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{
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"results": [
{
"id": "jvasp-35198",
"created_at": "2022-09-04T14:38:12.027599Z",
"updated_at": "2022-09-04T14:38:12.027629Z",
"structure_string": "Na2 Li4 B2 P4 O16\n1.0\n-5.444135 0.013539 0.028289\n-0.328032 -7.405406 0.007027\n2.631465 1.724889 7.347138\nNa Li B P O\n2 4 2 4 16\ndirect\n0.252690 0.882969 0.743590 Na\n0.747309 0.117031 0.256411 Na\n0.309057 0.503607 0.857898 Li\n0.690941 0.496394 0.142103 Li\n0.858307 0.467186 0.596227 Li\n0.141691 0.532815 0.403774 Li\n0.748533 0.047579 0.766593 B\n0.251466 0.952421 0.233408 B\n0.146513 0.250587 0.054041 P\n0.853486 0.749413 0.945959 P\n0.378234 0.227797 0.547399 P\n0.621764 0.772203 0.452602 P\n0.197936 0.067802 0.393992 O\n0.802063 0.932199 0.606009 O\n0.356996 0.376984 0.054406 O\n0.643003 0.623016 0.945595 O\n0.275841 0.065118 0.106291 O\n0.724157 0.934882 0.893710 O\n0.200340 0.379561 0.597122 O\n0.032915 0.816720 0.149295 O\n0.987622 0.335137 0.176728 O\n0.012376 0.664864 0.823273 O\n0.496581 0.138312 0.717559 O\n0.503417 0.861688 0.282442 O\n0.411305 0.712943 0.515572 O\n0.967084 0.183280 0.850706 O\n0.799658 0.620439 0.402879 O\n0.588693 0.287057 0.484429 O\n",
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"volume": 296.8415670516874,
"volume_molar": 6.384363215015141,
"formula_full": "Na2 Li4 B2 P4 O16",
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{
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"structure_string": "Na2 Cr2 As2 C2 O14\n1.0\n0.000000 5.286901 -0.240196\n6.404150 0.000000 0.000000\n0.000000 -0.011710 -8.766140\nNa Cr As C O\n2 2 2 2 14\ndirect\n0.840932 0.525623 0.176037 Na\n0.159067 0.025623 0.823964 Na\n0.231978 0.238258 0.328207 Cr\n0.768021 0.738258 0.671794 Cr\n0.294134 0.744296 0.433239 As\n0.705866 0.244296 0.566762 As\n0.372276 0.253605 0.065098 C\n0.627724 0.753605 0.934903 C\n0.482040 0.764710 0.814209 O\n0.774869 0.452659 0.683181 O\n0.787243 0.040266 0.679772 O\n0.112591 0.755367 0.599606 O\n0.390314 0.236160 0.525579 O\n0.609686 0.736160 0.474421 O\n0.517960 0.264710 0.185791 O\n0.212757 0.540266 0.320229 O\n0.225130 0.952659 0.316820 O\n0.869320 0.744911 0.887284 O\n0.130680 0.244911 0.112717 O\n0.548803 0.746293 0.069035 O\n0.887409 0.255367 0.400394 O\n0.451197 0.246293 0.930966 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.064755564393397,
"density_atomic": 0.07411826568950977,
"volume": 296.8229193618833,
"volume_molar": 8.125042732688138,
"formula_full": "Na2 Cr2 As2 C2 O14",
"formula_reduced": "NaCrAsCO7",
"formula_anonymous": "ABCDE7",
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"spacegroup": 4
},
{
"id": "jvasp-108153",
"created_at": "2022-09-04T14:38:18.713082Z",
"updated_at": "2022-09-04T14:38:18.713107Z",
"structure_string": "Ba1 Sr1 La1 Bi1 O6\n1.0\n5.425472 -0.000000 3.132397\n1.808491 5.115184 3.132397\n-0.000000 -0.000000 6.264795\nBa Sr La Bi O\n1 1 1 1 6\ndirect\n0.750000 0.749999 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Bi\n0.761110 0.761110 0.238890 O\n0.238890 0.761110 0.238890 O\n0.761110 0.238889 0.238890 O\n0.238889 0.238889 0.761110 O\n0.761110 0.238889 0.761110 O\n0.238890 0.761110 0.761111 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ba-Bi-La-O-Sr",
"density": 6.387908946094525,
"density_atomic": 0.05751675139567158,
"volume": 173.86239238735152,
"volume_molar": 10.470237998269832,
"formula_full": "Ba1 Sr1 La1 Bi1 O6",
"formula_reduced": "BaSrLaBiO6",
"formula_anonymous": "ABCDE6",
"energy_above_hull": 1.717339258,
