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{
"id": "jvasp-4310",
"created_at": "2022-09-04T14:38:01.372766Z",
"updated_at": "2022-09-04T14:38:01.372789Z",
"structure_string": "Fe10 Si6\n1.0\n3.307115 -5.728092 0.000000\n3.307115 5.728092 0.000000\n0.000000 0.000000 4.682090\nFe Si\n10 6\ndirect\n0.236884 0.000000 0.250000 Fe\n0.763117 0.000001 0.750000 Fe\n0.236884 0.236884 0.750000 Fe\n0.000000 0.236884 0.250000 Fe\n0.763117 0.763117 0.250000 Fe\n0.000001 0.763117 0.750000 Fe\n0.333334 0.666668 0.500000 Fe\n0.666668 0.333334 0.000000 Fe\n0.666668 0.333334 0.500000 Fe\n0.333334 0.666668 0.000000 Fe\n0.000001 0.604469 0.250000 Si\n0.604470 0.604470 0.750000 Si\n0.395531 0.000000 0.750000 Si\n0.604469 0.000001 0.250000 Si\n0.395531 0.395531 0.250000 Si\n0.000000 0.395531 0.750000 Si\n",
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{
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"updated_at": "2022-09-04T14:37:56.728075Z",
"structure_string": "Bi4 Br12\n1.0\n7.164619 0.000000 -0.197611\n0.000000 12.416967 0.000000\n-2.188132 0.000000 6.479051\nBi Br\n4 12\ndirect\n0.500341 0.333647 0.000276 Bi\n-0.000341 0.833647 -0.000276 Bi\n0.000341 0.166353 0.000276 Bi\n0.499659 0.666354 -0.000276 Bi\n0.247590 0.168439 0.742949 Br\n0.254405 0.499822 0.736420 Br\n0.253406 0.331328 0.257909 Br\n0.246594 0.831328 0.742091 Br\n0.245595 -0.000178 0.263580 Br\n0.747590 0.331561 0.742949 Br\n0.252410 0.668439 0.257051 Br\n0.754405 0.000178 0.736420 Br\n0.753406 0.168672 0.257909 Br\n0.746594 0.668672 0.742092 Br\n0.745595 0.500178 0.263580 Br\n0.752410 0.831561 0.257051 Br\n",
"nsites": 16,
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"elements": [
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"density": 5.219178657062037,
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"volume": 571.0256789760302,
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"formula_full": "Bi4 Br12",
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"formula_anonymous": "AB3",
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"spacegroup": 12
},
{
"id": "jvasp-51027",
"created_at": "2022-09-04T14:37:56.925744Z",
"updated_at": "2022-09-04T14:37:56.925767Z",
"structure_string": "V4 H4 O8\n1.0\n2.991535 0.000000 0.000000\n-0.000000 4.621368 0.000000\n0.000000 0.000000 10.023702\nV H O\n4 4 8\ndirect\n0.250000 0.553694 0.643386 V\n0.250000 0.946307 0.143386 V\n0.749999 0.446306 0.356614 V\n0.749999 0.053694 0.856614 V\n0.250000 0.905055 0.411199 H\n0.250000 0.594946 0.911199 H\n0.749999 0.094946 0.588800 H\n0.749999 0.405054 0.088801 H\n0.250000 0.199950 0.298382 O\n0.250000 0.300050 0.798382 O\n0.749999 0.800051 0.701618 O\n0.749999 0.699950 0.201618 O\n0.250000 0.702364 0.445883 O\n0.250000 0.797636 0.945883 O\n0.749999 0.297636 0.554117 O\n0.749999 0.202364 0.054117 O\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.11545884128772646,
"volume": 138.5775209724094,
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"formula_full": "V4 H4 O8",
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"formula_anonymous": "ABC2",
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"spacegroup": 62
},
{
"id": "jvasp-23967",
"created_at": "2022-09-04T14:37:37.655541Z",
"updated_at": "2022-09-04T14:37:37.655586Z",
"structure_string": "H8 C2 N4 O2\n1.0\n5.504776 0.000000 -0.000000\n0.000000 5.504776 0.000000\n0.000000 0.000000 4.681425\nH C N O\n8 2 4 2\ndirect\n0.852642 0.647359 0.955935 H\n0.352642 0.852642 0.044064 H\n0.647359 0.147358 0.044064 H\n0.147358 0.352642 0.955935 H\n0.263344 0.236656 0.281001 H\n0.236656 0.736657 0.718998 H\n0.763344 0.263344 0.718998 H\n0.736657 0.763344 0.281001 H\n0.500000 0.000000 0.677172 C\n0.000000 0.500000 0.322827 C\n0.351623 0.851623 0.825602 N\n0.148378 0.351623 0.174397 N\n0.648378 0.148378 0.825602 N\n0.851623 0.648378 0.174397 N\n0.000000 0.500000 0.595846 O\n0.500000 0.000000 0.404153 O\n",
"nsites": 16,
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"elements": [
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"N",
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],
