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{
"id": "mp-557953",
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"structure_string": "Hg24 Te8 O48\n1.0\n-6.875980 6.875980 6.875980\n6.875980 -6.875980 6.875980\n6.875980 6.875980 -6.875980\nHg Te O\n24 8 48\ndirect\n0.687357 0.593679 0.343679 Hg\n0.187357 0.843679 0.093679 Hg\n0.250000 0.656321 0.843679 Hg\n0.093679 0.406321 0.250000 Hg\n0.593679 0.343679 0.687357 Hg\n0.656321 0.312643 0.406321 Hg\n0.156321 0.906321 0.812643 Hg\n0.906321 0.812643 0.156321 Hg\n0.812643 0.156321 0.906321 Hg\n0.750000 0.343679 0.156321 Hg\n0.843679 0.093679 0.187357 Hg\n0.312643 0.406321 0.656321 Hg\n0.906321 0.593679 0.750000 Hg\n0.750000 0.906321 0.593679 Hg\n0.250000 0.093679 0.406321 Hg\n0.593679 0.750000 0.906321 Hg\n0.406321 0.250000 0.093679 Hg\n0.406321 0.656321 0.312643 Hg\n0.343679 0.156321 0.750000 Hg\n0.843679 0.250000 0.656321 Hg\n0.656321 0.843679 0.250000 Hg\n0.343679 0.687357 0.593679 Hg\n0.156321 0.750000 0.343679 Hg\n0.093679 0.187357 0.843679 Hg\n0.000000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.000000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.641788 0.650647 0.504983 O\n0.854336 0.504983 0.363195 O\n0.004983 0.354336 0.863195 O\n0.491142 0.136805 0.641788 O\n0.650647 0.504983 0.641788 O\n0.004983 0.150647 0.141788 O\n0.504983 0.641788 0.650647 O\n0.650647 0.645664 0.008858 O\n0.150647 0.508858 0.145664 O\n0.991142 0.349353 0.354336 O\n0.863195 0.004983 0.354336 O\n0.508858 0.145664 0.150647 O\n0.645664 0.136805 0.995017 O\n0.136805 0.641788 0.491142 O\n0.858212 0.363195 0.008858 O\n0.995017 0.645664 0.136805 O\n0.863195 0.358212 0.508858 O\n0.358212 0.349353 0.495017 O\n0.636805 0.145664 0.495017 O\n0.008858 0.858212 0.363195 O\n0.508858 0.863195 0.358212 O\n0.354336 0.863195 0.004983 O\n0.136805 0.995017 0.645664 O\n0.145664 0.495017 0.636805 O\n0.363195 0.008858 0.858212 O\n0.645664 0.008858 0.650647 O\n0.849353 0.858212 0.995017 O\n0.349353 0.495017 0.358212 O\n0.363195 0.854336 0.504983 O\n0.349353 0.354336 0.991142 O\n0.504983 0.363195 0.854336 O\n0.495017 0.636805 0.145664 O\n0.141788 0.004983 0.150647 O\n0.636805 0.991142 0.141788 O\n0.995017 0.849353 0.858212 O\n0.641788 0.491142 0.136805 O\n0.150647 0.141788 0.004983 O\n0.358212 0.508858 0.863195 O\n0.858212 0.995017 0.849353 O\n0.491142 0.854336 0.849353 O\n0.495017 0.358212 0.349353 O\n0.145664 0.150647 0.508858 O\n0.008858 0.650647 0.645664 O\n0.991142 0.141788 0.636805 O\n0.354336 0.991142 0.349353 O\n0.141788 0.636805 0.991142 O\n0.849353 0.491142 0.854336 O\n0.854336 0.849353 0.491142 O\n",
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],
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"density_atomic": 0.06152139595342983,
"volume": 1300.360610486765,
"volume_molar": 9.788693293888539,
"formula_full": "Hg24 Te8 O48",
"formula_reduced": "Hg3TeO6",
"formula_anonymous": "AB3C6",
"energy": -346.75052857,
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"spacegroup": 230
},
{
"id": "mp-759033",
"created_at": "2022-09-04T14:45:23.336113Z",
"structure_string": "Li2 Fe2 P8 O24\n1.0\n4.148821 5.899258 0.000000\n-4.148821 5.899258 0.000000\n0.000000 4.897538 8.789656\nLi Fe P O\n2 2 8 24\ndirect\n0.998906 0.507200 0.999753 Li\n0.507200 0.998906 0.499753 Li\n0.051939 0.951523 0.750716 Fe\n0.951523 0.051939 0.250716 Fe\n0.270447 0.753744 0.022616 P\n0.691084 0.715572 0.801412 P\n0.286906 0.314428 0.698097 P\n0.249686 0.734260 0.480085 P\n0.753744 0.270447 0.522616 P\n0.715572 0.691084 0.301412 P\n0.314428 0.286906 0.198097 P\n0.734260 0.249686 0.980085 P\n0.189401 0.732086 0.912924 O\n0.351820 0.191312 0.345066 