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{
"id": "mp-1201772",
"created_at": "2022-09-04T14:47:24.559055Z",
"structure_string": "Mo4 H48 C16 S8 Br8 O16\n1.0\n13.214440 0.000000 0.000000\n0.000000 8.419507 0.000000\n0.000000 8.200172 13.325395\nMo H C S Br O\n4 48 16 8 8 16\ndirect\n0.763291 0.195329 0.554495 Mo\n0.736709 0.195329 0.054495 Mo\n0.236709 0.804671 0.445505 Mo\n0.263291 0.804671 0.945505 Mo\n0.436074 0.158304 0.415890 H\n0.063926 0.158304 0.915890 H\n0.563926 0.841696 0.584110 H\n0.936074 0.841696 0.084110 H\n0.421737 0.371311 0.296787 H\n0.078263 0.371311 0.796787 H\n0.578263 0.628689 0.703213 H\n0.921737 0.628689 0.203213 H\n0.508192 0.194317 0.309270 H\n0.991808 0.194317 0.809270 H\n0.491808 0.805683 0.690730 H\n0.008192 0.805683 0.190730 H\n0.655759 0.399715 0.235713 H\n0.844241 0.399715 0.735713 H\n0.344241 0.600285 0.764287 H\n0.155759 0.600285 0.264287 H\n0.578967 0.600715 0.205966 H\n0.921033 0.600715 0.705966 H\n0.421033 0.399285 0.794034 H\n0.078967 0.399285 0.294034 H\n0.698767 0.565078 0.268581 H\n0.801233 0.565078 0.768581 H\n0.301233 0.434922 0.731419 H\n0.198767 0.434922 0.231419 H\n0.608465 0.810395 0.405655 H\n0.891535 0.810395 0.905655 H\n0.391535 0.189605 0.594345 H\n0.108465 0.189605 0.094345 H\n0.706543 0.966905 0.398354 H\n0.793457 0.966905 0.898354 H\n0.293457 0.033095 0.601646 H\n0.206543 0.033095 0.101646 H\n0.707569 0.883215 0.312985 H\n0.792431 0.883215 0.812985 H\n0.292431 0.116785 0.687015 H\n0.207569 0.116785 0.187015 H\n0.888557 0.789963 0.350536 H\n0.611443 0.789963 0.850536 H\n0.111443 0.210037 0.649464 H\n0.388557 0.210037 0.149464 H\n0.900358 0.859340 0.441236 H\n0.599642 0.859340 0.941236 H\n0.099642 0.140660 0.558764 H\n0.400358 0.140660 0.058764 H\n0.938657 0.629092 0.474669 H\n0.561343 0.629092 0.974669 H\n0.061343 0.370908 0.525331 H\n0.438657 0.370908 0.025331 H\n0.475023 0.261165 0.346921 C\n0.024977 0.261165 0.846921 C\n0.524977 0.738835 0.653079 C\n0.975023 0.738835 0.153079 C\n0.633067 0.496613 0.259190 C\n0.866933 0.496613 0.759190 C\n0.366933 0.503387 0.740810 C\n0.133067 0.503387 0.240810 C\n0.688450 0.849598 0.388943 C\n0.811550 0.849598 0.888943 C\n0.311550 0.150402 0.611057 C\n0.188450 0.150402 0.111057 C\n0.885181 0.742573 0.430454 C\n0.614819 0.742573 0.930454 C\n0.114819 0.257427 0.569546 C\n0.385181 0.257427 0.069546 C\n0.571297 0.371706 0.378941 S\n0.928703 0.371706 0.878941 S\n0.428703 0.628294 0.621059 S\n0.071297 0.628294 0.121059 S\n0.761292 0.653332 0.478659 S\n0.738708 0.653332 0.978659 S\n0.238708 0.346668 0.521341 S\n0.261292 0.346668 0.021341 S\n0.609920 0.223967 0.647897 Br\n0.890080 0.223967 0.147897 Br\n0.390080 0.776033 0.352103 Br\n0.109920 0.776033 0.852103 Br\n0.883076 0.241019 0.413905 Br\n0.616924 0.241019 0.913905 Br\n0.116924 0.758981 0.586095 Br\n0.383076 0.758981 0.086095 Br\n0.757760 0.955126 0.616236 O\n0.742240 0.955126 0.116236 O\n0.242240 0.044874 0.383764 O\n0.257760 0.044874 0.883764 O\n0.852541 0.239573 0.620531 O\n0.647459 0.239573 0.120531 O\n0.147459 0.760427 0.379469 O\n0.352541 0.760427 0.879469 O\n0.739942 0.506103 0.450150 O\n0.760058 0.506103 0.950150 O\n0.260058 0.493897 0.549850 O\n0.239942 0.493897 0.049850 O\n0.644045 0.210954 0.448046 O\n0.855955 0.210954 0.948046 O\n0.355955 0.789046 0.551954 O\n0.144045 0.789046 0.051954 O\n",
