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{
"id": "jvasp-87211",
"created_at": "2022-09-04T14:38:17.839324Z",
"updated_at": "2022-09-04T14:38:17.839348Z",
"structure_string": "Pb12 Br8 O8\n1.0\n5.943695 -0.000000 0.000000\n-0.000000 9.911420 0.000000\n0.000000 0.000000 12.317916\nPb Br O\n12 8 8\ndirect\n0.250000 0.077421 0.079299 Pb\n0.749999 0.922579 0.920702 Pb\n0.749999 0.577421 0.420701 Pb\n0.250000 0.422579 0.579299 Pb\n0.250000 0.366103 0.287357 Pb\n0.749999 0.633897 0.712643 Pb\n0.749999 0.866103 0.212643 Pb\n0.250000 0.133897 0.787357 Pb\n0.250000 0.790468 0.556369 Pb\n0.749999 0.209532 0.443631 Pb\n0.749999 0.290468 0.943631 Pb\n0.250000 0.709531 0.056369 Pb\n0.250000 0.693629 0.309971 Br\n0.749999 0.306371 0.690029 Br\n0.749999 0.193629 0.190029 Br\n0.250000 0.806371 0.809972 Br\n0.749999 0.927276 0.629386 Br\n0.749999 0.572724 0.129385 Br\n0.250000 0.072724 0.370615 Br\n0.250000 0.427276 0.870615 Br\n0.996457 0.112330 0.922692 O\n0.996457 0.387670 0.422692 O\n0.496457 0.612330 0.577309 O\n0.003542 0.887670 0.077308 O\n0.503542 0.112330 0.922692 O\n0.003542 0.612330 0.577309 O\n0.503542 0.387670 0.422692 O\n0.496457 0.887670 0.077308 O\n",
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{
"id": "jvasp-109155",
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"structure_string": "Ni3 Sb2 Te2\n1.0\n5.619420 0.014200 3.306186\n4.208398 3.723905 3.306186\n-0.002766 -0.001052 6.782741\nNi Sb Te\n3 2 2\ndirect\n0.254510 0.254511 0.736878 Ni\n0.746380 0.746379 0.262480 Ni\n0.996219 0.996216 0.002566 Ni\n0.876013 0.876012 0.463971 Sb\n0.369697 0.369698 0.964988 Sb\n0.126413 0.126413 0.532575 Te\n0.628009 0.628008 0.036549 Te\n",
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},
{
"id": "jvasp-46065",
"created_at": "2022-09-04T14:38:10.636276Z",
"updated_at": "2022-09-04T14:38:10.636292Z",
"structure_string": "K8 Mg8 O12\n1.0\n6.443983 -0.000000 -0.000000\n-0.000000 6.443983 -0.000000\n-0.000000 0.000000 10.306069\nK Mg O\n8 8 12\ndirect\n0.932411 0.735835 0.360195 K\n0.264165 0.067589 0.139805 K\n0.235835 0.567589 0.610195 K\n0.567589 0.235835 0.389805 K\n0.432411 0.764165 0.889805 K\n0.764165 0.432411 0.110195 K\n0.735835 0.932411 0.639805 K\n0.067589 0.264165 0.860195 K\n0.072138 0.222335 0.382513 Mg\n0.777664 0.927862 0.117487 Mg\n0.427862 0.722335 0.367487 Mg\n0.722335 0.427862 0.632513 Mg\n0.277665 0.572138 0.132513 Mg\n0.222335 0.072138 0.617487 Mg\n0.927862 0.777664 0.882513 Mg\n0.572138 0.277665 0.867487 Mg\n0.618670 0.618670 0.500000 O\n0.970405 0.263170 0.565587 O\n0.381329 0.381329 0.000000 O\n0.236830 0.470405 0.315587 O\n0.263170 0.970405 0.434414 O\n0.118671 0.881329 0.750000 O\n0.529595 0.763170 0.184414 O\n0.470405 0.236830 0.684414 O\n0.881329 0.118671 0.250000 O\n0.736830 0.029595 0.934414 O\n0.763170 0.529595 0.815587 O\n0.029595 0.736830 0.065587 O\n",
"nsites": 28,
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"volume": 427.95865883486886,
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"formula_full": "K8 Mg8 O12",
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"spacegroup": 96
},
{
"id": "jvasp-51658",
"created_at": "2022-09-04T14:38:28.847890Z",
