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{
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{
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"formula_full": "Mg1 Zn1 H20 Pt1 C4 N4 O12",
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},
{
"id": "mp-606304",
"created_at": "2022-09-04T14:48:19.086824Z",
"structure_string": "Mg2 H32 C8 S8 N4 O32 F24\n1.0\n16.269857 0.000000 0.000000\n0.000000 7.435842 0.000000\n0.000000 5.504888 13.615613\nMg H C S N O F\n2 32 8 8 4 32 24\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.033290 0.991545 0.748861 H\n0.227494 0.490351 0.303491 H\n0.164098 0.496445 0.624867 H\n0.466710 0.991545 0.248861 H\n0.599390 0.891964 0.661090 H\n0.835902 0.503555 0.375133 H\n0.138393 0.904037 0.863399 H\n0.772506 0.509649 0.696509 H\n0.400610 0.108036 0.338910 H\n0.310854 0.408095 0.354499 H\n0.810854 0.591905 0.145501 H\n0.839091 0.768867 0.788935 H\n0.533290 0.008455 0.751139 H\n0.861607 0.095963 0.136601 H\n0.727494 0.509649 0.196509 H\n0.099390 0.108036 0.838910 H\n0.787404 0.941527 0.400484 H\n0.339091 0.231133 0.711065 H\n0.212596 0.058473 0.599516 H\n0.272506 0.490351 0.803491 H\n0.966710 0.008455 0.251139 H\n0.664098 0.503555 0.875133 H\n0.287404 0.058473 0.099516 H\n0.689146 0.591905 0.645501 H\n0.335902 0.496445 0.124867 H\n0.160909 0.231133 0.211065 H\n0.638393 0.095963 0.636601 H\n0.900610 0.891964 0.161090 H\n0.660909 0.768867 0.288935 H\n0.712596 0.941527 0.900484 H\n0.189146 0.408095 0.854499 H\n0.361607 0.904037 0.363399 H\n0.887790 0.460540 0.426207 C\n0.641491 0.863304 0.151352 C\n0.858509 0.863304 0.651352 C\n0.358509 0.136696 0.848648 C\n0.387790 0.539460 0.073793 C\n0.112210 0.539460 0.573793 C\n0.141491 0.136696 0.348648 C\n0.612210 0.460540 0.926207 C\n0.650219 0.280895 0.418540 S\n0.748032 0.995984 0.313837 S\n0.349781 0.719105 0.581460 S\n0.849781 0.280895 0.918540 S\n0.248032 0.004016 0.186163 S\n0.251968 0.004016 0.686163 S\n0.150219 0.719105 0.081460 S\n0.751968 0.995984 0.813837 S\n0.801613 0.780423 0.848301 N\n0.198387 0.219577 0.151699 N\n0.698387 0.780423 0.348301 N\n0.301613 0.219577 0.651699 N\n0.248277 0.382302 0.857620 O\n0.028919 0.391544 0.789143 O\n0.585659 0.028391 0.647981 O\n0.751723 0.617698 0.142380 O\n0.272370 0.730786 0.637720 O\n0.596729 0.446538 0.360419 O\n0.096729 0.553462 0.139581 O\n0.069883 0.311212 0.869062 O\n0.695509 0.661919 0.433777 O\n0.772370 0.269214 0.862280 O\n0.727630 0.269214 0.362280 O\n0.227630 0.730786 0.137720 O\n0.748277 0.617698 0.642380 O\n0.403271 0.553462 0.639581 O\n0.085659 0.971609 0.852019 O\n0.971081 0.608456 0.210857 O\n0.898114 0.088724 0.933973 O\n0.304491 0.338081 0.566223 O\n0.601886 0.088724 0.433973 O\n0.251723 0.382302 0.357620 O\n0.398114 0.911276 0.566027 O\n0.430117 0.311212 0.369062 O\n0.804491 0.661919 0.933777 O\n0.471081 0.391544 0.289143 O\n0.101886 0.911276 0.066027 O\n0.914341 0.028391 0.147981 O\n0.903271 0.446538 0.860419 O\n0.569883 0.688788 0.630938 O\n0.930117 0.688788 0.130938 O\n0.528919 0.608456 0.710857 O\n0.414341 0.971609 0.352019 O\n0.195509 0.338081 0.066223 O\n0.555575 0.604539 0.904697 F\n0.993619 0.004168 0.698163 F\n0.575947 0.299900 0.921395 F\n0.137963 0.579950 0.480468 F\n0.679369 0.029235 0.099941 F\n0.075947 0.700100 0.578605 F\n0.320631 0.970765 0.900059 F\n0.493619 0.995832 0.801837 F\n0.637963 0.420050 0.019532 F\n0.444425 0.395461 0.095303 F\n0.006381 0.995832 0.301837 F\n0.055575 0.395461 0.595303 F\n0.900945 0.817533 0.587608 F\n0.099055 0.182467 0.412392 F\n0.424053 0.700100 0.078605 F\n0.179369 0.970765 0.400059 F\n0.820631 0.029235 0.599941 F\n0.506381 0.004168 0.198163 F\n0.944425 0.604539 0.404697 F\n0.362037 0.579950 0.980468 F\n0.400945 0.182467 0.912392 F\n0.862037 0.420050 0.519532 F\n0.599055 0.817533 0.087608 F\n0.924053 0.299900 0.421395 F\n",
