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"results": [
{
"id": "jvasp-43202",
"created_at": "2022-09-04T14:37:09.369137Z",
"updated_at": "2022-09-04T14:37:09.369157Z",
"structure_string": "Li3 Mn1 P2 H1 O8\n1.0\n5.033736 0.081895 0.022702\n-2.045691 4.633044 -0.021189\n0.002356 -0.058423 6.191428\nLi Mn P H O\n3 1 2 1 8\ndirect\n0.619723 0.223749 0.755876 Li\n0.000001 0.000000 0.500000 Li\n0.380278 0.776250 0.244124 Li\n0.000000 0.000000 0.000000 Mn\n0.638823 0.361965 0.248278 P\n0.361178 0.638034 0.751722 P\n0.000000 0.500000 0.500000 H\n0.754498 0.253429 0.050944 O\n0.781210 0.295781 0.458227 O\n0.309365 0.193651 0.265933 O\n0.275647 0.309024 0.757979 O\n0.724355 0.690975 0.242021 O\n0.690636 0.806347 0.734067 O\n0.218791 0.704218 0.541773 O\n0.245503 0.746570 0.949056 O\n",
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{
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"structure_string": "Mg4 N2 F2\n1.0\n3.920681 0.000000 -1.508517\n-0.580416 3.877481 -1.508517\n0.001664 0.001932 5.853568\nMg N F\n4 2 2\ndirect\n0.087549 0.337550 0.175100 Mg\n0.337549 0.087549 0.675100 Mg\n0.912448 0.662449 0.824898 Mg\n0.662449 0.912450 0.324898 Mg\n0.874999 0.125000 0.749999 N\n0.124999 0.875000 0.249999 N\n0.374998 0.624999 0.749999 F\n0.624999 0.375000 0.249999 F\n",
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"volume": 89.01093502617998,
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"formula_full": "Mg4 N2 F2",
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{
"id": "jvasp-101144",
"created_at": "2022-09-04T14:36:51.149738Z",
"updated_at": "2022-09-04T14:36:51.149764Z",
"structure_string": "Na1 Li1 Mn1 S2\n1.0\n3.761231 0.000000 0.000000\n-1.880616 3.257321 0.000000\n-0.000000 -0.000000 6.631902\nNa Li Mn S\n1 1 1 2\ndirect\n0.666666 0.333333 0.983732 Na\n0.000000 0.000000 0.639081 Li\n0.333332 0.666666 0.372197 Mn\n0.000000 0.000000 0.283998 S\n0.333332 0.666666 0.720990 S\n",
"nsites": 5,
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"volume": 81.25099089070666,
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"formula_full": "Na1 Li1 Mn1 S2",
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"spacegroup": 156
},
{
"id": "jvasp-96803",
"created_at": "2022-09-04T14:35:56.817154Z",
"updated_at": "2022-09-04T14:35:56.817186Z",
"structure_string": "K1 Ca12 Si4 S2 O26 F1\n1.0\n6.965786 -0.007571 12.523336\n3.242685 6.165001 12.523336\n-0.012552 -0.007571 14.330247\nK Ca Si S O F\n1 12 4 2 26 1\ndirect\n0.000000 0.000000 0.000000 K\n0.555474 0.083069 0.555473 Ca\n0.688102 0.225025 0.688102 Ca\n0.555473 0.555473 0.083069 Ca\n0.225024 0.688102 0.688103 Ca\n0.774976 0.311898 0.311898 Ca\n0.916931 0.444527 0.444527 Ca\n0.083069 0.555473 0.555474 Ca\n0.444527 0.444527 0.916931 Ca\n0.311898 0.774975 0.311899 Ca\n0.688102 0.688102 0.225025 Ca\n0.311898 0.311898 0.774976 Ca\n0.444527 0.916931 0.444528 Ca\n0.204047 0.204047 0.204047 Si\n0.917615 0.917615 0.917615 Si\n0.795953 0.795953 0.795953 Si\n0.082385 0.082385 0.082385 Si\n0.676432 0.676432 0.676432 S\n0.323568 0.323568 0.323568 S\n0.431747 0.431747 0.431748 O\n0.244805 0.244805 0.244805 O\n0.681849 0.681849 0.060574 O\n0.640016 0.640016 0.640016 O\n0.123098 0.123098 0.123098 O\n0.181770 0.800685 0.800686 O\n0.800685 0.800685 0.181770 O\n0.800639 0.465132 0.800639 O\n0.755195 0.755195 0.755195 O\n0.359984 0.359984 0.359984 O\n0.318150 0.939427 0.318152 O\n0.199315 0.199315 0.818230 O\n0.568253 0.568253 0.568253 O\n0.465132 0.800639 0.800640 O\n0.199315 0.818230 0.199316 O\n0.681850 0.060573 0.681849 O\n0.199361 0.534868 0.199361 O\n0.939427 0.318151 0.318151 O\n0.818230 0.199315 0.199315 O\n0.199361 0.199361 0.534868 O\n0.534868 0.199361 0.199361 O\n0.060573 0.681849 0.681850 O\n0.318151 0.318151 0.939427 O\n0.800639 0.800639 0.465133 O\n0.876902 0.876902 0.876903 O\n0.800685 0.181770 0.800685 O\n0.500000 0.500000 0.500000 F\n",
"nsites": 46,