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"density_atomic": 0.11278792577459201,
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"formula_full": "H8 C2 N4 O2",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 113
},
{
"id": "jvasp-29965",
"created_at": "2022-09-04T14:37:56.577998Z",
"updated_at": "2022-09-04T14:37:56.578016Z",
"structure_string": "Nd1 Pb4 F11\n1.0\n3.584192 0.002178 2.067535\n1.195238 3.380378 2.070230\n-0.221481 -0.159597 21.090811\nNd Pb F\n1 4 11\ndirect\n0.939120 0.004800 0.810285 Nd\n0.956265 0.024013 -0.000872 Pb\n0.954936 0.022673 0.199942 Pb\n0.952240 0.019366 0.401804 Pb\n0.946801 0.013374 0.605286 Pb\n0.196618 0.264380 0.054910 F\n0.712115 0.779749 0.145679 F\n0.201043 0.268276 0.452475 F\n0.201230 0.269135 0.252095 F\n0.704893 0.771953 0.350244 F\n0.176216 0.242730 0.667662 F\n0.696195 0.762543 0.555746 F\n0.266814 0.333010 0.813449 F\n0.717127 0.783344 0.743241 F\n0.484945 0.551901 0.882249 F\n0.705442 0.772754 0.949800 F\n",
"nsites": 16,
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"elements": [
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"F"
],
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"density": 7.613157184541797,
"density_atomic": 0.062059636459413745,
"volume": 257.81652798536464,
"volume_molar": 9.703796386139658,
"formula_full": "Nd1 Pb4 F11",
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"formula_anonymous": "AB4C11",
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"spacegroup": 160
},
{
"id": "jvasp-29543",
"created_at": "2022-09-04T14:38:01.590556Z",
"updated_at": "2022-09-04T14:38:01.590583Z",
"structure_string": "Cd2 Sb4 Se6 Br4\n1.0\n4.028155 -0.000000 0.700091\n1.297396 9.728539 4.473659\n0.025315 -0.011317 11.792903\nCd Sb Se Br\n2 4 6 4\ndirect\n0.350683 0.846438 0.452196 Cd\n0.649318 0.153562 0.547803 Cd\n0.046400 0.688081 0.219121 Sb\n0.953601 0.311919 0.780879 Sb\n0.704923 0.683667 0.906487 Sb\n0.295078 0.316333 0.093513 Sb\n0.460656 0.864109 0.214582 Se\n0.900274 0.172034 0.027421 Se\n0.539345 0.135891 0.785417 Se\n0.678201 0.503410 0.140192 Se\n0.099727 0.827966 0.972579 Se\n0.321800 0.496590 0.859808 Se\n0.101987 0.342103 0.453922 Br\n0.898014 0.657897 0.546078 Br\n0.213496 0.923419 0.649590 Br\n0.786505 0.076581 0.350410 Br\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Sb",
"Se",
"Br"
],
"chemical_system": "Br-Cd-Sb-Se",
"density": 5.408287678178538,
"density_atomic": 0.034619875054783415,
"volume": 462.16226877425675,
"volume_molar": 17.395038978247044,
"formula_full": "Cd2 Sb4 Se6 Br4",
"formula_reduced": "CdSb2Se3Br2",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 0.7118487825000002,
"spacegroup": 12
},
{
"id": "jvasp-29582",
"created_at": "2022-09-04T14:38:01.779874Z",
"updated_at": "2022-09-04T14:38:01.779913Z",
"structure_string": "Cd4 Hg4 As4 Br4\n1.0\n4.775161 0.000000 0.000000\n0.000000 11.071190 -0.000000\n0.000000 -0.000000 9.617108\nCd Hg As Br\n4 4 4 4\ndirect\n0.000000 0.924757 0.713109 Cd\n0.000000 0.575243 0.713109 Cd\n0.000000 0.075243 0.286891 Cd\n0.000000 0.424757 0.286891 Cd\n0.500000 0.250000 0.731715 Hg\n0.500000 0.750000 0.268285 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.000000 0.000000 Hg\n0.500000 0.020869 0.735428 As\n0.500000 0.979131 0.264572 As\n0.500000 0.479131 0.735428 As\n0.500000 0.520869 0.264572 As\n0.000000 0.250000 0.489586 Br\n0.000000 0.750000 0.510414 Br\n0.000000 0.750000 0.928719 Br\n0.000000 0.250000 0.071281 Br\n",
"nsites": 16,
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],
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"formula_full": "Cd4 Hg4 As4 Br4",
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"spacegroup": 51
},
{
"id": "jvasp-46239",
"created_at": "2022-09-04T14:38:01.609097Z",
"updated_at": "2022-09-04T14:38:01.609123Z",
"structure_string": "Li4 Cr3 Fe1 O8\n1.0\n0.000000 5.023406 0.000136\n5.800410 0.000000 0.000000\n0.000000 -1.675326 -4.754220\nLi Cr Fe O\n4 3 1 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.754514 -0.000000 Li\n0.500000 0.245486 -0.000000 Li\n-0.000000 0.752779 0.500000 Cr\n-0.000000 0.247221 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Fe\n0.755044 0.000000 0.272816 O\n0.758272 0.500000 0.272905 O\n0.740719 0.752560 0.726217 O\n0.259280 0.752560 0.273783 O\n0.740719 0.247440 0.726217 O\n0.244956 0.000000 0.727183 O\n0.259280 0.247440 0.273783 O\n0.241728 0.500000 0.727094 O\n",
