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{
"id": "mp-1192950",
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"structure_string": "Rb4 Sn2 O24\n1.0\n3.988851 -6.908893 0.000000\n3.988851 6.908893 0.000000\n0.000000 0.000000 10.600157\nRb Sn O\n4 2 24\ndirect\n0.333333 0.666667 0.969825 Rb\n0.333333 0.666667 0.469825 Rb\n0.666667 0.333333 0.030175 Rb\n0.666667 0.333333 0.530175 Rb\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.863667 0.133331 0.886477 O\n0.269664 0.136333 0.886477 O\n0.866669 0.730336 0.886477 O\n0.863667 0.730336 0.386477 O\n0.866669 0.136333 0.386477 O\n0.269664 0.133331 0.386477 O\n0.136333 0.866669 0.113523 O\n0.730336 0.863667 0.113523 O\n0.133331 0.269664 0.113523 O\n0.136333 0.269664 0.613523 O\n0.133331 0.863667 0.613523 O\n0.730336 0.866669 0.613523 O\n0.975213 0.324557 0.875980 O\n0.349345 0.024787 0.875980 O\n0.675443 0.650655 0.875980 O\n0.975213 0.650655 0.375980 O\n0.675443 0.024787 0.375980 O\n0.349345 0.324557 0.375980 O\n0.024787 0.675443 0.124020 O\n0.650655 0.975213 0.124020 O\n0.324557 0.349345 0.124020 O\n0.024787 0.349345 0.624020 O\n0.324557 0.975213 0.624020 O\n0.650655 0.675443 0.624020 O\n",
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{
"id": "mp-1199434",
"created_at": "2022-09-04T14:46:10.136532Z",
"structure_string": "Tc4 As4 H8 O8 F40\n1.0\n5.433835 0.000000 0.000000\n0.000000 8.507170 0.000000\n-0.423967 0.000000 20.831890\nTc As H O F\n4 4 8 8 40\ndirect\n0.413501 0.086274 0.646111 Tc\n0.586499 0.586274 0.853889 Tc\n0.586499 0.913726 0.353889 Tc\n0.413501 0.413726 0.146111 Tc\n0.689303 0.666638 0.635751 As\n0.310697 0.166638 0.864249 As\n0.310697 0.333362 0.364249 As\n0.689303 0.833362 0.135751 As\n0.705270 0.233103 0.541128 H\n0.294730 0.733103 0.958872 H\n0.294730 0.766897 0.458872 H\n0.705270 0.266897 0.041128 H\n0.968689 0.311487 0.482472 H\n0.031311 0.811487 0.017528 H\n0.031311 0.688513 0.517528 H\n0.968689 0.188513 0.982472 H\n0.307954 0.268787 0.659208 O\n0.692046 0.768787 0.840792 O\n0.692046 0.731213 0.340792 O\n0.307954 0.231213 0.159208 O\n0.325026 0.985120 0.710948 O\n0.674974 0.485120 0.789052 O\n0.674974 0.014880 0.289052 O\n0.325026 0.514880 0.210948 O\n0.743282 0.116195 0.666875 F\n0.256718 0.616195 0.833125 F\n0.256718 0.883805 0.333125 F\n0.743282 0.383805 0.166875 F\n0.180341 0.017795 0.586395 F\n0.819659 0.517795 0.913605 F\n0.819659 0.982205 0.413605 F\n0.180341 0.482205 0.086395 F\n0.558503 0.162632 0.550811 F\n0.441497 0.662632 0.949189 F\n0.441497 0.837368 0.449189 F\n0.558503 0.337368 0.050811 F\n0.905881 0.320052 0.526692 F\n0.094119 0.820052 0.973308 F\n0.094119 0.679948 0.473308 F\n0.905881 0.179948 0.026692 F\n0.436233 0.656357 0.686336 F\n0.563767 0.156357 0.813664 F\n0.563767 0.343643 0.313664 F\n0.436233 0.843643 0.186336 F\n0.516927 0.589713 0.571314 F\n0.483073 0.089713 0.928686 F\n0.483073 0.410287 0.428686 F\n0.516927 0.910287 0.071314 F\n0.806119 0.483012 0.657444 F\n0.193881 0.983012 0.842556 F\n0.193881 0.516988 0.342556 F\n0.806119 0.016988 0.157444 F\n0.859919 0.765394 0.695431 F\n0.140081 0.265394 0.804569 F\n0.140081 0.234606 0.304569 F\n0.859919 0.734606 0.195431 F\n0.945399 0.698439 0.582505 F\n0.054601 0.198439 0.917495 F\n0.054601 0.301561 0.417495 F\n0.945399 0.801561 0.082505 F\n0.580258 0.865319 0.607059 F\n0.419742 0.365319 0.892941 F\n0.419742 0.134681 0.392941 F\n0.580258 0.634681 0.107059 F\n",