"updated_at": "2022-09-04T14:38:28.847913Z",
"structure_string": "Ni6 Bi4 S4\n1.0\n6.576314 -0.000000 -2.325078\n-3.288158 5.695255 -2.325078\n-0.000000 -0.000000 6.975235\nNi Bi S\n6 4 4\ndirect\n0.520650 0.270651 0.250000 Ni\n0.979349 0.229350 0.749999 Ni\n0.750000 0.979350 0.229349 Ni\n0.229349 0.750001 0.979349 Ni\n0.250000 0.520651 0.270650 Ni\n0.270650 0.250000 0.520650 Ni\n0.005674 0.005674 0.005674 Bi\n0.494326 0.500000 -0.000000 Bi\n0.000000 0.494326 0.500000 Bi\n0.500000 0.000000 0.494326 Bi\n0.000000 0.959954 0.500000 S\n0.959953 0.500000 -0.000000 S\n0.500000 0.000000 0.959952 S\n0.540046 0.540047 0.540046 S\n",
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"volume": 261.2489533402579,
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"formula_full": "Ni6 Bi4 S4",
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},
{
"id": "jvasp-19105",
"created_at": "2022-09-04T14:37:05.454282Z",
"updated_at": "2022-09-04T14:37:05.454301Z",
"structure_string": "Na8 S8 O12\n1.0\n0.000000 6.389435 -0.028187\n8.096402 0.000000 0.000000\n0.000000 -1.041279 -8.429366\nNa S O\n8 8 12\ndirect\n0.876802 0.194544 0.452385 Na\n0.623197 0.694544 0.547617 Na\n0.296979 0.626054 0.083738 Na\n0.376802 0.305455 0.452384 Na\n0.796979 0.873946 0.083738 Na\n0.703020 0.373946 0.916263 Na\n0.203021 0.126054 0.916263 Na\n0.123197 0.805455 0.547616 Na\n0.700276 0.046727 0.733379 S\n0.528602 0.107393 0.209632 S\n0.471397 0.892606 0.790369 S\n0.971397 0.607393 0.790369 S\n0.299723 0.953272 0.266622 S\n0.200276 0.453272 0.733379 S\n0.799723 0.546727 0.266622 S\n0.028602 0.392607 0.209632 S\n0.163199 0.914255 0.116649 O\n0.663198 0.585744 0.116649 O\n0.820622 0.961802 0.617917 O\n0.320623 0.538198 0.617917 O\n0.179377 0.038198 0.382084 O\n0.389021 0.797224 0.336663 O\n0.679377 0.461802 0.382084 O\n0.110979 0.297224 0.663338 O\n0.610979 0.202776 0.663338 O\n0.836801 0.085744 0.883352 O\n0.336801 0.414256 0.883352 O\n0.889020 0.702776 0.336663 O\n",
"nsites": 28,
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],
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"density_atomic": 0.06417590399250948,
"volume": 436.3008272274298,
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"formula_full": "Na8 S8 O12",
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"spacegroup": 14
},
{
"id": "jvasp-50278",
"created_at": "2022-09-04T14:37:05.099085Z",
"updated_at": "2022-09-04T14:37:05.099103Z",
"structure_string": "Na4 Be4 O6\n1.0\n0.000000 4.974246 0.011575\n6.843437 0.000000 0.000000\n0.000000 -1.861569 -5.486768\nNa Be O\n4 4 6\ndirect\n0.251418 0.367178 0.888765 Na\n0.748583 0.867179 0.611235 Na\n0.251418 0.132822 0.388764 Na\n0.748583 0.632822 0.111235 Na\n0.298672 0.521580 0.490993 Be\n0.298672 0.978420 0.990994 Be\n0.701328 0.021580 0.009006 Be\n0.701328 0.478420 0.509006 Be\n-0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.419402 0.054864 0.787409 O\n0.580599 0.554865 0.712591 O\n0.419402 0.445136 0.287409 O\n0.580599 0.945136 0.212590 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 1.9931048817232804,
"density_atomic": 0.0750158301843405,
"volume": 186.62727541103035,
