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{
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"results": [
{
"id": "jvasp-49210",
"created_at": "2022-09-04T14:38:30.177100Z",
"updated_at": "2022-09-04T14:38:30.177116Z",
"structure_string": "Na12 Mn2 Te8\n1.0\n5.009161 -8.676121 -0.000000\n5.009161 8.676121 0.000000\n0.000000 0.000000 7.672733\nNa Mn Te\n12 2 8\ndirect\n0.298519 0.149260 0.456600 Na\n0.946908 0.473454 0.129114 Na\n0.473454 0.946908 0.629114 Na\n0.526546 0.053092 0.129114 Na\n0.526546 0.473454 0.129114 Na\n0.053092 0.526546 0.629114 Na\n0.473454 0.526546 0.629114 Na\n0.850740 0.149260 0.456600 Na\n0.850740 0.701481 0.456600 Na\n0.149260 0.298519 0.956599 Na\n0.149260 0.850740 0.956599 Na\n0.701481 0.850740 0.956599 Na\n0.666667 0.333333 0.748130 Mn\n0.333333 0.666667 0.248130 Mn\n0.815276 0.184724 0.858523 Te\n0.666667 0.333333 0.392457 Te\n0.333333 0.666667 0.892457 Te\n0.369449 0.184724 0.858523 Te\n0.184724 0.815276 0.358523 Te\n0.184724 0.369449 0.358523 Te\n0.815276 0.630551 0.858523 Te\n0.630551 0.815276 0.358523 Te\n",
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"volume": 666.9152865635771,
"volume_molar": 18.255716957643624,
"formula_full": "Na12 Mn2 Te8",
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"formula_anonymous": "AB4C6",
"energy_above_hull": 0.3251002098223619,
"spacegroup": 186
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{
"id": "jvasp-89396",
"created_at": "2022-09-04T14:36:09.417841Z",
"updated_at": "2022-09-04T14:36:09.417871Z",
"structure_string": "Na4 Cd4 H12 C12 O24\n1.0\n6.389318 -0.000000 0.000000\n0.000000 7.191735 0.000000\n0.000000 0.000000 14.499252\nNa Cd H C O\n4 4 12 12 24\ndirect\n0.750000 0.500000 0.279898 Na\n0.250000 0.500000 0.220102 Na\n0.750000 0.500000 0.779898 Na\n0.250000 0.500000 0.720102 Na\n0.750000 0.000000 0.427894 Cd\n0.250000 0.000000 0.572105 Cd\n0.750000 0.000000 0.927894 Cd\n0.250000 0.000000 0.072106 Cd\n0.693908 0.328096 0.073436 H\n0.193907 0.328096 0.926564 H\n0.306093 0.671904 0.926564 H\n0.806093 0.671904 0.073436 H\n0.500000 0.055852 0.750000 H\n0.693908 0.671904 0.573436 H\n0.193907 0.671904 0.426564 H\n0.500000 0.944149 0.250000 H\n0.306093 0.328096 0.426564 H\n0.000000 0.055852 0.250000 H\n0.000000 0.944149 0.750000 H\n0.806093 0.328096 0.573436 H\n0.859386 0.706650 0.589205 C\n0.140614 0.706650 0.910795 C\n0.140614 0.293350 0.410795 C\n0.359386 0.706650 0.410795 C\n0.000000 0.901145 0.250000 C\n0.359386 0.293350 0.910795 C\n0.500000 0.098856 0.250000 C\n0.640614 0.293350 0.589205 C\n0.500000 0.901145 0.750000 C\n0.859386 0.293350 0.089205 C\n0.000000 0.098856 0.750000 C\n0.640614 0.706650 0.089205 C\n0.103645 0.817696 0.187779 O\n0.546412 0.380608 0.650628 O\n0.103645 0.182305 0.687778 O\n0.396355 0.182305 0.187779 O\n0.061628 0.839894 0.959020 O\n0.953588 0.380608 0.150628 O\n0.546412 0.619393 0.150628 O\n0.896355 0.817696 0.312221 