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{
"id": "mp-693358",
"created_at": "2022-09-04T14:39:45.433611Z",
"structure_string": "Ca12 Ti10 Al2 Si12 O58 F2\n1.0\n5.477366 0.000000 0.000000\n-1.503076 5.267592 0.000000\n-1.385092 -1.849379 39.100357\nCa Ti Al Si O F\n12 10 2 12 58 2\ndirect\n0.960294 0.290776 0.045761 Ca\n0.464080 0.798962 0.207555 Ca\n0.954268 0.291723 0.374101 Ca\n0.455094 0.791899 0.540880 Ca\n0.545343 0.219243 0.127858 Ca\n0.955343 0.291840 0.707581 Ca\n0.041042 0.704228 0.290176 Ca\n0.456380 0.791178 0.874744 Ca\n0.541821 0.204919 0.457518 Ca\n0.041917 0.705288 0.624229 Ca\n0.541685 0.205539 0.791000 Ca\n0.037667 0.706307 0.958945 Ca\n0.479143 0.493697 0.997983 Ti\n0.250857 0.244209 0.246657 Ti\n0.490353 0.498579 0.330959 Ti\n0.748487 0.740818 0.414615 Ti\n0.991225 0.998855 0.498110 Ti\n0.249038 0.241560 0.581507 Ti\n0.491661 0.499062 0.664849 Ti\n0.748797 0.741315 0.748133 Ti\n0.990451 0.998061 0.831394 Ti\n0.246588 0.238111 0.914800 Ti\n0.749415 0.748047 0.084482 Al\n0.009195 0.001719 0.167002 Al\n0.191358 0.562236 0.124750 Si\n0.692175 0.058526 0.291125 Si\n0.191864 0.558714 0.458459 Si\n0.310194 0.938961 0.044646 Si\n0.691947 0.058848 0.625203 Si\n0.813300 0.444279 0.205796 Si\n0.191801 0.558706 0.791871 Si\n0.308237 0.941707 0.374905 Si\n0.691518 0.059922 0.959794 Si\n0.808716 0.441858 0.541826 Si\n0.308780 0.941841 0.708519 Si\n0.808814 0.441658 0.875321 Si\n0.308428 0.169430 0.017884 O\n0.914909 0.504425 0.101929 O\n0.798923 0.672757 0.180151 O\n0.425980 0.555399 0.098983 O\n0.245920 0.837090 0.146549 O\n0.416744 0.994776 0.269432 O\n0.295550 0.163767 0.348250 O\n0.194846 0.056587 0.207493 O\n0.248142 0.666922 0.021088 O\n0.073689 0.945700 0.068855 O\n0.914232 0.045433 0.264580 O\n0.754084 0.334341 0.313166 O\n0.916183 0.494723 0.436915 O\n0.587607 0.993350 0.065559 O\n0.796118 0.663559 0.515166 O\n0.697383 0.555976 0.375292 O\n0.753901 0.166335 0.184251 O\n0.590856 0.450731 0.233515 O\n0.413626 0.545954 0.431774 O\n0.254890 0.834687 0.480278 O\n0.307350 0.448304 0.291331 O\n0.189800 0.325070 0.149621 O\n0.416145 0.994816 0.603705 O\n0.086223 0.504084 0.228800 O\n0.296156 0.163591 0.681839 O\n0.197976 0.055497 0.542250 O\n0.244269 0.666023 0.353368 O\n0.088811 0.956642 0.402233 O\n0.913638 0.046108 0.598496 O\n0.754999 0.334823 0.646973 O\n0.805595 0.947871 0.458854 O\n0.705565 0.838887 0.318603 O\n0.916104 0.494812 0.770386 O\n0.584271 0.004655 0.396804 O\n0.796123 0.663186 0.848606 O\n0.697973 0.555158 0.708911 O\n0.744788 0.166271 0.520367 O\n0.589084 0.456969 0.569076 O\n0.413482 0.546090 0.765188 O\n0.254609 0.834785 0.813637 O\n0.305324 0.448004 0.625598 O\n0.206776 0.339093 0.485695 O\n0.416005 0.997253 0.937794 O\n0.084865 0.505008 0.563647 O\n0.196873 0.052413 0.875685 O\n0.244835 0.666226 0.687052 O\n0.088955 0.956829 0.735733 O\n0.913813 0.049754 0.932741 O\n0.752570 0.335510 0.981592 O\n0.804561 0.947726 0.792225 O\n0.706878 0.839166 0.652404 O\n0.584904 0.004890 0.730310 O\n0.744935 0.166059 0.853807 O\n0.587558 0.455880 0.902435 O\n0.300728 0.447347 0.959219 O\n0.206429 0.338339 0.819042 O\n0.085181 0.504108 0.897023 O\n0.704363 0.833870 0.986009 O\n0.703717 0.560199 0.043658 F\n0.806910 0.943552 0.125119 F\n",