"nsites": 100,
"nelements": 6,
"elements": [
"Mo",
"H",
"C",
"S",
"Br",
"O"
],
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"density": 1.989252545245245,
"density_atomic": 0.06745039273787136,
"volume": 1482.5710561630729,
"volume_molar": 8.92825158691589,
"formula_full": "Mo4 H48 C16 S8 Br8 O16",
"formula_reduced": "MoH12C4S2(BrO2)2",
"formula_anonymous": "AB2C2D4E4F12",
"energy": -537.0475916600001,
"energy_per_atom": -5.370475916600001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -508.9755916600001,
"band_gap": 2.5453,
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"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.489000Z",
"spacegroup": 14
},
{
"id": "mp-1177231",
"created_at": "2022-09-04T14:42:43.358997Z",
"structure_string": "Li4 V1 Cr2 Ni3 P6 O24\n1.0\n8.393129 0.000000 0.000000\n3.872496 7.570713 0.000000\n3.989005 2.503213 7.225603\nLi V Cr Ni P O\n4 1 2 3 6 24\ndirect\n0.744420 0.149550 0.355917 Li\n0.284912 0.848579 0.647956 Li\n0.643261 0.287109 0.848592 Li\n0.856290 0.643212 0.301033 Li\n0.853101 0.849828 0.852796 V\n0.009836 0.996953 0.003174 Cr\n0.492578 0.501578 0.499163 Cr\n0.357404 0.355879 0.350274 Ni\n0.142738 0.147904 0.146357 Ni\n0.645001 0.648782 0.652487 Ni\n0.056770 0.743702 0.449184 P\n0.443156 0.047472 0.750777 P\n0.750373 0.441960 0.044034 P\n0.246959 0.549444 0.960299 P\n0.554245 0.959460 0.250291 P\n0.942148 0.245901 0.537842 P\n0.468993 0.897443 0.683297 O\n0.684380 0.467211 0.893988 O\n0.900920 0.672300 0.484901 O\n0.062102 0.906176 0.257904 O\n0.015459 0.811793 0.604684 O\n0.252402 0.590802 0.435118 O\n0.245450 0.074057 0.901140 O\n0.455693 0.236050 0.588620 O\n0.168517 0.401926 0.001337 O\n0.603499 0.427029 0.241442 O\n0.100099 0.760706 0.916583 O\n0.396946 0.019602 0.177990 O\n0.601295 0.991299 0.828083 O\n0.899861 0.240100 0.073446 O\n0.405671 0.563301 0.763987 O\n0.820228 0.602749 0.995081 O\n0.558851 0.761071 0.408189 O\n0.762197 0.916151 0.100530 O\n0.747365 0.411278 0.561350 O\n0.947909 0.181551 0.397716 O\n0.912892 0.099036 0.744977 O\n0.113958 0.295426 0.488581 O\n0.302983 0.529197 0.112598 O\n0.549138 0.103434 0.311284 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
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"V",
"Cr",
"Ni",
"P",
"O"
],
"chemical_system": "Cr-Li-Ni-O-P-V",
"density": 3.3585037649795573,
"density_atomic": 0.08712147392758515,
"volume": 459.12905506221995,
"volume_molar": 6.912349491476198,
"formula_full": "Li4 V1 Cr2 Ni3 P6 O24",
"formula_reduced": "Li4VCr2Ni3(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -300.55720721,
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"updated_at": "2021-11-28T01:35:56.105000Z",
"spacegroup": 1
},
{
"id": "mp-1198748",
"created_at": "2022-09-04T14:43:07.460632Z",
