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{
"id": "mp-1205457",
"created_at": "2022-09-04T14:44:24.388183Z",
"structure_string": "Rb4 H12 Se8 O24\n1.0\n6.214691 0.000000 0.000000\n0.000000 20.861323 0.000000\n0.000000 0.000000 6.237743\nRb H Se O\n4 12 8 24\ndirect\n0.970278 0.614050 0.742702 Rb\n0.029722 0.385950 0.742702 Rb\n0.470278 0.885950 0.257298 Rb\n0.529722 0.114050 0.257298 Rb\n0.938894 0.953762 0.980676 H\n0.061106 0.046238 0.980676 H\n0.438894 0.546238 0.019324 H\n0.561106 0.453762 0.019324 H\n0.282986 0.736598 0.523094 H\n0.717014 0.263402 0.523094 H\n0.782986 0.763402 0.476906 H\n0.217014 0.236598 0.476906 H\n0.651674 0.875571 0.724951 H\n0.348326 0.124429 0.724951 H\n0.151674 0.624429 0.275049 H\n0.848326 0.375571 0.275049 H\n0.027667 0.885187 0.705423 Se\n0.972333 0.114813 0.705423 Se\n0.527667 0.614813 0.294577 Se\n0.472333 0.385187 0.294577 Se\n0.513432 0.747228 0.831636 Se\n0.486568 0.252772 0.831636 Se\n0.013432 0.752772 0.168364 Se\n0.986568 0.247228 0.168364 Se\n0.059195 0.923499 0.975044 O\n0.940805 0.076501 0.975044 O\n0.559195 0.576501 0.024956 O\n0.440805 0.423499 0.024956 O\n0.742878 0.731817 0.691896 O\n0.257122 0.268183 0.691896 O\n0.242878 0.768183 0.308104 O\n0.757122 0.231817 0.308104 O\n0.753185 0.911737 0.674761 O\n0.246815 0.088263 0.674761 O\n0.253185 0.588263 0.325239 O\n0.746815 0.411737 0.325239 O\n0.471395 0.827843 0.803183 O\n0.528605 0.172157 0.803183 O\n0.971395 0.672157 0.196817 O\n0.028605 0.327843 0.196817 O\n0.156405 0.933762 0.544281 O\n0.843595 0.066238 0.544281 O\n0.656405 0.566238 0.455719 O\n0.343595 0.433762 0.455719 O\n0.305602 0.711885 0.666862 O\n0.694398 0.288115 0.666862 O\n0.805602 0.788115 0.333138 O\n0.194398 0.211885 0.333138 O\n",
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],
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"volume": 808.7026475398437,
"volume_molar": 10.14608578431168,
"formula_full": "Rb4 H12 Se8 O24",
"formula_reduced": "RbH3(SeO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -256.44098993,
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"updated_at": "2021-11-28T01:36:40.971000Z",
"spacegroup": 18
},
{
"id": "mp-23897",
"created_at": "2022-09-04T14:47:17.868995Z",
"structure_string": "Rb6 H2 Se4 O16\n1.0\n3.117580 7.942188 0.000000\n-3.117580 7.942188 0.000000\n0.000000 2.393236 10.418223\nRb H Se O\n6 2 4 16\ndirect\n0.078703 0.537190 0.152195 Rb\n0.462810 0.921297 0.347805 Rb\n0.921297 0.462810 0.847805 Rb\n0.537190 0.078703 0.652195 Rb\n0.246637 0.753363 0.750000 Rb\n0.753363 0.246637 0.250000 Rb\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 H\n0.661863 0.105882 0.963336 Se\n0.894118 0.338137 0.536664 Se\n0.338137 0.894118 0.036664 Se\n0.105882 0.661863 0.463336 Se\n0.425134 0.324052 0.886972 O\n0.675948 0.574866 0.613028 O\n0.574866 0.675948 0.113028 O\n0.324052 0.425134 0.386972 O\n0.604071 0.085904 0.121237 O\n0.914096 0.395929 0.378763 O\n0.395929 0.914096 0.878763 O\n0.085904 0.604071 0.621237 O\n0.855635 0.830014 0.400486 O\n0.169986 0.144365 0.099514 O\n0.144365 0.169986 0.599514 O\n0.830014 0.855635 0.900486 O\n0.161709 0.825357 0.443763 O\n0.174643 0.838291 0.056237 O\n0.838291 0.174643 0.556237 O\n0.825357 0.161709 0.943763 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"H",
