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"results": [
{
"id": "jvasp-116616",
"created_at": "2022-09-04T14:38:52.696304Z",
"updated_at": "2022-09-04T14:38:52.696337Z",
"structure_string": "K2 Rb1 Eu1 V2 O8\n1.0\n6.023910 0.000000 0.000000\n-3.011956 5.216858 0.000000\n-0.000000 -0.000000 7.659321\nK Rb Eu V O\n2 1 1 2 8\ndirect\n0.333333 0.666667 0.682383 K\n0.666667 0.333333 0.317617 K\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Eu\n0.333333 0.666667 0.236457 V\n0.666667 0.333333 0.763543 V\n0.333333 0.666667 0.017665 O\n0.666667 0.333333 0.982335 O\n0.176590 0.823410 0.318126 O\n0.823410 0.176590 0.681873 O\n0.176590 0.353181 0.318126 O\n0.823409 0.646819 0.681873 O\n0.646819 0.823410 0.318126 O\n0.353181 0.176590 0.681873 O\n",
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{
"id": "jvasp-59853",
"created_at": "2022-09-04T14:36:31.105382Z",
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"structure_string": "Y2 Co6 Se4 Cl2 O16\n1.0\n6.273357 -0.000079 -0.006692\n-0.000032 6.898545 -0.001472\n0.009838 0.002461 9.386328\nY Co Se Cl O\n2 6 4 2 16\ndirect\n0.750001 0.736647 0.250000 Y\n0.250000 0.263354 0.750001 Y\n0.500000 -0.000000 0.000000 Co\n0.500000 -0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.250000 0.794824 0.750004 Co\n0.750002 0.205176 0.249996 Co\n0.000000 -0.000000 0.500000 Co\n0.750013 0.409448 0.563034 Se\n0.249989 0.590552 0.436966 Se\n0.250002 0.590545 0.063052 Se\n0.749999 0.409456 0.936949 Se\n0.749930 0.859179 0.750059 Cl\n0.250071 0.140822 0.249941 Cl\n0.033817 0.746533 0.412904 O\n0.466376 0.746362 0.413097 O\n0.533811 0.253488 0.912898 O\n0.250000 -0.012567 0.610982 O\n0.750000 0.012566 0.389018 O\n0.966361 0.253628 0.913071 O\n0.033640 0.746373 0.086929 O\n0.750006 0.012574 0.110983 O\n0.966184 0.253467 0.587097 O\n0.533625 0.253639 0.586904 O\n0.466190 0.746513 0.087102 O\n0.249770 0.574613 0.621927 O\n0.749804 0.425389 0.121906 O\n0.250197 0.574611 0.878094 O\n0.249995 -0.012574 0.889018 O\n0.750231 0.425387 0.378074 O\n",
"nsites": 30,
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"elements": [
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"density_atomic": 0.07385289330912025,
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"formula_full": "Y2 Co6 Se4 Cl2 O16",
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"spacegroup": 59
},
{
"id": "jvasp-85550",
"created_at": "2022-09-04T14:36:18.090749Z",
"updated_at": "2022-09-04T14:36:18.090769Z",
"structure_string": "Rb2 Cd2 H4 I6 O2\n1.0\n5.461390 4.945281 -0.083493\n-5.461390 4.945281 0.083493\n-0.043391 0.000000 8.816563\nRb Cd H I O\n2 2 4 6 2\ndirect\n0.508031 0.719008 0.824673 Rb\n0.280992 0.491969 0.324673 Rb\n0.970706 0.966014 0.496979 Cd\n0.033986 0.029294 -0.003021 Cd\n0.126657 0.487072 0.680231 H\n0.512928 0.873343 0.180232 H\n0.274219 0.351428 0.703001 H\n0.648571 0.725781 0.203001 H\n0.796040 0.614206 0.487487 I\n0.385794 0.203960 0.987487 I\n0.846114 0.171722 0.242853 I\n0.828278 0.153886 0.742853 I\n0.348714 -0.004199 0.486657 I\n0.004199 0.651286 0.986656 I\n0.250620 0.465650 0.650617 O\n0.534349 0.749379 0.150617 O\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.033599219147461674,