O\n0.938372 0.160107 0.040980 O\n0.561628 0.160107 0.540980 O\n0.953588 0.619393 0.650628 O\n0.896355 0.182305 0.812221 O\n0.561628 0.839894 0.040980 O\n0.603645 0.817696 0.812221 O\n0.438372 0.839894 0.459020 O\n0.938372 0.839894 0.540980 O\n0.046412 0.619393 0.849371 O\n0.061628 0.160107 0.459020 O\n0.603645 0.182305 0.312221 O\n0.438372 0.160107 0.959020 O\n0.453588 0.380608 0.849371 O\n0.046412 0.380608 0.349371 O\n0.396355 0.817696 0.687778 O\n0.453588 0.619393 0.349371 O\n",
"nsites": 56,
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"elements": [
"Na",
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-Na-O",
"density": 2.6962940750050692,
"density_atomic": 0.08405319938634272,
"volume": 666.2447165467338,
"volume_molar": 7.164677613662021,
"formula_full": "Na4 Cd4 H12 C12 O24",
"formula_reduced": "NaCdH3(CO2)3",
"formula_anonymous": "ABC3D3E6",
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"spacegroup": 54
},
{
"id": "jvasp-87198",
"created_at": "2022-09-04T14:36:03.794445Z",
"updated_at": "2022-09-04T14:36:03.794463Z",
"structure_string": "Ba4 V8 Cd4 O28\n1.0\n5.755142 -0.000000 0.000000\n0.000000 7.458863 0.000000\n0.000000 0.000000 15.515453\nBa V Cd O\n4 8 4 28\ndirect\n0.250000 0.142707 0.287874 Ba\n0.250000 0.357292 0.787874 Ba\n0.750000 0.857292 0.712126 Ba\n0.750000 0.642707 0.212126 Ba\n0.750000 0.304478 0.440222 V\n0.250000 0.804477 0.059778 V\n0.750000 0.195522 0.940222 V\n0.250000 0.695522 0.559778 V\n0.750000 0.164465 0.141744 V\n0.250000 0.835534 0.858256 V\n0.250000 0.664465 0.358256 V\n0.750000 0.335534 0.641744 V\n0.250000 0.119586 0.551129 Cd\n0.750000 0.880414 0.448871 Cd\n0.750000 0.619586 0.948871 Cd\n0.250000 0.380414 0.051129 Cd\n0.488998 0.698350 0.848666 O\n0.250000 0.979489 0.775015 O\n0.750000 0.020511 0.224984 O\n0.750000 0.479489 0.724984 O\n0.250000 0.520511 0.275015 O\n0.988998 0.301649 0.151334 O\n0.250000 0.920964 0.151439 O\n0.011002 0.698350 0.848666 O\n0.750000 0.079036 0.848560 O\n0.750000 0.420964 0.348561 O\n0.250000 0.579035 0.651439 O\n0.990424 0.337087 0.942200 O\n0.490425 0.662913 0.057800 O\n0.009575 0.837087 0.557800 O\n0.509575 0.162913 0.442200 O\n0.009575 0.662913 0.057800 O\n0.511002 0.198351 0.651334 O\n0.509575 0.337087 0.942200 O\n0.490425 0.837087 0.557800 O\n0.250000 0.942837 0.964044 O\n0.750000 0.057162 0.035956 O\n0.750000 0.442838 0.535956 O\n0.250000 0.557162 0.464044 O\n0.488998 0.801649 0.348666 O\n0.988998 0.198351 0.651334 O\n0.511002 0.301649 0.151334 O\n0.990424 0.162913 0.442200 O\n0.011002 0.801649 0.348666 O\n",
"nsites": 44,
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"elements": [
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"V",
"Cd",
"O"
],
"chemical_system": "Ba-Cd-O-V",
"density": 4.623545327979813,
"density_atomic": 0.06606319025422,
"volume": 666.028991798339,
"volume_molar": 9.115728042842006,
"formula_full": "Ba4 V8 Cd4 O28",
