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{
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{
"id": "mp-1176448",
"created_at": "2022-09-04T14:47:17.039773Z",
"structure_string": "Mn12 O2 F22\n1.0\n5.233677 -0.061356 0.000000\n-0.061356 5.233677 0.000000\n0.000000 0.000000 15.713405\nMn O F\n12 2 22\ndirect\n0.000000 0.000000 0.003287 Mn\n0.000000 0.500000 0.173641 Mn\n0.000000 0.000000 0.338020 Mn\n0.000000 0.500000 0.499523 Mn\n0.000000 0.000000 0.667578 Mn\n0.000000 0.500000 0.835083 Mn\n0.500000 0.000000 0.173641 Mn\n0.500000 0.500000 0.002404 Mn\n0.500000 0.500000 0.666399 Mn\n0.500000 0.000000 0.499523 Mn\n0.500000 0.500000 0.322398 Mn\n0.500000 0.000000 0.835083 Mn\n0.304572 0.695428 0.247468 O\n0.695428 0.304572 0.247468 O\n0.199685 0.199685 0.244175 F\n0.230940 0.769060 0.087839 F\n0.236256 0.236256 0.578722 F\n0.234632 0.765368 0.418747 F\n0.235918 0.235918 0.915599 F\n0.237596 0.762404 0.751783 F\n0.266763 0.266763 0.084290 F\n0.262558 0.737442 0.584409 F\n0.263425 0.736575 0.919296 F\n0.261643 0.261643 0.748318 F\n0.271869 0.271869 0.411064 F\n0.736575 0.263425 0.919296 F\n0.737442 0.262558 0.584409 F\n0.733237 0.733237 0.084290 F\n0.728131 0.728131 0.411064 F\n0.738357 0.738357 0.748318 F\n0.765368 0.234632 0.418747 F\n0.769060 0.230940 0.087839 F\n0.762404 0.237596 0.751783 F\n0.763744 0.763744 0.578722 F\n0.764082 0.764082 0.915599 F\n0.800315 0.800315 0.244175 F\n",
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"spacegroup": 35
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{
"id": "mp-1094432",
"created_at": "2022-09-04T14:47:17.057986Z",
"structure_string": "Mg2 Zn4\n1.0\n1.472613 5.319645 0.000000\n-1.472613 5.319645 0.000000\n0.000000 1.692257 6.418808\nMg Zn\n2 4\ndirect\n0.525660 0.525660 0.205322 Mg\n0.474340 0.474340 0.794678 Mg\n0.802509 0.802509 0.142354 Zn\n0.147682 0.147682 0.468692 Zn\n0.852318 0.852318 0.531308 Zn\n0.197491 0.197491 0.857646 Zn\n",
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"density": 5.122708293938455,
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"formula_reduced": "MgZn2",
"formula_anonymous": "AB2",
"energy": -8.44935682,
"energy_per_atom": -1.4082261366666666,
"energy_above_hull": null,
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"total_magnetization": 6.41e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.201000Z",
"spacegroup": 12
},
{
"id": "mp-850774",
"created_at": "2022-09-04T14:47:17.059887Z",
"structure_string": "Li12 V16 O12 F36\n1.0\n-5.318250 2.437802 8.503284\n5.323434 2.435699 8.506822\n5.319204 9.641210 -0.101475\nLi V O F\n12 16 12 36\ndirect\n0.896178 0.216389 0.154889 Li\n0.872966 0.275443 0.570408 Li\n0.370050 0.272928 0.076111 Li\n0.873007 0.770252 0.076050 Li\n0.370704 0.774909 0.066820 Li\n0.371982 0.271241 0.577164 Li\n0.872266 0.761512 0.588440 Li\n0.089239 0.311883 0.316887 Li\n0.589556 0.806445 0.320234 Li\n0.375667 0.771873 0.569603 Li\n0.089459 0.308067 0.817171 Li\n0.590339 0.806758 0.818725 Li\n0.737626 0.007589 0.240018 V\n0.998779 0.503880 0.495222 V\n0.745151 0.502732 0.250418 V\n0.739721 0.009537 0.739315 V\n0.000079 0.007649 0.006619 V\n0.503544 0.504671 0.006473 V\n0.998114 0.502312 0.994079 V\n0.746799 0.497608 0.754540 V\n0.003135 0.002937 0.509040 V\n0.503421 0.503626 0.507438 V\n0.239122 0.510199 0.238178 V\n0.498485 0.003994 0.495745 V\n0.247454 0.999209 0.250299 