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{
"id": "mp-1020716",
"created_at": "2022-09-04T14:39:31.210343Z",
"structure_string": "Rb12 B4 S12 O48\n1.0\n-3.700474 7.529145 11.527215\n3.700474 -7.529145 11.527215\n3.700474 7.529145 -11.527215\nRb B S O\n12 4 12 48\ndirect\n0.293546 0.305066 0.244344 Rb\n0.206454 0.450799 0.011520 Rb\n0.939278 0.194934 0.488480 Rb\n0.560722 0.049201 0.255656 Rb\n0.706454 0.694934 0.755656 Rb\n0.793546 0.549201 0.988480 Rb\n0.060722 0.805066 0.511520 Rb\n0.439278 0.950799 0.744344 Rb\n0.556719 0.750000 0.306719 Rb\n0.943281 0.250000 0.193281 Rb\n0.443281 0.250000 0.693281 Rb\n0.056719 0.750000 0.806719 Rb\n0.669166 0.419166 0.250000 B\n0.830834 0.080834 0.750000 B\n0.330834 0.580834 0.750000 B\n0.169166 0.919166 0.250000 B\n0.468797 0.478697 0.261137 S\n0.031203 0.292340 0.009900 S\n0.782441 0.021303 0.490100 S\n0.717559 0.207660 0.238863 S\n0.531203 0.521303 0.738863 S\n0.968797 0.707660 0.990100 S\n0.217559 0.978697 0.509900 S\n0.282441 0.792340 0.761137 S\n0.811384 0.750000 0.561384 S\n0.688616 0.250000 0.938616 S\n0.188616 0.250000 0.438616 S\n0.311384 0.750000 0.061384 S\n0.719646 0.400677 0.346081 O\n0.780354 0.126435 0.681031 O\n0.945403 0.099323 0.818969 O\n0.554597 0.373565 0.153919 O\n0.280354 0.599323 0.653919 O\n0.219646 0.873565 0.318969 O\n0.054597 0.900677 0.181031 O\n0.445403 0.626435 0.846081 O\n0.381944 0.322421 0.106801 O\n0.118056 0.224856 0.940477 O\n0.784379 0.177579 0.559523 O\n0.715621 0.275144 0.393199 O\n0.618056 0.677579 0.893199 O\n0.881944 0.775144 0.059523 O\n0.215621 0.822421 0.440477 O\n0.284379 0.724856 0.606801 O\n0.164929 0.137493 0.246331 O\n0.335071 0.581402 0.972564 O\n0.108838 0.362507 0.527436 O\n0.391162 0.918598 0.253669 O\n0.835071 0.862507 0.753669 O\n0.664929 0.418598 0.027436 O\n0.891162 0.637493 0.472564 O\n0.608838 0.081402 0.746331 O\n0.700330 0.625072 0.411721 O\n0.799670 0.211391 0.924741 O\n0.786649 0.874928 0.575259 O\n0.713351 0.288609 0.088279 O\n0.299670 0.374928 0.588279 O\n0.200330 0.788609 0.075259 O\n0.213351 0.125072 0.424741 O\n0.286649 0.711391 0.911721 O\n0.438776 0.614887 0.297661 O\n0.061224 0.358885 0.176111 O\n0.682774 0.885113 0.323889 O\n0.817226 0.141115 0.202339 O\n0.561224 0.385113 0.702339 O\n0.938776 0.641115 0.823889 O\n0.317226 0.114887 0.676111 O\n0.182774 0.858885 0.797661 O\n0.519914 0.569812 0.446283 O\n0.980086 0.426369 0.049898 O\n0.876471 0.930188 0.450102 O\n0.623529 0.073631 0.053717 O\n0.480086 0.430188 0.553717 O\n0.019914 0.573631 0.950102 O\n0.123529 0.069812 0.549898 O\n0.376471 0.926369 0.946283 O\n",
"nsites": 76,
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"elements": [
"Rb",
"B",
"S",
"O"
],
"chemical_system": "B-O-Rb-S",
"density": 2.871635287627719,
"density_atomic": 0.059159730816625386,
"volume": 1284.6576370601415,
"volume_molar": 10.179459366822584,
"formula_full": "Rb12 B4 S12 O48",