"volume": 476.2015429518919,
"volume_molar": 17.923454511159242,
"formula_full": "Rb2 Cd2 H4 I6 O2",
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"formula_anonymous": "ABCD2E3",
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"spacegroup": 9
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{
"id": "jvasp-42332",
"created_at": "2022-09-04T14:36:18.316694Z",
"updated_at": "2022-09-04T14:36:18.316727Z",
"structure_string": "Li4 Mn2 P4 H2 O16\n1.0\n0.000000 4.746533 0.008269\n8.246545 0.000000 0.000000\n0.000000 -1.900005 -7.311982\nLi Mn P H O\n4 2 4 2 16\ndirect\n0.364842 0.637478 0.902635 Li\n0.635156 0.137478 0.097365 Li\n0.854205 0.861075 0.403191 Li\n0.145793 0.361075 0.596808 Li\n0.252270 -0.001019 0.746789 Mn\n0.747729 0.498981 0.253210 Mn\n0.880740 0.855086 0.005445 P\n0.119258 0.355086 0.994555 P\n0.377582 0.641966 0.510748 P\n0.622416 0.141965 0.489251 P\n0.771045 0.491343 0.759796 H\n0.228953 0.991343 0.240204 H\n0.882202 0.335286 0.102027 O\n0.117796 0.835286 0.897973 O\n0.992242 0.444407 0.806820 O\n0.866528 0.027089 0.598530 O\n0.741460 0.307647 0.455823 O\n0.007756 0.944407 0.193179 O\n0.612833 0.662613 0.399645 O\n0.258538 0.807647 0.544177 O\n0.761852 0.692261 0.045657 O\n0.638235 0.972535 0.903533 O\n0.498948 0.552334 0.693891 O\n0.387166 0.162613 0.600355 O\n0.238146 0.192261 0.954342 O\n0.361764 0.472535 0.096466 O\n0.501050 0.052334 0.306109 O\n0.133470 0.527089 0.401470 O\n",
"nsites": 28,
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],
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"density_atomic": 0.09787483051515496,
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"formula_full": "Li4 Mn2 P4 H2 O16",
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{
"id": "jvasp-86808",
"created_at": "2022-09-04T14:36:17.601771Z",
"updated_at": "2022-09-04T14:36:17.601789Z",
"structure_string": "H6 Au2 C4 N2 Cl2\n1.0\n4.033339 0.000000 -0.234807\n0.000000 6.187904 0.000000\n0.007253 0.000000 9.058915\nH Au C N Cl\n6 2 4 2 2\ndirect\n0.718625 0.560900 0.126745 H\n0.363893 0.706597 0.049848 H\n0.281795 0.352798 0.873335 H\n0.281375 0.060901 0.873255 H\n0.636107 0.206597 0.950152 H\n0.718205 0.852797 0.126665 H\n0.138933 0.706757 0.584916 Au\n0.861067 0.206758 0.415084 Au\n0.677090 0.206757 0.605934 C\n0.322909 0.706757 0.394066 C\n0.434616 0.206763 0.863073 C\n0.565383 0.706763 0.136927 C\n0.430056 0.706756 0.277481 N\n0.569943 0.206756 0.722519 N\n0.079239 0.206760 0.186961 Cl\n0.920760 0.706759 0.813039 Cl\n",
"nsites": 16,
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"elements": [
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"N",
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],
"chemical_system": "Au-C-Cl-H-N",
"density": 4.01685752782935,
"density_atomic": 0.07076447067230043,
"volume": 226.10216465962958,