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"elements": [
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"S",
"O",
"F"
],
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"density_atomic": 0.07454531327223954,
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"formula_full": "K1 Ca12 Si4 S2 O26 F1",
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{
"id": "jvasp-24765",
"created_at": "2022-09-04T14:38:04.427917Z",
"updated_at": "2022-09-04T14:38:04.427948Z",
"structure_string": "Na6 Er2 Cl12\n1.0\n0.000000 6.729676 -0.017067\n7.240021 0.000000 0.000000\n0.000000 -6.572679 -10.033679\nNa Er Cl\n6 2 12\ndirect\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.710430 0.913272 0.243139 Na\n0.289571 0.413272 0.256861 Na\n0.289571 0.086728 0.756862 Na\n0.710430 0.586728 0.743139 Na\n0.000000 0.000000 0.000000 Er\n-0.000000 0.500000 0.500000 Er\n0.245398 0.806492 0.578280 Cl\n0.754603 0.306492 0.921721 Cl\n0.385196 0.320872 0.568114 Cl\n0.614804 0.820872 0.931886 Cl\n0.614804 0.679128 0.431886 Cl\n0.905054 0.561055 0.259573 Cl\n0.094946 0.438945 0.740427 Cl\n0.905054 0.938945 0.759573 Cl\n0.245398 0.693508 0.078280 Cl\n0.094946 0.061055 0.240427 Cl\n0.385196 0.179128 0.068114 Cl\n0.754603 0.193508 0.421721 Cl\n",
"nsites": 20,
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"elements": [
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"Er",
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],
"chemical_system": "Cl-Er-Na",
"density": 3.044797559794393,
"density_atomic": 0.040842744838115,
"volume": 489.68305336167634,
"volume_molar": 14.74470137565303,
"formula_full": "Na6 Er2 Cl12",
"formula_reduced": "Na3ErCl6",
"formula_anonymous": "AB3C6",
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"spacegroup": 14
},
{
"id": "jvasp-91808",
"created_at": "2022-09-04T14:36:08.087977Z",
"updated_at": "2022-09-04T14:36:08.088015Z",
"structure_string": "K4 As4\n1.0\n0.000000 -5.979957 0.000000\n-9.882639 0.000000 0.000000\n0.000000 0.000000 -4.208914\nK As\n4 4\ndirect\n0.262171 0.500000 0.749999 K\n0.737829 0.000000 0.250000 K\n0.737829 0.500000 0.250000 K\n0.262171 0.000000 0.749999 K\n0.127587 0.750000 0.250014 As\n0.872413 0.750000 0.750014 As\n0.872413 0.250000 0.749985 As\n0.127587 0.250000 0.249985 As\n",
"nsites": 8,
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"volume": 248.73737371875634,
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"spacegroup": 51
},
{
"id": "jvasp-11195",
"created_at": "2022-09-04T14:37:14.448916Z",
"updated_at": "2022-09-04T14:37:14.448941Z",
"structure_string": "Hf2 P4 S12\n1.0\n6.767944 -0.069067 -1.223836\n-2.870420 6.129480 -1.223836\n-0.064959 -0.101007 11.476161\nHf P S\n2 4 12\ndirect\n0.599463 0.099463 0.198926 Hf\n0.849463 0.849463 0.698925 Hf\n0.636900 0.513016 0.376772 P\n0.739871 0.863755 0.376771 P\n0.613755 0.989871 0.876771 P\n0.263016 0.886901 0.876772 P\n0.662465 0.712444 0.860643 S\n0.198179 0.148198 0.860643 S\n0.987653 0.034605 0.537981 S\n0.550327 0.503375 0.537981 S\n0.784605 0.237653 0.037981 S\n0.376188 0.318444 0.227040 S\n0.850851 0.908595 0.227040 S\n0.658594 0.100851 0.727040 S\n0.068444 0.626188 0.727040 S\n0.462444 0.912465 0.360643 S\n0.898198 0.448178 0.360643 S\n0.253375 0.800327 0.037981 S\n",
"nsites": 18,
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],
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},
{
"id": "jvasp-100736",
"created_at": "2022-09-04T14:36:35.012771Z",
"updated_at": "2022-09-04T14:36:35.012800Z",
"structure_string": "Mg5 Ag1\n1.0\n8.134057 0.014784 0.000000\n-7.521697 3.096316 0.000000\n-0.000000 0.000000 4.945718\nMg Ag\n5 1\ndirect\n0.999575 0.000423 0.500000 Mg\n0.672110 0.327889 0.500000 Mg\n0.332417 0.667584 0.500000 Mg\n0.561673 0.438326 -0.000000 Mg\n0.878760 0.121239 -0.000000 Mg\n0.222136 0.777865 -0.000000 Ag\n",
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],
