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{
"id": "jvasp-34672",
"created_at": "2022-09-04T14:38:08.532358Z",
"updated_at": "2022-09-04T14:38:08.532385Z",
"structure_string": "Ca4 Bi2 As2 O12\n1.0\n5.614676 0.000000 0.000000\n0.000000 7.117716 -2.100274\n-0.000000 0.051908 7.420939\nCa Bi As O\n4 2 2 12\ndirect\n0.763387 0.698224 0.907919 Ca\n0.763387 0.092082 0.301777 Ca\n0.263387 0.907919 0.698224 Ca\n0.263387 0.301777 0.092082 Ca\n0.251696 0.407346 0.592655 Bi\n0.751697 0.592655 0.407346 Bi\n0.803655 0.182281 0.817720 As\n0.303655 0.817720 0.182281 As\n0.423910 0.597815 0.086900 O\n0.423348 0.952769 0.047232 O\n0.011608 0.658334 0.650802 O\n0.497492 0.188826 0.811174 O\n0.011608 0.349199 0.341666 O\n0.923910 0.402186 0.913101 O\n0.511608 0.341666 0.349199 O\n0.423910 0.913101 0.402186 O\n0.923349 0.047232 0.952769 O\n0.511608 0.650802 0.658334 O\n0.997493 0.811175 0.188827 O\n0.923910 0.086900 0.597815 O\n",
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{
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"created_at": "2022-09-04T14:38:16.366825Z",
"updated_at": "2022-09-04T14:38:16.366860Z",
"structure_string": "Mg2 Fe2 Ge4 O12\n1.0\n5.091518 -0.248802 0.869760\n0.986275 6.539438 0.651797\n-0.355296 0.004608 6.635930\nMg Fe Ge O\n2 2 4 12\ndirect\n0.750000 0.272324 0.727677 Mg\n0.250001 0.727677 0.272324 Mg\n0.750001 0.918898 0.081102 Fe\n0.249999 0.081103 0.918898 Fe\n0.787609 0.402282 0.204263 Ge\n0.712392 0.795738 0.597719 Ge\n0.212391 0.597719 0.795737 Ge\n0.287609 0.204263 0.402281 Ge\n0.636136 0.975699 0.783401 O\n0.863865 0.216600 0.024302 O\n0.613710 0.634498 0.137785 O\n0.886292 0.862216 0.365502 O\n0.386291 0.365503 0.862215 O\n0.897263 0.565922 0.706426 O\n0.102738 0.434079 0.293575 O\n0.397263 0.706426 0.565921 O\n0.136135 0.783401 0.975698 O\n0.602738 0.293575 0.434079 O\n0.113709 0.137785 0.634498 O\n0.363865 0.024302 0.216599 O\n",
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"formula_full": "Mg2 Fe2 Ge4 O12",
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{
"id": "jvasp-117389",
"created_at": "2022-09-04T14:38:27.181874Z",
"updated_at": "2022-09-04T14:38:27.181894Z",
"structure_string": "Ca3 Tb1 Mn4 O12\n1.0\n7.496390 -0.000000 0.000000\n0.000000 5.281788 0.012758\n-0.000000 0.002600 5.383361\nTb Ca Mn O\n1 3 4 12\ndirect\n-0.000000 0.488865 0.444934 Tb\n-0.000000 0.009959 0.952612 Ca\n0.500000 0.508786 0.545247 Ca\n0.500000 0.989214 0.047005 Ca\n0.251986 0.998281 0.500417 Mn\n0.747921 0.501263 0.996491 Mn\n0.748014 0.998281 0.500417 Mn\n0.252079 0.501263 0.996491 Mn\n-0.000000 0.916373 0.517011 O\n-0.000000 0.576568 0.017213 O\n0.206681 0.295808 0.705754 O\n0.796435 0.213535 0.215021 O\n0.716128 0.703201 0.295399 O\n0.793319 0.295808 0.705754 O\n0.283872 0.703201 0.295399 O\n0.710073 0.794525 0.792895 O\n0.500000 0.421469 0.983850 O\n0.203565 0.213535 0.215021 O\n0.289927 0.794525 0.792895 O\n0.500000 0.075541 0.480175 O\n",
"nsites": 20,
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"elements": [
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"formula_anonymous": "AB3C4D12",
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"spacegroup": 6
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{
"id": "jvasp-112297",
"created_at": "2022-09-04T14:38:26.860665Z",
"updated_at": "2022-09-04T14:38:26.860688Z",
