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{
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{
"id": "mp-759138",
"created_at": "2022-09-04T14:43:46.772277Z",
"structure_string": "Li4 Mn2 Fe2 P4 O16\n1.0\n-0.000072 0.000018 4.772376\n10.530942 0.000698 -0.000161\n0.000411 6.118103 0.000023\nLi Mn Fe P O\n4 2 2 4 16\ndirect\n0.999298 0.000594 0.001109 Li\n0.999253 0.000565 0.498892 Li\n0.500747 0.500608 0.001117 Li\n0.500790 0.500580 0.498883 Li\n0.021162 0.718875 0.749983 Mn\n0.478792 0.218898 0.749981 Mn\n0.976373 0.281417 0.250003 Fe\n0.523734 0.781431 0.249995 Fe\n0.411559 0.093493 0.249941 P\n0.088374 0.593523 0.249938 P\n0.919223 0.406626 0.750044 P\n0.580800 0.906599 0.750045 P\n0.709856 0.042107 0.749969 O\n0.790201 0.542128 0.749967 O\n0.733899 0.098269 0.250052 O\n0.766042 0.598226 0.250047 O\n0.241243 0.405605 0.749989 O\n0.258771 0.905563 0.749994 O\n0.208375 0.455916 0.250050 O\n0.291617 0.955888 0.250052 O\n0.275765 0.162598 0.048236 O\n0.275636 0.162653 0.451529 O\n0.224187 0.662620 0.048228 O\n0.224306 0.662680 0.451524 O\n0.789715 0.335620 0.547523 O\n0.789758 0.335668 0.952694 O\n0.710284 0.835604 0.547535 O\n0.710240 0.835648 0.952678 O\n",
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],
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"formula_full": "Li4 Mn2 Fe2 P4 O16",
"formula_reduced": "Li2MnFe(PO4)2",
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"updated_at": "2021-11-28T01:36:15.355000Z",
"spacegroup": 26
},
{
"id": "mp-1033497",
"created_at": "2022-09-04T14:43:37.515822Z",
"structure_string": "Cs1 Mg6 Bi1 O8\n1.0\n9.161666 0.000000 -0.000000\n0.000000 4.822316 0.000000\n0.000000 0.000000 4.822316\nCs Mg Bi O\n1 6 1 8\ndirect\n-0.000000 0.000000 0.000000 Cs\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.277438 0.000000 0.500000 Mg\n0.722562 -0.000000 0.500000 Mg\n0.277438 0.500000 0.000000 Mg\n0.722562 0.500000 -0.000000 Mg\n-0.000000 0.500000 0.500000 Bi\n0.291347 0.000000 -0.000000 O\n0.708653 -0.000000 0.000000 O\n0.270264 0.500000 0.500000 O\n0.729736 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Cs-Mg-O",
"density": 4.798884088930851,
"density_atomic": 0.07509900728992393,
"volume": 213.05208387417298,
"volume_molar": 8.018935239384973,
"formula_full": "Cs1 Mg6 Bi1 O8",
"formula_reduced": "CsMg6BiO8",
"formula_anonymous": "ABC6D8",
"energy": -87.88458585,
"energy_per_atom": -5.492786615625,
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"band_gap": 3.4646000000000003,
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"updated_at": "2021-11-28T01:36:22.962000Z",
"spacegroup": 123
},
{
"id": "mp-29764",
"created_at": "2022-09-04T14:43:46.235995Z",
"structure_string": "Rb2 H2 F4\n1.0\n-2.986194 2.986194 3.672563\n2.986194 -2.986194 3.672563\n2.986194 2.986194 -3.672563\nRb H F\n2 2 4\ndirect\n0.750000 0.750000 0.000000 Rb\n0.250000 0.250000 0.000000 Rb\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.500000 H\n0.363553 0.863553 0.227105 F\n0.863553 0.636447 0.500000 F\n0.636447 0.136447 0.772895 F\n0.136447 0.363553 0.500000 F\n",
"nsites": 8,
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"elements": [
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"F"
