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{
"id": "jvasp-7112",
"created_at": "2022-09-04T14:38:32.699726Z",
"updated_at": "2022-09-04T14:38:32.699758Z",
"structure_string": "H6 Pb1 C1 I3 N1\n1.0\n6.354692 0.000341 0.095357\n-0.000018 6.290642 -0.000397\n0.096862 0.000010 6.388279\nH Pb C I N\n6 1 1 3 1\ndirect\n0.423496 0.499856 0.277048 H\n0.305156 0.643295 0.494044 H\n0.305142 0.356626 0.494147 H\n0.688810 0.634009 0.513603 H\n0.688802 0.365861 0.513690 H\n0.581650 0.500028 0.715438 H\n0.954741 0.999908 0.981867 Pb\n0.392746 0.499932 0.446872 C\n0.911627 0.999941 0.479387 I\n0.922743 0.499905 0.017545 I\n0.441417 0.999860 0.939976 I\n0.599445 0.499958 0.553518 N\n",
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{
"id": "jvasp-119097",
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"updated_at": "2022-09-04T14:38:34.387747Z",
"structure_string": "K6 Mo6 Se8 C6 N4\n1.0\n9.120568 0.045201 -2.396244\n-5.415364 7.338981 -2.396244\n-0.022681 -0.045201 9.430071\nK Mo Se C N\n6 6 8 6 4\ndirect\n0.871759 0.780881 0.652641 K\n0.128241 0.219119 0.347360 K\n0.780882 0.128241 0.909124 K\n0.219119 0.871759 0.090877 K\n0.250000 0.750000 0.500000 K\n0.750000 0.250000 0.500000 K\n0.343073 0.554191 0.897264 Mo\n0.656927 0.445809 0.102737 Mo\n0.445810 0.343073 0.788882 Mo\n0.292319 0.292319 0.000000 Mo\n0.707681 0.707681 0.000001 Mo\n0.554191 0.656927 0.211119 Mo\n0.896342 0.789549 0.301990 Se\n0.210451 0.512440 0.106792 Se\n0.789549 0.487559 0.893209 Se\n0.405649 0.103659 0.893209 Se\n0.103659 0.210451 0.698011 Se\n0.594351 0.896341 0.106792 Se\n0.512441 0.405649 0.301990 Se\n0.607210 0.837529 0.444740 Se\n0.162471 0.607210 0.769680 C\n0.837530 0.392790 0.230321 C\n0.392790 0.162471 0.555261 C\n0.066115 0.066115 0.000000 C\n0.933885 0.933884 0.000001 C\n0.487560 0.594351 0.698011 C\n0.936813 0.366954 0.303768 N\n0.633047 0.936813 0.569861 N\n0.366954 0.063187 0.430141 N\n0.063187 0.633046 0.696233 N\n",
"nsites": 30,
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],
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"density_atomic": 0.04750250621081901,
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"volume_molar": 12.677522178037036,
"formula_full": "K6 Mo6 Se8 C6 N4",
"formula_reduced": "K3Mo3C3(Se2N)2",
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},
{
"id": "jvasp-46707",
"created_at": "2022-09-04T14:38:33.732168Z",
"updated_at": "2022-09-04T14:38:33.732183Z",
"structure_string": "Li2 V2 P2 H2 O10\n1.0\n5.121339 0.030907 -0.008990\n-0.756235 5.318127 0.029658\n-2.350736 -2.432898 6.464164\nLi V P H O\n2 2 2 2 10\ndirect\n0.748515 0.392289 0.825470 Li\n0.251483 0.607711 0.174530 Li\n-0.000001 -0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.677248 0.364351 0.230121 P\n0.322750 0.635649 0.769879 P\n0.368179 0.065320 0.345996 H\n0.631820 0.934681 0.654004 H\n0.688142 0.660644 0.336999 O\n0.629258 0.753071 0.934377 O\n0.107928 0.654253 0.880497 O\n0.892070 0.345747 0.119502 O\n0.835030 0.039024 0.721329 O\n0.311856 0.339356 0.663000 O\n0.732533 0.212628 0.384691 O\n0.267466 0.787372 0.615309 O\n0.370740 0.246929 0.065623 O\n0.164968 0.960977 0.278671 O\n",
"nsites": 18,
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"elements": [
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"P",
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"density": 3.1971194512696326,
"density_atomic": 0.10201360185747396,
"volume": 176.44705874760015,
"volume_molar": 5.903272358144653,
"formula_full": "Li2 V2 P2 H2 O10",
"formula_reduced": "LiVPHO5",
"formula_anonymous": "ABCDE5",
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"spacegroup": 2