"spacegroup": 216
},
{
"id": "jvasp-44534",
"created_at": "2022-09-04T14:38:30.601808Z",
"updated_at": "2022-09-04T14:38:30.601831Z",
"structure_string": "Li6 Zn2 P2 C2 O14\n1.0\n0.000000 5.037112 -0.013387\n6.432965 0.000000 0.000000\n0.000000 -0.231955 -8.361552\nLi Zn P C O\n6 2 2 2 14\ndirect\n0.045059 0.524010 0.002276 Li\n0.421103 0.212552 0.812473 Li\n0.445815 0.392117 0.469460 Li\n0.554185 0.892117 0.530540 Li\n0.578898 0.712553 0.187527 Li\n0.954942 0.024010 0.997724 Li\n0.045806 0.748518 0.715852 Zn\n0.954194 0.248517 0.284148 Zn\n0.041153 0.750393 0.335750 P\n0.958848 0.250393 0.664250 P\n0.537767 0.736276 0.877511 C\n0.462233 0.236276 0.122489 C\n0.923696 0.564373 0.237444 O\n0.959179 0.940347 0.232186 O\n0.544148 0.252835 0.270331 O\n0.343259 0.726180 0.367789 O\n0.895935 0.767979 0.497276 O\n0.104065 0.267978 0.502724 O\n0.374109 0.703232 0.990480 O\n0.455853 0.752836 0.729669 O\n0.040821 0.440346 0.767814 O\n0.076304 0.064373 0.762557 O\n0.790059 0.755796 0.912484 O\n0.209942 0.255796 0.087516 O\n0.656741 0.226180 0.632211 O\n0.625891 0.203232 0.009520 O\n",
"nsites": 26,
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"elements": [
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"density_atomic": 0.0959536809184328,
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"formula_full": "Li6 Zn2 P2 C2 O14",
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{
"id": "jvasp-57136",
"created_at": "2022-09-04T14:38:31.622805Z",
"updated_at": "2022-09-04T14:38:31.622829Z",
"structure_string": "Sr2 Mn2 V4 Ag4 O16\n1.0\n5.619218 0.000000 0.000000\n-2.809610 4.970373 -0.056872\n0.000000 -0.065874 13.661851\nSr Mn V Ag O\n2 2 4 4 16\ndirect\n0.918746 0.000000 0.250000 Sr\n0.081255 0.000001 0.750000 Sr\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.634502 0.350587 0.372086 V\n0.365498 0.649413 0.627914 V\n0.716085 0.350587 0.872086 V\n0.283915 0.649413 0.127914 V\n0.290579 0.686143 0.400976 Ag\n0.709422 0.313857 0.599024 Ag\n0.604436 0.313856 0.099024 Ag\n0.395564 0.686144 0.900976 Ag\n0.079199 0.307387 0.098558 O\n0.278163 0.177349 0.385227 O\n0.100813 0.822650 0.114773 O\n0.228189 0.307388 0.598558 O\n0.920801 0.692613 0.901442 O\n0.771812 0.692613 0.401442 O\n0.280731 0.680817 0.746745 O\n0.575509 0.789198 0.053413 O\n0.719269 0.319183 0.253255 O\n0.400085 0.680816 0.246745 O\n0.424491 0.210802 0.946587 O\n0.213689 0.789198 0.553413 O\n0.899187 0.177350 0.885227 O\n0.786311 0.210802 0.446588 O\n0.599915 0.319184 0.753255 O\n0.721838 0.822651 0.614773 O\n",
"nsites": 28,
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"elements": [
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"density_atomic": 0.0733850485089109,
"volume": 381.5491107374557,
"volume_molar": 8.20622304183495,
"formula_full": "Sr2 Mn2 V4 Ag4 O16",
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},
{
"id": "jvasp-112707",
"created_at": "2022-09-04T14:38:42.438900Z",
"updated_at": "2022-09-04T14:38:42.438931Z",
"structure_string": "Ba6 Bi2 Ru2 Ir2 O18\n1.0\n5.971137 0.003761 0.120662\n-2.966902 5.181890 0.120662\n-0.034362 -0.059312 14.895155\nBa Bi Ru Ir O\n6 2 2 2 18\ndirect\n0.340109 0.673799 0.405803 Ba\n0.325729 0.656831 0.096403 Ba\n0.656832 0.325728 0.596403 Ba\n0.673799 0.340108 0.905803 Ba\n0.994255 0.006292 0.249945 Ba\n0.006293 0.994255 0.749945 Ba\n0.998617 0.999405 0.500661 Bi\n0.999406 0.998615 0.000661 Bi\n0.681453 0.350966 0.335153 Ru\n0.350967 0.681453 0.835153 Ru\n0.649405 0.319218 0.166281 Ir\n0.319218 0.649404 0.666281 Ir\n0.504165 0.026740 0.262792 O\n0.974912 0.497501 0.239977 O\n0.494756 0.508687 0.751445 O\n0.508687 0.494755 0.251445 O\n0.213083 0.866212 0.902987 O\n0.132192 0.787653 0.593966 O\n0.787653 0.132191 0.093966 O\n0.866212 0.213082 0.402987 O\n0.597949 0.786585 0.570430 O\n0.134564 0.318836 0.601044 O\n0.318836 0.134563 0.101044 O\n0.861937 0.677305 0.397033 O\n0.216890 0.403964 0.926075 O\n0.026741 0.504165 0.762792 O\n0.786586 0.597948 0.070430 O\n0.403964 0.216890 0.426075 O\n0.677306 0.861937 0.897033 O\n0.497502 0.974911 0.739977 O\n",