"formula_reduced": "BaV2CdO7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.348647147272727,
"spacegroup": 62
},
{
"id": "jvasp-109496",
"created_at": "2022-09-04T14:38:17.175558Z",
"updated_at": "2022-09-04T14:38:17.175583Z",
"structure_string": "Rb8\n1.0\n11.743670 -0.107381 3.591959\n9.235135 7.255178 3.591959\n0.220396 0.075092 7.801862\nRb\n8\ndirect\n0.187556 0.687452 0.562538 Rb\n0.312549 0.812444 0.937462 Rb\n0.562346 0.062628 0.687424 Rb\n0.812444 0.312549 0.437462 Rb\n0.437654 0.937372 0.312575 Rb\n0.937372 0.437654 0.812575 Rb\n0.687451 0.187556 0.062538 Rb\n0.062628 0.562346 0.187425 Rb\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.012012567310612862,
"volume": 665.9692131699575,
"volume_molar": 50.13200429419913,
"formula_full": "Rb8",
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"formula_anonymous": "A",
"energy_above_hull": 0.0,
"spacegroup": 229
},
{
"id": "jvasp-24985",
"created_at": "2022-09-04T14:38:18.856622Z",
"updated_at": "2022-09-04T14:38:18.856646Z",
"structure_string": "K9 U6 Bi1 O24\n1.0\n8.732297 -0.000000 -0.000000\n-0.000000 8.732297 0.000000\n0.000000 -0.000000 8.732297\nK U Bi O\n9 6 1 24\ndirect\n0.000000 0.000000 0.000000 K\n0.753739 0.753739 0.753739 K\n0.246261 0.246261 0.753739 K\n0.753739 0.246261 0.246261 K\n0.246261 0.246261 0.246261 K\n0.246261 0.753739 0.246261 K\n0.753739 0.246261 0.753739 K\n0.246261 0.753739 0.753739 K\n0.753739 0.753739 0.246261 K\n0.500000 0.000000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.000000 0.500000 0.500000 U\n0.000000 0.500000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 Bi\n0.716934 0.000000 0.000000 O\n0.500000 0.745591 0.000000 O\n0.000000 0.000000 0.283066 O\n0.745591 0.500000 0.000000 O\n0.254410 0.500000 0.000000 O\n0.768860 0.500000 0.500000 O\n0.000000 0.254410 0.500000 O\n0.500000 0.231140 0.500000 O\n0.500000 0.768860 0.500000 O\n0.000000 0.745591 0.500000 O\n0.500000 0.000000 0.745591 O\n0.500000 0.000000 0.254410 O\n0.745591 0.000000 0.500000 O\n0.500000 0.500000 0.768860 O\n0.254410 0.000000 0.500000 O\n0.000000 0.283066 0.000000 O\n0.000000 0.500000 0.254410 O\n0.500000 0.500000 0.231140 O\n0.231140 0.500000 0.500000 O\n0.000000 0.716934 0.000000 O\n0.500000 0.254410 0.000000 O\n0.283066 0.000000 0.000000 O\n0.000000 0.500000 0.745591 O\n0.000000 0.000000 0.716934 O\n",
"nsites": 40,
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"elements": [
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"volume": 665.8639382899333,
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"formula_full": "K9 U6 Bi1 O24",
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"spacegroup": 221
},
{
"id": "jvasp-89041",
"created_at": "2022-09-04T14:35:51.176333Z",
"updated_at": "2022-09-04T14:35:51.176349Z",