"formula_reduced": "Rb3B(SO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -493.8705657500001,
"energy_per_atom": -6.498296917763159,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.543000Z",
"spacegroup": 73
},
{
"id": "mp-1209317",
"created_at": "2022-09-04T14:48:16.790458Z",
"structure_string": "Rb2 B4 Sb2 O12\n1.0\n0.000000 -3.892255 0.000000\n-7.476956 0.000000 0.000000\n0.000000 0.000000 -9.765364\nRb B Sb O\n2 4 2 12\ndirect\n0.555572 0.000000 0.612270 Rb\n0.444428 0.500000 0.112270 Rb\n0.990846 0.668722 0.790092 B\n0.009154 0.831278 0.290092 B\n0.009154 0.168722 0.290092 B\n0.990846 0.331278 0.790092 B\n0.933971 0.000000 0.009094 Sb\n0.066029 0.500000 0.509094 Sb\n0.932731 0.807091 0.153170 O\n0.067269 0.692909 0.653170 O\n0.067269 0.307091 0.653170 O\n0.932731 0.192909 0.153170 O\n0.026395 0.000000 0.353404 O\n0.973605 0.500000 0.853404 O\n0.433355 0.000000 0.006048 O\n0.566645 0.500000 0.506048 O\n0.915979 0.817702 0.862639 O\n0.084021 0.682298 0.362639 O\n0.084021 0.317702 0.362639 O\n0.915979 0.182298 0.862639 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "B-O-Rb-Sb",
"density": 3.7961410233887283,
"density_atomic": 0.07037452060562079,
"volume": 284.19376541234453,
"volume_molar": 8.557274292137791,
"formula_full": "Rb2 B4 Sb2 O12",
"formula_reduced": "RbB2SbO6",
"formula_anonymous": "ABC2D6",
"energy": -144.90501429,
"energy_per_atom": -7.2452507145,
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"updated_at": "2021-11-28T01:38:49.262000Z",
"spacegroup": 31
},
{
"id": "mp-1196428",
"created_at": "2022-09-04T14:45:35.606907Z",
"structure_string": "Rb4 B8 Se12 O40\n1.0\n4.738913 0.000000 0.000000\n0.000000 12.182555 0.000000\n0.000000 0.000000 16.643712\nRb B Se O\n4 8 12 40\ndirect\n0.996400 0.283579 0.855677 Rb\n0.503600 0.716421 0.355677 Rb\n0.496400 0.216421 0.144323 Rb\n0.003600 0.783579 0.644323 Rb\n0.454647 0.843408 0.843563 B\n0.045353 0.156592 0.343563 B\n0.954647 0.656592 0.156437 B\n0.545353 0.343408 0.656437 B\n0.455279 0.032188 0.913011 B\n0.044721 0.967812 0.413011 B\n0.955279 0.467812 0.086989 B\n0.544721 0.532188 0.586989 B\n0.950303 0.014018 0.007582 Se\n0.549697 0.985982 0.507582 Se\n0.450303 0.485982 0.992418 Se\n0.049697 0.514018 0.492418 Se\n0.478407 0.027591 0.738821 Se\n0.021593 0.972409 0.238821 Se\n0.978407 0.472409 0.261179 Se\n0.521593 0.527591 0.761179 Se\n0.953292 0.741226 0.904083 Se\n0.546708 0.258774 0.404083 Se\n0.453292 0.758774 0.095917 Se\n0.046708 0.241226 0.595917 Se\n0.166149 0.073322 0.930388 O\n0.333851 0.926678 0.430388 O\n0.666149 0.426678 0.069612 O\n0.833851 0.573322 0.569612 O\n0.623079 0.739569 0.855525 O\n0.876921 0.260431 0.355525 O\n0.123079 0.760431 0.144475 O\n0.376921 0.239569 0.644475 O\n0.481424 0.914294 0.910849 O\n0.018576 0.085706 0.410849 O\n0.981424 0.585706 0.089151 O\n0.518576 0.414294 0.589151 O\n0.156366 0.800586 0.826392 