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{
"id": "jvasp-51719",
"created_at": "2022-09-04T14:38:12.938922Z",
"updated_at": "2022-09-04T14:38:12.938938Z",
"structure_string": "K1 P1 H2 S1 O3\n1.0\n3.069850 3.158346 -1.073918\n-3.069850 3.158346 1.073918\n-0.010184 0.000000 5.872523\nK P H S O\n1 1 2 1 3\ndirect\n0.156526 0.843475 0.392715 K\n0.654724 0.345278 0.889854 P\n0.167395 0.204020 0.807348 H\n0.795981 0.832606 0.807348 H\n0.608190 0.391811 0.206328 S\n0.896712 0.103289 0.905434 O\n0.346738 0.260431 0.724490 O\n0.739571 0.653263 0.724490 O\n",
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{
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"structure_string": "H6 C4 S2 N2 O2\n1.0\n4.167958 0.067750 0.135451\n1.943747 6.206531 0.178332\n-0.101585 -0.242082 6.816741\nH C S N O\n6 4 2 2 2\ndirect\n0.895900 0.967169 0.157218 H\n0.895902 0.467169 0.657214 H\n0.657599 0.869176 0.332894 H\n0.657601 0.369179 0.832893 H\n0.171987 0.777864 0.537813 H\n0.171994 0.277865 0.037810 H\n0.915717 0.852149 0.276744 C\n0.915719 0.352151 0.776743 C\n0.080203 0.124435 0.699983 C\n0.080203 0.624434 0.199982 C\n0.364186 0.933689 0.817170 S\n0.364186 0.433688 0.317168 S\n0.138099 0.890562 0.427996 N\n0.138102 0.390566 0.927992 N\n0.960141 0.098782 0.523448 O\n0.960141 0.598783 0.023447 O\n",
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"formula_full": "H6 C4 S2 N2 O2",
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{
"id": "jvasp-108718",
"created_at": "2022-09-04T14:38:17.400584Z",
"updated_at": "2022-09-04T14:38:17.400605Z",
"structure_string": "Zn1 Cu2 Sn1 Se1 S3\n1.0\n5.048469 0.001295 -2.266345\n-1.004475 4.938192 -2.267540\n-0.007184 0.008771 6.782914\nZn Cu Sn Se S\n1 2 1 1 3\ndirect\n0.245914 0.763635 0.504803 Zn\n0.977505 0.980767 0.983893 Cu\n0.773393 0.246137 0.514141 Cu\n0.503694 0.506272 0.998536 Sn\n0.369721 0.358712 0.261288 Se\n0.888718 0.898307 0.257427 S\n0.106995 0.631243 0.740140 S\n0.634069 0.114921 0.739767 S\n",
"nsites": 8,
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],
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"density": 4.774665708561909,
"density_atomic": 0.04729559054513124,
"volume": 169.1489609875174,
"volume_molar": 12.73298565593223,
"formula_full": "Zn1 Cu2 Sn1 Se1 S3",
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{
"id": "jvasp-112090",
"created_at": "2022-09-04T14:38:42.577814Z",
"updated_at": "2022-09-04T14:38:42.577834Z",
"structure_string": "H6 C4 S2 N2 O2\n1.0\n5.422659 0.066672 0.726099\n2.409676 5.130241 1.555098\n0.039060 -0.116035 6.093504\nH C S N O\n6 4 2 2 2\ndirect\n0.937974 0.076248 0.889239 H\n0.437975 0.576252 0.389240 H\n0.659307 0.086445 0.750090 H\n0.159310 0.586443 0.250093 H\n0.163659 0.125835 0.533990 H\n0.663662 0.625834 0.033993 H\n0.808798 0.164801 0.740450 C\n0.308800 0.664801 0.240451 C\n0.939672 0.012952 0.384448 C\n0.439674 0.512951 0.884449 C\n0.668473 0.966544 0.360588 S\n0.168474 0.466545 0.860588 S\n0.976577 0.123316 0.539673 N\n0.476579 0.623315 0.039675 N\n0.161735 0.946221 0.236475 O\n0.661737 0.446219 0.736477 O\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.09457741727522738,
"volume": 169.17357717052897,
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"formula_full": "H6 C4 S2 N2 O2",
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{
"id": "jvasp-11046",
"created_at": "2022-09-04T14:37:19.707826Z",
"updated_at": "2022-09-04T14:37:19.707836Z",