"volume_molar": 8.510119135756169,
"formula_full": "H6 Au2 C4 N2 Cl2",
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"formula_anonymous": "ABCD2E3",
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},
{
"id": "jvasp-52291",
"created_at": "2022-09-04T14:36:32.289990Z",
"updated_at": "2022-09-04T14:36:32.290000Z",
"structure_string": "Sr4 Li1 Cu1 C2 O10\n1.0\n0.000000 5.543269 -0.000000\n2.771634 -2.771634 7.347557\n5.543269 0.000000 0.000000\nSr Li Cu C O\n4 1 1 2 10\ndirect\n0.114130 0.228260 0.385870 Sr\n0.385871 0.771740 0.114129 Sr\n0.614130 0.228260 0.885870 Sr\n0.885871 0.771740 0.614129 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Cu\n0.763147 0.526291 0.236854 C\n0.236855 0.473709 0.763146 C\n0.424175 0.559605 0.575826 O\n0.732619 0.993215 0.739401 O\n0.267383 0.006785 0.732618 O\n0.864569 0.440395 0.424174 O\n0.739402 0.006785 0.260598 O\n0.575827 0.440395 0.135431 O\n0.260599 0.993215 0.267382 O\n0.148363 0.296726 0.851637 O\n0.851638 0.703274 0.148362 O\n0.135432 0.559605 0.864568 O\n",
"nsites": 18,
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],
"chemical_system": "C-Cu-Li-O-Sr",
"density": 4.449558956513303,
"density_atomic": 0.07972556996293352,
"volume": 225.7744912751162,
"volume_molar": 7.55358759153412,
"formula_full": "Sr4 Li1 Cu1 C2 O10",
"formula_reduced": "Sr4LiCu(CO5)2",
"formula_anonymous": "ABC2D4E10",
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"spacegroup": 121
},
{
"id": "jvasp-119665",
"created_at": "2022-09-04T14:38:52.161963Z",
"updated_at": "2022-09-04T14:38:52.161990Z",
"structure_string": "Ba4 Ca1 Cu2 C1 O9\n1.0\n5.802183 0.005524 0.000000\n-0.180280 5.799384 0.000000\n-0.000000 -0.000000 8.233765\nBa Ca Cu C O\n4 1 2 1 9\ndirect\n0.506918 0.987822 0.766246 Ba\n0.012177 0.493081 0.766246 Ba\n0.506918 0.987822 0.233754 Ba\n0.012177 0.493081 0.233754 Ba\n0.005551 -0.005551 0.000000 Ca\n0.508565 0.491434 -0.000000 Cu\n0.992702 0.007297 0.500000 Cu\n0.484494 0.515505 0.500000 C\n0.560196 0.439803 0.638147 O\n0.281748 0.264657 -0.000000 O\n0.735342 0.718251 -0.000000 O\n0.996865 0.003134 0.719383 O\n0.731984 0.268015 -0.000000 O\n0.996865 0.003134 0.280618 O\n0.560196 0.439803 0.361853 O\n0.283049 0.716950 -0.000000 O\n0.327349 0.672650 0.500000 O\n",
"nsites": 17,
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"elements": [
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"density": 5.2290357551470015,
"density_atomic": 0.06135702760690742,
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"formula_full": "Ba4 Ca1 Cu2 C1 O9",
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},
{
"id": "jvasp-119629",
"created_at": "2022-09-04T14:38:52.162328Z",
"updated_at": "2022-09-04T14:38:52.162346Z",