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"formula_full": "Na4 Be4 O6",
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},
{
"id": "jvasp-8705",
"created_at": "2022-09-04T14:37:04.864419Z",
"updated_at": "2022-09-04T14:37:04.864449Z",
"structure_string": "Mg2 H2 O3\n1.0\n1.538489 -2.664741 0.000000\n1.538489 2.664741 -0.000000\n0.000000 -0.000000 7.384250\nMg H O\n2 2 3\ndirect\n0.333334 0.666667 0.165365 Mg\n0.666667 0.333334 0.834635 Mg\n0.333334 0.666667 0.559763 H\n0.666667 0.333334 0.440237 H\n0.333334 0.666667 0.691292 O\n0.666667 0.333334 0.308708 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Mg2 H2 O3",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 164
},
{
"id": "jvasp-7915",
"created_at": "2022-09-04T14:37:05.857634Z",
"updated_at": "2022-09-04T14:37:05.857655Z",
"structure_string": "In2 Co3 S2\n1.0\n4.651959 -0.011416 2.899941\n1.603827 4.366760 2.899941\n-0.016397 -0.011416 5.481799\nIn Co S\n2 3 2\ndirect\n0.500000 0.499999 0.500000 In\n0.000000 0.000000 0.000000 In\n-0.000000 -0.000000 0.500000 Co\n0.500000 -0.000000 -0.000000 Co\n0.000000 0.500000 -0.000000 Co\n0.722108 0.722106 0.722108 S\n0.277893 0.277892 0.277893 S\n",
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"elements": [
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"density": 6.991284428880429,
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"volume": 111.76666394262456,
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"formula_full": "In2 Co3 S2",
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},
{
"id": "jvasp-22917",
"created_at": "2022-09-04T14:37:30.254010Z",
"updated_at": "2022-09-04T14:37:30.254038Z",
"structure_string": "Na16 Al16 As24\n1.0\n0.000000 13.182493 -0.014771\n6.765634 0.000000 0.000000\n0.000000 -0.067750 -14.458792\nNa Al As\n16 16 24\ndirect\n0.862885 0.055808 0.988306 Na\n0.567141 0.394400 0.418516 Na\n0.432859 0.894400 0.081484 Na\n0.432859 0.605599 0.581484 Na\n0.567141 0.105600 0.918515 Na\n0.914021 0.551733 0.894279 Na\n0.914021 0.948266 0.394279 Na\n0.085978 0.448266 0.105721 Na\n0.085978 0.051733 0.605721 Na\n0.651166 0.587816 0.979292 Na\n0.651166 0.912183 0.479292 Na\n0.348834 0.412183 0.020708 Na\n0.862885 0.444192 0.488306 Na\n0.137115 0.944192 0.011694 Na\n0.137115 0.555807 0.511693 Na\n0.348834 0.087817 0.520708 Na\n0.811488 0.739257 0.670878 Al\n0.411902 0.261881 0.259259 Al\n0.588097 0.761881 0.240741 Al\n0.588097 0.738119 0.740740 Al\n0.411902 0.238119 0.759259 Al\n0.811488 0.760742 0.170878 Al\n0.188511 0.239257 0.829122 Al\n0.188511 0.260743 0.329122 Al\n0.093222 0.792162 0.269888 Al\n0.093222 0.707837 0.769888 Al\n0.906778 0.207837 0.730112 Al\n0.316397 0.783762 0.336458 Al\n0.683603 0.283762 0.163542 Al\n0.683603 0.216237 0.663542 Al\n0.316397 0.716237 0.836458 Al\n0.906778 0.292163 0.230112 Al\n0.747028 0.661569 0.329550 As\n0.747028 0.838430 0.829549 As\n0.252972 0.338430 0.670450 As\n0.479812 0.531841 0.844475 As\n0.479812 0.968158 0.344475 As\n0.520188 0.468158 0.155524 As\n0.252972 0.161569 0.170450 As\n0.251093 0.783212 0.174730 As\n0.748906 0.283213 0.325270 As\n0.520188 0.031842 0.655524 As\n0.340061 0.446664 0.397158 As\n0.160756 0.950048 0.414869 As\n0.659939 0.553335 0.602842 As\n0.340061 0.053335 0.897158 As\n0.839244 0.450049 0.085131 As\n0.839244 0.049951 0.585131 As\n0.160756 0.549951 0.914869 As\n0.032679 0.467259 0.328571 As\n0.967321 0.967258 0.171429 As\n0.967321 0.532741 0.671429 As\n0.032679 0.032741 0.828571 As\n0.748906 0.216787 0.825270 As\n0.659939 0.946664 0.102842 As\n0.251093 0.716787 0.674730 As\n",