"nsites": 16,
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],
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"volume": 138.5262583693731,
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"formula_full": "Li4 Cr3 Fe1 O8",
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{
"id": "jvasp-10122",
"created_at": "2022-09-04T14:37:54.958779Z",
"updated_at": "2022-09-04T14:37:54.958808Z",
"structure_string": "Na8 P8\n1.0\n5.645392 0.000000 0.000000\n0.000000 6.032217 0.000000\n0.000000 0.000000 10.082607\nNa P\n8 8\ndirect\n0.343751 0.825765 0.717532 Na\n0.843751 0.674236 0.282469 Na\n0.656248 0.325765 0.782469 Na\n0.156249 0.174236 0.217532 Na\n0.615839 0.113738 0.419015 Na\n0.115839 0.386262 0.580986 Na\n0.384160 0.613738 0.080986 Na\n0.884160 0.886263 0.919015 Na\n0.116327 0.945656 0.465228 P\n0.616327 0.554344 0.534772 P\n0.883672 0.445656 0.034772 P\n0.383673 0.054344 0.965228 P\n0.847358 0.823598 0.618452 P\n0.347358 0.676403 0.381548 P\n0.152641 0.323597 0.881548 P\n0.652641 0.176403 0.118452 P\n",
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"spacegroup": 19
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{
"id": "jvasp-25035",
"created_at": "2022-09-04T14:37:55.024693Z",
"updated_at": "2022-09-04T14:37:55.024702Z",
"structure_string": "Te4 O4 F8\n1.0\n0.000000 5.329418 0.100999\n7.993910 0.000000 0.000000\n0.000000 -0.728147 -5.622764\nTe O F\n4 4 8\ndirect\n0.480402 0.137638 0.645044 Te\n0.884830 0.908660 0.053940 Te\n0.519598 0.637638 0.354955 Te\n0.115169 0.408660 0.946059 Te\n0.302437 0.611872 0.046540 O\n0.622742 0.856619 0.253796 O\n0.697563 0.111872 0.953459 O\n0.377258 0.356619 0.746203 O\n0.362015 0.327670 0.254648 F\n0.637984 0.827670 0.745351 F\n0.030991 0.063124 0.306041 F\n0.221438 0.764171 0.430182 F\n0.969009 0.563124 0.693959 F\n0.808580 0.558746 0.161903 F\n0.778562 0.264171 0.569817 F\n0.191419 0.058746 0.838096 F\n",
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{
"id": "jvasp-40542",
"created_at": "2022-09-04T14:37:47.390705Z",
"updated_at": "2022-09-04T14:37:47.390727Z",
"structure_string": "Rb2 Ta2 Ge2 S10\n1.0\n7.034489 0.024766 -0.045809\n1.795286 6.777878 -0.109876\n1.810642 2.664292 8.394517\nRb Ta Ge S\n2 2 2 10\ndirect\n0.582628 0.374073 0.314598 Rb\n0.417372 0.625928 0.685402 Rb\n0.239589 0.031811 0.005318 Ta\n0.760411 0.968190 0.994682 Ta\n0.979119 0.709439 0.378544 Ge\n0.020882 0.290562 0.621456 Ge\n0.070215 0.748192 -0.000127 S\n0.435681 0.238593 0.029582 S\n0.690335 0.882276 0.293755 S\n0.226976 0.873938 0.298841 S\n0.066183 0.384423 0.351098 S\n0.933817 0.615577 0.648902 S\n0.773024 0.126063 0.701159 S\n0.309665 0.117725 0.706245 S\n0.564319 0.761408 0.970418 S\n0.929786 0.251809 0.000127 S\n",
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"formula_full": "Rb2 Ta2 Ge2 S10",
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{
"id": "jvasp-50038",
"created_at": "2022-09-04T14:37:37.282907Z",
"updated_at": "2022-09-04T14:37:37.282930Z",
"structure_string": "Dy4 Ti2 O10\n1.0\n5.898731 2.623614 -0.040370\n-5.898731 2.623614 0.040370\n-2.978191 0.000000 6.820006\nDy Ti O\n4 2 10\ndirect\n0.331770 0.620164 0.727382 Dy\n0.379835 0.668229 0.227382 Dy\n0.620164 0.331770 0.772619 Dy\n0.668229 0.379834 0.272619 Dy\n0.000000 -0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000781 0.667343 0.633276 O\n0.332655 0.999218 0.133276 O\n0.611074 0.764821 0.533532 O\n0.159196 0.159196 0.750000 O\n0.764822 0.611074 0.966469 O\n0.235177 0.388924 0.033532 O\n0.840802 0.840802 0.250000 O\n0.388924 0.235177 0.466469 O\n0.667343 0.000781 0.866725 O\n0.999218 0.332655 0.366725 O\n",
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"formula_full": "Dy4 Ti2 O10",
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"formula_anonymous": "AB2C5",
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"spacegroup": 15
}
]
}