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{
"id": "mp-1234981",
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"structure_string": "Ba4 Mg1 Mn4 P8 O28\n1.0\n5.672596 0.043097 0.240855\n0.067991 8.932251 0.209229\n0.602711 0.313424 13.887050\nBa Mg Mn P O\n4 1 4 8 28\ndirect\n0.837064 0.385554 0.243748 Ba\n0.789840 0.881647 0.308360 Ba\n0.205195 0.639725 0.749832 Ba\n0.263866 0.136494 0.719389 Ba\n0.363074 0.716351 0.155824 Mg\n0.718444 0.848989 0.617010 Mn\n0.358345 0.182934 0.404357 Mn\n0.801354 0.306278 0.889052 Mn\n0.082186 0.603768 0.030791 Mn\n0.263336 0.262418 0.008128 P\n0.246762 0.825650 0.489728 P\n0.637028 0.667148 0.951877 P\n0.827608 0.205500 0.526598 P\n0.281230 0.576835 0.354968 P\n0.715021 0.934026 0.817526 P\n0.739967 0.442360 0.670155 P\n0.312481 0.081897 0.192043 P\n0.324771 0.658058 0.454444 O\n0.303283 0.112860 0.076910 O\n0.785432 0.375750 0.563062 O\n0.709973 0.840394 0.919783 O\n0.492530 0.623493 0.281520 O\n0.062067 0.107181 0.240008 O\n0.488426 0.402250 0.708906 O\n0.948545 0.899397 0.756905 O\n0.092545 0.365858 0.068027 O\n0.369964 0.938563 0.415643 O\n0.842488 0.568630 0.905894 O\n0.685969 0.098082 0.598425 O\n0.649346 0.661723 0.061855 O\n0.731608 0.210189 0.425799 O\n0.143506 0.215688 0.918725 O\n0.347324 0.826873 0.588468 O\n0.511634 0.878901 0.761726 O\n0.925756 0.371153 0.734774 O\n0.485995 0.182924 0.238202 O\n0.044871 0.632466 0.321873 O\n0.779073 0.611573 0.655236 O\n0.683515 0.098530 0.839492 O\n0.395097 0.637404 0.917397 O\n0.401759 0.919609 0.199803 O\n0.976288 0.839737 0.494878 O\n0.509194 0.326192 0.985171 O\n0.095130 0.176067 0.524550 O\n0.283014 0.408597 0.376402 O\n",
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{
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"structure_string": "Ba16 In16 S40\n1.0\n11.994049 0.000000 0.000000\n0.000000 12.924860 0.000000\n0.000000 0.000000 13.398993\nBa In S\n16 16 40\ndirect\n0.751553 0.253730 0.691155 Ba\n0.251553 0.746270 0.808845 Ba\n0.748447 0.753730 0.308845 Ba\n0.248447 0.246270 0.191155 Ba\n0.248447 0.746270 0.308845 Ba\n0.748447 0.253730 0.191155 Ba\n0.251553 0.246270 0.691155 Ba\n0.751553 0.753730 0.808845 Ba\n0.505251 0.474398 0.805979 Ba\n0.005251 0.525602 0.694021 Ba\n0.994749 0.974398 0.194021 Ba\n0.494749 0.025602 0.305979 Ba\n0.494749 0.525602 0.194021 Ba\n0.994749 0.474398 0.305979 Ba\n0.005251 0.025602 0.805979 Ba\n0.505251 0.974398 0.694021 Ba\n0.557434 0.299114 0.449958 In\n0.057434 0.700886 0.050042 In\n0.942566 0.799114 0.550042 In\n0.442566 0.200886 0.949958 In\n0.442566 0.700886 0.550042 In\n0.942566 0.299114 0.949958 In\n0.057434 0.200886 0.449958 In\n0.557434 0.799114 0.050042 In\n0.774695 0.534659 0.027731 In\n0.274695 0.465341 0.472269 In\n0.725305 0.034659 0.972269 In\n0.225305 0.965341 0.527731 In\n0.225305 0.465341 0.972269 In\n0.725305 0.534659 0.527731 In\n0.274695 0.965341 0.027731 In\n0.774695 0.034659 0.472269 In\n0.757157 0.356410 0.459590 S\n0.257157 0.643590 0.040410 S\n0.742843 0.856410 0.540410 S\n0.242843 0.143590 0.959590 S\n0.242843 0.643590 0.540410 S\n0.742843 0.356410 0.959590 S\n0.257157 0.143590 0.459590 S\n0.757157 0.856410 0.040410 S\n0.241601 0.487811 0.791051 S\n0.741601 0.512189 0.708949 S\n0.258399 0.987811 0.208949 S\n0.758399 0.012189 0.291051 S\n0.758399 0.512189 0.208949 S\n0.258399 0.487811 0.291051 S\n0.741601 0.012189 0.791051 S\n0.241601 0.987811 0.708949 S\n0.430885 0.388942 0.569978 S\n0.001987 0.221861 0.276503 S\n0.930885 0.611058 0.930022 S\n0.569115 0.111058 0.069978 S\n0.569115 0.611058 