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{
"id": "jvasp-7130",
"created_at": "2022-09-04T14:38:32.447240Z",
"updated_at": "2022-09-04T14:38:32.447260Z",
"structure_string": "H6 Pb1 C1 N1 Cl3\n1.0\n5.701355 0.000051 0.120204\n0.000049 5.643609 -0.000216\n0.122026 -0.000209 5.776681\nH Pb C N Cl\n6 1 1 1 3\ndirect\n0.940255 0.999896 0.757797 H\n0.803901 0.159785 -0.003676 H\n0.803866 0.840148 -0.003628 H\n0.229469 0.149702 0.020825 H\n0.229446 0.850152 0.020858 H\n0.106812 0.999979 0.243247 H\n0.482234 0.499940 0.492520 Pb\n0.902437 -0.000057 0.945299 C\n0.129912 0.999944 0.064517 N\n0.434063 0.499941 0.987086 Cl\n0.440049 0.999939 0.529559 Cl\n0.975535 0.499930 0.441377 Cl\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.06458941071216617,
"volume": 185.7889686202023,
"volume_molar": 9.32372767238401,
"formula_full": "H6 Pb1 C1 N1 Cl3",
"formula_reduced": "H6PbCNCl3",
"formula_anonymous": "ABCD3E6",
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"spacegroup": 6
},
{
"id": "jvasp-119002",
"created_at": "2022-09-04T14:38:32.282099Z",
"updated_at": "2022-09-04T14:38:32.282119Z",
"structure_string": "Li4 Ti3 Mn3 Sn2 O16\n1.0\n6.022232 -0.027228 0.181367\n3.149006 5.133398 0.181367\n-0.075509 -0.042040 9.786537\nLi Ti Mn Sn O\n4 3 3 2 16\ndirect\n0.658696 0.658696 0.103179 Li\n0.995233 0.995232 0.010853 Li\n0.007399 0.007399 0.505781 Li\n0.334083 0.334083 0.599445 Li\n0.169214 0.169214 0.281156 Ti\n0.338511 0.832352 0.785275 Ti\n0.832352 0.338511 0.785275 Ti\n0.170020 0.660691 0.288319 Mn\n0.660691 0.170020 0.288319 Mn\n0.830687 0.830687 0.785701 Mn\n0.674037 0.674037 0.507511 Sn\n0.332864 0.332864 0.011017 Sn\n0.161196 0.161196 0.895927 O\n0.167636 0.679024 0.900911 O\n0.332160 0.332160 0.389600 O\n0.467883 0.023960 0.155497 O\n0.023960 0.467883 0.155497 O\n0.848827 0.848827 0.405648 O\n0.966934 0.505700 0.662062 O\n0.518610 0.518610 0.665007 O\n0.854330 0.333098 0.401357 O\n-0.001431 -0.001431 0.196450 O\n0.005591 0.005592 0.691222 O\n0.655587 0.655587 0.893962 O\n0.477051 0.477051 0.162868 O\n0.333099 0.854330 0.401357 O\n0.505700 0.966934 0.662062 O\n0.679023 0.167636 0.900911 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.539265094850843,
"density_atomic": 0.09226377403767662,
"volume": 303.4777223459988,
"volume_molar": 6.527091291042152,
"formula_full": "Li4 Ti3 Mn3 Sn2 O16",
"formula_reduced": "Li4Ti3Mn3(SnO8)2",
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},
{
"id": "jvasp-57529",
"created_at": "2022-09-04T14:38:32.398998Z",
"updated_at": "2022-09-04T14:38:32.399024Z",
"structure_string": "K2 Hg4 S2 Cl6 O6\n1.0\n5.753933 0.000000 -1.569377\n0.000000 6.836977 0.000000\n-0.032470 0.000000 11.213694\nK Hg S Cl O\n2 4 2 6 6\ndirect\n0.263670 0.703701 0.527340 K\n0.736329 0.203701 0.472659 K\n0.900366 0.836938 0.800733 Hg\n0.559539 0.732560 0.119078 Hg\n0.099633 0.336938 0.199267 Hg\n0.440461 0.232560 0.880922 Hg\n0.669030 0.654639 0.338061 S\n0.330970 0.154639 0.661939 S\n0.446766 0.751528 0.893531 Cl\n0.962671 0.119319 0.925342 Cl\n0.037328 0.619319 0.074657 Cl\n0.553234 0.251528 0.106468 Cl\n0.844079 0.546177 0.688159 Cl\n0.155921 0.046177 0.311840 Cl\n0.705788 0.833846 0.411575 O\n0.116365 0.035797 0.641871 O\n0.294212 0.333845 0.588425 O\n0.883634 0.535797 0.358129 O\n0.474494 0.535797 0.358129 O\n0.525505 0.035797 0.641870 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cl-Hg-K-O-S",
"density": 4.721767935361401,
"density_atomic": 0.04537279155294676,
"volume": 440.7928036929676,
"volume_molar": 13.272581549170495,
"formula_full": "K2 Hg4 S2 Cl6 O6",
"formula_reduced": "KHg2S(ClO)3",