"structure_string": "Co4 H72 Br8 N24 Cl4 O12\n1.0\n7.666366 0.000000 0.000000\n0.000000 12.396326 0.000000\n0.000000 4.344701 13.333359\nCo H Br N Cl O\n4 72 8 24 4 12\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.137846 0.889794 0.168216 H\n0.637846 0.610206 0.831784 H\n0.862154 0.110206 0.831784 H\n0.362154 0.389794 0.168216 H\n0.294232 0.934283 0.084179 H\n0.794232 0.565717 0.915821 H\n0.705768 0.065717 0.915821 H\n0.205768 0.434283 0.084179 H\n0.176489 0.821405 0.087569 H\n0.676489 0.678595 0.912431 H\n0.823511 0.178595 0.912431 H\n0.323511 0.321405 0.087569 H\n0.875103 0.081567 0.130287 H\n0.375103 0.418433 0.869713 H\n0.124897 0.918433 0.869713 H\n0.624897 0.581567 0.130287 H\n0.988602 0.181610 0.046843 H\n0.488602 0.318390 0.953157 H\n0.011398 0.818390 0.953157 H\n0.511398 0.681610 0.046843 H\n0.089327 0.085641 0.139142 H\n0.589327 0.414359 0.860858 H\n0.910673 0.914359 0.860858 H\n0.410673 0.585641 0.139142 H\n0.211735 0.166205 0.943924 H\n0.711735 0.333795 0.056076 H\n0.788265 0.833795 0.056076 H\n0.288265 0.666205 0.943924 H\n0.163807 0.121228 0.846573 H\n0.663807 0.378772 0.153427 H\n0.836193 0.878772 0.153427 H\n0.336193 0.621228 0.846573 H\n0.307244 0.051374 0.931446 H\n0.807244 0.448626 0.068554 H\n0.692756 0.948626 0.068554 H\n0.192756 0.551374 0.931446 H\n0.684503 0.020063 0.342468 H\n0.184503 0.479937 0.657532 H\n0.315497 0.979937 0.657532 H\n0.815497 0.520063 0.342468 H\n0.618257 0.148349 0.342975 H\n0.118257 0.351651 0.657025 H\n0.381743 0.851651 0.657025 H\n0.881743 0.648349 0.342975 H\n0.486946 0.065565 0.305907 H\n0.986946 0.434435 0.694093 H\n0.513054 0.934435 0.694093 H\n0.013054 0.565565 0.305907 H\n0.431498 0.212842 0.432420 H\n0.931498 0.287158 0.567580 H\n0.568502 0.787158 0.567580 H\n0.068502 0.712842 0.432420 H\n0.413449 0.170034 0.555461 H\n0.913449 0.329966 0.444539 H\n0.586551 0.829966 0.444539 H\n0.086551 0.670034 0.555461 H\n0.254550 0.143621 0.487303 H\n0.754550 0.356379 0.512697 H\n0.745450 0.856379 0.512697 H\n0.245450 0.643621 0.487303 H\n0.807536 0.088420 0.493841 H\n0.307536 0.411580 0.506159 H\n0.192464 0.911580 0.506159 H\n0.692464 0.588420 0.493841 H\n0.785137 0.982520 0.598281 H\n0.285137 0.517480 0.401719 H\n0.214863 0.017480 0.401719 H\n0.714863 0.482520 0.598281 H\n0.695750 0.104452 0.590313 H\n0.195750 0.395548 0.409687 H\n0.304250 0.895548 0.409687 H\n0.804250 0.604452 0.590313 H\n0.584573 0.373099 0.317268 Br\n0.084573 0.126901 0.682732 Br\n0.415427 0.626901 0.682732 Br\n0.915427 0.873099 0.317268 Br\n0.017409 0.366061 0.918248 Br\n0.517409 0.133939 0.081752 Br\n0.982591 0.633939 0.081752 Br\n0.482591 0.866061 0.918248 Br\n0.170027 0.901470 0.094144 N\n0.670027 0.598530 0.905856 N\n0.829973 0.098530 0.905856 N\n0.329973 0.401470 0.094144 N\n0.988153 0.096594 0.088974 N\n0.488153 0.403406 0.911026 N\n0.011847 0.903406 0.911026 N\n0.511847 0.596594 0.088974 N\n0.191109 0.095171 0.922885 N\n0.691109 0.404829 0.077115 N\n0.808891 0.904829 0.077115 N\n0.308891 0.595171 0.922885 N\n0.580721 0.064831 0.358425 N\n0.080721 0.435169 0.641575 N\n0.419279 