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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": [
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"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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"band_gap": 5.1274,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.543000Z",
"spacegroup": 73
},
{
"id": "mp-1113732",
"created_at": "2022-09-04T14:39:31.209686Z",
"structure_string": "Rb2 Li1 Ga1 F6\n1.0\n0.000000 4.165019 4.165019\n4.165019 0.000000 4.165019\n4.165019 4.165019 0.000000\nRb Li Ga F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ga\n0.233795 0.233795 0.766205 F\n0.233795 0.766205 0.766205 F\n0.766205 0.766205 0.233795 F\n0.233795 0.766205 0.233795 F\n0.766205 0.233795 0.766205 F\n0.766205 0.233795 0.233795 F\n",
"nsites": 10,
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"elements": [
"Rb",
"Li",
"Ga",
"F"
],
"chemical_system": "F-Ga-Li-Rb",
"density": 4.155129612128697,
"density_atomic": 0.0692020633320914,
"volume": 144.50436184267141,
"volume_molar": 8.702256074505403,
"formula_full": "Rb2 Li1 Ga1 F6",
"formula_reduced": "Rb2LiGaF6",
"formula_anonymous": "ABC2D6",
"energy": -49.142827,
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"energy_uncorrected": -46.370827,
"band_gap": 5.9815000000000005,
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"updated_at": "2021-11-28T01:34:38.489000Z",
"spacegroup": 225
},
{
"id": "mp-760116",
"created_at": "2022-09-04T14:39:31.205500Z",
"structure_string": "Fe31 Si5 O48\n1.0\n-10.432197 0.000000 0.000000\n3.566482 9.816959 0.000000\n-1.758093 -4.891368 -9.140815\nFe Si O\n31 5 48\ndirect\n0.003707 0.340930 0.173794 Fe\n0.001373 0.503114 0.999461 Fe\n0.311077 0.270957 0.157501 Fe\n0.248929 0.587274 0.169585 Fe\n0.248897 0.749399 0.502243 Fe\n0.248379 0.914506 0.833402 Fe\n0.013810 0.152652 0.333130 Fe\n0.002453 0.001096 0.004522 Fe\n0.500031 0.497421 0.998409 Fe\n0.013945 0.317773 0.665213 Fe\n0.515372 0.817830 0.665804 Fe\n0.514558 0.652922 0.337543 Fe\n0.186544 0.228393 0.837838 Fe\n0.690822 0.389055 0.157530 Fe\n0.003673 0.667891 0.832107 Fe\n0.997621 0.499646 0.501030 Fe\n0.504076 0.001690 0.499718 Fe\n0.496108 0.155943 0.823204 Fe\n0.493929 0.833479 0.176091 Fe\n0.311378 0.609772 0.839130 Fe\n0.810035 0.110479 0.841920 Fe\n0.496915 0.999117 0.000188 Fe\n0.808667 0.768536 0.158508 Fe\n0.985108 0.683226 0.335643 Fe\n0.484409 0.183688 0.334416 Fe\n0.485696 0.347908 0.663988 Fe\n0.985316 0.846695 0.666254 Fe\n0.750267 0.086912 0.171989 Fe\n0.749686 0.249794 0.499682 Fe\n0.755726 0.415209 0.824291 Fe\n0.691575 0.732570 0.843562 Fe\n0.198967 0.050876 0.494179 Si\n0.694872 0.554648 0.500287 Si\n0.192876 0.888644 0.165996 Si\n0.806292 0.945191 0.500105 Si\n0.302789 0.443053 0.498812 Si\n0.118114 0.214498 0.169710 O\n0.119613 0.375266 0.008673 O\n0.115270 0.557860 0.336065 O\n0.120748 0.720993 0.654469 O\n0.363067 0.613016 0.498304 O\n0.122961 0.035722 0.834631 O\n0.132556 0.721512 0.167695 O\n0.622839 0.200399 0.167205 O\n0.382863 