],
"chemical_system": "F-H-Rb",
"density": 3.1556395062670344,
"density_atomic": 0.061069547786239416,
"volume": 130.99818633015343,
"volume_molar": 9.861118967311146,
"formula_full": "Rb2 H2 F4",
"formula_reduced": "RbHF2",
"formula_anonymous": "ABC2",
"energy": -36.28939134,
"energy_per_atom": -4.5361739175,
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"energy_uncorrected": -34.44139134,
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"updated_at": "2021-11-28T01:36:18.191000Z",
"spacegroup": 140
},
{
"id": "mp-769374",
"created_at": "2022-09-04T14:43:46.229033Z",
"structure_string": "Li8 B20 Sb4 O40\n1.0\n16.310320 0.000000 0.000000\n0.000000 6.955512 0.000000\n0.000000 0.691984 7.073988\nLi B Sb O\n8 20 4 40\ndirect\n0.843057 0.968049 0.105942 Li\n0.656943 0.468049 0.105942 Li\n0.091240 0.415658 0.323652 Li\n0.408760 0.915658 0.323652 Li\n0.591240 0.084342 0.676348 Li\n0.908760 0.584342 0.676348 Li\n0.343057 0.531951 0.894058 Li\n0.156943 0.031951 0.894058 Li\n0.974920 0.103624 0.197703 B\n0.525080 0.603624 0.197703 B\n0.236037 0.523235 0.225101 B\n0.263963 0.023235 0.225101 B\n0.483281 0.263814 0.259926 B\n0.016719 0.763814 0.259926 B\n0.384467 0.524988 0.317211 B\n0.115533 0.024988 0.317211 B\n0.727018 0.424794 0.452870 B\n0.772982 0.924794 0.452870 B\n0.227018 0.075206 0.547130 B\n0.272982 0.575206 0.547130 B\n0.884467 0.975012 0.682789 B\n0.615533 0.475012 0.682789 B\n0.983281 0.236186 0.740074 B\n0.516719 0.736186 0.740074 B\n0.736037 0.976765 0.774899 B\n0.763963 0.476765 0.774899 B\n0.474920 0.396376 0.802297 B\n0.025080 0.896376 0.802297 B\n0.866986 0.490668 0.168352 Sb\n0.633014 0.990668 0.168352 Sb\n0.366986 0.009332 0.831648 Sb\n0.133014 0.509332 0.831648 Sb\n0.170327 0.511923 0.108090 O\n0.329673 0.011923 0.108090 O\n0.905960 0.216187 0.156138 O\n0.594040 0.716187 0.156138 O\n0.183690 0.038493 0.168389 O\n0.538632 0.407295 0.175690 O\n0.316310 0.538493 0.168389 O\n0.961368 0.907295 0.175690 O\n0.500297 0.074185 0.254996 O\n0.999703 0.574185 0.254996 O\n0.750322 0.382071 0.275396 O\n0.049577 0.165574 0.251465 O\n0.749678 0.882071 0.275396 O\n0.450423 0.665574 0.251465 O\n0.414546 0.328532 0.345137 O\n0.085454 0.828532 0.345137 O\n0.214791 0.514627 0.418711 O\n0.285209 0.014627 0.418711 O\n0.647230 0.407109 0.507640 O\n0.147230 0.092891 0.492360 O\n0.852770 0.907109 0.507640 O\n0.352770 0.592891 0.492360 O\n0.714791 0.985373 0.581289 O\n0.785209 0.485373 0.581289 O\n0.914546 0.171468 0.654863 O\n0.585454 0.671468 0.654863 O\n0.549577 0.334426 0.748535 O\n0.250322 0.117929 0.724604 O\n0.950423 0.834426 0.748535 O\n0.249678 0.617929 0.724604 O\n0.000297 0.425815 0.745004 O\n0.499703 0.925815 0.745004 O\n0.038632 0.092705 0.824310 O\n0.683690 0.461507 0.831611 O\n0.461368 0.592705 0.824310 O\n0.816310 0.961507 0.831611 O\n0.405960 0.283813 0.843862 O\n0.094040 0.783813 0.843862 O\n0.670327 0.988077 0.891910 O\n0.829673 0.488077 0.891910 O\n",
"nsites": 72,
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"elements": [
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"B",
"Sb",
"O"
],
"chemical_system": "B-Li-O-Sb",
"density": 2.8942606435451257,
"density_atomic": 0.08971738190472286,
"volume": 802.5200743871663,