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"formula_full": "Mg2 H32 C8 S8 N4 O32 F24",
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},
{
"id": "mp-1182733",
"created_at": "2022-09-04T14:45:54.952542Z",
"structure_string": "Mg2 H32 C8 S8 N4 O32 F24\n1.0\n14.306928 0.000000 0.000000\n0.000000 7.111001 0.000000\n0.000000 5.227546 17.151587\nMg H C S N O F\n2 32 8 8 4 32 24\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.036899 0.108814 0.246671 H\n0.215526 0.416119 0.670997 H\n0.189421 0.572482 0.369141 H\n0.463101 0.108814 0.746671 H\n0.629766 0.055907 0.291548 H\n0.810579 0.427518 0.630859 H\n0.167768 0.158544 0.211987 H\n0.784474 0.583881 0.329003 H\n0.370234 0.944093 0.708452 H\n0.308133 0.489601 0.697168 H\n0.808133 0.510399 0.802832 H\n0.877141 0.185443 0.201050 H\n0.536899 0.891186 0.253329 H\n0.832232 0.841456 0.788013 H\n0.715526 0.583881 0.829003 H\n0.129766 0.944093 0.208452 H\n0.755488 0.044588 0.585043 H\n0.377141 0.814557 0.298950 H\n0.244512 0.955412 0.414957 H\n0.284474 0.416119 0.170997 H\n0.963101 0.891186 0.753329 H\n0.689421 0.427518 0.130859 H\n0.255488 0.955412 0.914957 H\n0.691867 0.510399 0.302832 H\n0.310579 0.572482 0.869141 H\n0.122859 0.814557 0.798950 H\n0.667768 0.841456 0.288013 H\n0.870234 0.055907 0.791548 H\n0.622859 0.185443 0.701050 H\n0.744512 0.044588 0.085043 H\n0.191867 0.489601 0.197168 H\n0.332232 0.158544 0.711987 H\n0.860851 0.499190 0.584912 C\n0.655623 0.152469 0.893590 C\n0.844377 0.152469 0.393590 C\n0.344377 0.847531 0.106410 C\n0.360851 0.500810 0.915088 C\n0.139149 0.500810 0.415088 C\n0.155623 0.847531 0.606410 C\n0.639149 0.499190 0.084912 C\n0.646688 0.189383 0.423431 S\n0.679693 0.999643 0.634469 S\n0.353312 0.810617 0.576569 S\n0.853312 0.189383 0.923431 S\n0.179693 0.000357 0.865531 S\n0.320307 0.000357 0.365531 S\n0.146688 0.810617 0.076569 S\n0.820307 0.999643 0.134469 S\n0.817844 0.177672 0.167443 N\n0.182156 0.822328 0.832557 N\n0.682156 0.177672 0.667443 N\n0.317844 0.822328 0.332557 N\n0.228224 0.369642 0.201382 O\n0.950387 0.551861 0.258266 O\n0.623433 0.951992 0.265861 O\n0.771776 0.630358 0.798618 O\n0.398961 0.029868 0.418757 O\n0.548420 0.727970 0.478356 O\n0.048420 0.272030 0.021644 O\n0.132792 0.736161 0.165140 O\n0.605479 0.607557 0.519982 O\n0.898961 0.970132 0.081243 O\n0.601039 0.970132 0.581243 O\n0.101039 0.029868 0.918757 O\n0.728224 0.630358 0.298618 O\n0.451580 0.272030 0.521644 O\n0.123433 0.048008 0.234139 O\n0.049613 0.448139 0.741734 O\n0.950767 0.719539 0.265139 O\n0.394521 0.392443 0.480018 O\n0.549233 0.719539 0.765139 O\n0.271776 0.369642 0.701382 O\n0.450767 0.280461 0.234861 O\n0.367208 0.736161 0.665140 O\n0.894521 0.607557 0.019982 O\n0.549613 0.551861 0.758266 O\n0.049233 0.280461 0.734861 O\n0.876567 0.951992 0.765861 O\n0.951580 0.727970 0.978356 O\n0.632792 0.263839 0.334860 O\n0.867208 0.263839 0.834860 O\n0.450387 0.448139 0.241734 O\n0.376567 0.048008 0.734139 O\n0.105479 0.392443 0.980018 O\n0.562270 0.385405 0.088185 F\n0.972262 0.159868 0.259280 F\n0.611343 0.676383 0.091907 F\n0.178667 0.469381 0.487019 F\n0.663487 0.977324 0.881137 F\n0.111343 0.323617 0.408093 F\n0.336513 0.022676 0.118863 F\n0.472262 0.840132 0.240720 F\n0.678667 0.530619 0.012981 F\n0.437730 0.614595 0.911815 F\n0.027738 0.840132 0.740720 F\n0.062270 0.614595 0.411815 F\n0.901513 0.121683 0.454497 F\n0.098487 0.878317 0.545503 F\n0.388657 0.323617 0.908093 F\n0.163487 0.022676 0.618863 F\n0.836513 0.977324 0.381137 F\n0.527738 0.159868 0.759280 F\n0.937730 0.385405 0.588185 F\n0.321333 0.469381 0.987019 F\n0.401513 0.878317 0.045503 F\n0.821333 0.530619 0.512981 F\n0.598487 0.121683 0.954497 F\n0.888657 0.676383 0.591907 F\n",