0.430022 S\n0.069115 0.388942 0.069978 S\n0.930885 0.111058 0.569978 S\n0.430885 0.888942 0.930022 S\n0.905955 0.121494 0.025211 S\n0.405955 0.878506 0.474789 S\n0.594045 0.621494 0.974789 S\n0.094045 0.378506 0.525211 S\n0.094045 0.878506 0.974789 S\n0.594045 0.121494 0.525211 S\n0.405955 0.378506 0.025211 S\n0.905955 0.621494 0.474789 S\n0.001987 0.721861 0.223497 S\n0.501987 0.278139 0.276503 S\n0.498013 0.221861 0.776503 S\n0.998013 0.778139 0.723497 S\n0.998013 0.278139 0.776503 S\n0.498013 0.721861 0.723497 S\n0.501987 0.778139 0.223497 S\n0.069115 0.888942 0.430022 S\n",
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{
"id": "mp-1225639",
"created_at": "2022-09-04T14:41:49.018174Z",
"structure_string": "Fe3 P6 H18 N3 O24\n1.0\n0.159429 7.199712 -0.453134\n-4.771095 3.540571 6.534103\n5.035414 3.621749 7.375461\nFe P H N O\n3 6 18 3 24\ndirect\n0.500000 0.500000 0.500000 Fe\n0.296737 0.279529 0.050591 Fe\n0.703263 0.720471 0.949409 Fe\n0.956398 0.560851 0.219245 P\n0.043602 0.439149 0.780755 P\n0.409610 0.874105 0.235669 P\n0.590390 0.125895 0.764331 P\n0.589851 0.343520 0.221118 P\n0.410149 0.656480 0.778882 P\n0.801781 0.784820 0.431377 H\n0.198219 0.215180 0.568623 H\n0.153600 0.203006 0.413333 H\n0.846400 0.796994 0.586667 H\n0.964707 0.205923 0.573312 H\n0.035293 0.794077 0.426688 H\n0.105902 0.739470 0.742348 H\n0.894098 0.260530 0.257652 H\n0.161502 0.029267 0.587852 H\n0.838498 0.970733 0.412148 H\n0.424880 0.960525 0.770758 H\n0.575120 0.039475 0.229242 H\n0.764940 0.460735 0.708216 H\n0.235060 0.539265 0.291784 H\n0.041777 0.126545 0.974600 H\n0.958223 0.873455 0.025400 H\n0.886852 0.070927 0.939760 H\n0.113148 0.929073 0.060240 H\n0.120093 0.163183 0.535373 N\n0.879907 0.836817 0.464627 N\n0.000000 0.000000 0.000000 N\n0.515881 0.759033 0.810633 O\n0.484119 0.240967 0.189367 O\n0.237292 0.447069 0.650884 O\n0.762708 0.552931 0.349116 O\n0.329982 0.734956 0.391055 O\n0.670018 0.265044 0.608945 O\n0.670416 0.483796 0.073195 O\n0.329584 0.516204 0.926805 O\n0.914386 0.706059 0.059313 O\n0.085614 0.293941 0.940687 O\n0.057465 0.379164 0.208602 O\n0.942535 0.620836 0.791398 O\n0.220593 0.796710 0.712514 O\n0.779407 0.203290 0.287486 O\n0.244668 0.044218 0.203360 O\n0.755332 0.955782 0.796640 O\n0.443552 0.412665 0.352289 O\n0.556448 0.587335 0.647711 O\n0.892622 0.376855 0.741399 O\n0.107378 0.623145 0.258601 O\n0.475837 0.813304 0.095536 O\n0.524163 0.186696 0.904464 O\n0.406253 0.089128 0.737363 O\n0.593747 0.910872 0.262637 O\n",
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{
"id": "mp-769604",
"created_at": "2022-09-04T14:42:54.196098Z",
"structure_string": "K8 Mn4 P4 C4 O28\n1.0\n0.105643 0.000022 5.415909\n9.547073 0.000340 -0.051022\n0.000525 14.533430 0.000058\nK Mn P C O\n8 4 4 4 28\ndirect\n0.250758 0.245612 0.236240 K\n0.250788 0.245622 0.736264 K\n0.250778 0.245588 0.013754 K\n0.250801 0.245627 0.513772 K\n0.749242 0.754401 0.263760 K\n0.749234 0.754374 0.763747 K\n0.749220 0.754406 0.486250 K\n0.749187 0.754374 0.986225 K\n0.779430 0.361960 0.875016 Mn\n0.220597 0.638019 0.624968 Mn\n0.779456 0.361986 0.375028 Mn\n0.220564 0.638010 0.124975 Mn\n0.722734 0.425806 0.124962 P\n0.722709 0.425809 0.625026 P\n0.277264 0.574195 0.375035 P\n0.277289 0.574183 0.874977 P\n0.729250 0.106668 0.374994 C\n0.729249 0.106646 0.875003 C\n0.270739 0.893325 0.125003 C\n0.270748 0.893368 0.625000 C\n0.297763 0.022180 0.125013 O\n0.297771 0.022225 0.625020 O\n0.702232 0.977811 0.374990 O\n0.702229 0.977795 0.874984 O\n0.943907 0.170588 0.374989 