0.935169 0.641575 N\n0.919279 0.564831 0.358425 N\n0.388265 0.146420 0.492875 N\n0.888265 0.353580 0.507125 N\n0.611735 0.853580 0.507125 N\n0.111735 0.646420 0.492875 N\n0.719444 0.049627 0.549659 N\n0.219444 0.450373 0.450341 N\n0.280556 0.950373 0.450341 N\n0.780556 0.549627 0.549659 N\n0.028380 0.229264 0.294999 Cl\n0.528380 0.270736 0.705001 Cl\n0.971620 0.770736 0.705001 Cl\n0.471620 0.729264 0.294999 Cl\n0.080069 0.346708 0.293212 O\n0.580069 0.153292 0.706788 O\n0.919931 0.653292 0.706788 O\n0.419931 0.846708 0.293212 O\n0.182156 0.174988 0.261396 O\n0.682156 0.325012 0.738604 O\n0.817844 0.825012 0.738604 O\n0.317844 0.674988 0.261396 O\n0.996218 0.161977 0.404379 O\n0.496218 0.338023 0.595621 O\n0.003782 0.838023 0.595621 O\n0.503782 0.661977 0.404379 O\n",
"nsites": 124,
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],
"chemical_system": "Br-Cl-Co-H-N-O",
"density": 2.1196874542649966,
"density_atomic": 0.09785872986331462,
"volume": 1267.1327348433658,
"volume_molar": 6.15391265389557,
"formula_full": "Co4 H72 Br8 N24 Cl4 O12",
"formula_reduced": "CoH18Br2N6ClO3",
"formula_anonymous": "ABC2D3E6F18",
"energy": -624.38887261,
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"updated_at": "2021-11-28T01:35:59.050000Z",
"spacegroup": 14
},
{
"id": "mp-1214747",
"created_at": "2022-09-04T14:43:07.390326Z",
"structure_string": "Ba2 Ca2 Nd1 Ti2 Cu2 O12\n1.0\n-1.974334 1.974334 17.830569\n1.974334 -1.974334 17.830569\n1.974334 1.974334 -17.830569\nBa Ca Nd Ti Cu O\n2 2 1 2 2 12\ndirect\n0.392313 0.392313 0.000000 Ba\n0.607687 0.607687 0.000000 Ba\n0.286250 0.286250 0.000000 Ca\n0.713750 0.713750 0.000000 Ca\n0.500000 0.500000 0.000000 Nd\n0.168677 0.168677 0.000000 Ti\n0.831323 0.831323 0.000000 Ti\n0.052406 0.052406 0.000000 Cu\n0.947594 0.947594 0.000000 Cu\n0.222647 0.222647 0.000000 O\n0.777353 0.777353 0.000000 O\n0.111149 0.111149 0.000000 O\n0.888851 0.888851 0.000000 O\n0.542158 0.042158 0.500000 O\n0.457842 0.957842 0.500000 O\n0.042158 0.542158 0.500000 O\n0.957842 0.457842 0.500000 O\n0.668451 0.168451 0.500000 O\n0.331549 0.831549 0.500000 O\n0.168451 0.668451 0.500000 O\n0.831549 0.331549 0.500000 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 5.458426360083527,
"density_atomic": 0.07553580325330661,
"volume": 278.0138569464503,
"volume_molar": 7.972564665533465,
"formula_full": "Ba2 Ca2 Nd1 Ti2 Cu2 O12",
"formula_reduced": "Ba2Ca2NdTi2(CuO6)2",
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{
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"created_at": "2022-09-04T14:47:24.898070Z",
"structure_string": "Na4 Cu1 P6 H22 N6 O22\n1.0\n9.217653 0.000000 0.000000\n4.599957 8.197196 0.000000\n3.059524 2.571260 8.908260\nNa Cu P H N O\n4 1 6 22 6 22\ndirect\n0.944523 0.106905 0.112761 Na\n0.055477 0.893095 0.887239 Na\n0.337149 0.203765 0.400993 Na\n0.662851 0.796235 0.599007 Na\n0.000000 0.500000 0.500000 Cu\n0.924942 0.414462 0.262294 P\n0.075058 0.585538 0.737706 P\n0.560057 0.652948 0.240780 P\n0.439943 0.347052 0.759220 P\n0.184886 0.229582 