V\n0.240228 0.509238 0.739350 V\n0.498198 0.003949 0.994623 V\n0.245618 0.001284 0.750928 V\n0.565851 0.046139 0.122038 O\n0.927325 0.440187 0.382314 O\n0.567176 0.046984 0.621795 O\n0.078553 0.050321 0.129340 O\n0.579525 0.550891 0.127861 O\n0.927527 0.449251 0.872908 O\n0.580799 0.549062 0.630215 O\n0.078828 0.050497 0.629800 O\n0.067565 0.544781 0.121922 O\n0.427146 0.940929 0.382215 O\n0.068583 0.547799 0.620580 O\n0.427476 0.940483 0.881182 O\n0.696868 0.251519 0.117572 F\n0.887582 0.415563 0.137687 F\n0.626456 0.057943 0.376308 F\n0.813397 0.250390 0.383148 F\n0.700570 0.252228 0.613915 F\n0.880107 0.923335 0.128559 F\n0.382375 0.422314 0.128988 F\n0.888806 0.416720 0.637369 F\n0.197146 0.249599 0.122105 F\n0.697279 0.751256 0.123345 F\n0.624320 0.060799 0.874267 F\n0.811732 0.249625 0.881090 F\n0.114617 0.085371 0.364830 F\n0.621458 0.580587 0.370700 F\n0.302465 0.252023 0.383997 F\n0.802247 0.751516 0.385098 F\n0.427510 0.439274 0.383272 F\n0.928074 0.951384 0.371881 F\n0.882238 0.919486 0.629417 F\n0.382283 0.421215 0.630228 F\n0.197143 0.755343 0.115107 F\n0.693985 0.751061 0.624146 F\n0.197322 0.250459 0.623803 F\n0.388249 0.914788 0.137070 F\n0.124408 0.560357 0.373557 F\n0.312461 0.751078 0.389862 F\n0.618327 0.583458 0.868384 F\n0.121974 0.079682 0.871818 F\n0.302143 0.251827 0.883509 F\n0.802204 0.752038 0.885201 F\n0.428803 0.438287 0.883879 F\n0.928668 0.937766 0.884872 F\n0.199723 0.753444 0.615899 F\n0.385399 0.918597 0.635916 F\n0.127423 0.558863 0.875715 F\n0.311954 0.751593 0.889259 F\n",
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"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.365716513437374,
"density_atomic": 0.08681946426165646,
"volume": 875.379739397507,
"volume_molar": 6.936394748820928,
"formula_full": "Li12 V16 O12 F36",
"formula_reduced": "Li3V4(OF3)3",
"formula_anonymous": "A3B3C4D9",
"energy": -519.67399344,
"energy_per_atom": -6.8378157031578946,
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"energy_uncorrected": -467.59799344,
"band_gap": 0.8955,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.044000Z",
"spacegroup": 1
},
{
"id": "mp-1023297",
"created_at": "2022-09-04T14:47:17.060488Z",
"structure_string": "Mg12 Al2 W2\n1.0\n4.823455 0.000000 0.000000\n0.000000 6.118588 0.000000\n0.000000 0.000000 10.676784\nMg Al W\n12 2 2\ndirect\n0.000000 0.261945 0.086609 Mg\n0.000000 0.738055 0.086609 Mg\n0.000000 0.000000 0.332994 Mg\n0.500000 0.746083 0.418643 Mg\n0.500000 0.253917 0.418643 Mg\n0.500000 0.000000 0.166907 Mg\n0.000000 0.761945 0.586609 Mg\n0.000000 0.238055 0.586609 Mg\n0.000000 0.500000 0.832994 Mg\n0.500000 0.246083 0.918643 Mg\n0.500000 0.753917 0.918643 Mg\n0.500000 0.500000 0.666907 Mg\n0.000000 0.500000 0.312297 Al\n0.000000 0.000000 0.812297 Al\n0.500000 0.500000 0.177298 W\n0.500000 0.000000 0.677298 W\n",
"nsites": 16,
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"elements": [
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"W"
],
"chemical_system": "Al-Mg-W",
"density": 3.7590084032316375,
"density_atomic": 0.050777356113964,
"volume": 315.1010849026842,
"volume_molar": 11.859894293204219,
"formula_full": "Mg12 Al2 W2",
"formula_reduced": "Mg6AlW",
"formula_anonymous": "ABC6",
"energy": -48.91827959,
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"spacegroup": 38
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{