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{
"id": "mp-1177531",
"created_at": "2022-09-04T14:43:58.749317Z",
"structure_string": "Li24 V8 P16 O64\n1.0\n9.954267 0.000000 0.000000\n0.000000 8.637531 0.000000\n0.000000 6.972110 14.769511\nLi V P O\n24 8 16 64\ndirect\n0.401719 0.980877 0.444326 Li\n0.878066 0.619996 0.791296 Li\n0.617139 0.598102 0.718597 Li\n0.086332 0.264628 0.021065 Li\n0.102129 0.012636 0.255448 Li\n0.584350 0.249874 0.004295 Li\n0.084350 0.750126 0.495705 Li\n0.602129 0.987364 0.244552 Li\n0.586332 0.735372 0.478935 Li\n0.117139 0.401898 0.781403 Li\n0.378066 0.380004 0.708704 Li\n0.901719 0.019123 0.055674 Li\n0.098281 0.980877 0.944326 Li\n0.621934 0.619996 0.291296 Li\n0.882861 0.598102 0.218597 Li\n0.413668 0.264628 0.521065 Li\n0.397871 0.012636 0.755448 Li\n0.915650 0.249874 0.504295 Li\n0.415650 0.750126 0.995705 Li\n0.897871 0.987364 0.744552 Li\n0.913668 0.735372 0.978935 Li\n0.382861 0.401898 0.281403 Li\n0.121934 0.380004 0.208704 Li\n0.598281 0.019123 0.555674 Li\n0.851687 0.026298 0.385728 V\n0.379188 0.559721 0.859157 V\n0.879188 0.440279 0.640843 V\n0.351687 0.973702 0.114272 V\n0.648313 0.026298 0.885728 V\n0.120812 0.559721 0.359157 V\n0.620812 0.440279 0.140843 V\n0.148313 0.973702 0.614272 V\n0.847918 0.251350 0.163079 P\n0.366495 0.779025 0.635545 P\n0.845555 0.834368 0.597032 P\n0.336331 0.369483 0.087090 P\n0.836331 0.630517 0.412910 P\n0.345555 0.165632 0.902968 P\n0.866495 0.220975 0.864455 P\n0.347918 0.748650 0.336921 P\n0.652082 0.251350 0.663079 P\n0.133505 0.779025 0.135545 P\n0.654445 0.834368 0.097032 P\n0.163669 0.369483 0.587090 P\n0.663669 0.630517 0.912910 P\n0.154445 0.165632 0.402968 P\n0.633505 0.220975 0.364455 P\n0.152082 0.748650 0.836921 P\n0.057719 0.017148 0.416258 O\n0.584568 0.591535 0.841540 O\n0.764857 0.775310 0.685778 O\n0.186961 0.336526 0.110019 O\n0.358133 0.520872 0.992348 O\n0.922206 0.146106 0.256169 O\n0.749111 0.898432 0.513766 O\n0.647617 0.062908 0.342023 O\n0.160282 0.556319 0.850885 O\n0.399152 0.606891 0.720814 O\n0.919114 0.215852 0.090828 O\n0.694908 0.204149 0.166078 O\n0.480277 0.812788 0.566970 O\n0.222014 0.765938 0.600360 O\n0.930890 0.682210 0.598720 O\n0.406711 0.206044 0.090000 O\n0.906711 0.793956 0.410000 O\n0.430890 0.317790 0.901280 O\n0.722014 0.234062 0.899640 O\n0.194908 0.795851 0.333922 O\n0.980277 0.187212 0.933030 O\n0.419114 0.784148 0.409172 O\n0.899152 0.393109 0.779186 O\n0.660282 0.443681 0.649115 O\n0.147617 0.937092 0.157977 O\n0.249111 0.101568 0.986234 O\n0.422206 0.853894 0.243831 O\n0.686961 0.663474 0.389981 O\n0.858133 0.479128 0.507652 O\n0.264857 0.224690 0.814222 O\n0.557719 0.982852 0.083742 O\n0.084568 0.408465 0.658460 O\n0.915432 0.591535 0.341540 O\n0.442281 0.017148 0.916258 O\n0.735143 0.775310 0.185778 O\n0.141867 0.520872 0.492348 O\n0.313039 0.336526 0.610019 O\n0.577794 0.146106 0.756169 O\n0.750889 0.898432 0.013766 O\n0.852383 0.062908 0.842023 O\n0.339718 0.556319 0.350885 O\n0.100848 0.606891 0.220814 O\n0.580886 0.215852 0.590828 O\n0.019723 0.812788 0.066970 O\n0.805092 0.204149 