"structure_string": "Ba4 Mg8 V8 O32\n1.0\n7.664694 0.000075 3.694616\n3.832401 8.837261 1.847374\n-0.004786 0.000074 9.808018\nBa Mg V O\n4 8 8 32\ndirect\n0.375001 0.249999 0.750002 Ba\n0.124998 0.749999 0.250000 Ba\n0.624998 0.750000 0.249999 Ba\n0.875001 0.250000 0.750001 Ba\n0.957159 0.249998 0.085680 Mg\n0.042841 0.750001 0.914320 Mg\n0.457158 0.585679 0.749998 Mg\n0.792840 0.914318 0.750002 Mg\n0.707159 0.749998 0.585681 Mg\n0.542841 0.414320 0.250002 Mg\n0.292840 0.250001 0.414319 Mg\n0.207159 0.085681 0.249999 Mg\n0.750000 0.081344 0.418656 V\n0.250000 0.418652 0.081348 V\n0.668653 0.081348 0.081346 V\n0.168653 0.581345 0.581348 V\n0.250000 0.918655 0.581345 V\n0.750000 0.581347 0.918653 V\n0.831346 0.418654 0.418653 V\n0.331346 0.918651 0.918655 V\n0.957654 0.733495 0.585756 O\n0.776910 0.414242 0.266505 O\n0.543411 0.233495 0.414244 O\n0.191148 0.266507 0.085757 O\n0.457654 0.085755 0.233497 O\n0.276910 0.766504 0.914243 O\n0.349647 0.585368 0.411108 O\n0.223089 0.585756 0.733495 O\n0.346123 0.914631 0.088891 O\n0.260757 0.088889 0.585367 O\n0.935014 0.411107 0.914632 O\n0.150352 0.088892 0.914632 O\n0.564985 0.585368 0.088892 O\n0.239242 0.914633 0.411110 O\n0.153877 0.411109 0.585369 O\n0.650352 0.414631 0.588893 O\n0.653876 0.085368 0.911110 O\n0.739242 0.911110 0.414634 O\n0.043411 0.914243 0.733495 O\n0.064986 0.588892 0.085368 O\n0.435014 0.414631 0.911108 O\n0.760757 0.085366 0.588890 O\n0.846123 0.588890 0.414631 O\n0.723089 0.233495 0.085757 O\n0.042345 0.266504 0.414244 O\n0.308851 0.414242 0.233493 O\n0.956588 0.085756 0.266505 O\n0.542345 0.914244 0.766504 O\n0.808851 0.733492 0.914243 O\n0.456588 0.766504 0.585757 O\n0.849647 0.911107 0.085368 O\n0.691148 0.585757 0.766507 O\n",
"nsites": 52,
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],
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"density_atomic": 0.0782544942272059,
"volume": 664.4985762609621,
"volume_molar": 7.695584540505977,
"formula_full": "Ba4 Mg8 V8 O32",
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"formula_anonymous": "AB2C2D8",
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},
{
"id": "jvasp-98355",
"created_at": "2022-09-04T14:35:49.538261Z",
"updated_at": "2022-09-04T14:35:49.538287Z",
"structure_string": "Ba4 Al16 O28\n1.0\n12.860491 0.000000 0.000000\n0.000000 9.239364 0.000000\n0.000000 0.000000 5.586442\nBa Al O\n4 16 28\ndirect\n0.000000 0.191220 0.884637 Ba\n0.500000 0.691220 0.115362 Ba\n0.000000 0.782737 0.384648 Ba\n0.500000 0.282737 0.615351 Ba\n0.123141 0.551755 0.879100 Al\n0.876859 0.551755 0.879100 Al\n0.376859 0.051755 0.120899 Al\n0.123143 0.422205 0.379101 Al\n0.876857 0.422205 0.379101 Al\n0.376857 0.922205 0.620899 Al\n0.623143 0.922205 0.620899 Al\n0.623140 0.051755 0.120899 Al\n0.674939 0.398747 0.067834 Al\n0.174939 0.898746 0.932165 Al\n0.825061 0.898746 0.932165 Al\n0.325057 0.575220 0.567833 Al\n0.674943 0.575220 0.567833 Al\n0.174943 0.075220 0.432167 Al\n0.825057 0.075220 0.432167 Al\n0.325061 0.398747 0.067834 Al\n0.373916 