O\n0.343634 0.199414 0.326392 O\n0.656366 0.699414 0.173608 O\n0.843634 0.300586 0.673608 O\n0.641494 0.083148 0.974683 O\n0.858506 0.916852 0.474683 O\n0.141494 0.416852 0.025317 O\n0.358506 0.583148 0.525317 O\n0.537879 0.088179 0.834370 O\n0.962121 0.911821 0.334370 O\n0.037879 0.411821 0.165630 O\n0.462121 0.588179 0.665630 O\n0.116919 0.031060 0.730892 O\n0.383081 0.968940 0.230892 O\n0.616919 0.468940 0.269108 O\n0.883081 0.531060 0.769108 O\n0.545521 0.888352 0.764730 O\n0.954479 0.111648 0.264730 O\n0.045521 0.611648 0.235270 O\n0.454479 0.388352 0.735270 O\n0.014639 0.605124 0.900694 O\n0.485361 0.394876 0.400694 O\n0.514639 0.894876 0.099306 O\n0.985361 0.105124 0.599306 O\n0.013292 0.088778 0.089331 O\n0.486708 0.911222 0.589331 O\n0.513292 0.411222 0.910669 O\n0.986708 0.588778 0.410669 O\n",
"nsites": 64,
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"elements": [
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"B",
"Se",
"O"
],
"chemical_system": "B-O-Rb-Se",
"density": 3.4837029962347636,
"density_atomic": 0.06660589452372416,
"volume": 960.8759173289689,
"volume_molar": 9.041453167264335,
"formula_full": "Rb4 B8 Se12 O40",
"formula_reduced": "RbB2Se3O10",
"formula_anonymous": "AB2C3D10",
"energy": -410.08755764,
"energy_per_atom": -6.407618088125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:12.193000Z",
"spacegroup": 19
},
{
"id": "mp-1201509",
"created_at": "2022-09-04T14:44:59.467380Z",
"structure_string": "Rb12 B4 Se12 O48\n1.0\n-3.854047 7.849352 11.973902\n3.854047 -7.849352 11.973902\n3.854047 7.849352 -11.973902\nRb B Se O\n12 4 12 48\ndirect\n0.794705 0.308805 0.749398 Rb\n0.705295 0.454693 0.514100 Rb\n0.440594 0.191195 0.985900 Rb\n0.059406 0.045307 0.750602 Rb\n0.205295 0.691195 0.250602 Rb\n0.294705 0.545307 0.485900 Rb\n0.559406 0.808805 0.014100 Rb\n0.940594 0.954693 0.249398 Rb\n0.058849 0.750000 0.808849 Rb\n0.441151 0.250000 0.691151 Rb\n0.941151 0.250000 0.191151 Rb\n0.558849 0.750000 0.308849 Rb\n0.170022 0.420022 0.750000 B\n0.329978 0.079978 0.250000 B\n0.829978 0.579978 0.250000 B\n0.670022 0.920022 0.750000 B\n0.968445 0.480336 0.761879 Se\n0.531555 0.293433 0.511891 Se\n0.281542 0.019664 0.988109 Se\n0.218458 0.206567 0.738121 Se\n0.031555 0.519664 0.238121 Se\n0.468445 0.706567 0.488109 Se\n0.718458 0.980336 0.011891 Se\n0.781542 0.793433 0.261879 Se\n0.313398 0.750000 0.063398 Se\n0.186602 0.250000 0.436602 Se\n0.686602 0.250000 0.936602 Se\n0.813398 0.750000 0.563398 Se\n0.218378 0.412831 0.852646 O\n0.281622 0.134268 0.194453 O\n0.439815 0.087169 0.305547 O\n0.060185 0.365732 0.647354 O\n0.781622 0.587169 0.147354 O\n0.718378 0.865732 0.805547 O\n0.560185 0.912831 0.694453 O\n0.939815 0.634268 0.352646 O\n0.876697 0.307744 0.595095 O\n0.623303 0.218398 0.431047 O\n0.287352 0.192256 0.068953 O\n0.212648 0.281602 0.904905 O\n0.123303 0.692256 0.404905 O\n0.376697 0.781602 