0.786385 P\n0.815114 0.770418 0.213615 P\n0.679759 0.419882 0.432104 H\n0.320241 0.580118 0.567896 H\n0.527571 0.932172 0.182954 H\n0.472429 0.067828 0.817046 H\n0.968095 0.617329 0.037435 H\n0.031905 0.382671 0.962565 H\n0.701494 0.430577 0.667220 H\n0.298506 0.569423 0.332780 H\n0.767416 0.441533 0.790640 H\n0.232584 0.558467 0.209360 H\n0.239140 0.179741 0.173982 H\n0.760860 0.820259 0.826018 H\n0.389642 0.224584 0.075491 H\n0.610358 0.775416 0.924509 H\n0.600514 0.173398 0.536879 H\n0.399486 0.826602 0.463121 H\n0.723917 0.082132 0.416692 H\n0.276083 0.917868 0.583308 H\n0.618422 0.322811 0.995966 H\n0.381578 0.677189 0.004034 H\n0.650389 0.434675 0.059460 H\n0.349611 0.565325 0.940540 H\n0.716977 0.473715 0.321219 N\n0.283023 0.526285 0.678781 N\n0.619198 0.808426 0.207586 N\n0.380802 0.191574 0.792414 N\n0.936562 0.596013 0.152614 N\n0.063438 0.403987 0.847386 N\n0.008115 0.348515 0.400595 O\n0.991885 0.651485 0.599405 O\n0.003067 0.288474 0.170146 O\n0.996933 0.711526 0.829854 O\n0.400987 0.678506 0.356861 O\n0.599013 0.321494 0.643139 O\n0.552900 0.642330 0.090982 O\n0.447100 0.357670 0.909018 O\n0.141920 0.084302 0.890665 O\n0.858080 0.915698 0.109335 O\n0.164874 0.283760 0.621640 O\n0.835126 0.716240 0.378360 O\n0.748491 0.495529 0.685714 O\n0.251509 0.504471 0.314286 O\n0.357595 0.151287 0.173471 O\n0.642405 0.848713 0.826529 O\n0.612354 0.103950 0.476030 O\n0.387646 0.896050 0.523970 O\n0.706622 0.329899 0.026353 O\n0.293378 0.670101 0.973647 O\n0.992791 0.984986 0.447022 O\n0.007209 0.015014 0.552978 O\n",
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},
{
"id": "mp-1223691",
"created_at": "2022-09-04T14:44:02.474856Z",
"structure_string": "La3 Zn1 Cu1 Rh2 Pb1 O12\n1.0\n5.592856 0.000000 0.000000\n-0.063883 5.743900 0.000000\n-0.036983 -0.072996 7.939814\nLa Zn Cu Rh Pb O\n3 1 1 2 1 12\ndirect\n0.513145 0.051977 0.249206 La\n0.013660 0.445686 0.749854 La\n0.489832 0.944128 0.750915 La\n0.002955 0.997611 0.499024 Zn\n0.498363 0.504416 0.002846 Cu\n0.498547 0.501304 0.498937 Rh\n0.002024 0.003937 0.001327 Rh\n0.991030 0.554088 0.253165 Pb\n0.085108 0.954001 0.243970 O\n0.394538 0.470488 0.256158 O\n0.908094 0.033017 0.751350 O\n0.595527 0.523450 0.747113 O\n0.809574 0.296799 0.055760 O\n0.687737 0.797226 0.454365 O\n0.204740 0.693194 0.547338 O\n0.301926 0.201687 0.953928 O\n0.194528 0.714429 0.947436 O\n0.308883 0.200575 0.546810 O\n0.796532 0.310170 0.446129 O\n0.703259 0.801815 0.044368 O\n",
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"elements": [
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],
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"density_atomic": 0.07841139114989792,
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"volume_molar": 7.68018609501209,
"formula_full": "La3 Zn1 Cu1 Rh2 Pb1 O12",
"formula_reduced": "La3ZnCuRh2PbO12",
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},
{
"id": "mp-1221128",
"created_at": "2022-09-04T14:47:29.464092Z",