"structure_string": "Nb2 Pb4 Se4 Cl2 O16\n1.0\n5.469685 0.000000 0.000000\n-0.000000 7.900971 3.179141\n0.000000 -0.098577 10.773386\nNb Pb Se Cl O\n2 4 4 2 16\ndirect\n0.479397 0.339934 0.065325 Nb\n0.979397 0.660065 0.934675 Nb\n0.947113 0.185461 0.798965 Pb\n0.447113 0.814538 0.201036 Pb\n0.984293 0.697272 0.520378 Pb\n0.484293 0.302728 0.479622 Pb\n0.494945 0.489206 0.725781 Se\n0.994945 0.510794 0.274220 Se\n0.481854 0.880597 0.798006 Se\n0.981853 0.119402 0.201995 Se\n0.005206 0.133639 0.541206 Cl\n0.505206 0.866361 0.458794 Cl\n0.234303 0.422414 0.668081 O\n0.794390 0.463162 0.045626 O\n0.294390 0.536838 0.954374 O\n0.066067 0.681289 0.128931 O\n0.566067 0.318710 0.871070 O\n0.734303 0.577586 0.331919 O\n0.214202 0.558404 0.374694 O\n0.188711 0.175232 0.063946 O\n0.039214 0.910217 0.269279 O\n0.539213 0.089783 0.730722 O\n0.702794 0.116751 0.119608 O\n0.202795 0.883248 0.880392 O\n0.402884 0.326713 0.233058 O\n0.688711 0.824767 0.936055 O\n0.714202 0.441595 0.625307 O\n0.902884 0.673287 0.766942 O\n",
"nsites": 28,
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],
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"density": 5.889413997701616,
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"formula_full": "Nb2 Pb4 Se4 Cl2 O16",
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},
{
"id": "jvasp-119494",
"created_at": "2022-09-04T14:38:51.524012Z",
"updated_at": "2022-09-04T14:38:51.524034Z",
"structure_string": "Li1 Cu1 Ru2 Rh2 O8\n1.0\n5.329562 0.010721 -2.959745\n-1.498484 4.753161 -3.510902\n-0.032176 -0.010721 6.096169\nLi Cu Ru Rh O\n1 1 2 2 8\ndirect\n0.379459 0.379458 0.000000 Li\n0.132460 0.632460 0.500000 Cu\n0.749838 0.026299 0.276461 Ru\n0.749838 0.473377 0.723540 Ru\n0.752175 0.999191 0.752985 Rh\n0.246207 0.999191 0.247016 Rh\n0.988218 0.767327 0.220891 O\n0.546437 0.767328 0.779111 O\n0.977764 0.735785 0.758023 O\n0.977764 0.219742 0.241979 O\n0.476760 0.230258 0.246502 O\n0.983757 0.230258 0.753499 O\n0.519660 0.253983 0.734323 O\n0.519661 0.785337 0.265678 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.546306854538033,
"density_atomic": 0.09101067337627025,
"volume": 153.82811137018027,
"volume_molar": 6.616960996544158,
"formula_full": "Li1 Cu1 Ru2 Rh2 O8",
"formula_reduced": "LiCuRu2(RhO4)2",
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},
{
"id": "jvasp-117092",
"created_at": "2022-09-04T14:38:46.551828Z",
"updated_at": "2022-09-04T14:38:46.551857Z",
"structure_string": "Li4 Nb2 Fe3 Co3 O16\n1.0\n5.764494 0.026191 0.064086\n2.892945 4.986076 0.064086\n-0.076987 -0.044572 9.396277\nLi Nb Fe Co O\n4 2 3 3 16\ndirect\n0.668388 0.668389 0.101192 Li\n0.000298 0.000298 0.004780 Li\n-0.000023 -0.000023 0.503669 Li\n0.334450 0.334451 0.604737 Li\n0.667179 0.667181 0.505935 Nb\n0.331443 0.331444 0.004260 Nb\n0.830514 0.830517 0.783154 Fe\n0.175512 0.655757 0.283302 Fe\n0.655755 0.175513 0.283302 Fe\n0.167848 0.167849 0.285561 Co\n0.337484 0.831134 0.784729 Co\n0.831131 0.337487 0.784729 Co\n0.163103 0.163104 0.901478 O\n0.161862 0.673866 0.900057 O\n0.331703 0.331704 0.390971 O\n0.482901 0.036223 0.166482 O\n0.036222 0.482902 0.166482 O\n0.837267 0.837269 0.399887 O\n0.966297 0.516543 0.666371 O\n0.518159 0.518161 0.666112 O\n0.833338 0.327887 0.401179 O\n-0.001572 -0.001572 0.194073 O\n-0.001431 -0.001431 0.692157 O\n0.668279 0.668282 0.887799 O\n0.485420 0.485422 0.162088 O\n0.327886 0.833340 0.401179 O\n0.516541 0.966300 0.666371 O\n0.673864 0.161864 0.900057 O\n",
