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{
"id": "jvasp-58913",
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"structure_string": "K2 Bi8 Se13\n1.0\n4.206069 0.000979 -0.000021\n-0.002585 12.207945 0.093506\n-2.102948 -0.457621 13.711145\nK Bi Se\n2 8 13\ndirect\n0.586677 0.049951 0.173342 K\n0.413324 0.950049 0.826658 K\n0.558920 0.377914 0.117825 Bi\n0.281115 0.133689 0.562267 Bi\n0.718886 0.866310 0.437733 Bi\n0.074961 0.705575 0.149960 Bi\n0.925039 0.294425 0.850040 Bi\n0.188755 0.450912 0.377504 Bi\n0.811246 0.549088 0.622496 Bi\n0.441081 0.622086 0.882175 Bi\n0.482298 0.195915 0.964525 Se\n0.517703 0.804085 0.035475 Se\n0.370491 0.430035 0.740954 Se\n0.746886 0.355964 0.493748 Se\n0.253115 0.644035 0.506252 Se\n0.000001 0.500000 0.000000 Se\n0.140632 0.882908 0.281253 Se\n0.708058 0.089997 0.416141 Se\n0.291943 0.910003 0.583859 Se\n0.111482 0.268302 0.222947 Se\n0.859368 0.117092 0.718747 Se\n0.629510 0.569964 0.259046 Se\n0.888519 0.731698 0.777053 Se\n",
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"structure_string": "Ni5 Se4 Br2 O12\n1.0\n6.244640 0.013676 1.748055\n0.326397 7.019223 2.869615\n0.081391 -0.059226 7.680023\nNi Se Br O\n5 4 2 12\ndirect\n0.368908 0.309802 0.582269 Ni\n0.822906 0.873900 0.648106 Ni\n0.500000 0.000000 0.000000 Ni\n0.631092 0.690198 0.417731 Ni\n0.177094 0.126100 0.351894 Ni\n0.840752 0.307886 0.691248 Se\n0.159248 0.692113 0.308752 Se\n0.290331 0.833703 0.773866 Se\n0.709670 0.166297 0.226134 Se\n0.705313 0.659012 0.020011 Br\n0.294688 0.340988 0.979989 Br\n0.338412 0.595518 0.456785 O\n0.230645 0.927911 0.211719 O\n0.662560 0.953611 0.207738 O\n0.769355 0.072088 0.788281 O\n0.918890 0.696862 0.481368 O\n0.081111 0.303138 0.518632 O\n0.457310 0.202925 0.367999 O\n0.337440 0.046389 0.792262 O\n0.861481 0.094450 0.394850 O\n0.542690 0.797075 0.632000 O\n0.661588 0.404481 0.543215 O\n0.138519 0.905550 0.605150 O\n",
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{
"id": "jvasp-42920",
"created_at": "2022-09-04T14:36:05.807197Z",
"updated_at": "2022-09-04T14:36:05.807224Z",
"structure_string": "Li3 Fe4 B4 O12\n1.0\n-5.207540 0.008542 0.054497\n2.592297 4.489021 -0.127999\n0.040368 -0.029243 -9.807383\nLi Fe B O\n3 4 4 12\ndirect\n0.009017 0.343818 0.354166 Li\n0.986050 0.346560 0.827134 Li\n0.994021 0.657288 0.105518 Li\n0.338943 0.313105 0.622373 Fe\n0.322509 0.005943 0.859503 Fe\n0.664824 0.988758 0.122909 Fe\n0.675780 0.677383 0.370183 Fe\n0.669996 0.678166 0.876635 B\n0.673791 0.985650 0.621313 B\n0.328779 0.001151 0.366416 B\n0.325829 0.322159 0.121600 B\n0.596027 0.576407 0.150143 O\n0.601641 0.022701 0.339245 O\n0.925819 0.660893 0.886658 O\n0.071564 0.735519 0.351466 O\n0.941328 0.240719 0.633805 O\n0.649736 0.724147 0.575902 O\n0.417800 0.988521 0.658851 O\n0.401732 0.429977 0.841568 O\n0.676937 0.944342 0.905393 O\n0.325348 0.065019 0.084680 O\n0.067178 0.330089 0.135384 O\n0.324086 0.257204 0.402437 O\n",
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{