"structure_string": "Nd4 B4 S12\n1.0\n6.022498 -0.000000 0.000000\n0.000000 7.536234 0.000000\n-0.000000 -0.000000 8.938830\nNd B S\n4 4 12\ndirect\n0.930713 0.385902 0.257670 Nd\n0.069287 0.614098 0.757670 Nd\n0.430713 0.114098 0.757670 Nd\n0.569287 0.885901 0.257670 Nd\n0.097350 0.854992 0.428586 B\n0.902651 0.145008 0.928586 B\n0.597350 0.645008 0.928586 B\n0.402651 0.354992 0.428586 B\n0.635654 0.204108 0.460052 S\n0.364346 0.795891 0.960051 S\n0.663387 0.174736 0.051796 S\n0.336613 0.825263 0.551796 S\n0.163387 0.325264 0.551796 S\n0.400099 0.501071 0.267976 S\n0.900099 0.998928 0.767976 S\n0.099901 0.001071 0.267976 S\n0.864346 0.704108 0.460052 S\n0.599901 0.498928 0.767976 S\n0.836613 0.674736 0.051796 S\n0.135654 0.295891 0.960051 S\n",
"nsites": 20,
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"volume": 405.7062677448308,
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"formula_full": "Nd4 B4 S12",
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{
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"created_at": "2022-09-04T14:38:26.789838Z",
"updated_at": "2022-09-04T14:38:26.789867Z",
"structure_string": "Ba2 H10 Cl2 O6\n1.0\n4.532074 -0.000000 -0.000000\n0.000000 4.532074 0.000000\n0.000000 -0.000000 11.476453\nBa H Cl O\n2 10 2 6\ndirect\n0.500000 0.000000 0.818969 Ba\n0.000000 0.500000 0.181031 Ba\n0.500000 0.000000 0.519949 H\n0.000000 0.500000 0.480051 H\n0.500000 0.317935 0.375407 H\n0.182064 0.000000 0.375407 H\n0.500000 0.682064 0.375407 H\n0.000000 0.817935 0.624593 H\n0.000000 0.182064 0.624593 H\n0.317935 0.500000 0.624593 H\n0.682064 0.500000 0.624593 H\n0.817935 0.000000 0.375407 H\n0.000000 0.500000 0.903453 Cl\n0.500000 0.000000 0.096546 Cl\n0.000000 0.500000 0.564895 O\n0.500000 0.500000 0.676930 O\n0.000000 0.000000 0.676930 O\n0.000000 0.000000 0.323070 O\n0.500000 0.500000 0.323070 O\n0.500000 0.000000 0.435105 O\n",
"nsites": 20,
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"volume": 235.72284133489643,
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"formula_full": "Ba2 H10 Cl2 O6",
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"formula_anonymous": "ABC3D5",
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"spacegroup": 129
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{
"id": "jvasp-29496",
"created_at": "2022-09-04T14:38:04.333633Z",
"updated_at": "2022-09-04T14:38:04.333654Z",
"structure_string": "Ag2 Pb8 Cl2 O8\n1.0\n6.345376 0.000000 -0.000000\n-0.000000 8.285338 0.000002\n0.000000 -0.000002 8.285338\nAg Pb Cl O\n2 8 2 8\ndirect\n0.914311 0.750000 0.750000 Ag\n0.085690 0.250000 0.250000 Ag\n0.234295 0.602955 0.062221 Pb\n0.765706 0.937779 0.102955 Pb\n0.765706 0.562221 0.397045 Pb\n0.765706 0.397045 0.937779 Pb\n0.234295 0.062221 0.897045 Pb\n0.234295 0.437779 0.602955 Pb\n0.234295 0.897045 0.437779 Pb\n0.765706 0.102955 0.562221 Pb\n0.488862 0.250000 0.250000 Cl\n0.511139 0.750000 0.750000 Cl\n0.919714 0.993507 0.340774 O\n0.080286 0.840774 0.006493 O\n0.080286 0.006493 0.659226 O\n0.080286 0.659226 0.493507 O\n0.080286 0.493507 0.840774 O\n0.919714 0.506493 0.159226 O\n0.919714 0.340774 0.506493 O\n0.919714 0.159226 0.993507 O\n",
"nsites": 20,
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{
"id": "jvasp-55702",
"created_at": "2022-09-04T14:38:09.751988Z",
"updated_at": "2022-09-04T14:38:09.752008Z",