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"formula_full": "Li4 Nb2 Fe3 Co3 O16",
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{
"id": "jvasp-111796",
"created_at": "2022-09-04T14:38:41.877163Z",
"updated_at": "2022-09-04T14:38:41.877188Z",
"structure_string": "Na1 Sr2 La1 Ti4 O12\n1.0\n5.504401 0.000000 0.000000\n0.000000 5.504401 0.000000\n0.000000 0.000000 7.884874\nNa Sr La Ti O\n1 2 1 4 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.247722 Ti\n0.500000 0.000000 0.752277 Ti\n0.500000 0.000000 0.247722 Ti\n0.000000 0.500000 0.752277 Ti\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.718823 0.281176 0.751265 O\n0.208669 0.791331 0.245042 O\n0.281176 0.718823 0.751265 O\n0.718823 0.718823 0.248734 O\n0.791331 0.791331 0.754958 O\n0.281176 0.281176 0.248734 O\n0.500000 0.000000 0.000000 O\n0.208669 0.208669 0.754958 O\n0.791331 0.208669 0.245042 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 20,
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],
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"volume": 238.8993058557694,
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"formula_full": "Na1 Sr2 La1 Ti4 O12",
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{
"id": "jvasp-52817",
"created_at": "2022-09-04T14:36:12.927248Z",
"updated_at": "2022-09-04T14:36:12.927271Z",
"structure_string": "Li1 Al3 Si9 N14 O2\n1.0\n5.709014 -0.000850 -0.003979\n0.016098 7.880025 0.002539\n0.026794 3.904131 6.858375\nLi Al Si N O\n1 3 9 14 2\ndirect\n0.285365 0.333040 0.338636 Li\n0.542050 0.754798 0.166264 Al\n0.842942 0.424011 0.496611 Al\n0.340417 0.575750 0.909247 Al\n0.050688 0.250552 0.921974 Si\n0.331845 0.512185 0.570929 Si\n0.039848 0.915922 0.832491 Si\n0.342055 0.910514 0.514322 Si\n0.540092 0.093526 0.741285 Si\n0.840324 0.083186 0.428631 Si\n0.543086 0.171070 0.082174 Si\n0.851809 0.482505 0.080528 Si\n0.051051 0.832354 0.252880 Si\n0.799132 0.013356 0.676569 N\n0.291845 0.309285 0.019327 N\n0.053332 0.663227 0.954237 N\n0.073010 0.387276 0.672106 N\n0.414995 0.669299 0.653022 N\n0.297785 0.991462 0.685361 N\n0.280218 0.668711 0.320515 N\n0.795690 0.316745 0.000614 N\n0.563741 0.053185 0.342951 N\n0.540924 0.344659 0.587930 N\n0.544149 0.014452 0.987829 N\n0.918543 0.331579 0.324862 N\n0.041931 0.997289 0.003829 N\n0.065429 0.947957 0.393975 N\n0.580750 0.595211 0.059563 O\n0.805741 0.690238 0.314663 O\n",
"nsites": 29,
"nelements": 5,
"elements": [
"Li",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Li-N-O-Si",
"density": 3.061523048029216,
"density_atomic": 0.09400842318179208,
"volume": 308.48299565582795,
"volume_molar": 6.405958696227119,
"formula_full": "Li1 Al3 Si9 N14 O2",
"formula_reduced": "LiAl3Si9(N7O)2",
"formula_anonymous": "AB2C3D9E14",
"energy_above_hull": 4.866287527586207,
"spacegroup": 1
}
]
}