"volume_molar": 6.712345625951648,
"formula_full": "Li8 B20 Sb4 O40",
"formula_reduced": "Li2B5SbO10",
"formula_anonymous": "AB2C5D10",
"energy": -551.96600897,
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"updated_at": "2021-11-28T01:36:21.814000Z",
"spacegroup": 14
},
{
"id": "mp-31468",
"created_at": "2022-09-04T14:43:23.439495Z",
"structure_string": "Li4 Ca4 N4\n1.0\n3.674674 0.000000 0.000000\n0.000000 5.552563 0.000000\n0.000000 0.000000 8.505795\nLi Ca N\n4 4 4\ndirect\n0.250000 0.574694 0.047551 Li\n0.750000 0.425306 0.952449 Li\n0.750000 0.074694 0.452449 Li\n0.250000 0.925306 0.547551 Li\n0.250000 0.473443 0.656335 Ca\n0.750000 0.973443 0.843665 Ca\n0.250000 0.026557 0.156335 Ca\n0.750000 0.526557 0.343665 Ca\n0.750000 0.740846 0.092830 N\n0.750000 0.759154 0.592830 N\n0.250000 0.259154 0.907170 N\n0.250000 0.240846 0.407170 N\n",
"nsites": 12,
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"elements": [
"Li",
"Ca",
"N"
],
"chemical_system": "Ca-Li-N",
"density": 2.3355793979190635,
"density_atomic": 0.06914392409403881,
"volume": 173.55104092269144,
"volume_molar": 8.709573312341401,
"formula_full": "Li4 Ca4 N4",
"formula_reduced": "LiCaN",
"formula_anonymous": "ABC",
"energy": -58.227763,
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"updated_at": "2021-11-28T01:36:16.454000Z",
"spacegroup": 62
},
{
"id": "mp-1521165",
"created_at": "2022-09-04T14:43:53.155675Z",
"structure_string": "Sr1 Ca1 Y1 Bi1 O6\n1.0\n0.000000 -4.285567 -4.285567\n4.285567 0.000000 -4.285567\n4.285567 -4.285567 0.000000\nSr Ca Y Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Bi\n0.755717 0.244283 0.244283 O\n0.244283 0.755717 0.755717 O\n0.755717 0.244283 0.755717 O\n0.244283 0.755717 0.244283 O\n0.755717 0.755717 0.244283 O\n0.244283 0.244283 0.755717 O\n",
"nsites": 10,
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"elements": [
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],
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"formula_full": "Sr1 Ca1 Y1 Bi1 O6",
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"spacegroup": 216
},
{
"id": "mp-1202794",
"created_at": "2022-09-04T14:45:16.684635Z",
"structure_string": "Si20 H114 C38\n1.0\n5.508112 8.459450 0.000000\n-5.508112 8.459450 0.000000\n0.000000 6.584995 21.896969\nSi H C\n20 114 38\ndirect\n0.071855 0.931195 0.552790 Si\n0.068805 0.928145 0.447210 Si\n0.941279 0.810369 0.638681 Si\n0.189631 0.058721 0.361319 Si\n0.035548 0.791800 0.728600 Si\n0.208200 0.964452 0.271400 Si\n0.878830 0.769297 0.823990 Si\n0.230703 0.121170 0.176010 Si\n0.654070 0.974545 0.834800 Si\n0.025455 0.345930 0.165200 Si\n0.587285 0.087121 0.736756 Si\n0.912879 0.412715 0.263244 Si\n0.679537 0.926643 0.662913 Si\n0.073357 0.320463 0.337087 Si\n0.995179 0.569165 0.620529 Si\n0.430835 0.004821 0.379471 Si\n0.669081 0.147976 0.885548 Si\n0.852024 0.330919 0.114452 Si\n0.466351 0.895306 0.898805 Si\n0.104694 0.533649 0.101195 Si\n0.278544 0.853766 0.611591 H\n0.146234 0.721456 0.388409 H\n0.320409 0.727626 0.561607 H\n0.272374 0.679591 0.438393 H\n0.337140 0.900938 0.532564 H\n0.099062 0.662860 0.467436 H\n0.077306 0.183295 0.528719 H\n0.816705 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