"structure_string": "Tc2 H8 N2 O8\n1.0\n5.577592 -0.000004 -2.228232\n-0.890169 5.506098 -2.228236\n-0.244490 -0.287187 7.482889\nTc H N O\n2 8 2 8\ndirect\n0.125000 0.375000 0.250000 Tc\n0.875000 0.625000 0.750000 Tc\n0.279558 0.207365 0.650712 H\n0.720442 0.792635 0.349288 H\n0.707365 0.871155 0.150712 H\n0.556652 0.220442 0.849288 H\n0.371154 0.943347 0.650712 H\n0.443347 0.779558 0.150712 H\n0.628845 0.056653 0.349288 H\n0.292635 0.128845 0.849288 H\n0.625000 0.875001 0.250000 N\n0.375000 0.125000 0.750000 N\n0.843150 0.416787 0.090272 O\n0.916786 0.747123 0.590272 O\n0.156850 0.583214 0.909727 O\n0.326514 0.656850 0.409728 O\n0.083214 0.252878 0.409728 O\n0.247122 0.173486 0.090272 O\n0.673486 0.343150 0.590272 O\n0.752877 0.826514 0.909728 O\n",
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"elements": [
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"volume_molar": 6.704653296998795,
"formula_full": "Tc2 H8 N2 O8",
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{
"id": "jvasp-112312",
"created_at": "2022-09-04T14:38:26.964131Z",
"updated_at": "2022-09-04T14:38:26.964155Z",
"structure_string": "Tb8 S12\n1.0\n3.902033 -0.000000 0.000000\n0.000000 7.318159 0.000000\n-0.000000 -0.000000 15.228795\nTb S\n8 12\ndirect\n0.250000 0.766415 0.457037 Tb\n0.250000 0.266415 0.042963 Tb\n0.749999 0.233585 0.542963 Tb\n0.749999 0.733585 0.957037 Tb\n0.250000 0.140703 0.795706 Tb\n0.250000 0.640703 0.704294 Tb\n0.749999 0.859297 0.204294 Tb\n0.749999 0.359297 0.295706 Tb\n0.250000 0.876308 0.067421 S\n0.250000 0.376308 0.432579 S\n0.749999 0.349997 0.718417 S\n0.749999 0.849997 0.781583 S\n0.250000 0.650003 0.281583 S\n0.250000 0.508726 0.891713 S\n0.749999 0.491274 0.108286 S\n0.749999 0.991274 0.391713 S\n0.749999 0.623692 0.567420 S\n0.250000 0.008726 0.608286 S\n0.250000 0.150003 0.218417 S\n0.749999 0.123692 0.932579 S\n",
"nsites": 20,
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"density": 6.324104650116453,
"density_atomic": 0.04599087539990522,
"volume": 434.8688696636815,
"volume_molar": 13.09420772628392,
"formula_full": "Tb8 S12",
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"spacegroup": 62
},
{
"id": "jvasp-117396",
"created_at": "2022-09-04T14:38:27.294923Z",
"updated_at": "2022-09-04T14:38:27.294943Z",
"structure_string": "Zn2 Cu2 Si4 O12\n1.0\n6.528099 -0.008921 1.888233\n-0.130080 6.526809 1.888233\n-0.028826 -0.029366 5.278862\nZn Cu Si O\n2 2 4 12\ndirect\n0.763046 0.236954 0.749999 Zn\n0.236954 0.763046 0.249999 Zn\n0.895607 0.104393 0.249999 Cu\n0.104393 0.895607 0.749999 Cu\n0.386594 0.216171 0.243415 Si\n0.783829 0.613406 0.256584 Si\n0.216171 0.386594 0.743415 Si\n0.613406 0.783829 0.756584 Si\n0.790575 0.967661 0.634393 O\n0.032338 0.209424 0.865606 O\n0.137518 0.614930 0.626962 O\n0.385069 0.862482 0.873037 O\n0.862482 0.385070 0.373037 O\n0.677321 0.615816 0.011313 O\n0.322679 0.384183 0.988686 O\n0.615816 0.677321 0.511313 O\n0.209424 0.032339 0.365606 O\n0.384184 0.322679 0.488686 O\n0.614930 0.137518 0.126962 O\n0.967661 0.790576 0.134392 O\n",
"nsites": 20,
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],
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"density": 4.137717856773442,
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"volume": 225.6387428312331,
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"formula_full": "Zn2 Cu2 Si4 O12",
"formula_reduced": "ZnCu(SiO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-112291",
"created_at": "2022-09-04T14:38:26.668297Z",
"updated_at": "2022-09-04T14:38:26.668327Z",
