 0.187934 Al\n0.370096 0.370094 0.182160 Al\n0.812067 0.629907 0.000001 Al\n0.629908 0.000000 0.812067 Al\n0.187934 0.817840 0.187934 Al\n0.187934 0.187934 0.817841 Al\n",
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],
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"formula_full": "Sm1 Mg16 Al12",
"formula_reduced": "Sm(Mg4Al3)4",
"formula_anonymous": "AB12C16",
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"spacegroup": 217
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}