"structure_string": "Sr4 Mn2 Cu2 S2 O6\n1.0\n3.877164 0.000000 -0.000000\n-0.000000 3.877164 -0.000000\n0.000000 0.000000 15.832524\nSr Mn Cu S O\n4 2 2 2 6\ndirect\n0.500000 0.000000 0.184270 Sr\n0.000000 0.500000 0.815730 Sr\n0.500000 0.000000 0.413700 Sr\n0.000000 0.500000 0.586300 Sr\n0.000000 0.500000 0.305932 Mn\n0.500000 0.000000 0.694068 Mn\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.092040 S\n0.500000 0.000000 0.907960 S\n0.500000 0.500000 0.288580 O\n0.000000 0.000000 0.288580 O\n0.000000 0.000000 0.711420 O\n0.500000 0.500000 0.711420 O\n0.000000 0.500000 0.430437 O\n0.500000 0.000000 0.569563 O\n",
"nsites": 16,
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"elements": [
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"density": 5.215849750362551,
"density_atomic": 0.0672266521893736,
"volume": 238.0008445895673,
"volume_molar": 8.957966169482866,
"formula_full": "Sr4 Mn2 Cu2 S2 O6",
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},
{
"id": "jvasp-101372",
"created_at": "2022-09-04T14:36:31.669246Z",
"updated_at": "2022-09-04T14:36:31.669271Z",
"structure_string": "Rb4 Er4 Se4 Cl8 O12\n1.0\n6.511818 0.000000 -0.815699\n0.000000 6.926431 0.000000\n-0.012108 0.000000 16.615293\nRb Er Se Cl O\n4 4 4 8 12\ndirect\n0.177675 0.198958 0.940092 Rb\n0.677676 0.301042 0.440092 Rb\n0.822325 0.801042 0.059908 Rb\n0.322325 0.698958 0.559907 Rb\n0.876647 0.653257 0.740402 Er\n0.623353 0.153257 0.759598 Er\n0.123353 0.346743 0.259598 Er\n0.376647 0.846743 0.240402 Er\n0.923590 0.841232 0.297518 Se\n0.423589 0.658768 0.797518 Se\n0.576411 0.341232 0.202482 Se\n0.076410 0.158768 0.702482 Se\n0.674362 0.135681 0.918766 Cl\n0.493494 0.162211 0.604020 Cl\n0.993494 0.337789 0.104020 Cl\n0.006506 0.662211 0.895979 Cl\n0.325638 0.864319 0.081234 Cl\n0.825638 0.635681 0.581233 Cl\n0.506506 0.837789 0.395979 Cl\n0.174362 0.364319 0.418766 Cl\n0.423674 0.169768 0.243251 O\n0.716838 0.851633 0.225295 O\n0.919713 0.975948 0.732208 O\n0.419713 0.524051 0.232208 O\n0.923674 0.330232 0.743251 O\n0.576326 0.830232 0.756749 O\n0.080287 0.024051 0.267792 O\n0.216837 0.648367 0.725295 O\n0.076326 0.669768 0.256749 O\n0.580287 0.475949 0.767792 O\n0.283162 0.148367 0.774705 O\n0.783163 0.351633 0.274705 O\n",
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"volume": 749.3420852831683,
"volume_molar": 14.102010984272388,
"formula_full": "Rb4 Er4 Se4 Cl8 O12",
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},
{
"id": "jvasp-86206",
"created_at": "2022-09-04T14:35:54.987785Z",
"updated_at": "2022-09-04T14:35:54.987810Z",
"structure_string": "H6 Au2 C4 N2 Cl2\n1.0\n4.030959 0.000000 -0.233969\n0.000000 6.188351 0.000000\n0.009198 0.000000 9.061895\nH Au C N Cl\n6 2 4 2 2\ndirect\n0.718098 0.560570 0.126506 H\n0.363801 0.707011 0.049794 H\n0.280992 0.352451 0.873413 H\n0.281903 0.060570 0.873493 H\n0.636200 0.207011 0.950205 H\n0.719008 0.852451 0.126586 H\n0.139026 0.706879 0.584781 Au\n0.860975 0.206879 0.415219 Au\n0.677050 0.206871 0.606073 C\n0.322951 0.706870 0.393927 C\n0.434568 0.206707 0.863198 C\n0.565433 0.706707 0.136801 C\n0.430085 0.706815 0.277345 N\n0.569916 0.206815 0.722654 N\n0.079070 0.206788 0.187080 Cl\n0.920930 0.706788 0.812919 Cl\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.07077698393165625,
"volume": 226.0621901528036,
"volume_molar": 8.508614560087931,
"formula_full": "H6 Au2 C4 N2 Cl2",
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{
"id": "jvasp-43823",
"created_at": "2022-09-04T14:36:20.917823Z",