"structure_string": "Pr4 Si2 C2 N4 O8\n1.0\n6.209773 0.047341 1.930967\n1.731380 6.490113 0.546917\n0.010911 -0.030583 6.789360\nPr Si C N O\n4 2 2 4 8\ndirect\n0.543767 0.680307 0.214091 Pr\n0.456233 0.319693 0.785910 Pr\n0.935950 0.762326 0.668562 Pr\n0.064050 0.237674 0.331439 Pr\n0.041598 0.704336 0.185808 Si\n0.958401 0.295664 0.814193 Si\n0.434973 0.820962 0.695789 C\n0.565026 0.179038 0.304212 C\n0.641822 0.297500 0.374122 N\n0.358177 0.702499 0.625879 N\n0.479188 0.068553 0.237116 N\n0.520812 0.931447 0.762885 N\n0.886245 0.131609 0.697158 O\n0.113755 0.868391 0.302843 O\n0.139926 0.387394 0.626908 O\n0.860074 0.612606 0.373093 O\n0.908707 0.777416 0.016078 O\n0.091293 0.222584 0.983923 O\n0.725314 0.483046 0.886429 O\n0.274686 0.516954 0.113571 O\n",
"nsites": 20,
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"elements": [
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"volume_molar": 8.218244819550488,
"formula_full": "Pr4 Si2 C2 N4 O8",
"formula_reduced": "Pr2SiC(NO2)2",
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},
{
"id": "jvasp-19043",
"created_at": "2022-09-04T14:38:11.566169Z",
"updated_at": "2022-09-04T14:38:11.566195Z",
"structure_string": "Sr4 Hf4 O12\n1.0\n5.783475 -0.000000 0.000000\n0.000000 5.808851 0.000000\n0.000000 0.000000 8.182323\nSr Hf O\n4 4 12\ndirect\n0.005582 0.526023 0.250000 Sr\n0.505583 0.973977 0.750000 Sr\n0.494418 0.026023 0.250000 Sr\n0.994418 0.473977 0.750000 Sr\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.000000 Hf\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.500000 Hf\n0.431125 0.514551 0.750000 O\n0.931126 0.985448 0.250000 O\n0.217928 0.281983 0.036183 O\n0.717928 0.218017 0.963816 O\n0.282072 0.781983 0.463817 O\n0.717928 0.218017 0.536183 O\n0.782073 0.718017 0.963816 O\n0.282072 0.781983 0.036183 O\n0.568875 0.485448 0.250000 O\n0.217928 0.281983 0.463817 O\n0.782073 0.718017 0.536183 O\n0.068875 0.014551 0.750000 O\n",
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"elements": [
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"density": 7.589840408731365,
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"volume": 274.8879602998605,
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"formula_full": "Sr4 Hf4 O12",
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{
"id": "jvasp-32794",
"created_at": "2022-09-04T14:38:04.299440Z",
"updated_at": "2022-09-04T14:38:04.299456Z",
"structure_string": "Nb4 Se4 Cl12\n1.0\n6.191459 0.000000 -0.961761\n0.000000 6.733385 0.000000\n-0.001336 0.000000 12.039999\nNb Se Cl\n4 4 12\ndirect\n0.073921 0.354599 0.145600 Nb\n0.073920 0.645402 0.645600 Nb\n0.926079 0.354599 0.354400 Nb\n0.926079 0.645402 0.854400 Nb\n0.174201 0.068743 0.302246 Se\n0.825799 0.068743 0.197754 Se\n0.174201 0.931258 0.802246 Se\n0.825798 0.931258 0.697754 Se\n0.747117 0.551595 0.195334 Cl\n0.841537 0.320203 0.955385 Cl\n0.747117 0.448406 0.695334 Cl\n0.841538 0.679798 0.455385 Cl\n0.361856 0.794517 0.567029 Cl\n0.638144 0.794517 0.932972 Cl\n0.158462 0.679798 0.044615 Cl\n0.252883 0.448406 0.804666 Cl\n0.361856 0.205484 0.067029 Cl\n0.638144 0.205484 0.432972 Cl\n0.252883 0.551595 0.304666 Cl\n0.158462 0.320203 0.544615 Cl\n",
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"density": 3.681801917102358,
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"volume": 501.9326114895779,
"volume_molar": 15.113544192123157,
"formula_full": "Nb4 Se4 Cl12",
"formula_reduced": "NbSeCl3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.3024309938333334,
"spacegroup": 13
}
]
}