"formula_anonymous": "ABC2D3E3",
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"spacegroup": 36
},
{
"id": "jvasp-112787",
"created_at": "2022-09-04T14:38:44.201816Z",
"updated_at": "2022-09-04T14:38:44.201843Z",
"structure_string": "Ba4 Mn2 Ni2 Cl2 F14\n1.0\n5.862556 0.000000 0.000000\n-0.000000 7.358345 2.152924\n-0.000000 0.012015 8.940619\nBa Mn Ni Cl F\n4 2 2 2 14\ndirect\n0.250000 0.700565 0.070756 Ba\n0.750000 0.299436 0.929243 Ba\n0.750000 0.328405 0.410086 Ba\n0.250000 0.671596 0.589914 Ba\n0.250000 0.170187 0.732837 Mn\n0.750000 0.829815 0.267162 Mn\n0.750000 0.810133 0.826485 Ni\n0.250000 0.189868 0.173515 Ni\n0.250000 0.121695 0.459422 Cl\n0.750000 0.878306 0.540577 Cl\n0.998416 0.362754 0.653191 F\n0.501584 0.362754 0.653191 F\n0.750000 0.746975 0.065807 F\n-0.000917 0.010594 0.170500 F\n0.498416 0.637247 0.346808 F\n0.500917 0.010594 0.170500 F\n0.499083 0.989408 0.829499 F\n0.000917 0.989408 0.829499 F\n0.994278 0.622051 0.842189 F\n0.494277 0.377950 0.157811 F\n0.250000 0.253026 0.934192 F\n0.001584 0.637247 0.346808 F\n0.505723 0.622051 0.842189 F\n0.005723 0.377950 0.157811 F\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.06225113843305982,
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"formula_full": "Ba4 Mn2 Ni2 Cl2 F14",
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},
{
"id": "jvasp-116800",
"created_at": "2022-09-04T14:38:43.232886Z",
"updated_at": "2022-09-04T14:38:43.232908Z",
"structure_string": "Sr4 Mn2 Cu4 S4 O4\n1.0\n5.347297 0.000051 1.770960\n-0.000019 5.632832 -0.000130\n-0.155569 0.000122 9.426596\nSr Mn Cu S O\n4 2 4 4 4\ndirect\n0.406263 0.000004 0.187494 Sr\n0.906263 0.500003 0.187495 Sr\n0.093734 0.499997 0.812516 Sr\n0.593734 -0.000003 0.812516 Sr\n0.499995 0.499999 0.000015 Mn\n0.999995 -0.000001 0.000013 Mn\n0.500019 0.749997 0.499990 Cu\n0.000020 0.249998 0.499990 Cu\n0.499979 0.250002 0.500000 Cu\n0.999981 0.750000 0.500000 Cu\n0.170881 0.999989 0.658260 S\n0.670882 0.499989 0.658259 S\n0.329129 0.500008 0.341719 S\n0.829129 0.000008 0.341720 S\n0.749999 0.750001 0.000004 O\n0.249999 0.750001 0.000004 O\n0.749999 0.250002 0.000004 O\n0.249999 0.250002 0.000004 O\n",
"nsites": 18,
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"density_atomic": 0.06305060566147976,
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"formula_full": "Sr4 Mn2 Cu4 S4 O4",
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{
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"created_at": "2022-09-04T14:38:34.921162Z",
"updated_at": "2022-09-04T14:38:34.921196Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.403159 -0.000000 -0.000000\n-1.701579 2.947222 -0.000285\n-0.000000 -0.003739 40.309077\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333402 0.666805 0.326910 Te\n0.666569 0.333137 0.423939 Te\n0.666691 0.333381 0.517373 Te\n0.333267 0.666535 0.233946 Te\n0.666669 0.333337 0.280441 Mo\n0.333282 0.666564 0.093825 W\n0.333299 0.666595 0.470664 W\n0.666751 0.333503 0.658007 W\n0.333469 0.666940 0.698891 Se\n0.333366 0.666734 0.617016 Se\n0.666563 0.333125 0.056573 S\n0.666670 0.333338 0.131165 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.6676355896373725,
"density_atomic": 0.029681326442139187,
"volume": 404.29459995303154,
"volume_molar": 20.28932491187538,
"formula_full": "Te4 Mo1 W3 Se2 S2",
"formula_reduced": "Te4MoW3(SeS)2",
"formula_anonymous": "AB2C2D3E4",
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"spacegroup": 156
},
{
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"created_at": "2022-09-04T14:38:31.045782Z",
"updated_at": "2022-09-04T14:38:31.045819Z",