"Se",
"O"
],
"chemical_system": "H-O-Rb-Se",
"density": 3.49750704664634,
"density_atomic": 0.054272098785722575,
"volume": 515.9188722468568,
"volume_molar": 11.096200247896533,
"formula_full": "Rb6 H2 Se4 O16",
"formula_reduced": "Rb3H(SeO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -152.28426169,
"energy_per_atom": -5.438723631785714,
"energy_above_hull": null,
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"energy_uncorrected": -141.29226169,
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"total_magnetization": 2e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.553000Z",
"spacegroup": 15
},
{
"id": "mp-1219655",
"created_at": "2022-09-04T14:42:53.081173Z",
"structure_string": "Rb3 H1 Se2 O8\n1.0\n3.119381 5.246949 0.000000\n-3.119381 5.246949 0.000000\n0.000000 3.030730 7.790633\nRb H Se O\n3 1 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.799870 0.799870 0.607976 Rb\n0.200130 0.200130 0.392024 Rb\n0.500000 0.500000 0.000000 H\n0.577169 0.577169 0.235033 Se\n0.422831 0.422831 0.764967 Se\n0.275842 0.275842 0.732857 O\n0.291787 0.735607 0.691264 O\n0.735607 0.291787 0.691264 O\n0.724158 0.724158 0.267143 O\n0.708213 0.264393 0.308736 O\n0.264393 0.708213 0.308736 O\n0.612364 0.612364 0.014942 O\n0.387636 0.387636 0.985058 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "H-O-Rb-Se",
"density": 3.5377896726236435,
"density_atomic": 0.05489717905782234,
"volume": 255.0222113463065,
"volume_molar": 10.969854668956621,
"formula_full": "Rb3 H1 Se2 O8",
"formula_reduced": "Rb3H(SeO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -76.08691610999999,
"energy_per_atom": -5.434779722142856,
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"updated_at": "2021-11-28T01:35:58.154000Z",
"spacegroup": 12
},
{
"id": "mp-696794",
"created_at": "2022-09-04T14:47:03.416703Z",
"structure_string": "Rb4 H4 Se4 O16\n1.0\n4.661588 0.000000 0.000000\n0.000000 7.697371 0.000000\n0.000000 0.000000 13.213073\nRb H Se O\n4 4 4 16\ndirect\n0.816125 0.448844 0.877924 Rb\n0.183875 0.948844 0.622076 Rb\n0.683875 0.551156 0.377924 Rb\n0.316126 0.051156 0.122076 Rb\n0.280909 0.826332 0.887841 H\n0.719091 0.326332 0.612159 H\n0.219091 0.173668 0.387841 H\n0.780909 0.673668 0.112159 H\n0.730049 0.958524 0.873885 Se\n0.269951 0.458524 0.626115 Se\n0.769951 0.041476 0.373885 Se\n0.230049 0.541476 0.126115 Se\n0.579989 0.070694 0.781783 O\n0.420011 0.570694 0.718217 O\n0.920011 0.929306 0.281783 O\n0.079989 0.429306 0.218217 O\n0.839637 0.081118 0.969303 O\n0.160363 0.581118 0.530697 O\n0.660363 0.918882 0.469303 O\n0.339637 0.418882 0.030697 O\n0.986061 0.825717 0.830869 O\n0.013939 0.325717 0.669131 O\n0.513939 0.174283 0.330869 O\n0.486061 0.674283 0.169131 O\n0.470558 0.816896 0.928104 O\n0.529442 0.316896 0.571896 O\n0.029442 0.183104 0.428104 O\n0.970558 0.683104 0.071896 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "H-O-Rb-Se",
"density": 3.214293095705609,
"density_atomic": 0.05905788509659174,
"volume": 474.11111918763737,
"volume_molar": 10.197013912961031,
"formula_full": "Rb4 H4 Se4 O16",
"formula_reduced": "RbHSeO4",
"formula_anonymous": "ABCD4",
"energy": -152.81771812,
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"updated_at": "2021-11-28T01:37:52.056000Z",
