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{
"id": "jvasp-21346",
"created_at": "2022-09-04T14:37:09.570254Z",
"updated_at": "2022-09-04T14:37:09.570275Z",
"structure_string": "Mg2 Mn2 Si4 O12\n1.0\n5.244419 0.116516 1.206436\n1.449151 6.608522 0.524786\n0.159013 -0.120432 6.782936\nMg Mn Si O\n2 2 4 12\ndirect\n0.750000 0.240039 0.759962 Mg\n0.250001 0.759961 0.240040 Mg\n0.249998 0.105754 0.894248 Mn\n0.749999 0.894249 0.105754 Mn\n0.230877 0.213803 0.386834 Si\n0.269121 0.613166 0.786198 Si\n0.730877 0.386834 0.213803 Si\n0.769122 0.786198 0.613167 Si\n0.658702 0.968606 0.783219 O\n0.841298 0.216782 0.031395 O\n0.623399 0.617895 0.141800 O\n0.876600 0.858202 0.382107 O\n0.376599 0.382105 0.858201 O\n0.026440 0.622100 0.672804 O\n0.973558 0.377901 0.327197 O\n0.526441 0.672804 0.622102 O\n0.341297 0.031395 0.216783 O\n0.473559 0.327198 0.377900 O\n0.123400 0.141799 0.617895 O\n0.158702 0.783218 0.968607 O\n",
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{
"id": "jvasp-57774",
"created_at": "2022-09-04T14:37:16.090312Z",
"updated_at": "2022-09-04T14:37:16.090323Z",
"structure_string": "Ho4 Al4 O12\n1.0\n5.182717 0.000000 0.000000\n0.000000 5.363036 0.000000\n0.000000 0.000000 7.401852\nHo Al O\n4 4 12\ndirect\n0.013655 0.943342 0.750000 Ho\n0.513656 0.556659 0.250000 Ho\n0.486345 0.443342 0.750000 Ho\n0.986345 0.056659 0.250000 Ho\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.589046 0.024280 0.750000 O\n0.089046 0.475721 0.250000 O\n0.703722 0.295419 0.046736 O\n0.203722 0.204581 0.953264 O\n0.796279 0.795420 0.453264 O\n0.203722 0.204581 0.546736 O\n0.296279 0.704582 0.953264 O\n0.796279 0.795420 0.046736 O\n0.410955 0.975721 0.250000 O\n0.703722 0.295419 0.453264 O\n0.296279 0.704582 0.546736 O\n0.910955 0.524280 0.750000 O\n",
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"formula_full": "Ho4 Al4 O12",
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{
"id": "jvasp-49706",
"created_at": "2022-09-04T14:37:16.689438Z",
"updated_at": "2022-09-04T14:37:16.689449Z",
"structure_string": "Ca1 Cu3 Sn4 O12\n1.0\n6.328265 -0.000000 -2.237379\n-3.164132 5.480439 -2.237379\n-0.000000 0.000000 6.712138\nCa Cu Sn O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500001 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500001 0.500000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.693104 0.523635 0.830533 O\n0.169468 0.306897 0.476365 O\n0.523636 0.830532 0.693103 O\n0.693104 0.862571 0.169468 O\n0.137430 0.830532 0.306897 O\n0.169468 0.693103 0.862571 O\n0.306898 0.476365 0.169468 O\n0.830533 0.693103 0.523635 O\n0.862571 0.169468 0.693103 O\n0.830533 0.306897 0.137430 O\n0.476366 0.169468 0.306897 O\n0.306897 0.137429 0.830532 O\n",
"nsites": 20,
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"density": 6.402451330147381,
"density_atomic": 0.08591502352300186,
"volume": 232.78815718004708,
"volume_molar": 7.009415248996241,
"formula_full": "Ca1 Cu3 Sn4 O12",
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},
{
"id": "jvasp-19110",
"created_at": "2022-09-04T14:37:06.996853Z",
"updated_at": "2022-09-04T14:37:06.996874Z",