0.467094 0.161555 O\n0.135763 0.882690 0.495705 O\n0.639100 0.684690 0.649494 O\n0.139589 0.179477 0.638842 O\n0.385381 0.944542 0.660272 O\n0.385913 0.627777 0.006435 O\n0.147033 0.020340 0.333105 O\n0.384952 0.782931 0.339322 O\n0.639618 0.534748 0.349826 O\n0.381670 0.126918 0.991006 O\n0.873171 0.134845 0.017151 O\n0.366769 0.118030 0.496692 O\n0.864052 0.618057 0.500466 O\n0.119729 0.539293 0.832636 O\n0.616910 0.043988 0.831476 O\n0.611668 0.703076 0.162822 O\n0.383929 0.295848 0.836961 O\n0.362782 0.946289 0.167882 O\n0.885000 0.461525 0.168341 O\n0.636787 0.881668 0.498216 O\n0.133599 0.378469 0.497882 O\n0.132159 0.884941 0.029729 O\n0.623197 0.882699 0.015863 O\n0.609621 0.045930 0.320766 O\n0.861725 0.815512 0.350940 O\n0.360994 0.462459 0.646777 O\n0.359973 0.314634 0.350724 O\n0.612414 0.224141 0.677091 O\n0.620511 0.372112 0.986745 O\n0.861250 0.964023 0.649476 O\n0.868760 0.113623 0.497994 O\n0.622627 0.534143 0.838974 O\n0.377797 0.797975 0.832916 O\n0.871281 0.966460 0.168936 O\n0.872155 0.297767 0.832744 O\n0.632134 0.385734 0.500836 O\n0.880554 0.442779 0.668546 O\n0.868216 0.614411 0.992086 O\n0.884108 0.276575 0.322863 O\n0.883200 0.794231 0.836084 O\n",
"nsites": 84,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 4.682184300340576,
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"volume": 936.1332612392929,
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"formula_full": "Fe31 Si5 O48",
"formula_reduced": "Fe31Si5O48",
"formula_anonymous": "A5B31C48",
"energy": -684.09595235,
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"updated_at": "2021-11-28T01:34:26.997000Z",
"spacegroup": 1
},
{
"id": "mp-1247035",
"created_at": "2022-09-04T14:39:31.205342Z",
"structure_string": "Mg2 V2 Co2 S8\n1.0\n6.215123 -0.000098 3.588275\n2.051108 5.782390 3.623792\n0.029822 0.064602 7.124904\nMg V Co S\n2 2 2 8\ndirect\n0.875336 0.874632 0.874659 Mg\n0.124658 0.125371 0.125348 Mg\n0.500000 0.500005 0.999993 V\n0.499999 0.999991 0.500014 V\n0.500002 0.500003 0.499993 Co\n0.000001 0.499997 0.500004 Co\n0.752301 0.728762 0.728768 S\n0.259890 0.279507 0.700707 S\n0.259899 0.700687 0.279502 S\n0.709824 0.271236 0.271219 S\n0.740092 0.299318 0.720486 S\n0.290173 0.728758 0.728776 S\n0.247705 0.271232 0.271240 S\n0.740123 0.720496 0.299291 S\n",
"nsites": 14,
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"elements": [
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"V",
"Co",
"S"
],
"chemical_system": "Co-Mg-S-V",
"density": 3.4252273438583276,
"density_atomic": 0.05501850947049326,
"volume": 254.45981969955545,
"volume_molar": 10.945663228535313,
"formula_full": "Mg2 V2 Co2 S8",
"formula_reduced": "MgVCoS4",
"formula_anonymous": "ABCD4",
"energy": -83.60871193,
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"updated_at": "2021-11-28T01:34:34.962000Z",
"spacegroup": 74
},
{
"id": "mp-705439",
"created_at": "2022-09-04T14:39:31.203799Z",