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"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335712 4.335713 4.469798\n4.335712 -4.335713 4.469798\n4.335713 4.335712 -4.469798\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.985182 0.028049 0.650940 Na\n0.377108 0.334241 0.349059 Na\n0.971951 0.622892 0.957134 Na\n0.665759 0.014818 0.042866 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.749680 0.509571 0.267977 Si\n0.241594 0.481702 0.732022 Si\n0.518297 0.250320 0.759891 Si\n0.490429 0.758406 0.240109 Si\n0.000000 0.000000 0.000000 Cl\n0.410750 0.693817 0.982185 O\n0.571434 0.589250 0.283067 O\n0.690292 0.996926 0.389168 O\n0.698877 0.309709 0.306634 O\n0.003074 0.392242 0.693365 O\n0.990084 0.717176 0.433470 O\n0.283706 0.556613 0.566529 O\n0.282824 0.716294 0.272907 O\n0.443387 0.009916 0.727093 O\n0.306183 0.288367 0.716933 O\n0.711633 0.428566 0.017815 O\n0.607758 0.301123 0.610831 O\n",
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"updated_at": "2022-09-04T14:38:34.913704Z",
"structure_string": "Er4 Ga16 Co3\n1.0\n5.988724 -0.000000 0.000000\n0.000000 5.988724 0.000000\n0.000000 -0.000000 11.043707\nEr Ga Co\n4 16 3\ndirect\n0.000000 0.500000 0.195265 Er\n0.000000 0.500000 0.804735 Er\n0.500000 0.000000 0.804735 Er\n0.500000 0.000000 0.195265 Er\n0.750266 0.249733 0.383818 Ga\n0.249733 0.750266 0.383818 Ga\n0.249733 0.249733 0.616182 Ga\n0.750266 0.750266 0.616182 Ga\n0.750266 0.249733 0.616182 Ga\n0.249733 0.750266 0.616182 Ga\n0.750266 0.750266 0.383818 Ga\n0.249733 0.249733 0.383818 Ga\n0.719559 0.280441 0.000000 Ga\n0.280441 0.719559 0.000000 Ga\n0.719559 0.719559 0.000000 Ga\n0.280441 0.280441 0.000000 Ga\n0.500000 0.500000 0.804645 Ga\n0.500000 0.500000 0.195355 Ga\n0.000000 0.000000 0.781940 Ga\n0.000000 0.000000 0.218060 Ga\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n",
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"created_at": "2022-09-04T14:38:48.420679Z",
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"structure_string": "Mg6 V1 H16\n1.0\n5.721330 -0.000000 3.303211\n1.907110 5.394121 3.303211\n-0.000000 -0.000000 6.606422\nMg V H\n6 1 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n0.000000 0.000000 0.000000 V\n0.357337 0.927992 0.357336 H\n0.357336 0.357336 0.927991 H\n0.642664 0.642663 0.642663 H\n0.072008 0.642663 0.642663 H\n0.642664 0.072008 0.642663 H\n0.642664 0.642663 0.072008 H\n0.110237 0.110237 0.110237 H\n0.110237 0.110237 0.669290 H\n0.110237 0.669290 0.110237 H\n0.927992 0.357336 0.357336 H\n0.889763 0.889763 0.889762 H\n0.330710 0.889763 0.889763 H\n0.889763 0.330710 0.889763 H\n0.889763 0.889763 0.330709 H\n0.669290 0.110237 0.110237 H\n0.357336 0.357336 0.357336 H\n",
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"structure_string": "Pr6 Mg1 Ge2 S14\n1.0\n10.282873 0.000000 0.000000\n-5.141436 8.905229 0.000000\n-0.000000 -0.000000 5.808784\nPr Mg Ge S\n6 1 2 14\ndirect\n0.230275 0.357765 0.241938 Pr\n0.127490 0.769725 0.241938 Pr\n0.642234 0.872510 0.241938 Pr\n0.770955 0.642678 0.750492 Pr\n0.871722 0.229044 0.750492 Pr\n0.357322 0.128278 0.750492 Pr\n0.000000 0.000000 0.481252 Mg\n0.333333 0.666667 0.822349 Ge\n0.666666 0.333333 0.332369 Ge\n0.583731 0.103493 0.484019 S\n0.104063 0.519397 0.977062 S\n0.480603 0.584666 0.977062 S\n0.415334 0.895936 0.977062 S\n0.666666 0.333333 0.953558 S\n0.333333 0.666667 0.444498 S\n0.839872 0.752314 0.240593 S\n0.752333 0.910028 0.718781 S\n0.089972 0.842306 0.718781 S\n0.519761 0.416268 0.484019 S\n0.247686 0.087560 0.240593 S\n0.912440 0.160127 0.240593 S\n0.157694 0.247666 0.718781 S\n0.896506 0.480239 0.484019 S\n",