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{
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"volume": 1250.1003929677415,
"volume_molar": 11.762938329036022,
"formula_full": "K8 U4 C8 Se4 S4 N4 O32",
"formula_reduced": "K2UC2SeSNO8",
"formula_anonymous": "ABCDE2F2G8",
"energy": -469.70966496,
"energy_per_atom": -7.339213515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -444.26966496,
"band_gap": 1.4163,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006066,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.493000Z",
"spacegroup": 14
},
{
"id": "mp-1223701",
"created_at": "2022-09-04T14:41:51.457790Z",
"structure_string": "K1 Rb1 Mn2 Ga4 P6 H8 O28\n1.0\n6.530511 5.177933 -2.167640\n6.530511 -5.177933 -2.167640\n-0.004582 0.000000 -8.980993\nK Rb Mn Ga P H O\n1 1 2 4 6 8 28\ndirect\n0.360376 0.639624 0.250000 K\n0.639363 0.360637 0.750000 Rb\n0.717448 0.282552 0.250000 Mn\n0.282451 0.717549 0.750000 Mn\n0.754911 0.904034 0.071531 Ga\n0.095966 0.245089 0.428469 Ga\n0.245181 0.095799 0.928705 Ga\n0.904201 0.754819 0.571295 Ga\n0.000400 0.999600 0.750000 P\n0.000556 0.999444 0.250000 P\n0.836493 0.583249 0.324588 P\n0.416751 0.163507 0.175412 P\n0.162588 0.417045 0.675194 P\n0.582955 0.837412 0.824806 P\n0.466535 0.219535 0.503549 H\n0.780465 0.533465 0.996451 H\n0.533205 0.780155 0.495894 H\n0.219845 0.466795 0.004106 H\n0.620589 0.077979 0.548575 H\n0.922021 0.379411 0.951425 H\n0.379224 0.921557 0.451108 H\n0.078443 0.620776 0.048892 H\n0.774269 0.680206 0.460961 O\n0.319794 0.225731 0.039039 O\n0.225444 0.320385 0.538609 O\n0.679615 0.774556 0.961391 O\n0.700035 0.502139 0.323150 O\n0.497861 0.299965 0.176850 O\n0.298062 0.499376 0.676273 O\n0.500624 0.701938 0.823727 O\n0.587447 0.192667 0.492014 O\n0.807333 0.412553 0.007986 O\n0.412387 0.806364 0.506549 O\n0.193636 0.587613 0.993451 O\n0.005486 0.461591 0.338860 O\n0.538409 0.994514 0.161140 O\n0.993164 0.538001 0.661361 O\n0.461999 0.006836 0.838639 O\n0.849778 0.031504 0.884069 O\n0.968496 0.150222 0.615931 O\n0.151643 0.967026 0.116230 O\n0.032974 0.848357 0.383770 O\n0.881076 0.702880 0.163982 O\n0.297120 0.118924 0.336018 O\n0.118962 0.296970 0.835809 O\n0.703030 0.881038 0.664191 O\n0.024801 0.834173 0.696847 O\n0.165827 0.975199 0.803153 O\n0.975737 0.164978 0.303191 O\n0.835022 0.024263 0.196809 O\n",
"nsites": 50,
"nelements": 7,
"elements": [
"K",
"Rb",
"Mn",
"Ga",
"P",
"H",
"O"
],
"chemical_system": "Ga-H-K-Mn-O-P-Rb",
"density": 3.157792733735995,
"density_atomic": 0.08230733116293733,
"volume": 607.4793009752551,
"volume_molar": 7.316651718518784,
"formula_full": "K1 Rb1 Mn2 Ga4 P6 H8 O28",
"formula_reduced": "KRbMn2Ga4P6(H2O7)4",
"formula_anonymous": "ABC2D4E6F8G28",
"energy": -344.95148328,
"energy_per_atom": -6.8990296656,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.37948328,
"band_gap": 3.3545,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0014863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.145000Z",
"spacegroup": 5
}
]
}