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"formula_full": "Ca12 Ti10 Al2 Si12 O58 F2",
"formula_reduced": "Ca6Ti5AlSi6O29F",
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"energy": -801.04487551,
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"updated_at": "2021-11-28T01:34:36.627000Z",
"spacegroup": 1
},
{
"id": "mp-600224",
"created_at": "2022-09-04T14:39:41.510355Z",
"structure_string": "Mo24 P2 H48 C12 N6 O80\n1.0\n9.799307 -8.390391 0.000000\n9.799307 8.390391 0.000000\n2.615261 0.000000 12.632715\nMo P H C N O\n24 2 48 12 6 80\ndirect\n0.981239 0.549822 0.757496 Mo\n0.450178 0.242504 0.018761 Mo\n0.198120 0.421484 0.421376 Mo\n0.952085 0.745275 0.952044 Mo\n0.242504 0.018761 0.450178 Mo\n0.549822 0.757496 0.981239 Mo\n0.578516 0.578624 0.801880 Mo\n0.745275 0.952044 0.952085 Mo\n0.757496 0.981239 0.549822 Mo\n0.254725 0.047956 0.047915 Mo\n0.801880 0.578516 0.578624 Mo\n0.047915 0.254725 0.047956 Mo\n0.018770 0.242488 0.450054 Mo\n0.047956 0.047915 0.254725 Mo\n0.450054 0.018770 0.242488 Mo\n0.578624 0.801880 0.578516 Mo\n0.549946 0.981230 0.757512 Mo\n0.421484 0.421376 0.198120 Mo\n0.981230 0.757512 0.549946 Mo\n0.242488 0.450054 0.018770 Mo\n0.421376 0.198120 0.421484 Mo\n0.018761 0.450178 0.242504 Mo\n0.952044 0.952085 0.745275 Mo\n0.757512 0.549946 0.981230 Mo\n0.765457 0.765457 0.765457 P\n0.234543 0.234543 0.234543 P\n0.631084 0.624322 0.240588 H\n0.739718 0.848378 0.322629 H\n0.258668 0.676471 0.152967 H\n0.388364 0.658451 0.283775 H\n0.845754 0.846387 0.214277 H\n0.677371 0.260282 0.151622 H\n0.368916 0.375678 0.759412 H\n0.831561 0.307884 0.209451 H\n0.611636 0.341549 0.716225 H\n0.214277 0.845754 0.846387 H\n0.692187 0.168859 0.791323 H\n0.322629 0.739718 0.848378 H\n0.375678 0.759412 0.368916 H\n0.209451 0.831561 0.307884 H\n0.790549 0.168439 0.692116 H\n0.624322 0.240588 0.631084 H\n0.335940 0.606822 0.716548 H\n0.323529 0.847033 0.741332 H\n0.785723 0.154246 0.153613 H\n0.154246 0.153613 0.785723 H\n0.831141 0.208677 0.307813 H\n0.168859 0.791323 0.692187 H\n0.791323 0.692187 0.168859 H\n0.848378 0.322629 0.739718 H\n0.847033 0.741332 0.323529 H\n0.208677 0.307813 0.831141 H\n0.664060 0.393178 0.283452 H\n0.741332 0.323529 0.847033 H\n0.260282 0.151622 0.677371 H\n0.658451 0.283775 0.388364 H\n0.240588 0.631084 0.624322 H\n0.393178 0.283452 0.664060 H\n0.151622 0.677371 0.260282 H\n0.846387 0.214277 0.845754 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O\n0.153172 0.349244 0.995246 O\n0.484332 0.132091 0.132202 O\n0.088292 0.502450 0.342810 O\n0.016968 0.856971 0.856995 O\n0.173959 0.173959 0.173959 O\n0.302097 0.458144 0.302089 O\n0.911708 0.497550 0.657190 O\n0.515668 0.867909 0.867798 O\n0.867909 0.867798 0.515668 O\n0.004754 0.846828 0.650756 O\n0.048692 0.637644 0.637794 O\n0.551310 0.918085 0.221021 O\n0.143005 0.983032 0.143029 O\n",
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"formula_full": "Mo24 P2 H48 C12 N6 O80",
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},
{
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"created_at": "2022-09-04T14:39:40.399515Z",