"structure_string": "Sr4 Cr2 Cu2 S2 O6\n1.0\n3.908997 0.000000 0.000000\n0.000000 3.908997 0.000000\n0.000000 -0.000000 15.523643\nSr Cr Cu S O\n4 2 2 2 6\ndirect\n0.500000 0.000000 0.184591 Sr\n0.000000 0.500000 0.815409 Sr\n0.500000 0.000000 0.411715 Sr\n0.000000 0.500000 0.588285 Sr\n0.000000 0.500000 0.307983 Cr\n0.500000 0.000000 0.692017 Cr\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.092914 S\n0.500000 0.000000 0.907086 S\n0.500000 0.500000 0.288847 O\n0.000000 0.000000 0.288847 O\n0.000000 0.000000 0.711153 O\n0.500000 0.500000 0.711153 O\n0.000000 0.500000 0.429640 O\n0.500000 0.000000 0.570359 O\n",
"nsites": 16,
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],
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"density": 5.192153835772014,
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"volume": 237.20526309229976,
"volume_molar": 8.928021770966637,
"formula_full": "Sr4 Cr2 Cu2 S2 O6",
"formula_reduced": "Sr2CrCuSO3",
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},
{
"id": "jvasp-40499",
"created_at": "2022-09-04T14:38:33.665655Z",
"updated_at": "2022-09-04T14:38:33.665682Z",
"structure_string": "Rb3 Ca3 C3 O9 F3\n1.0\n9.206186 0.000000 0.000000\n-4.603093 7.972855 0.000000\n0.000000 0.000000 4.443823\nRb Ca C O F\n3 3 3 9 3\ndirect\n-0.000003 0.718495 0.000000 Rb\n0.281500 0.281505 0.000000 Rb\n0.718490 0.000000 0.000000 Rb\n0.612641 0.612646 0.500000 Ca\n0.387350 0.000000 0.500000 Ca\n-0.000006 0.387352 0.500000 Ca\n0.333328 0.666665 0.500000 C\n-0.000005 0.000000 0.500000 C\n0.666665 0.333334 0.500000 C\n0.795042 0.484522 0.500000 O\n0.515476 0.310527 0.500000 O\n0.689467 0.204952 0.500000 O\n0.310518 0.515476 0.500000 O\n0.140475 0.000000 0.500000 O\n0.484515 0.795047 0.500000 O\n-0.000001 0.140481 0.500000 O\n0.859518 0.859518 0.500000 O\n0.204949 0.689473 0.500000 O\n0.385212 0.000000 0.000000 F\n0.614777 0.614787 0.000000 F\n0.999990 0.385212 0.000000 F\n",
"nsites": 21,
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"elements": [
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],
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{
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"created_at": "2022-09-04T14:38:35.639584Z",
"updated_at": "2022-09-04T14:38:35.639611Z",
"structure_string": "Mn2 Ga2 H8 O4 F10\n1.0\n5.809553 -0.000000 2.984989\n1.858878 6.230777 3.528082\n-0.128750 -0.018526 7.396515\nMn Ga H O F\n2 2 8 4 10\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.500001 Ga\n0.500000 0.500000 -0.000000 Ga\n0.290562 0.489130 0.697599 H\n0.977291 0.010869 0.802402 H\n0.290562 0.697599 0.489131 H\n0.977291 0.802402 0.010869 H\n0.709438 0.510870 0.302401 H\n0.022709 0.989131 0.197598 H\n0.022709 0.197598 0.989131 H\n0.709438 0.302401 0.510870 H\n0.873031 0.928802 0.928802 O\n0.230634 0.571198 0.571198 O\n0.126969 0.071198 0.071198 O\n0.769366 0.428802 0.428802 O\n0.577620 0.658878 0.089801 F\n0.433160 0.750000 0.750000 F\n0.173700 0.589801 0.158877 F\n0.422380 0.910199 0.341123 F\n0.173700 0.158877 0.589801 F\n0.422380 0.341122 0.910200 F\n0.826299 0.410199 0.841123 F\n0.577620 0.089801 0.658878 F\n0.826299 0.841123 0.410199 F\n0.566839 0.250000 0.250000 F\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Mn",
"Ga",
"H",
"O",
"F"
],
"chemical_system": "F-Ga-H-Mn-O",
"density": 3.1402049336251565,
"density_atomic": 0.09615001100009452,
"volume": 270.4107854961602,
"volume_molar": 6.263276204923243,
"formula_full": "Mn2 Ga2 H8 O4 F10",
"formula_reduced": "MnGaH4O2F5",
"formula_anonymous": "ABC2D4E5",
"energy_above_hull": 1.572775998375331,
"spacegroup": 74
}
]
}