"structure_string": "Na1 Ca3 Mg1 Fe1 Si4 O14\n1.0\n5.084402 0.000000 0.000000\n0.097017 7.887902 0.000000\n0.106581 0.059583 7.933427\nNa Ca Mg Fe Si O\n1 3 1 1 4 14\ndirect\n0.503351 0.822625 0.333399 Na\n0.496140 0.349370 0.180246 Ca\n0.513023 0.165370 0.652629 Ca\n0.491315 0.663512 0.831940 Ca\n0.999969 0.500531 0.500153 Mg\n0.003676 0.001109 0.000717 Fe\n0.939813 0.633841 0.134164 Si\n0.062836 0.144932 0.363668 Si\n0.935412 0.356923 0.855034 Si\n0.060459 0.862488 0.645822 Si\n0.257213 0.625747 0.122015 O\n0.747298 0.162748 0.365637 O\n0.251760 0.349651 0.850896 O\n0.745433 0.870243 0.666593 O\n0.794809 0.576123 0.308307 O\n0.197971 0.093858 0.179329 O\n0.782077 0.410172 0.682778 O\n0.219838 0.928020 0.816913 O\n0.198148 0.680178 0.604462 O\n0.787726 0.180136 0.918810 O\n0.224608 0.313296 0.421340 O\n0.801344 0.815151 0.073597 O\n0.175163 0.996067 0.497500 O\n0.810620 0.497910 0.994051 O\n",
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"elements": [
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],
"chemical_system": "Ca-Fe-Mg-Na-O-Si",
"density": 2.9211099593353347,
"density_atomic": 0.07543085400185617,
"volume": 318.17218984965245,
"volume_molar": 7.9836571383002095,
"formula_full": "Na1 Ca3 Mg1 Fe1 Si4 O14",
"formula_reduced": "NaCa3MgFe(Si2O7)2",
"formula_anonymous": "ABCD3E4F14",
"energy": -183.28289653,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:13.487000Z",
"spacegroup": 1
},
{
"id": "mp-1234736",
"created_at": "2022-09-04T14:43:08.173656Z",
"structure_string": "Ba2 Mg1 Fe2 B2 P4 O18\n1.0\n5.288863 -0.008926 0.946859\n0.326546 8.284922 0.093517\n-0.070506 -0.028181 8.286156\nBa Mg Fe B P O\n2 1 2 2 4 18\ndirect\n0.259995 0.697376 0.897947 Ba\n0.702751 0.322299 0.132559 Ba\n0.242942 0.216512 0.817393 Mg\n0.720787 0.802812 0.215486 Fe\n0.502831 0.021428 0.512213 Fe\n0.864495 0.747511 0.560211 B\n0.096906 0.265806 0.473097 B\n0.776877 0.438491 0.716959 P\n0.180706 0.573862 0.314001 P\n0.764027 0.951703 0.828698 P\n0.205734 0.070165 0.201622 P\n0.528433 0.386752 0.820921 O\n0.428092 0.624571 0.208614 O\n0.965931 0.579159 0.211256 O\n0.991944 0.432342 0.819516 O\n0.845738 0.333153 0.558554 O\n0.110530 0.678177 0.472874 O\n0.717174 0.616075 0.662470 O\n0.240142 0.396921 0.369187 O\n0.900240 0.095576 0.877459 O\n0.088450 0.918918 0.151161 O\n0.507140 0.998576 0.773437 O\n0.467542 0.036406 0.256534 O\n0.714495 0.821551 0.965367 O\n0.241404 0.201919 0.066661 O\n0.946265 0.862292 0.681729 O\n0.015253 0.149115 0.352026 O\n0.708042 0.823118 0.459633 O\n0.252636 0.195224 0.575541 O\n",
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"elements": [
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],
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"density": 3.854529268674842,
"density_atomic": 0.07974398294543608,
"volume": 363.6638016920088,
"volume_molar": 7.551843458986218,
"formula_full": "Ba2 Mg1 Fe2 B2 P4 O18",
"formula_reduced": "Ba2MgFe2B2(P2O9)2",
"formula_anonymous": "AB2C2D2E4F18",
"energy": -228.78973627,
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"updated_at": "2021-11-28T01:36:02.608000Z",
"spacegroup": 1
}
]
}