"spacegroup": 19
},
{
"id": "mp-1219652",
"created_at": "2022-09-04T14:47:11.963273Z",
"structure_string": "Rb6 H2 Se4 O16\n1.0\n0.000000 6.220018 0.000000\n0.023018 3.110009 7.931934\n10.472617 0.000000 -2.360947\nRb H Se O\n6 2 4 16\ndirect\n0.756638 0.997042 0.249760 Rb\n0.246319 0.997042 0.749760 Rb\n0.926368 0.613355 0.848078 Rb\n0.460277 0.613355 0.348078 Rb\n0.072287 0.388958 0.152189 Rb\n0.538755 0.388958 0.652189 Rb\n0.023910 0.000631 0.492056 H\n0.975459 0.000631 0.992056 H\n0.340188 0.769496 0.036748 Se\n0.890315 0.769496 0.536748 Se\n0.657775 0.235209 0.964166 Se\n0.107016 0.235209 0.464166 Se\n0.174646 0.684485 0.099961 O\n0.140868 0.684485 0.599961 O\n0.829231 0.312803 0.899703 O\n0.857966 0.312803 0.399703 O\n0.177762 0.985632 0.055433 O\n0.836606 0.985632 0.555433 O\n0.818554 0.011623 0.942453 O\n0.169824 0.011623 0.442453 O\n0.582251 0.743857 0.111032 O\n0.673892 0.743857 0.611032 O\n0.421553 0.251588 0.888713 O\n0.326859 0.251588 0.388713 O\n0.398056 0.689567 0.879793 O\n0.912377 0.689567 0.379793 O\n0.604711 0.307753 0.120914 O\n0.087536 0.307753 0.620914 O\n",
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],
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"formula_full": "Rb6 H2 Se4 O16",
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"spacegroup": 9
},
{
"id": "mp-720572",
"created_at": "2022-09-04T14:44:25.740947Z",
"structure_string": "Rb8 H24 Se16 O48\n1.0\n6.160545 0.000000 0.000000\n0.000000 12.392674 0.000000\n0.000000 0.000000 20.116372\nRb H Se O\n8 24 16 48\ndirect\n0.023861 0.375069 0.141416 Rb\n0.976139 0.875069 0.358584 Rb\n0.523861 0.124931 0.858584 Rb\n0.476139 0.624931 0.641416 Rb\n0.522676 0.625984 0.858418 Rb\n0.477324 0.125984 0.641582 Rb\n0.022676 0.874016 0.141582 Rb\n0.977324 0.374016 0.358418 Rb\n0.064507 0.253540 0.798882 H\n0.935493 0.753540 0.701118 H\n0.564507 0.246460 0.201118 H\n0.435493 0.746460 0.298882 H\n0.563362 0.742010 0.206334 H\n0.436638 0.242010 0.293666 H\n0.063362 0.757990 0.793666 H\n0.936638 0.257990 0.706334 H\n0.718183 0.490271 0.014201 H\n0.281817 0.990271 0.485799 H\n0.218183 0.009729 0.985799 H\n0.781817 0.509729 0.514201 H\n0.218369 0.509358 0.985796 H\n0.781631 0.009358 0.514204 H\n0.718369 0.990642 0.014204 H\n0.281631 0.490642 0.485796 H\n0.352091 0.387069 0.872621 H\n0.647909 0.887069 0.627379 H\n0.852091 0.112931 0.127379 H\n0.147909 0.612931 0.372621 H\n0.854540 0.612189 0.127386 H\n0.145460 0.112189 0.372614 H\n0.354540 0.887811 0.872614 H\n0.645460 0.387811 0.627386 H\n0.972630 0.398593 0.865485 Se\n0.027370 0.898593 0.634515 Se\n0.472630 0.101407 0.134515 Se\n0.527370 0.601407 0.365485 Se\n0.475694 0.602464 0.134880 Se\n0.524306 0.102464 0.365120 Se\n0.975694 0.897536 0.865120 Se\n0.024306 0.397536 0.634880 Se\n0.487794 0.333351 0.005739 Se\n0.512206 0.833351 0.494261 Se\n0.987794 0.166649 0.994261 Se\n0.012206 0.666649 0.505739 Se\n0.988857 0.666576 0.994013 Se\n0.011143 0.166576 0.505987 Se\n0.488857 0.833424 0.005987 Se\n0.511143 0.333424 0.494013 Se\n0.935704 0.259929 0.827806 O\n0.064296 0.759929 0.672194 O\n0.435704 0.240071 0.172194 O\n0.564296 0.740071 0.327806 O\n0.444661 0.740369 0.173485 O\n0.555339 0.240369 0.326515 O\n0.944661 0.759631 0.826515 O\n0.055339 0.259631 