O\n0.943912 0.170563 0.875012 O\n0.056087 0.829399 0.125008 O\n0.056082 0.829463 0.624987 O\n0.544884 0.199714 0.375009 O\n0.544907 0.199704 0.875020 O\n0.455099 0.800276 0.124991 O\n0.455106 0.800319 0.624977 O\n0.115573 0.438554 0.374979 O\n0.115624 0.438547 0.874944 O\n0.884417 0.561449 0.125018 O\n0.884368 0.561445 0.625060 O\n0.440595 0.474632 0.124904 O\n0.440590 0.474646 0.624954 O\n0.559401 0.525364 0.375096 O\n0.559412 0.525359 0.875046 O\n0.769974 0.340420 0.036648 O\n0.769965 0.340404 0.536688 O\n0.769661 0.340368 0.213312 O\n0.769655 0.340376 0.713358 O\n0.230336 0.659637 0.286688 O\n0.230350 0.659613 0.786644 O\n0.230025 0.659579 0.463348 O\n0.230038 0.659588 0.963312 O\n",
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{
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"structure_string": "Ca8 Ag8 Bi8 O40\n1.0\n5.552863 0.000000 0.000000\n0.000000 10.757658 0.000000\n0.000000 0.000000 16.610797\nCa Ag Bi O\n8 8 8 40\ndirect\n0.563055 0.368252 0.552406 Ca\n0.063055 0.131748 0.552406 Ca\n0.063055 0.631748 0.947594 Ca\n0.936945 0.368252 0.052406 Ca\n0.436945 0.131748 0.052406 Ca\n0.936945 0.868252 0.447594 Ca\n0.436945 0.631748 0.447594 Ca\n0.563055 0.868252 0.947594 Ca\n0.991298 0.364202 0.413199 Ag\n0.508702 0.864202 0.586801 Ag\n0.008702 0.635798 0.586801 Ag\n0.491298 0.135798 0.413199 Ag\n0.008702 0.135798 0.913199 Ag\n0.991298 0.864202 0.086801 Ag\n0.508702 0.364202 0.913199 Ag\n0.491298 0.635798 0.086801 Ag\n0.973962 0.844028 0.782571 Bi\n0.026038 0.155972 0.217429 Bi\n0.526038 0.344028 0.217429 Bi\n0.026038 0.655972 0.282571 Bi\n0.473962 0.155972 0.717429 Bi\n0.473962 0.655972 0.782571 Bi\n0.526038 0.844028 0.282571 Bi\n0.973962 0.344028 0.717429 Bi\n0.842558 0.298246 0.289418 O\n0.286846 0.024135 0.938483 O\n0.213154 0.524135 0.061517 O\n0.275801 0.779258 0.858396 O\n0.224199 0.279258 0.141604 O\n0.842558 0.798246 0.210582 O\n0.224199 0.779258 0.358396 O\n0.657442 0.798246 0.710582 O\n0.286846 0.524135 0.561517 O\n0.157442 0.701754 0.710582 O\n0.657442 0.298246 0.789418 O\n0.789040 0.228661 0.464919 O\n0.786846 0.975865 0.561517 O\n0.724199 0.720742 0.358396 O\n0.186322 0.003866 0.147043 O\n0.786846 0.475865 0.938483 O\n0.157442 0.201754 0.789418 O\n0.775801 0.220742 0.641604 O\n0.289040 0.771339 0.035081 O\n0.213154 0.024135 0.438483 O\n0.210960 0.771339 0.535081 O\n0.813678 0.996134 0.852957 O\n0.724199 0.220742 0.141604 O\n0.686322 0.996134 0.352957 O\n0.210960 0.271339 0.964919 O\n0.289040 0.271339 0.464919 O\n0.713154 0.475865 0.438483 O\n0.713154 0.975865 0.061517 O\n0.686322 0.496134 0.147043 O\n0.710960 0.728661 0.535081 O\n0.710960 0.228661 0.964919 O\n0.789040 0.728661 0.035081 O\n0.813678 0.496134 0.647043 O\n0.775801 0.720742 0.858396 O\n0.275801 0.279258 0.641604 O\n0.186322 0.503866 0.352957 O\n0.313678 0.503866 0.852957 O\n0.342558 0.201754 0.289418 O\n0.313678 0.003866 0.647043 O\n0.342558 0.701754 0.210582 O\n",
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"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.549426503211559,
"density_atomic": 0.07560874059454331,
"volume": 634.8472362131126,
"volume_molar": 7.9648737866090284,
"formula_full": "Li8 Fe4 P8 O28",
"formula_reduced": "Li2FeP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -354.34638219,
"energy_per_atom": -7.382216295625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.08638219,
"band_gap": 4.1571,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.76e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.996000Z",
"spacegroup": 15
}
]
}