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],
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"volume": 1289.5563959444614,
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"formula_full": "Na16 Al16 As24",
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{
"id": "jvasp-18251",
"created_at": "2022-09-04T14:38:11.725212Z",
"updated_at": "2022-09-04T14:38:11.725239Z",
"structure_string": "Ni3 Pb2 S2\n1.0\n4.895234 -0.023031 2.757033\n1.600769 4.626164 2.757033\n-0.032502 -0.023031 5.618140\nNi Pb S\n3 2 2\ndirect\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 -0.000000 Ni\n0.000000 0.500000 -0.000000 Ni\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.727617 0.727617 0.727617 S\n0.272382 0.272382 0.272382 S\n",
"nsites": 7,
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],
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"density_atomic": 0.054660939833634424,
"volume": 128.06219617344928,
"volume_molar": 11.017265305589214,
"formula_full": "Ni3 Pb2 S2",
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"formula_anonymous": "A2B2C3",
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},
{
"id": "jvasp-57517",
"created_at": "2022-09-04T14:37:27.580053Z",
"updated_at": "2022-09-04T14:37:27.580069Z",
"structure_string": "Ni3 Bi2 S2\n1.0\n4.927173 -0.039549 2.495515\n1.516402 4.688190 2.495515\n-0.054820 -0.039549 5.522827\nNi Bi S\n3 2 2\ndirect\n0.000000 -0.000000 0.500000 Ni\n-0.000000 0.500000 -0.000000 Ni\n0.500000 -0.000000 -0.000000 Ni\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.727102 0.727103 0.727103 S\n0.272897 0.272897 0.272897 S\n",
"nsites": 7,
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"volume": 128.889287027527,
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"formula_full": "Ni3 Bi2 S2",
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},
{
"id": "jvasp-52533",
"created_at": "2022-09-04T14:38:07.371115Z",
"updated_at": "2022-09-04T14:38:07.371140Z",
"structure_string": "Ba6 Br4 O4\n1.0\n0.000000 7.471254 -0.028817\n8.215894 0.000000 0.000000\n0.000000 -3.224382 -7.065624\nBa Br O\n6 4 4\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.405759 0.879085 0.769095 Ba\n0.594241 0.379085 0.730905 Ba\n0.405759 0.620915 0.269095 Ba\n0.594241 0.120915 0.230905 Ba\n0.185127 0.346404 0.926190 Br\n0.185127 0.153596 0.426190 Br\n0.814872 0.846404 0.573810 Br\n0.814872 0.653596 0.073810 Br\n0.341341 0.612496 0.567277 O\n0.658659 0.112497 0.932723 O\n0.341341 0.887503 0.067277 O\n0.658659 0.387503 0.432723 O\n",
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],
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"volume": 434.47281275306506,
"volume_molar": 18.688974534229146,
"formula_full": "Ba6 Br4 O4",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 14
}
]
}