"structure_string": "Cu1 O2\n1.0\n2.421291 0.000000 0.000000\n0.000000 6.445952 0.000000\n0.000000 0.000000 7.067043\nCu O\n1 2\ndirect\n0.000000 0.500000 0.000000 Cu\n0.000000 0.500000 0.412435 O\n0.000000 0.500000 0.587565 O\n",
"nsites": 3,
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"volume": 110.2990542846134,
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"formula_full": "Cu1 O2",
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},
{
"id": "mp-1087552",
"created_at": "2022-09-04T14:39:31.203180Z",
"structure_string": "Ce24 Se48\n1.0\n-8.684547 0.000000 0.000000\n0.000000 0.000000 -18.998501\n0.000000 -36.805563 0.000000\nCe Se\n24 48\ndirect\n0.500000 0.993141 0.706603 Ce\n0.500000 0.993141 0.293397 Ce\n-0.000000 0.006859 0.206603 Ce\n-0.000000 0.006859 0.793397 Ce\n0.500000 0.729667 0.669237 Ce\n0.500000 0.729667 0.330763 Ce\n-0.000000 0.270333 0.169237 Ce\n-0.000000 0.270333 0.830763 Ce\n0.500000 0.239415 0.634264 Ce\n0.500000 0.239415 0.365736 Ce\n-0.000000 0.760585 0.134264 Ce\n-0.000000 0.760585 0.865736 Ce\n0.500000 0.292318 0.500000 Ce\n-0.000000 0.707682 -0.000000 Ce\n-0.000000 0.463439 0.500000 Ce\n0.500000 0.536561 -0.000000 Ce\n-0.000000 0.364944 0.691200 Ce\n-0.000000 0.364944 0.308800 Ce\n0.500000 0.635056 0.191200 Ce\n0.500000 0.635056 0.808800 Ce\n-0.000000 0.603374 0.628036 Ce\n-0.000000 0.603374 0.371964 Ce\n0.500000 0.396626 0.128036 Ce\n0.500000 0.396626 0.871964 Ce\n0.250000 0.000000 0.750000 Se\n0.250000 0.000000 0.250000 Se\n0.750000 0.000000 0.250000 Se\n0.750000 0.000000 0.750000 Se\n0.500000 0.872534 0.666698 Se\n0.500000 0.872534 0.333302 Se\n-0.000000 0.127466 0.166698 Se\n-0.000000 0.127466 0.833302 Se\n0.500000 0.109503 0.664297 Se\n0.500000 0.109503 0.335703 Se\n-0.000000 0.890497 0.164297 Se\n-0.000000 0.890497 0.835703 Se\n0.500000 0.675716 0.737898 Se\n0.500000 0.675716 0.262102 Se\n-0.000000 0.324284 0.237898 Se\n-0.000000 0.324284 0.762102 Se\n0.249919 0.689347 0.629997 Se\n0.249919 0.689347 0.370003 Se\n0.749919 0.310653 0.129997 Se\n0.250081 0.310653 0.870003 Se\n0.750081 0.689347 0.370003 Se\n0.750081 0.689347 0.629997 Se\n0.250081 0.310653 0.129997 Se\n0.749919 0.310653 0.870003 Se\n0.500000 0.213136 0.561532 Se\n0.500000 0.213136 0.438468 Se\n-0.000000 0.786864 0.061532 Se\n-0.000000 0.786864 0.938468 Se\n0.248227 0.315231 0.654346 Se\n0.248227 0.315231 0.345654 Se\n0.748227 0.684769 0.154346 Se\n0.251773 0.684769 0.845654 Se\n0.751773 0.315231 0.345654 Se\n0.751773 0.315231 0.654346 Se\n0.251773 0.684769 0.154346 Se\n0.748227 0.684769 0.845654 Se\n0.250882 0.378168 0.500000 Se\n0.750882 0.621832 -0.000000 Se\n0.249118 0.621832 -0.000000 Se\n0.749118 0.378168 0.500000 Se\n-0.000000 0.542184 0.561648 Se\n-0.000000 0.542184 0.438352 Se\n0.500000 0.457816 0.061648 Se\n0.500000 0.457816 0.938352 Se\n-0.000000 0.507737 0.683781 Se\n-0.000000 0.507737 0.316219 Se\n0.500000 0.492263 0.183781 Se\n0.500000 0.492263 0.816219 Se\n",
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"formula_full": "Ce24 Se48",
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"spacegroup": 59
},
{
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}