0.568953 O\n0.712648 0.807744 0.931047 O\n0.787352 0.718398 0.095095 O\n0.661231 0.129318 0.728692 O\n0.838769 0.567461 0.468087 O\n0.599374 0.370682 0.031913 O\n0.900626 0.932539 0.771308 O\n0.338769 0.870682 0.271308 O\n0.161231 0.432539 0.531913 O\n0.400626 0.629318 0.968087 O\n0.099374 0.067461 0.228692 O\n0.192493 0.616966 0.899011 O\n0.307507 0.206518 0.424474 O\n0.282045 0.883034 0.075526 O\n0.217955 0.293482 0.600989 O\n0.807507 0.383034 0.100989 O\n0.692493 0.793482 0.575526 O\n0.717955 0.116966 0.924474 O\n0.782045 0.706518 0.399011 O\n0.933290 0.617861 0.787936 O\n0.566710 0.354646 0.684571 O\n0.170075 0.882139 0.815429 O\n0.329925 0.145354 0.712064 O\n0.066710 0.382139 0.212064 O\n0.433290 0.645354 0.315429 O\n0.829925 0.117861 0.184571 O\n0.670075 0.854646 0.287936 O\n0.021730 0.588869 0.968653 O\n0.478270 0.446922 0.567139 O\n0.379783 0.911131 0.932861 O\n0.120217 0.053078 0.531347 O\n0.978270 0.411131 0.031347 O\n0.521730 0.553078 0.432861 O\n0.620217 0.088869 0.067139 O\n0.879783 0.946922 0.468653 O\n",
"nsites": 76,
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],
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"density_atomic": 0.05245260838132774,
"volume": 1448.9269903888087,
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"formula_full": "Rb12 B4 Se12 O48",
"formula_reduced": "Rb3B(SeO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -449.00664281,
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"spacegroup": 73
},
{
"id": "mp-769383",
"created_at": "2022-09-04T14:40:57.698905Z",
"structure_string": "Rb2 B6 Te4 O18\n1.0\n5.695156 0.000000 0.000000\n0.000000 6.246487 0.000000\n0.000000 3.350856 13.143151\nRb B Te O\n2 6 4 18\ndirect\n0.675853 0.000000 0.750000 Rb\n0.324147 0.000000 0.250000 Rb\n0.156868 0.800851 0.942269 B\n0.843132 0.800851 0.442269 B\n0.160691 0.500000 0.750000 B\n0.839309 0.500000 0.250000 B\n0.156868 0.199149 0.557731 B\n0.843132 0.199149 0.057731 B\n0.294762 0.702686 0.564631 Te\n0.705238 0.702686 0.064631 Te\n0.294762 0.297314 0.935369 Te\n0.705238 0.297314 0.435369 Te\n0.300196 0.979369 0.904689 O\n0.699804 0.979369 0.404689 O\n0.913683 0.836044 0.949830 O\n0.086317 0.836044 0.449830 O\n0.741995 0.595647 0.470210 O\n0.258005 0.595647 0.970210 O\n0.036156 0.619782 0.664754 O\n0.963844 0.619782 0.164754 O\n0.398457 0.500000 0.750000 O\n0.601543 0.500000 0.250000 O\n0.036156 0.380218 0.835246 O\n0.963844 0.380218 0.335246 O\n0.741995 0.404353 0.029790 O\n0.258005 0.404353 0.529790 O\n0.913683 0.163956 0.550170 O\n0.086317 0.163956 0.050170 O\n0.300196 0.020631 0.595311 O\n0.699804 0.020631 0.095311 O\n",
"nsites": 30,
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"elements": [
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],
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"formula_full": "Rb2 B6 Te4 O18",
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"spacegroup": 13