"id": "mp-1216199",
"created_at": "2022-09-04T14:47:17.069286Z",
"structure_string": "Y5 B4 Rh15\n1.0\n4.219022 0.000000 0.000000\n0.000000 4.219022 0.000000\n0.000000 0.000000 20.633774\nY B Rh\n5 4 15\ndirect\n0.000000 0.000000 0.903366 Y\n0.000000 0.000000 0.096634 Y\n0.000000 0.000000 0.298976 Y\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.701024 Y\n0.500000 0.500000 0.189503 B\n0.500000 0.500000 0.397677 B\n0.500000 0.500000 0.602323 B\n0.500000 0.500000 0.810497 B\n0.500000 0.500000 0.909892 Rh\n0.500000 0.500000 0.090108 Rh\n0.500000 0.500000 0.296032 Rh\n0.500000 0.500000 0.500000 Rh\n0.500000 0.500000 0.703968 Rh\n0.500000 0.000000 0.000000 Rh\n0.500000 0.000000 0.197678 Rh\n0.500000 0.000000 0.399350 Rh\n0.500000 0.000000 0.600650 Rh\n0.500000 0.000000 0.802322 Rh\n0.000000 0.500000 0.000000 Rh\n0.000000 0.500000 0.197678 Rh\n0.000000 0.500000 0.399350 Rh\n0.000000 0.500000 0.600650 Rh\n0.000000 0.500000 0.802322 Rh\n",
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"density": 9.184020316512,
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"energy": -186.85492032,
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"spacegroup": 123
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{
"id": "mp-559161",
"created_at": "2022-09-04T14:47:17.076525Z",
"structure_string": "Cr1 Cd1 F6\n1.0\n5.017414 -2.652959 0.000000\n5.017414 2.652959 0.000000\n3.614660 0.000000 4.375713\nCr Cd F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cd\n0.090828 0.353258 0.782276 F\n0.782276 0.090828 0.353258 F\n0.646742 0.217724 0.909172 F\n0.217724 0.909172 0.646742 F\n0.909172 0.646742 0.217724 F\n0.353258 0.782276 0.090828 F\n",
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"formula_full": "Cr1 Cd1 F6",
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{
"id": "mp-727162",
"created_at": "2022-09-04T14:47:17.073031Z",
"structure_string": "Mg8 P8 O32\n1.0\n3.998276 9.428772 0.000000\n-3.998276 9.428772 0.000000\n0.000000 2.610081 8.532827\nMg P O\n8 8 32\ndirect\n0.546293 0.453707 0.250000 Mg\n0.453707 0.546293 0.750000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.578764 0.795100 0.059806 Mg\n0.204900 0.421236 0.440194 Mg\n0.421236 0.204900 0.940194 Mg\n0.795100 0.578764 0.559806 Mg\n0.235689 0.143600 0.265383 P\n0.856400 0.764311 0.234617 P\n0.764311 0.856400 0.734617 P\n0.143600 0.235689 0.765383 P\n0.418602 0.774870 0.415001 P\n0.225130 0.581398 0.084999 P\n0.581398 0.225130 0.584999 P\n0.774870 0.418602 0.915001 P\n0.237497 0.985249 0.370097 O\n0.014751 0.762503 0.129903 O\n0.762503 0.014751 0.629903 O\n0.985249 0.237497 0.870097 O\n0.286995 0.194921 0.370536 O\n0.805079 0.713005 0.129464 O\n0.713005 0.805079 0.629464 O\n0.194921 0.286995 0.870536 O\n0.049408 0.301423 0.207693 O\n0.698577 0.950592 0.292307 O\n0.950592 0.698577 0.792307 O\n0.301423 0.049408 0.707693 O\n0.389678 0.049282 0.129354 O\n0.950718 0.610322 0.370646 O\n0.610322 0.950718 0.870646 O\n0.049282 0.389678 0.629354 O\n0.500370 0.679695 0.264100 O\n0.320305 0.499630 0.235900 O\n0.499630 0.320305 0.735900 O\n0.679695 0.500370 0.764100 O\n0.551672 0.778572 0.458481 O\n0.221428 0.448328 0.041519 O\n0.448328 0.221428 0.541519 O\n0.778572 0.551672 0.958481 O\n0.360495 0.693221 0.551034 O\n0.306779 0.639505 0.948966 O\n0.639505 0.306779 0.448966 O\n0.693221 0.360495 0.051034 O\n0.363974 0.863180 0.962912 O\n0.136820 0.636026 0.537088 O\n0.636026 0.136820 0.037088 O\n0.863180 0.363974 0.462912 O\n",