"updated_at": "2022-09-04T14:36:20.917846Z",
"structure_string": "Li1 V1 Fe1 P2 O8 F2\n1.0\n4.796747 -0.295323 1.646984\n-0.942251 4.941394 1.661357\n0.075451 -0.136365 7.350992\nLi V Fe P O F\n1 1 1 2 8 2\ndirect\n0.756391 0.388236 0.173680 Li\n0.002894 0.001450 0.994801 V\n0.000496 -0.006365 0.506123 Fe\n0.675029 0.365865 0.759459 P\n0.319279 0.637202 0.240754 P\n0.355182 0.214793 0.917218 O\n0.759988 0.237051 0.594753 O\n0.682744 0.666513 0.674430 O\n0.107018 0.665829 0.128569 O\n0.854209 0.316748 -0.102470 O\n0.327655 0.337392 0.326342 O\n0.252512 0.776649 0.399297 O\n0.636975 0.774817 0.077120 O\n0.871895 0.062065 0.257070 F\n0.127542 0.946336 0.741441 F\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:35:55.045666Z",
"updated_at": "2022-09-04T14:35:55.045694Z",
"structure_string": "Na2 Ca2 Be4 B4 O12 F2\n1.0\n14.187383 -0.028731 0.000019\n-0.009327 4.661592 0.000002\n-0.004658 2.330797 4.033996\nNa Ca Be B O F\n2 2 4 4 12 2\ndirect\n0.862721 0.888899 0.991358 Na\n0.362721 0.880262 0.008641 Na\n0.611799 0.903644 0.982562 Ca\n0.111799 0.886208 0.017439 Ca\n0.974239 0.258076 0.319927 Be\n0.474238 0.578002 0.680077 Be\n0.748880 0.208850 0.362940 Be\n0.248880 0.571795 0.637058 Be\n0.722517 0.525741 0.694804 B\n0.000836 0.590614 0.637493 B\n0.222518 0.220547 0.305196 B\n0.500836 0.228105 0.362510 B\n0.235218 0.494701 0.338661 O\n0.735219 0.833363 0.661338 O\n0.231073 0.253474 0.993460 O\n0.731071 0.246929 0.006544 O\n0.486332 0.257919 0.640368 O\n0.986333 0.898284 0.359635 O\n0.524572 0.920454 0.406849 O\n0.496201 0.503544 0.050803 O\n0.996200 0.554348 0.949197 O\n0.696140 0.476496 0.435236 O\n0.024571 0.327304 0.593154 O\n0.196140 0.911739 0.564760 O\n0.361119 0.684602 0.614903 F\n0.861120 0.299494 0.385099 F\n",
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{
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"created_at": "2022-09-04T14:35:47.715138Z",
"updated_at": "2022-09-04T14:35:47.715157Z",
"structure_string": "Nb4 Se8 S4 N8 Cl4 F24\n1.0\n7.907840 0.000000 0.000000\n0.000000 9.899342 -3.393660\n0.000000 -0.130489 12.115938\nNb Se S N Cl F\n4 8 4 8 4 24\ndirect\n0.821350 0.911591 0.683438 Nb\n0.178650 0.088409 0.316562 Nb\n0.321350 0.588409 0.816562 Nb\n0.678650 0.411591 0.183438 Nb\n0.821617 0.719531 0.023350 Se\n0.917057 0.323594 0.650103 Se\n0.417057 0.176406 0.849898 Se\n0.321617 0.780469 0.476650 Se\n0.678383 0.219531 0.523350 Se\n0.082943 0.676406 0.349898 Se\n0.582943 0.823594 0.150102 Se\n0.178383 0.280469 0.976650 Se\n0.231804 -0.006845 0.943306 S\n0.731804 0.506845 0.556694 S\n0.768196 0.006845 0.056694 S\n0.268196 0.493155 0.443306 S\n0.893408 0.480641 0.624751 N\n0.377757 0.623120 0.495233 N\n0.106592 0.519359 0.375249 N\n0.606592 0.980641 0.124751 N\n0.122243 0.123120 -0.004767 N\n0.393408 0.019359 0.875249 N\n0.622243 0.376880 0.504767 N\n0.877757 0.876879 0.004767 N\n0.801575 0.361901 0.834231 Cl\n0.698425 0.861901 0.334230 Cl\n0.301575 0.138099 0.665770 Cl\n0.198425 0.638099 0.165770 Cl\n0.723541 0.279943 0.257665 F\n0.090467 0.601716 0.874397 F\n0.110898 0.234060 0.458563 F\n0.445322 0.434493 0.230994 F\n0.143407 0.952691 0.395689 F\n0.776459 0.779942 0.757665 F\n0.259431 0.444009 0.674869 F\n0.909533 0.398284 0.125603 F\n0.054678 0.934493 0.730994 F\n0.643407 0.547308 0.104311 F\n0.610898 0.265940 0.041437 F\n0.276459 0.720057 0.742335 F\n0.856593 0.047308 0.604311 F\n0.590467 0.898284 0.625603 F\n0.889102 0.765940 0.541437 F\n0.240569 0.944009 0.174869 F\n0.389102 0.734060 0.958563 F\n0.759431 0.055991 0.825131 F\n0.945322 0.065507 0.269006 F\n0.554678 0.565507 0.769006 F\n0.223541 0.220057 0.242335 F\n0.356593 0.452691 0.895689 F\n0.409533 0.101716 0.374397 F\n0.740569 0.555991 0.325131 F\n",