},
{
"id": "mp-1219607",
"created_at": "2022-09-04T14:42:01.541921Z",
"structure_string": "Rb1 Ba2 Fe2 F9\n1.0\n7.263223 -2.996096 0.000000\n7.263223 2.996096 0.000000\n6.027326 0.000000 5.040073\nRb Ba Fe F\n1 2 2 9\ndirect\n0.213392 0.213392 0.213392 Rb\n0.999165 0.999165 0.999165 Ba\n0.793122 0.793122 0.793122 Ba\n0.391560 0.391560 0.391560 Fe\n0.604343 0.604343 0.604343 Fe\n0.265542 0.782170 0.265542 F\n0.782170 0.265542 0.265542 F\n0.265542 0.265542 0.782170 F\n0.734947 0.210256 0.734947 F\n0.210256 0.734947 0.734947 F\n0.734947 0.734947 0.210256 F\n0.992659 0.506178 0.506178 F\n0.506178 0.506178 0.992659 F\n0.506178 0.992659 0.506178 F\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.865991016460432,
"density_atomic": 0.0638228377235315,
"volume": 219.35721599602573,
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"formula_full": "Rb1 Ba2 Fe2 F9",
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"updated_at": "2021-11-28T01:35:36.688000Z",
"spacegroup": 160
},
{
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{
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{
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{
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{
"id": "mp-1192550",
"created_at": "2022-09-04T14:39:26.967747Z",
"structure_string": "Rb4 Ba4 P4 S16\n1.0\n6.832527 0.000000 0.000000\n0.000000 10.214272 0.000000\n0.000000 0.000000 11.727656\nRb Ba P S\n4 4 4 16\ndirect\n0.250000 0.845798 0.915712 Rb\n0.250000 0.654202 0.415712 Rb\n0.750000 0.154202 0.084288 Rb\n0.750000 0.345798 0.584288 Rb\n0.250000 0.394441 0.851034 Ba\n0.250000 0.105559 0.351034 Ba\n0.750000 0.605559 0.148966 Ba\n0.750000 0.894441 0.648966 Ba\n0.250000 0.107364 0.684072 P\n0.250000 0.392636 0.184072 P\n0.750000 0.892636 0.315928 P\n0.750000 0.607364 0.815928 P\n0.494464 0.115392 0.784126 S\n0.005536 0.384608 0.284126 S\n0.994464 0.884608 0.215874 S\n0.505536 0.615392 0.715874 S\n0.505536 0.884608 0.215874 S\n0.994464 0.615392 0.715874 S\n0.005536 0.115392 0.784126 S\n0.494464 0.384608 0.284126 S\n0.250000 0.271405 0.581514 S\n0.250000 0.228595 0.081514 S\n0.750000 0.728595 0.418486 S\n0.750000 0.771405 0.918486 S\n0.250000 0.936295 0.590230 S\n0.250000 0.563705 0.090230 S\n0.750000 0.063705 0.409770 S\n0.750000 0.436295 0.909770 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Rb",
"Ba",
"P",
"S"
],
"chemical_system": "Ba-P-Rb-S",
"density": 3.1003086263812087,
"density_atomic": 0.03421039097012178,
"volume": 818.4647765193408,
"volume_molar": 17.603250326076477,
"formula_full": "Rb4 Ba4 P4 S16",
"formula_reduced": "RbBaPS4",
"formula_anonymous": "ABCD4",
"energy": -140.8707199,
"energy_per_atom": -5.0310971392857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.8227199,
"band_gap": 2.3055,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.691000Z",
"spacegroup": 62
}
]
}