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"elements": [
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],
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"density": 7.621442598836162,
"density_atomic": 0.06505698616524666,
"volume": 461.1341804829249,
"volume_molar": 9.256716480384728,
"formula_full": "Ba6 Bi2 Ru2 Ir2 O18",
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{
"id": "jvasp-112064",
"created_at": "2022-09-04T14:38:43.588422Z",
"updated_at": "2022-09-04T14:38:43.588433Z",
"structure_string": "Al1 H16 C10 Cl1 O4\n1.0\n4.496240 -0.200018 -1.138609\n-2.550008 6.994079 -1.400807\n-0.263689 0.476400 9.790473\nAl H C Cl O\n1 16 10 1 4\ndirect\n0.196207 0.312812 0.902877 Al\n0.406441 0.728737 0.533225 H\n0.794590 0.499479 0.443904 H\n0.448214 0.403007 0.494956 H\n0.721191 0.653748 0.732193 H\n0.084099 0.729585 0.687969 H\n0.573598 0.192320 0.263573 H\n0.795984 0.054451 0.226325 H\n0.351664 0.626502 0.351268 H\n0.922437 0.178277 0.491910 H\n-0.005698 0.921982 0.570000 H\n0.917271 0.835181 0.383158 H\n0.395950 0.830372 0.976419 H\n0.980363 0.737384 0.960546 H\n0.296935 0.752510 0.199095 H\n0.085117 -0.093308 0.206633 H\n0.521674 0.050854 0.479556 H\n0.209304 0.861777 0.012128 C\n0.288080 0.889050 0.177600 C\n0.804627 0.873129 0.462056 C\n0.710434 0.046368 0.432107 C\n0.602381 0.054493 0.270907 C\n0.655168 0.534957 0.510365 C\n0.533247 0.690455 0.460734 C\n0.971038 0.467052 0.745686 C\n0.162403 0.027458 0.956904 C\n0.863575 0.606928 0.673360 C\n0.572502 0.520795 0.088307 Cl\n0.835723 0.381496 0.831184 O\n0.021363 0.127368 0.007777 O\n0.274492 0.088297 0.855991 O\n0.224366 0.433918 0.740947 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 1.4295981573697616,
"density_atomic": 0.10488435330690123,
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"formula_full": "Al1 H16 C10 Cl1 O4",
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{
"id": "jvasp-113226",
"created_at": "2022-09-04T14:38:48.294703Z",
"updated_at": "2022-09-04T14:38:48.294735Z",
"structure_string": "Li4 Cr2 P4 H3 O16\n1.0\n4.867442 0.018344 0.150473\n1.838870 7.350657 0.069131\n-0.009702 -0.021248 8.196049\nLi Cr P H O\n4 2 4 3 16\ndirect\n0.119677 0.324919 0.346412 Li\n0.391840 0.151069 0.875489 Li\n0.598380 0.839511 0.119761 Li\n0.887819 0.680277 0.642184 Li\n0.006501 0.500903 0.994262 Cr\n0.494854 0.002428 0.496650 Cr\n0.631392 0.240823 0.152670 P\n0.879208 0.251358 0.668288 P\n0.112660 0.746625 0.328884 P\n0.374429 0.766148 0.842751 P\n0.965726 0.012137 0.009974 H\n0.444207 0.513648 0.428223 H\n0.536409 0.498645 0.654454 H\n0.655219 0.143477 0.691710 O\n0.855348 0.350456 0.173579 O\n0.716721 0.451354 0.592483 O\n0.626739 0.657399 0.941471 O\n0.480616 0.811938 0.671303 O\n0.757238 0.053406 0.060199 O\n0.351639 0.842970 0.308612 O\n0.991241 0.700329 0.169917 O\n0.517925 0.192578 0.319720 O\n0.389829 0.340907 0.044721 O\n0.236962 0.549063 0.416437 O\n0.166142 0.642645 0.814584 O\n0.006710 0.296061 0.825979 O\n0.103242 0.175454 0.535206 O\n0.246780 0.941602 0.940185 O\n0.883430 0.839961 0.453786 O\n",