"structure_string": "Mg4 Si4 O12\n1.0\n4.974329 0.018890 0.751443\n0.914936 6.398326 0.414814\n0.023542 -0.009641 6.476659\nMg Si O\n4 4 12\ndirect\n0.250000 0.728095 0.271905 Mg\n0.750000 0.271906 0.728094 Mg\n0.250000 0.095225 0.904775 Mg\n0.750001 0.904775 0.095224 Mg\n0.286877 0.207766 0.389740 Si\n0.713123 0.792235 0.610259 Si\n0.786877 0.389741 0.207765 Si\n0.213123 0.610260 0.792234 Si\n0.360335 0.030200 0.213114 O\n0.139665 0.786887 0.969799 O\n0.581949 0.294734 0.413400 O\n0.631362 0.614253 0.144353 O\n0.868639 0.855647 0.385747 O\n0.368639 0.385748 0.855646 O\n0.131361 0.144354 0.614252 O\n0.081949 0.413401 0.294734 O\n0.418052 0.705267 0.586599 O\n0.918052 0.586600 0.705265 O\n0.860335 0.213114 0.030200 O\n0.639665 0.969801 0.786885 O\n",
"nsites": 20,
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"elements": [
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"density": 3.2380847907136627,
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"volume": 205.92340098474992,
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"formula_full": "Mg4 Si4 O12",
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"spacegroup": 15
},
{
"id": "jvasp-50452",
"created_at": "2022-09-04T14:37:16.136776Z",
"updated_at": "2022-09-04T14:37:16.136802Z",
"structure_string": "Rb8 Mg4 O8\n1.0\n5.533071 0.000000 0.000000\n-0.000000 6.289143 0.000000\n0.000000 0.000000 10.985222\nRb Mg O\n8 4 8\ndirect\n0.499850 0.637175 0.155026 Rb\n0.999849 0.362824 0.155026 Rb\n0.999849 0.862824 0.344974 Rb\n0.499850 0.137175 0.344974 Rb\n0.500150 0.862824 0.655026 Rb\n0.000150 0.137175 0.655026 Rb\n0.000150 0.637175 0.844974 Rb\n0.500150 0.362824 0.844974 Rb\n0.750000 0.499964 0.500000 Mg\n0.250000 0.500035 0.500000 Mg\n0.250000 0.000035 0.000000 Mg\n0.750000 0.999964 0.000000 Mg\n0.000030 0.829299 0.091178 O\n0.500030 0.170700 0.091178 O\n0.500030 0.670700 0.408822 O\n0.000030 0.329299 0.408822 O\n-0.000030 0.670700 0.591178 O\n0.499970 0.329299 0.591178 O\n0.499970 0.829299 0.908822 O\n-0.000030 0.170700 0.908822 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.052319483134811655,
"volume": 382.2667733254548,
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"formula_full": "Rb8 Mg4 O8",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0667132099999995,
"spacegroup": 72
},
{
"id": "jvasp-50466",
"created_at": "2022-09-04T14:36:19.273011Z",
"updated_at": "2022-09-04T14:36:19.273034Z",
"structure_string": "Li10 Sb2 S8\n1.0\n3.762951 6.208224 0.000000\n-3.762951 6.208224 0.000000\n0.000000 0.000000 7.811485\nLi Sb S\n10 2 8\ndirect\n0.247102 0.882133 0.307471 Li\n0.752898 0.117866 0.807471 Li\n0.841577 0.420529 0.015847 Li\n0.579470 0.158422 0.515847 Li\n0.866134 0.866134 0.215184 Li\n0.882133 0.247102 0.307471 Li\n0.158422 0.579470 0.515847 Li\n0.420529 0.841577 0.015847 Li\n0.117866 0.752898 0.807471 Li\n0.133865 0.133865 0.715184 Li\n0.336083 0.336083 0.089433 Sb\n0.663916 0.663916 0.589434 Sb\n0.499397 0.016099 0.263973 S\n0.500602 0.983900 0.763973 S\n0.016099 0.499397 0.263973 S\n0.022473 0.022473 0.026059 S\n0.977527 0.977527 0.526060 S\n0.478881 0.478881 0.710448 S\n0.521119 0.521119 0.210448 S\n0.983900 0.500602 0.763973 S\n",
"nsites": 20,
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"elements": [
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],
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"density": 2.590867209006566,
"density_atomic": 0.054798725185697755,
"volume": 364.9719940058007,
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"formula_full": "Li10 Sb2 S8",
"formula_reduced": "Li5SbS4",