"structure_string": "K1 Ca1 Ni2 H3 Se2 O10\n1.0\n4.489861 3.042932 -1.767245\n4.699735 -3.123608 -1.371351\n-1.105688 0.558027 -9.279302\nK Ca Ni H Se O\n1 1 2 3 2 10\ndirect\n0.443523 0.483004 0.513953 K\n0.062421 0.022031 0.132452 Ca\n0.008903 0.607294 0.929593 Ni\n0.569732 0.070550 0.925494 Ni\n0.677330 0.679504 0.776361 H\n0.293890 0.506281 0.131935 H\n0.479272 0.541357 0.965317 H\n0.850404 0.780339 0.391969 Se\n0.098372 0.075012 0.738151 Se\n0.901379 0.720184 0.563211 O\n0.258228 0.124053 0.576695 O\n0.180144 0.649620 0.273154 O\n0.800632 0.095358 0.355309 O\n0.767052 0.211942 0.756587 O\n0.211461 0.760577 0.770752 O\n0.655182 0.703163 0.882106 O\n0.360532 0.450863 0.019321 O\n0.809431 0.909990 0.051736 O\n0.169875 0.206642 0.876902 O\n",
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{
"id": "mp-556333",
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"structure_string": "K4 Zn2 Cu6 P6 O24 F2\n1.0\n14.605459 0.000000 0.000000\n0.000000 4.973390 0.000000\n0.000000 0.101892 8.045347\nK Zn Cu P O F\n4 2 6 6 24 2\ndirect\n0.250000 0.451973 0.362266 K\n0.500000 0.500000 0.000000 K\n0.750000 0.548027 0.637734 K\n0.000000 0.500000 0.000000 K\n0.750000 0.026882 0.953587 Zn\n0.250000 0.973118 0.046413 Zn\n0.636266 0.067234 0.356210 Cu\n0.863734 0.067234 0.356210 Cu\n0.136266 0.932766 0.643790 Cu\n0.363734 0.932766 0.643790 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.066675 0.997520 0.295596 P\n0.750000 0.518679 0.177394 P\n0.933325 0.002480 0.704404 P\n0.250000 0.481321 0.822606 P\n0.566675 0.002480 0.704404 P\n0.433325 0.997520 0.295596 P\n0.337928 0.568987 0.727573 O\n0.662072 0.431013 0.272427 O\n0.528362 0.059389 0.218308 O\n0.750000 0.411858 0.996588 O\n0.860031 0.917549 0.830926 O\n0.579251 0.831536 0.539846 O\n0.250000 0.588142 0.003412 O\n0.471638 0.940611 0.781692 O\n0.923257 0.306184 0.658682 O\n0.250000 0.166420 0.830363 O\n0.360031 0.082451 0.169074 O\n0.162072 0.568987 0.727573 O\n0.420749 0.168464 0.460154 O\n0.576743 0.306184 0.658682 O\n0.028362 0.940611 0.781692 O\n0.423257 0.693816 0.341318 O\n0.920749 0.831536 0.539846 O\n0.639969 0.917549 0.830926 O\n0.971638 0.059389 0.218308 O\n0.750000 0.833580 0.169637 O\n0.079251 0.168464 0.460154 O\n0.837928 0.431013 0.272427 O\n0.076743 0.693816 0.341318 O\n0.139969 0.082451 0.169074 O\n0.750000 0.055194 0.487900 F\n0.250000 0.944806 0.512100 F\n",
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"formula_full": "K4 Zn2 Cu6 P6 O24 F2",
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{
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"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mg-Mn-O-P-V",
"density": 3.1848019303338457,
"density_atomic": 0.0776507049545532,
"volume": 476.4927764874133,
"volume_molar": 7.755423165217355,
"formula_full": "Mg1 Mn3 V1 Cr2 P6 O24",
"formula_reduced": "MgMn3VCr2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -302.06229617,
"energy_per_atom": -8.163845842432433,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.87229617,
"band_gap": 0.5920000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.691000Z",
"spacegroup": 1
}
]
}