0.461995 0.341577 O\n0.873913 0.011973 0.158428 O\n0.126087 0.011973 0.158428 O\n0.626087 0.511972 0.841572 O\n0.373913 0.511972 0.841572 O\n0.133329 0.724136 0.997495 O\n0.366671 0.224136 0.002505 O\n0.866671 0.724136 0.997495 O\n0.500000 0.988183 0.198605 O\n0.000000 0.488183 0.801395 O\n0.626084 0.461995 0.341577 O\n0.633329 0.224136 0.002505 O\n0.126084 0.961994 0.658422 O\n0.185331 0.425571 0.083553 O\n0.366662 0.749828 0.502499 O\n0.633338 0.749828 0.502499 O\n0.133338 0.249828 0.497500 O\n0.866662 0.249828 0.497500 O\n0.185328 0.548391 0.583555 O\n0.814672 0.548391 0.583555 O\n0.314672 0.048391 0.416445 O\n0.685328 0.048391 0.416445 O\n0.500000 0.985760 0.698600 O\n0.814669 0.425571 0.083553 O\n0.314669 0.925571 0.916447 O\n0.685331 0.925571 0.916447 O\n0.873915 0.961994 0.658422 O\n0.000000 0.485761 0.301399 O\n",
"nsites": 48,
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"elements": [
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"density": 3.574745548294505,
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"volume": 663.7964434321511,
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"formula_full": "Ba4 Al16 O28",
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"spacegroup": 62
},
{
"id": "jvasp-59504",
"created_at": "2022-09-04T14:38:36.028401Z",
"updated_at": "2022-09-04T14:38:36.028431Z",
"structure_string": "Rb2 Mo12 Se14\n1.0\n8.426515 0.006198 5.351404\n2.943961 7.895524 5.351404\n0.008919 0.006198 9.982164\nRb Mo Se\n2 12 14\ndirect\n0.130658 0.130658 0.130658 Rb\n0.869342 0.869342 0.869340 Rb\n0.194154 0.509511 0.383933 Mo\n0.509512 0.383934 0.194154 Mo\n0.805846 0.490489 0.616065 Mo\n0.616067 0.805846 0.490488 Mo\n0.490489 0.616066 0.805845 Mo\n0.302993 0.440050 0.623760 Mo\n0.623761 0.302992 0.440049 Mo\n0.440050 0.623760 0.302992 Mo\n0.697008 0.559950 0.376239 Mo\n0.376240 0.697008 0.559950 Mo\n0.559951 0.376240 0.697007 Mo\n0.383934 0.194154 0.509511 Mo\n0.077012 0.329460 0.705162 Se\n0.670540 0.294838 0.922987 Se\n0.922989 0.670539 0.294837 Se\n0.248960 0.515290 0.876907 Se\n0.876908 0.248960 0.515289 Se\n0.515290 0.876907 0.248959 Se\n0.751041 0.484710 0.123092 Se\n0.123093 0.751040 0.484710 Se\n0.484711 0.123093 0.751040 Se\n0.280763 0.280763 0.280762 Se\n0.719238 0.719237 0.719236 Se\n0.294838 0.922988 0.670539 Se\n0.705162 0.077012 0.329460 Se\n0.329461 0.705162 0.077011 Se\n",
"nsites": 28,
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"elements": [
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],
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"volume": 663.3903162533353,
"volume_molar": 14.267963797494646,
"formula_full": "Rb2 Mo12 Se14",
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"formula_anonymous": "AB6C7",
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"spacegroup": 148
},
{
"id": "jvasp-21554",
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