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"spacegroup": 36
},
{
"id": "jvasp-43849",
"created_at": "2022-09-04T14:36:31.440624Z",
"updated_at": "2022-09-04T14:36:31.440651Z",
"structure_string": "Li4 Mn4 F12\n1.0\n5.024906 -0.000000 0.000000\n-0.000000 5.368940 0.000000\n0.000000 0.000000 7.612507\nLi Mn F\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.966418 0.078023 0.250000 Mn\n0.466418 0.421977 0.750000 Mn\n0.533583 0.578023 0.250000 Mn\n0.033582 0.921977 0.750000 Mn\n0.810274 0.808501 0.074285 F\n0.310274 0.691499 0.574286 F\n0.310274 0.691499 0.925715 F\n0.855942 0.561734 0.750000 F\n0.144059 0.438266 0.250000 F\n0.189727 0.191499 0.925715 F\n0.689727 0.308501 0.074285 F\n0.189727 0.191499 0.574286 F\n0.810274 0.808501 0.425715 F\n0.644059 0.061734 0.750000 F\n0.689727 0.308501 0.425715 F\n0.355942 0.938266 0.250000 F\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.09738359395221338,
"volume": 205.37340211344122,
"volume_molar": 6.183937679436123,
"formula_full": "Li4 Mn4 F12",
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"spacegroup": 62
},
{
"id": "jvasp-52273",
"created_at": "2022-09-04T14:36:33.014648Z",
"updated_at": "2022-09-04T14:36:33.014673Z",
"structure_string": "Mg9 Cu1 O10\n1.0\n-3.008131 0.006741 -0.029986\n1.480412 6.492064 0.023274\n-0.151927 -2.002534 -9.753275\nMg Cu O\n9 1 10\ndirect\n0.604467 0.200451 0.800349 Mg\n0.226740 0.401903 0.602922 Mg\n0.297316 0.599928 0.901088 Mg\n0.690300 0.397492 0.100863 Mg\n0.911624 0.800974 0.699616 Mg\n0.811143 0.595485 0.401197 Mg\n0.518676 0.003415 0.499832 Mg\n0.397868 0.805428 0.199510 Mg\n-0.017782 -0.001001 0.997775 Mg\n0.104526 0.200469 0.300347 Cu\n0.067395 0.100725 0.650838 O\n0.141551 0.300176 0.949859 O\n0.710374 0.305026 0.457930 O\n0.498614 0.095875 0.142765 O\n0.759173 0.501419 0.751328 O\n0.252303 0.501021 0.250761 O\n0.369374 0.701571 0.549978 O\n0.449763 0.899482 0.849371 O\n0.839591 0.699333 0.050724 O\n0.956714 0.899891 0.349937 O\n",
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"volume": 190.4879310232162,
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"formula_full": "Mg9 Cu1 O10",
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"formula_anonymous": "AB9C10",
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"spacegroup": 2
},
{
"id": "jvasp-52841",
"created_at": "2022-09-04T14:36:37.125411Z",
"updated_at": "2022-09-04T14:36:37.125438Z",
"structure_string": "Na2 H6 S2 O10\n1.0\n3.369743 3.873931 -1.947130\n-3.369743 3.873931 1.947130\n-0.038891 0.000000 8.163178\nNa H S O\n2 6 2 10\ndirect\n0.948420 0.496464 0.491771 Na\n0.503535 0.051580 0.991771 Na\n0.303088 0.597284 0.780343 H\n0.402716 0.696912 0.280343 H\n0.495723 0.528869 0.695130 H\n0.471131 0.504277 0.195130 H\n0.822907 0.591537 0.002184 H\n0.408463 0.177093 0.502184 H\n0.126038 0.137416 0.244790 S\n0.862583 0.873962 0.744790 S\n0.355005 0.462141 0.740768 O\n0.775365 0.687047 0.653099 O\n0.312953 0.224635 0.153099 O\n0.717991 0.141306 0.629014 O\n0.858693 0.282009 0.129013 O\n0.777750 0.789495 0.922039 O\n0.210505 0.222250 0.422039 O\n0.146967 0.870891 0.813862 O\n0.129109 0.853033 0.313862 O\n0.537858 0.644995 0.240768 O\n",
"nsites": 20,
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"volume": 212.54001740072468,
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"formula_full": "Na2 H6 S2 O10",
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},