0.666078 O\n0.277986 0.765938 0.100360 O\n0.569110 0.682210 0.098720 O\n0.093289 0.206044 0.590000 O\n0.593289 0.793956 0.910000 O\n0.069110 0.317790 0.401280 O\n0.777986 0.234062 0.399640 O\n0.519723 0.187212 0.433030 O\n0.305092 0.795851 0.833922 O\n0.080886 0.784148 0.909172 O\n0.600848 0.393109 0.279186 O\n0.839718 0.443681 0.149115 O\n0.352383 0.937092 0.657977 O\n0.250889 0.101568 0.486234 O\n0.077794 0.853894 0.743831 O\n0.641867 0.479128 0.007652 O\n0.813039 0.663474 0.889981 O\n0.235143 0.224690 0.314222 O\n0.415432 0.408465 0.158460 O\n0.942281 0.982852 0.583742 O\n",
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{
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"created_at": "2022-09-04T14:46:35.096960Z",
"structure_string": "Ca4 Mg1 B4 C2 O18\n1.0\n3.989855 9.258224 0.000000\n-3.989855 9.258224 0.000000\n0.000000 1.115814 4.432433\nCa Mg B C O\n4 1 4 2 18\ndirect\n0.391722 0.923313 0.854052 Ca\n0.923313 0.391722 0.854052 Ca\n0.608278 0.076687 0.145948 Ca\n0.076687 0.608278 0.145948 Ca\n0.000000 0.000000 0.000000 Mg\n0.258051 0.741949 0.500000 B\n0.741949 0.258051 0.500000 B\n0.096517 0.096517 0.442594 B\n0.903483 0.903483 0.557406 B\n0.693951 0.693951 0.369053 C\n0.306049 0.306049 0.630947 C\n0.097318 0.097318 0.132284 O\n0.902682 0.902682 0.867716 O\n0.204030 0.900632 0.623861 O\n0.900632 0.204030 0.623861 O\n0.795970 0.099368 0.376139 O\n0.099368 0.795970 0.376139 O\n0.397906 0.693425 0.248365 O\n0.693425 0.397906 0.248365 O\n0.602094 0.306575 0.751635 O\n0.306575 0.602094 0.751635 O\n0.572370 0.854478 0.230099 O\n0.854478 0.572370 0.230099 O\n0.427630 0.145522 0.769901 O\n0.145522 0.427630 0.769901 O\n0.167225 0.167225 0.511087 O\n0.832775 0.832775 0.488913 O\n0.656805 0.656805 0.644990 O\n0.343195 0.343195 0.355010 O\n",
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{
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"structure_string": "Mg12 Cd2 B2\n1.0\n4.806222 0.000000 0.000000\n0.000000 6.142380 0.000000\n0.000000 0.000000 11.056105\nMg Cd B\n12 2 2\ndirect\n0.000000 0.272703 0.101980 Mg\n0.000000 0.727297 0.101980 Mg\n0.000000 0.000000 0.337436 Mg\n0.500000 0.750831 0.422083 Mg\n0.500000 0.249169 0.422083 Mg\n0.500000 0.000000 0.167202 Mg\n0.000000 0.772703 0.601980 Mg\n0.000000 0.227297 0.601980 Mg\n0.000000 0.500000 0.837436 Mg\n0.500000 0.250831 0.922083 Mg\n0.500000 0.749169 0.922083 Mg\n0.500000 0.500000 0.667202 Mg\n0.000000 0.500000 0.351700 Cd\n0.000000 0.000000 0.851700 Cd\n0.500000 0.500000 0.095536 B\n0.500000 0.000000 0.595536 B\n",
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{
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"structure_string": "Cr2 Hg2 N12 Cl10\n1.0\n-2.965026 -8.041764 -0.516592\n5.481858 -9.494857 0.000000\n1.513154 -5.456284 8.519091\nCr Hg N Cl\n2 2 12 10\ndirect\n0.412176 0.423199 0.529593 Cr\n0.912176 0.135032 0.029593 Cr\n0.773392 0.750878 0.771939 Hg\n0.273392 0.203791 0.271939 Hg\n0.354443 0.648758 0.352479 N\n0.690240 0.637131 0.431456 N\n0.516688 0.326341 0.386857 N\n0.854443 0.144319 0.852479 N\n0.016688 0.270115 0.886857 N\n0.190240 0.741174 0.931456 N\n0.625613 0.275927 0.635591 N\n0.230750 0.371963 0.623020 N\n0.611065 0.688056 0.524030 N\n0.125613 0.962869 0.135591 N\n0.111065 0.676848 0.024030 N\n0.730750 0.274267 0.123020 N\n0.784319 0.883687 0.506194 Cl\n0.284319 0.325801 0.006194 Cl\n0.191136 0.110655 0.534951 Cl\n0.691136 0.663258 0.034951 Cl\n0.231185 0.207074 0.783913 Cl\n0.264336 0.611042 0.652610 Cl\n0.731185 0.277828 0.283913 Cl\n0.764336 0.972012 0.152610 Cl\n0.164458 0.763589 0.258365 Cl\n0.664458 0.313588 0.758365 Cl\n",