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"volume": 125.11089648489528,
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"spacegroup": 38
},
{
"id": "jvasp-47091",
"created_at": "2022-09-04T14:38:02.483151Z",
"updated_at": "2022-09-04T14:38:02.483170Z",
"structure_string": "Li1 Mn1 P1 O4\n1.0\n-0.000000 4.293503 0.000000\n2.146751 -2.146752 4.640871\n4.293503 0.000000 0.000000\nLi Mn P O\n1 1 1 4\ndirect\n0.500000 -0.000000 0.500000 Li\n0.750000 0.500000 0.749999 Mn\n0.000000 0.000000 0.000000 P\n0.318963 0.193890 0.098077 O\n0.708034 0.806109 0.318962 O\n0.874926 0.193890 0.708033 O\n0.098077 0.806109 0.874926 O\n",
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"formula_full": "Li1 Mn1 P1 O4",
"formula_reduced": "LiMnPO4",
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"spacegroup": 82
},
{
"id": "jvasp-17429",
"created_at": "2022-09-04T14:38:19.568648Z",
"updated_at": "2022-09-04T14:38:19.568670Z",
"structure_string": "Zr1 Ti1 F6\n1.0\n5.023877 0.000000 2.900536\n1.674626 4.736556 2.900536\n0.000000 0.000000 5.801074\nZr Ti F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500001 0.500000 0.500000 Ti\n0.749519 0.749519 0.250482 F\n0.250482 0.749519 0.250482 F\n0.250482 0.250482 0.749518 F\n0.749519 0.250482 0.250482 F\n0.250482 0.749519 0.749518 F\n0.749519 0.250482 0.749518 F\n",
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},
{
"id": "jvasp-80697",
"created_at": "2022-09-04T14:37:16.015932Z",
"updated_at": "2022-09-04T14:37:16.015940Z",
"structure_string": "K2 Na1 Hg1\n1.0\n-14.365176 3.899026 -1.926175\n-10.371199 1.014902 1.786810\n-8.605109 6.009253 -1.272015\nK Na Hg\n2 1 1\ndirect\n0.749349 0.000334 0.000334 K\n0.250652 -0.000335 -0.000334 K\n0.000000 -0.000000 -0.000000 Na\n0.500000 -0.000000 0.000001 Hg\n",
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],
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},
{
"id": "jvasp-29452",
"created_at": "2022-09-04T14:37:02.879129Z",
"updated_at": "2022-09-04T14:37:02.879153Z",
"structure_string": "Cu4 S16 Br4 N16\n1.0\n6.921146 -0.019023 0.000000\n-2.490589 8.800026 0.000000\n0.000000 0.000000 11.751153\nCu S Br N\n4 16 4 16\ndirect\n0.136738 0.421791 0.168116 Cu\n0.863263 0.578209 0.831884 Cu\n0.363262 0.578209 0.668116 Cu\n0.636738 0.421792 0.331884 Cu\n0.974790 0.698051 0.082212 S\n0.889094 0.767120 0.386516 S\n0.304306 0.004570 0.620825 S\n0.260650 0.144311 0.416448 S\n0.195694 0.995431 0.120825 S\n0.025211 0.301950 0.917788 S\n0.474789 0.698051 0.417788 S\n0.804306 0.004570 0.879174 S\n0.610907 0.232881 0.886516 S\n0.695695 0.995431 0.379175 S\n0.110907 0.232881 0.613483 S\n0.525211 0.301950 0.582212 S\n0.739351 0.855690 0.583551 S\n0.389093 0.767120 0.113483 S\n0.760651 0.144311 0.083551 S\n0.239350 0.855690 0.916448 S\n0.975688 0.389541 0.352966 Br\n0.475688 0.389541 0.147034 Br\n0.024313 0.610460 0.647034 Br\n0.524313 0.610460 0.852966 Br\n0.367421 0.922432 0.171553 N\n0.132580 0.077568 0.671553 N\n0.230537 0.008163 0.983734 N\n0.025491 0.727914 0.945181 N\n0.166265 0.642867 0.130624 N\n0.974510 0.272087 0.054819 N\n0.666266 0.642867 0.369376 N\n0.269464 0.991838 0.483734 N\n0.867421 0.922433 0.328446 N\n0.333735 0.357133 0.630624 N\n0.730537 0.008163 0.516266 N\n0.525491 0.727914 0.554819 N\n0.769464 0.991838 0.016266 N\n0.474509 0.272087 0.445181 N\n0.833735 0.357134 0.869376 N\n0.632580 0.077568 0.828446 N\n",
"nsites": 40,
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"elements": [
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],
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"density": 3.043896046030329,
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"volume": 715.1620840300512,
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"formula_full": "Cu4 S16 Br4 N16",
"formula_reduced": "CuS4BrN4",
"formula_anonymous": "ABC4D4",
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"spacegroup": 14
}
]
}