"nsites": 29,
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],
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"density_atomic": 0.09898249137899189,
"volume": 292.98110803215224,
"volume_molar": 6.084046457208231,
"formula_full": "Li4 Cr2 P4 H3 O16",
"formula_reduced": "Li4Cr2P4H3O16",
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{
"id": "jvasp-113251",
"created_at": "2022-09-04T14:38:49.043153Z",
"updated_at": "2022-09-04T14:38:49.043173Z",
"structure_string": "Li4 Cr3 Sn3 Te2 O16\n1.0\n6.191195 -0.044733 0.085822\n3.081330 5.370131 0.085822\n-0.105971 -0.060861 10.051463\nLi Cr Sn Te O\n4 3 3 2 16\ndirect\n0.673824 0.673823 0.102886 Li\n0.988624 0.988624 0.011382 Li\n0.992923 0.992923 0.502032 Li\n0.335262 0.335262 0.595639 Li\n0.831080 0.831080 0.786051 Cr\n0.170014 0.665880 0.287341 Cr\n0.665880 0.170014 0.287341 Cr\n0.831299 0.333357 0.785233 Sn\n0.169376 0.169376 0.285538 Sn\n0.333357 0.831299 0.785233 Sn\n0.676128 0.676128 0.502920 Te\n0.345193 0.345193 0.017900 Te\n0.150460 0.150461 0.901242 O\n0.139138 0.696211 0.899488 O\n0.339549 0.339549 0.389182 O\n0.493453 0.038338 0.164168 O\n0.038338 0.493453 0.164168 O\n0.842253 0.842253 0.397792 O\n0.964848 0.524741 0.662304 O\n0.508742 0.508742 0.668055 O\n0.842714 0.306186 0.398934 O\n0.994690 0.994690 0.192036 O\n0.992626 0.992626 0.682503 O\n0.669630 0.669630 0.894199 O\n0.483772 0.483771 0.167829 O\n0.306186 0.842714 0.398934 O\n0.524741 0.964848 0.662304 O\n0.696211 0.139139 0.899488 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.08342339730438363,
"volume": 335.6372541127463,
"volume_molar": 7.218767102024454,
"formula_full": "Li4 Cr3 Sn3 Te2 O16",
"formula_reduced": "Li4Cr3Sn3(TeO8)2",
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{
"id": "jvasp-119664",
"created_at": "2022-09-04T14:38:53.272524Z",
"updated_at": "2022-09-04T14:38:53.272556Z",
"structure_string": "Ba6 Ca2 Ta1 Ru3 O18\n1.0\n5.962677 -0.000052 -0.000198\n2.981386 5.163806 -0.000000\n0.000445 -0.000257 14.797178\nBa Ca Ta Ru O\n6 2 1 3 18\ndirect\n0.333333 0.333334 0.607015 Ba\n0.666666 0.666668 0.410565 Ba\n0.666667 0.666667 0.100781 Ba\n0.333329 0.333336 0.908670 Ba\n0.999998 0.000001 0.752246 Ba\n-0.000000 0.000001 0.247737 Ba\n0.000001 0.000000 0.501611 Ca\n0.999998 0.000002 -0.000397 Ca\n0.333332 0.333334 0.344818 Ta\n0.333335 0.333333 0.155492 Ru\n0.666669 0.666667 0.658154 Ru\n0.666661 0.666670 0.842799 Ru\n0.177535 0.644939 0.086980 O\n0.484183 0.031633 0.246490 O\n0.515825 0.515832 0.749993 O\n0.968344 0.515829 0.749996 O\n0.515825 0.968345 0.749993 O\n0.177535 0.177528 0.086980 O\n0.644946 0.177527 0.086984 O\n0.823768 0.823785 0.908884 O\n0.172485 0.172489 0.407995 O\n0.823768 0.352449 0.908884 O\n0.822468 0.822462 0.589827 O\n0.355080 0.822462 0.589823 O\n0.822467 0.355072 0.589827 O\n0.031632 0.484185 0.246489 O\n0.655025 0.172489 0.407996 O\n0.172485 0.655028 0.407995 O\n0.352434 0.823784 0.908881 O\n0.484183 0.484185 0.246490 O\n",
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],
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"density": 6.109413327896996,
"density_atomic": 0.06584593476288998,
"volume": 455.6089925373443,
"volume_molar": 9.14580494860559,
"formula_full": "Ba6 Ca2 Ta1 Ru3 O18",
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{
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"created_at": "2022-09-04T14:38:54.116514Z",
"updated_at": "2022-09-04T14:38:54.116533Z",
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{
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}