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{
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"id": "mp-1199210",
"created_at": "2022-09-04T14:43:03.601730Z",
"structure_string": "Li12 Mn4 P8 O24 F16\n1.0\n6.454237 -0.000010 -0.111144\n-0.000012 7.484285 0.000001\n-0.008847 0.000002 15.556084\nLi Mn P O F\n12 4 8 24 16\ndirect\n0.500091 0.499933 0.000010 Li\n0.499881 0.500062 0.499946 Li\n0.499893 0.999940 0.249991 Li\n0.500141 0.000068 0.750059 Li\n0.259346 0.235838 0.411761 Li\n0.259427 0.235616 0.911775 Li\n0.740552 0.735603 0.338231 Li\n0.740611 0.735869 0.838239 Li\n0.740631 0.764287 0.088245 Li\n0.740567 0.764306 0.588196 Li\n0.259347 0.264292 0.161746 Li\n0.259451 0.264294 0.661801 Li\n0.000059 0.499998 0.499991 Mn\n0.999975 0.999927 0.749975 Mn\n0.000016 0.500023 0.999995 Mn\n0.000038 0.000032 0.250004 Mn\n0.251194 0.839711 0.070662 P\n0.251273 0.839652 0.570668 P\n0.748809 0.339690 0.179336 P\n0.748751 0.339628 0.679326 P\n0.748759 0.160315 0.429349 P\n0.748724 0.160326 0.929331 P\n0.251283 0.660294 0.320661 P\n0.251251 0.660287 0.820650 P\n0.235644 0.540592 0.399514 O\n0.235901 0.540558 0.899541 O\n0.764101 0.040570 0.350463 O\n0.764390 0.040595 0.850485 O\n0.764152 0.459465 0.100478 O\n0.764334 0.459342 0.600465 O\n0.235859 0.959468 0.149522 O\n0.235696 0.959356 0.649535 O\n0.949036 0.273929 0.440769 O\n0.949068 0.273959 0.940758 O\n0.050911 0.773914 0.309243 O\n0.050971 0.773908 0.809231 O\n0.050879 0.726108 0.059272 O\n0.050904 0.726070 0.559244 O\n0.949112 0.226073 0.190727 O\n0.949100 0.226041 0.690758 O\n0.551953 0.264194 0.439024 O\n0.551872 0.264300 0.939004 O\n0.448113 0.764301 0.310992 O\n0.448038 0.764195 0.810965 O\n0.448072 0.735828 0.061052 O\n0.448027 0.735648 0.560966 O\n0.551907 0.235838 0.188945 O\n0.551980 0.235649 0.689031 O\n0.233503 0.386367 0.054035 F\n0.233431 0.386267 0.554030 F\n0.766434 0.886299 0.195985 F\n0.766556 0.886226 0.695978 F\n0.766373 0.613738 0.445997 F\n0.766499 0.613816 0.946012 F\n0.233437 0.113749 0.304005 F\n0.233638 0.113700 0.804003 F\n0.238255 0.974236 0.490176 F\n0.238452 0.974415 0.990227 F\n0.761569 0.474412 0.259781 F\n0.761757 0.474220 0.759829 F\n0.761720 0.025693 0.009818 F\n0.761517 0.025652 0.509822 F\n0.238280 0.525678 0.240188 F\n0.238493 0.525641 0.740183 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P",
"density": 2.7375184408200197,
"density_atomic": 0.08517040688320518,
"volume": 751.4347100368286,
"volume_molar": 7.070696243424324,
"formula_full": "Li12 Mn4 P8 O24 F16",
"formula_reduced": "Li3MnP2(O3F2)2",
"formula_anonymous": "AB2C3D4E6",
"energy": -431.62338443,
"energy_per_atom": -6.74411538171875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -401.07138443,
"band_gap": 1.7453,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.5e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.251000Z",
"spacegroup": 14
}
]
}