{
"id": "jvasp-19406",
"created_at": "2022-09-04T14:36:37.483464Z",
"updated_at": "2022-09-04T14:36:37.483493Z",
"structure_string": "Ca4 Ta2 Ag2 O12\n1.0\n0.000000 5.918131 0.079314\n7.566049 0.000000 0.000000\n0.000000 -1.237581 -5.873872\nCa Ta Ag O\n4 2 2 12\ndirect\n0.972774 0.750000 0.930153 Ca\n0.464485 0.750000 0.448345 Ca\n0.535515 0.250000 0.551655 Ca\n0.027226 0.250000 0.069847 Ca\n0.000000 0.000000 0.500000 Ta\n0.000000 0.500000 0.500000 Ta\n0.500000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.830417 0.953451 0.171900 O\n0.387845 0.750000 0.056526 O\n0.169583 0.046549 0.828100 O\n0.732990 0.949727 0.633823 O\n0.267010 0.449727 0.366177 O\n0.732990 0.550274 0.633823 O\n0.267010 0.050273 0.366177 O\n0.830417 0.546549 0.171900 O\n0.612155 0.250000 0.943475 O\n0.169583 0.453451 0.828100 O\n0.893994 0.250000 0.452147 O\n0.106007 0.750000 0.547854 O\n",
"nsites": 20,
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],
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"density": 5.887791801790818,
"density_atomic": 0.07625702070861136,
"volume": 262.27093340589283,
"volume_molar": 7.897162391134366,
"formula_full": "Ca4 Ta2 Ag2 O12",
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"spacegroup": 11
},
{
"id": "jvasp-52486",
"created_at": "2022-09-04T14:36:37.290769Z",
"updated_at": "2022-09-04T14:36:37.290794Z",
"structure_string": "Sm4 In4 O12\n1.0\n5.606476 0.000000 0.000000\n0.000000 5.943410 0.000000\n0.000000 0.000000 8.189593\nSm In O\n4 4 12\ndirect\n0.978413 0.065322 0.250000 Sm\n0.478413 0.434678 0.750000 Sm\n0.521588 0.565322 0.250000 Sm\n0.021587 0.934678 0.750000 Sm\n0.500000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.811747 0.807628 0.069057 O\n0.311747 0.692372 0.569057 O\n0.311747 0.692372 0.930943 O\n0.865628 0.559851 0.750000 O\n0.134372 0.440149 0.250000 O\n0.188253 0.192372 0.569057 O\n0.688254 0.307628 0.430943 O\n0.188253 0.192372 0.930943 O\n0.811747 0.807628 0.430943 O\n0.634373 0.059851 0.750000 O\n0.688254 0.307628 0.069057 O\n0.365628 0.940149 0.250000 O\n",
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],
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"volume": 272.8902235493725,
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"formula_full": "Sm4 In4 O12",
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},
{
"id": "jvasp-99055",
"created_at": "2022-09-04T14:36:18.210609Z",
"updated_at": "2022-09-04T14:36:18.210639Z",
"structure_string": "Rb4 P4 O12\n1.0\n4.233310 0.000000 0.000000\n0.000000 6.423038 -0.706396\n0.000000 -0.052701 12.135439\nRb P O\n4 4 12\ndirect\n0.140447 0.777583 0.091796 Rb\n0.859553 0.222418 0.908204 Rb\n0.359553 0.277583 0.591796 Rb\n0.640447 0.722418 0.408204 Rb\n0.493623 0.318712 0.177968 P\n0.993623 0.181288 0.322032 P\n0.506376 0.681288 0.822032 P\n0.006377 0.818713 0.677968 P\n0.755042 0.651434 0.718435 O\n0.255042 0.848567 0.781565 O\n0.852776 0.026833 0.675770 O\n0.337954 0.212440 0.076347 O\n0.837954 0.287560 0.423653 O\n0.662046 0.787560 0.923653 O\n0.162046 0.712441 0.576347 O\n0.647224 0.526833 0.175769 O\n0.147224 0.973168 0.324230 O\n0.352776 0.473168 0.824230 O\n0.744958 0.151434 0.218435 O\n0.244958 0.348566 0.281565 O\n",
"nsites": 20,
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],
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"spacegroup": 14
}
]
}