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"volume": 643.3552367186829,
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"formula_full": "Mg8 P8 O32",
"formula_reduced": "MgPO4",
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"energy": -337.72123365,
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"spacegroup": 15
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{
"id": "mp-33797",
"created_at": "2022-09-04T14:47:17.113346Z",
"structure_string": "Sr1 Ru2 O6\n1.0\n-2.735598 2.736951 3.860577\n2.735598 -2.736951 3.860577\n2.735598 2.736951 -3.860577\nSr Ru O\n1 2 6\ndirect\n0.502459 0.500000 0.002459 Sr\n0.249770 0.750458 0.499312 Ru\n0.748855 0.249542 0.499312 Ru\n0.526711 0.025658 0.997757 O\n0.526711 0.528954 0.501052 O\n0.433872 0.000000 0.433872 O\n0.048426 0.500000 0.548426 O\n0.972098 0.974342 0.501052 O\n0.972098 0.471046 0.997757 O\n",
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"density": 5.540267413692135,
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"formula_full": "Sr1 Ru2 O6",
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"energy": -65.65468071000001,
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{
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{
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"structure_string": "Cr4 Si4 W4\n1.0\n2.410766 -4.237838 0.000000\n2.410766 4.237838 0.000000\n0.000000 0.000000 7.666302\nCr Si W\n4 4 4\ndirect\n0.003099 0.996901 0.248066 Cr\n0.003099 0.996901 0.751934 Cr\n0.823858 0.661530 0.000000 Cr\n0.338470 0.176142 0.000000 Cr\n0.826364 0.173636 0.000000 Si\n0.169224 0.336212 0.500000 Si\n0.663788 0.830776 0.500000 Si\n0.168724 0.831276 0.500000 Si\n0.334238 0.665762 0.189819 W\n0.667210 0.332790 0.321776 W\n0.667210 0.332790 0.678224 W\n0.334238 0.665762 0.810181 W\n",
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"formula_full": "Cr4 Si4 W4",
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{
"id": "mp-1175947",
"created_at": "2022-09-04T14:47:17.160495Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.918419 0.000000 0.000000\n-2.872005 7.149174 0.000000\n-2.954429 -2.275973 6.831482\nLi Mn Co O\n9 2 5 16\ndirect\n0.509175 0.378518 0.129905 Li\n0.489451 0.870356 0.619219 Li\n0.500113 0.748941 0.249571 Li\n0.497206 0.250415 0.747136 Li\n0.509040 0.128658 0.381395 Li\n0.491855 0.621270 0.867556 Li\n0.500434 0.499485 0.503055 Li\n0.499780 0.000606 0.002595 Li\n0.001285 0.497669 0.498880 Li\n0.995822 0.998921 0.000607 Mn\n0.004122 0.376978 0.127926 Mn\n0.996161 0.872760 0.620871 Co\n0.994573 0.743215 0.256976 Co\n0.001226 0.259690 0.743606 Co\n0.004684 0.132392 0.382315 Co\n0.002682 0.624848 0.866442 Co\n0.216255 0.116796 0.874607 O\n0.231295 0.608430 0.351523 O\n0.228900 0.492367 0.999798 O\n0.231030 0.996049 0.491574 O\n0.218632 0.875241 0.117279 O\n0.240752 0.361619 0.623950 O\n0.224405 0.240666 0.230178 O\n0.226821 0.755298 0.754041 O\n0.768370 0.639391 0.373391 O\n0.781653 0.135055 0.897133 O\n0.767414 0.003500 0.506452 O\n0.779198 0.497224 0.007843 O\n0.765981 0.374017 0.638971 O\n0.772886 0.882796 0.121887 O\n0.768758 0.766576 0.766859 O\n0.780043 0.250251 0.246458 O\n",
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{
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}