O\n0.267957 0.122367 0.680013 O\n0.298472 0.538608 0.153426 O\n0.501783 0.788921 0.938812 O\n0.153247 0.919662 0.097533 O\n0.210162 0.504231 0.562078 O\n0.191312 0.351820 0.845066 O\n0.732086 0.189401 0.412924 O\n0.085947 0.857272 0.404170 O\n0.880570 0.737061 0.821184 O\n0.538608 0.298472 0.653426 O\n0.465577 0.701889 0.350956 O\n0.122367 0.267957 0.180013 O\n0.919662 0.153247 0.597533 O\n0.272705 0.813296 0.590435 O\n0.807225 0.653478 0.152818 O\n0.788921 0.501783 0.438812 O\n0.857272 0.085947 0.904170 O\n0.504231 0.210162 0.062078 O\n0.701889 0.465577 0.850956 O\n0.737061 0.880570 0.321184 O\n0.653478 0.807225 0.652818 O\n0.813295 0.272705 0.090435 O\n",
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"density_atomic": 0.08367168958507956,
"volume": 430.25305427105377,
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"formula_full": "Li2 Fe2 P8 O24",
"formula_reduced": "LiFe(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -273.66215576,
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"updated_at": "2021-11-28T01:37:04.192000Z",
"spacegroup": 9
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{
"id": "mp-758165",
"created_at": "2022-09-04T14:45:23.456846Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n-9.754933 0.000000 0.000000\n4.866949 8.457537 0.000000\n-0.003579 -0.084264 -14.157825\nLi V P O\n6 6 16 58\ndirect\n0.676116 0.907238 0.549731 Li\n0.093858 0.320799 0.064409 Li\n0.234033 0.327371 0.554143 Li\n0.913733 0.691297 0.945580 Li\n0.776668 0.083399 0.946586 Li\n0.015262 0.972283 0.484881 Li\n0.567834 0.566635 0.248245 V\n0.435614 0.433655 0.754872 V\n0.003874 0.569693 0.742247 V\n0.994184 0.434370 0.258388 V\n0.431932 0.001012 0.248348 V\n0.558008 0.998996 0.749110 V\n0.224842 0.915398 0.843583 P\n0.087131 0.782052 0.339768 P\n0.686864 0.912594 0.339602 P\n0.329705 0.662562 0.131495 P\n0.336116 0.664333 0.630316 P\n0.685282 0.773187 0.843089 P\n0.771193 0.689926 0.658263 P\n0.086676 0.320927 0.842607 P\n0.912311 0.681851 0.158166 P\n0.228091 0.313645 0.342385 P\n0.312822 0.225724 0.159705 P\n0.661167 0.332289 0.369940 P\n0.673477 0.336725 0.868123 P\n0.304682 0.084976 0.657859 P\n0.913178 0.222092 0.660124 P\n0.772552 0.089720 0.159431 P\n0.216451 0.006007 0.571109 O\n0.261110 0.916313 0.332176 O\n0.990134 0.748444 0.066662 O\n0.081021 0.744075 0.834822 O\n0.379743 0.906302 0.819286 O\n0.339717 0.815539 0.176331 O\n0.530969 0.914802 0.327207 O\n0.767505 0.009663 0.068706 O\n0.659153 0.917803 0.839363 O\n0.188930 0.670781 0.674038 O\n0.082430 0.619822 0.331278 O\n0.488956 0.814345 0.672109 O\n0.332543 0.660275 0.026351 O\n0.337668 0.663944 0.525571 O\n0.474637 0.656292 0.177256 O\n0.095269 0.480054 0.819901 O\n0.178106 0.516784 0.172602 O\n0.655024 0.740791 0.330368 O\n0.792150 0.794817 0.751411 O\n0.780305 0.784281 0.574238 O\n0.765705 0.762631 0.928765 O\n0.523100 0.619240 0.823349 O\n0.328082 0.512010 0.672074 O\n0.742388 0.655496 0.167091 O\n0.384407 0.469398 0.329635 O\n0.088570 0.347572 0.330960 O\n0.006895 0.798924 0.244053 O\n0.005287 0.798293 0.423316 O\n0.008197 0.218914 0.579307 O\n0.910404 0.654982 0.665770 O\n0.614319 0.532044 0.673077 O\n0.255348 0.343933 0.833438 O\n0.665346 0.480125 0.324812 O\n0.473077 0.379682 0.176256 O\n0.225113 0.232263 0.076115 O\n0.211742 0.229388 0.433381 O\n0.209045 0.200760 0.255066 O\n0.341889 0.259957 0.665505 O\n0.820220 0.484471 0.824930 O\n0.904431 0.522635 0.181499 O\n0.524820 0.338755 0.822786 O\n0.673846 0.335857 0.972597 O\n0.664895 0.331199 0.474710 O\n0.516094 0.184428 0.324168 O\n0.912963 0.381720 0.672181 O\n0.812909 0.330828 0.326898 O\n0.342327 0.083786 0.163691 O\n0.205115 0.001999 0.751620 O\n0.238540 0.999799 0.932315 O\n0.465277 0.084945 0.674388 O\n0.668478 0.183633 0.824482 O\n0.619488 0.096200 0.177877 O\n0.918349 0.259527 0.164705 O\n0.004727 0.251096 0.933545 O\n0.986425 0.200998 0.758352 O\n0.740400 0.081920 0.660598 O\n0.773623 0.986642 0.429622 O\n0.795315 0.001666 0.249177 O\n",