"nsites": 52,
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"elements": [
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"volume": 944.9629873554688,
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"formula_full": "Nb4 Se8 S4 N8 Cl4 F24",
"formula_reduced": "NbSe2SN2ClF6",
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{
"id": "jvasp-112554",
"created_at": "2022-09-04T14:38:42.173594Z",
"updated_at": "2022-09-04T14:38:42.173604Z",
"structure_string": "Na2 Ca2 Be4 B4 O12 F2\n1.0\n4.645623 0.006918 0.006006\n-2.326351 4.021189 0.006006\n0.011625 0.020190 14.149572\nNa Ca Be B O F\n2 2 4 4 12 2\ndirect\n0.110851 0.119690 0.362721 Na\n0.119689 0.110851 0.862721 Na\n0.114577 0.096296 0.611792 Ca\n0.096296 0.114578 0.111793 Ca\n0.740945 0.421396 0.474075 Be\n0.421395 0.740946 0.974075 Be\n0.792115 0.428663 0.249035 Be\n0.428662 0.792116 0.749035 Be\n0.771765 0.408249 0.000555 B\n0.408248 0.771765 0.500555 B\n0.475678 0.780417 0.222804 B\n0.780416 0.475679 0.722804 B\n0.747942 0.755679 0.731701 O\n0.089778 0.525450 0.695494 O\n0.525450 0.089779 0.195494 O\n0.505359 0.167635 0.735857 O\n0.167634 0.505360 0.235857 O\n0.755678 0.747944 0.231701 O\n0.444103 0.495356 0.495572 O\n0.099977 0.742468 0.485732 O\n0.079870 0.671758 0.025186 O\n0.671757 0.079871 0.525186 O\n0.495354 0.444104 0.995572 O\n0.742466 0.099978 0.985732 O\n0.698875 0.311705 0.361076 F\n0.311704 0.698876 0.861076 F\n",
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"elements": [
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"volume": 264.5537304675605,
"volume_molar": 6.127614628687501,
"formula_full": "Na2 Ca2 Be4 B4 O12 F2",
"formula_reduced": "NaCaBe2B2O6F",
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{
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"created_at": "2022-09-04T14:38:31.303275Z",
"updated_at": "2022-09-04T14:38:31.303292Z",
"structure_string": "Rb2 Zn2 H4 Se4 Br2 O12\n1.0\n0.000000 6.510348 0.011376\n6.132864 0.000000 0.000000\n0.000000 -2.430922 -10.564017\nRb Zn H Se Br O\n2 2 4 4 2 12\ndirect\n0.000000 0.833424 0.250000 Rb\n0.000000 0.166575 0.750000 Rb\n0.500000 0.451325 0.250000 Zn\n0.500000 0.548675 0.750000 Zn\n0.071595 0.344074 0.091298 H\n0.928406 0.344074 0.408701 H\n0.071595 0.655925 0.591298 H\n0.928406 0.655925 0.908702 H\n0.705357 0.311747 0.013766 Se\n0.294643 0.311747 0.486234 Se\n0.705358 0.688252 0.513766 Se\n0.294643 0.688252 0.986234 Se\n0.500000 0.951541 0.750000 Br\n0.500000 0.048458 0.250000 Br\n0.968009 0.217109 0.078936 O\n0.683972 0.520509 0.115086 O\n0.242698 0.547554 0.114957 O\n0.757302 0.547554 0.385043 O\n0.316029 0.520509 0.384914 O\n0.031991 0.217109 0.421064 O\n0.968009 0.782891 0.578936 O\n0.683972 0.479491 0.615086 O\n0.242698 0.452445 0.614957 O\n0.757303 0.452445 0.885043 O\n0.316029 0.479491 0.884914 O\n0.031992 0.782891 0.921064 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Rb",
"Zn",
"H",
"Se",
"Br",
"O"
],
"chemical_system": "Br-H-O-Rb-Se-Zn",
"density": 3.8338060984010807,
"density_atomic": 0.06166679550265065,
"volume": 421.62074075800535,
"volume_molar": 9.765613262231449,
"formula_full": "Rb2 Zn2 H4 Se4 Br2 O12",
"formula_reduced": "RbZnH2Se2BrO6",
"formula_anonymous": "ABCD2E2F6",
"energy_above_hull": 1.7815255567948711,
"spacegroup": 13
}
]
}