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"structure_string": "La6 Mg1 Ge2 S14\n1.0\n10.379257 0.000000 0.000000\n-5.189628 8.988700 0.000000\n-0.000000 -0.000000 5.836360\nLa Mg Ge S\n6 1 2 14\ndirect\n0.564625 0.024050 0.246237 La\n0.975950 0.540575 0.246237 La\n0.459425 0.435375 0.246237 La\n0.103698 0.309666 0.754758 La\n0.690334 0.794033 0.754758 La\n0.205967 0.896301 0.754758 La\n0.333333 0.666667 0.487279 Mg\n0.666667 0.333333 0.827449 Ge\n0.000000 0.000000 0.337338 Ge\n0.173681 0.421261 0.247118 S\n0.421660 0.509208 0.724688 S\n0.087549 0.578340 0.724688 S\n0.490792 0.912451 0.724688 S\n0.000000 0.000000 0.959893 S\n0.666667 0.333333 0.451028 S\n0.747714 0.561044 0.979333 S\n0.854055 0.082383 0.486170 S\n0.228328 0.145946 0.486170 S\n0.578739 0.752419 0.247118 S\n0.813330 0.252286 0.979333 S\n0.438956 0.186670 0.979333 S\n0.917618 0.771672 0.486170 S\n0.247581 0.826319 0.247118 S\n",
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"created_at": "2022-09-04T14:38:53.899592Z",
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"structure_string": "Li7 Sn4 O12\n1.0\n5.350724 0.000536 0.480929\n-2.748946 4.590593 0.480929\n0.004331 0.007643 9.999537\nLi Sn O\n7 4 12\ndirect\n0.842070 0.695966 0.252543 Li\n0.304033 0.157928 0.747458 Li\n0.146769 0.296503 0.255025 Li\n0.703495 0.853230 0.744976 Li\n0.915052 0.084948 0.000000 Li\n0.008428 0.537225 0.736121 Li\n0.462772 0.991571 0.263880 Li\n0.419329 0.580670 0.500000 Sn\n0.585490 0.414509 0.000000 Sn\n0.751611 0.248389 0.500000 Sn\n0.252304 0.747695 0.000000 Sn\n0.042144 0.247576 0.627143 O\n0.752422 0.957855 0.372857 O\n0.606463 0.118794 0.884618 O\n0.881205 0.393536 0.115383 O\n0.417744 0.872237 0.624925 O\n0.499928 0.329500 0.374679 O\n0.305429 0.465350 0.884406 O\n0.534648 0.694570 0.115595 O\n0.670499 0.500071 0.625321 O\n0.226363 0.038980 0.122260 O\n0.127762 0.582255 0.375076 O\n0.961019 0.773637 0.877741 O\n",
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"id": "jvasp-26743",
"created_at": "2022-09-04T14:38:17.542905Z",
"updated_at": "2022-09-04T14:38:17.542926Z",
"structure_string": "Na2 Cd3 P4 O14\n1.0\n5.705605 0.013982 -0.018629\n2.649832 6.552346 0.005999\n1.010808 1.501231 7.711327\nNa Cd P O\n2 3 4 14\ndirect\n0.582722 0.008713 0.682921 Na\n0.417277 0.991287 0.317080 Na\n0.188820 0.536126 0.308573 Cd\n0.000000 0.000000 0.000000 Cd\n0.811180 0.463874 0.691428 Cd\n0.194985 0.737969 0.665286 P\n0.653560 0.671618 0.076238 P\n0.346439 0.328382 0.923762 P\n0.805014 0.262031 0.334715 P\n0.373274 0.760545 0.142346 O\n0.187288 0.238141 0.843671 O\n0.812711 0.761859 0.156329 O\n0.626725 0.239455 0.857654 O\n0.448238 0.738568 0.574088 O\n0.313602 0.301717 0.118414 O\n0.686397 0.698283 0.881587 O\n0.946127 0.342312 0.439315 O\n0.968769 0.058854 0.278716 O\n0.031230 0.941146 0.721285 O\n0.551761 0.261432 0.425913 O\n0.252872 0.574486 0.850557 O\n0.053872 0.657688 0.560685 O\n0.747127 0.425514 0.149443 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Na",
"Cd",
"P",
"O"
],
"chemical_system": "Cd-Na-O-P",
"density": 4.215328437931574,
"density_atomic": 0.07986083675111784,
"volume": 288.000989417107,
"volume_molar": 7.540793466474299,
"formula_full": "Na2 Cd3 P4 O14",
"formula_reduced": "Na2Cd3(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy_above_hull": 2.0409847065217392,
"spacegroup": 2
}
]
}