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"formula_full": "Li6 V6 P16 O58",
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{
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"structure_string": "Rb2 Na1 Tb1 Cl6\n1.0\n0.000000 5.410070 5.410070\n5.410070 0.000000 5.410070\n5.410070 5.410070 0.000000\nRb Na Tb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tb\n0.755476 0.244524 0.244524 Cl\n0.244524 0.244524 0.755476 Cl\n0.244524 0.755476 0.755476 Cl\n0.244524 0.755476 0.244524 Cl\n0.755476 0.244524 0.755476 Cl\n0.755476 0.755476 0.244524 Cl\n",
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{
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"structure_string": "Li3 Fe9 O5 F11\n1.0\n6.143356 0.000000 0.000000\n2.983849 5.462916 0.000000\n2.788230 1.451405 9.840156\nLi Fe O F\n3 9 5 11\ndirect\n0.198154 0.174019 0.427210 Li\n0.998635 0.003672 0.994444 Li\n0.816742 0.817065 0.576741 Li\n0.998765 0.499872 0.996774 Fe\n0.251134 0.727879 0.251959 Fe\n0.242196 0.252181 0.750673 Fe\n0.734608 0.260378 0.261343 Fe\n0.275929 0.747352 0.745212 Fe\n0.493331 0.991276 0.990799 Fe\n0.751470 0.274176 0.744983 Fe\n0.767772 0.729392 0.254255 Fe\n0.489790 0.525467 0.990400 Fe\n0.114012 0.650620 0.117712 O\n0.625981 0.622825 0.126307 O\n0.374595 0.370033 0.878839 O\n0.340249 0.903047 0.874895 O\n0.864652 0.360736 0.887925 O\n0.094286 0.122594 0.131974 F\n0.125425 0.112340 0.623578 F\n0.130987 0.613198 0.645607 F\n0.384491 0.364814 0.364876 F\n0.637894 0.100251 0.121958 F\n0.387169 0.867023 0.354494 F\n0.627065 0.129544 0.640870 F\n0.888235 0.378056 0.366153 F\n0.634548 0.627726 0.628483 F\n0.877631 0.889150 0.373367 F\n0.874255 0.885313 0.878169 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.084988119584393,
"density_atomic": 0.08478633100179388,
"volume": 330.24191127467924,
"volume_molar": 7.102725980526961,
"formula_full": "Li3 Fe9 O5 F11",
"formula_reduced": "Li3Fe9O5F11",
"formula_anonymous": "A3B5C9D11",
"energy": -190.51863063,
"energy_per_atom": -6.804236808214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.69763063,
"band_gap": 1.9447,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 36.0000721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.938000Z",
"spacegroup": 1
},
{
"id": "mp-1040455",
"created_at": "2022-09-04T14:45:28.448813Z",
"structure_string": "H4 Pb1 I3 N1\n1.0\n4.522715 4.480986 0.000000\n-4.522715 4.480986 0.000000\n0.000000 0.109689 6.373084\nH Pb I N\n4 1 3 1\ndirect\n0.896594 0.896594 0.942119 H\n0.967454 0.151300 0.951871 H\n0.995659 0.995659 0.164560 H\n0.151300 0.967454 0.951871 H\n0.496958 0.496958 0.493483 Pb\n0.491148 0.491148 0.993819 I\n0.508601 0.997334 0.497347 I\n0.997334 0.508601 0.497347 I\n0.002700 0.002700 0.002781 N\n",
"nsites": 9,
"nelements": 4,
"elements": [
"H",
"Pb",
"I",
"N"
],
"chemical_system": "H-I-N-Pb",
"density": 3.895245017134397,
"density_atomic": 0.03484095595972101,
"volume": 258.3166779466308,
"volume_molar": 17.284659947224426,
"formula_full": "H4 Pb1 I3 N1",
"formula_reduced": "H4PbI3N",
"formula_anonymous": "ABC3D4",
"energy": -35.90656538,
"energy_per_atom": -3.989618375555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.40856538,
"band_gap": 2.7535,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.456000Z",
"spacegroup": 8
}
]
}