0.673485 O\n0.253526 0.403198 0.019332 O\n0.746474 0.903198 0.480668 O\n0.753526 0.096802 0.980668 O\n0.246474 0.596802 0.519332 O\n0.754738 0.596487 0.980624 O\n0.245262 0.096487 0.519376 O\n0.254738 0.903513 0.019376 O\n0.745262 0.403513 0.480624 O\n0.247673 0.410501 0.835221 O\n0.752327 0.910501 0.664779 O\n0.747673 0.089499 0.164779 O\n0.252327 0.589499 0.335221 O\n0.750879 0.587044 0.164495 O\n0.249121 0.087044 0.335505 O\n0.250879 0.912956 0.835505 O\n0.749121 0.412956 0.664495 O\n0.534524 0.346503 0.922256 O\n0.465476 0.846503 0.577744 O\n0.034524 0.153497 0.077744 O\n0.965476 0.653497 0.422256 O\n0.035764 0.654280 0.077527 O\n0.964236 0.154280 0.422473 O\n0.535764 0.845720 0.922473 O\n0.464236 0.345720 0.577527 O\n0.840111 0.478277 0.814999 O\n0.159889 0.978277 0.685001 O\n0.340111 0.021723 0.185001 O\n0.659889 0.521723 0.314999 O\n0.342099 0.522033 0.184807 O\n0.657901 0.022033 0.315193 O\n0.842099 0.977967 0.815193 O\n0.157901 0.477967 0.684807 O\n0.693605 0.418950 0.041373 O\n0.306395 0.918950 0.458627 O\n0.193605 0.081050 0.958627 O\n0.806395 0.581050 0.541373 O\n0.194614 0.580688 0.958574 O\n0.805386 0.080688 0.541426 O\n0.694614 0.919312 0.041426 O\n0.305386 0.419312 0.458574 O\n",
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"elements": [
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"volume_molar": 9.634151847620798,
"formula_full": "Rb8 H24 Se16 O48",
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"updated_at": "2021-11-28T01:36:41.045000Z",
"spacegroup": 19
},
{
"id": "mp-560254",
"created_at": "2022-09-04T14:39:11.485661Z",
"structure_string": "Rb4 H12 W4 O28\n1.0\n6.541848 0.000000 0.000000\n-2.102857 8.013776 0.000000\n-0.647565 -3.931944 12.029665\nRb H W O\n4 12 4 28\ndirect\n0.216001 0.242519 0.860700 Rb\n0.098629 0.262494 0.539111 Rb\n0.783999 0.757481 0.139300 Rb\n0.901371 0.737506 0.460889 Rb\n0.397530 0.006910 0.082222 H\n0.603380 0.574817 0.666843 H\n0.362089 0.691318 0.275316 H\n0.673100 0.491428 0.812590 H\n0.326900 0.508572 0.187410 H\n0.781096 0.749551 0.728060 H\n0.602470 0.993090 0.917778 H\n0.218904 0.250449 0.271940 H\n0.637911 0.308682 0.724684 H\n0.164562 0.022921 0.065523 H\n0.396620 0.425183 0.333157 H\n0.835438 0.977079 0.934477 H\n0.184327 0.707063 0.875416 W\n0.560514 0.125030 0.342411 W\n0.439486 0.874970 0.657589 W\n0.815673 0.292937 0.124584 W\n0.762218 0.363651 0.411673 O\n0.573899 0.325798 0.040565 O\n0.783546 0.397616 0.004339 O\n0.714467 0.059172 0.731070 O\n0.643790 0.292589 0.494476 O\n0.356210 0.707411 0.505524 O\n0.334605 0.304853 0.336728 O\n0.237782 0.636349 0.588327 O\n0.113515 0.299516 0.090269 O\n0.573283 0.405476 0.748436 O\n0.266110 0.963740 0.027271 O\n0.426717 0.594524 0.251564 O\n0.665395 0.695147 0.663272 O\n0.887122 0.486946 0.238101 O\n0.734725 0.994186 0.349064 O\n0.305211 0.996982 0.393578 O\n0.112878 0.513054 0.761899 O\n0.610590 0.142476 0.190268 O\n0.285533 0.940828 0.268930 O\n0.265275 0.005814 0.650936 O\n0.694789 0.003018 0.606422 O\n0.216454 0.602384 0.995661 O\n0.733890 0.036260 0.972729 O\n0.957625 0.827074 0.845608 O\n0.886485 0.700484 0.909731 O\n0.389410 0.857524 0.809732 O\n0.042375 0.172926 0.154392 O\n0.426101 0.674202 0.959435 O\n",
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