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{
"id": "mp-849540",
"created_at": "2022-09-04T14:44:16.094122Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n6.348340 0.000000 0.000000\n0.000000 8.235421 0.000000\n0.000000 4.095580 7.209756\nLi Mn B O\n4 6 6 18\ndirect\n0.500000 0.723665 0.299501 Li\n0.000000 0.976717 0.724159 Li\n0.000000 0.302102 0.977734 Li\n0.500000 0.302756 0.980476 Li\n0.751449 0.637419 0.012642 Mn\n0.248551 0.637419 0.012642 Mn\n0.750352 0.358251 0.620636 Mn\n0.249648 0.358251 0.620636 Mn\n0.250743 0.002146 0.369865 Mn\n0.749257 0.002146 0.369865 Mn\n0.500000 0.341356 0.327107 B\n0.000000 0.321248 0.332503 B\n0.500000 0.663670 0.664851 B\n0.000000 0.656414 0.676147 B\n0.250638 0.008349 0.999617 B\n0.749362 0.008349 0.999617 B\n0.269044 0.905459 0.190690 O\n0.730956 0.905459 0.190690 O\n0.500000 0.536258 0.212834 O\n0.500000 0.855126 0.541022 O\n0.000000 0.509320 0.218360 O\n0.000000 0.849341 0.562178 O\n0.232770 0.918263 0.898097 O\n0.767230 0.918263 0.898097 O\n0.500000 0.224581 0.250911 O\n0.500000 0.547800 0.586823 O\n0.000000 0.199232 0.258398 O\n0.000000 0.533320 0.608505 O\n0.500000 0.265907 0.517615 O\n0.000000 0.243497 0.526113 O\n0.500000 0.590431 0.854540 O\n0.000000 0.584438 0.867292 O\n0.749891 0.203438 0.910990 O\n0.250109 0.203438 0.910990 O\n",
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"formula_full": "Li4 Mn6 B6 O18",
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{
"id": "mp-849541",
"created_at": "2022-09-04T14:44:00.941161Z",
"structure_string": "Li8 V8 F28\n1.0\n5.301709 0.000000 0.000000\n0.000000 7.700178 0.000000\n0.000000 0.000000 12.459632\nLi V F\n8 8 28\ndirect\n0.883463 0.252072 0.072643 Li\n0.875891 0.753520 0.181078 Li\n0.375891 0.253520 0.318922 Li\n0.383463 0.752072 0.427357 Li\n0.616537 0.252072 0.572643 Li\n0.624109 0.753520 0.681078 Li\n0.124109 0.253520 0.818922 Li\n0.116537 0.752072 0.927357 Li\n0.352519 0.528207 0.121957 V\n0.365350 0.992682 0.127680 V\n0.865350 0.492682 0.372320 V\n0.852519 0.028207 0.378043 V\n0.147481 0.528207 0.621957 V\n0.134650 0.992682 0.627680 V\n0.634650 0.492682 0.872320 V\n0.647481 0.028207 0.878043 V\n0.686237 0.461192 0.054199 F\n0.703698 0.031044 0.045079 F\n0.114168 0.730925 0.076021 F\n0.235640 0.266840 0.115691 F\n0.532556 0.748320 0.157342 F\n0.059793 0.550914 0.231619 F\n0.035257 0.952287 0.240589 F\n0.535257 0.452287 0.259411 F\n0.559793 0.050914 0.268381 F\n0.032556 0.248320 0.342658 F\n0.735640 0.766840 0.384309 F\n0.614168 0.230925 0.423979 F\n0.203698 0.531044 0.454921 F\n0.186237 0.961192 0.445801 F\n0.813763 0.461192 0.554199 F\n0.796302 0.031044 0.545079 F\n0.385832 0.730925 0.576021 F\n0.264360 0.266840 0.615691 F\n0.967444 0.748320 0.657342 F\n0.440207 0.550914 0.731619 F\n0.464743 0.952287 0.740589 F\n0.964743 0.452287 0.759411 F\n0.940207 0.050914 0.768381 F\n0.467444 0.248320 0.842658 F\n0.764360 0.766840 0.884309 F\n0.885832 0.230925 0.923979 F\n0.296302 0.531044 0.954921 F\n0.313763 0.961192 0.945801 F\n",
"nsites": 44,
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"elements": [
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"V",
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"density": 3.248306380234672,
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"volume": 508.65330016245133,
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"formula_full": "Li8 V8 F28",
"formula_reduced": "Li2V2F7",
"formula_anonymous": "A2B2C7",
"energy": -276.40566149,
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"updated_at": "2021-11-28T01:36:21.691000Z",
"spacegroup": 33
},
{
"id": "mp-849542",
"created_at": "2022-09-04T14:43:18.942413Z",
"structure_string": "Li4 Mn2 V2 P4 H4 O20\n1.0\n5.397578 0.000000 0.000000\n-2.067432 7.177821 0.000000\n-1.801904 -3.253313 9.587879\nLi Mn V P H O\n4 2 2 4 4 20\ndirect\n0.475934 0.051790 0.873902 Li\n0.974701 0.540736 0.372487 Li\n0.025299 0.459264 0.627513 Li\n0.524066 0.948210 0.126098 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.473514 0.605332 0.841050 P\n0.024882 0.886411 0.657497 P\n0.975118 0.113589 0.342503 P\n0.526486 0.394668 0.158950 P\n0.612802 0.327511 0.678337 H\n0.117587 0.845383 0.179086 H\n0.882413 0.154617 0.820914 H\n0.387198 0.672489 0.321663 H\n0.867577 0.187414 0.917012 O\n0.367848 0.712995 0.417765 O\n0.647716 0.477101 0.860370 O\n0.309147 0.998008 0.646698 O\n0.171417 0.000443 0.371762 O\n0.815363 0.488836 0.145655 O\n0.422890 0.613561 0.691437 O\n0.607401 0.820446 0.947269 O\n0.925586 0.109276 0.189257 O\n0.082316 0.325761 0.443032 O\n0.917684 0.674239 0.556968 O\n0.074414 0.890724 0.810743 O\n0.392599 0.179554 0.052731 O\n0.577110 0.386439 0.308563 O\n0.184637 0.511164 0.854345 O\n0.828583 0.999557 0.628238 O\n0.690853 0.001992 0.353302 O\n0.352284 0.522899 0.139630 O\n0.632152 0.287005 0.582235 O\n0.132423 0.812586 0.082988 O\n",
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"elements": [
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"V",
"P",
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],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.0730418379636646,
"density_atomic": 0.09691442099913736,
"volume": 371.4617456190595,
"volume_molar": 6.213874775203584,
"formula_full": "Li4 Mn2 V2 P4 H4 O20",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -264.65289725,
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"updated_at": "2021-11-28T01:36:06.635000Z",
"spacegroup": 2
},
{
"id": "mp-849544",
"created_at": "2022-09-04T14:44:09.873668Z",
"structure_string": "Li16 Fe12 O4 F32\n1.0\n5.316078 0.000000 0.000000\n0.000000 5.762092 0.000000\n0.000000 0.000000 24.300010\nLi Fe O F\n16 12 4 32\ndirect\n0.996656 0.988466 0.573886 Li\n0.996656 0.988466 0.426114 Li\n0.551270 0.998695 0.782174 Li\n0.551270 0.998695 0.217826 Li\n0.051270 0.001305 0.717826 Li\n0.051270 0.001305 0.282174 Li\n0.496656 0.011534 0.073886 Li\n0.496656 0.011534 0.926114 Li\n0.483288 0.379697 0.435661 Li\n0.483288 0.379697 0.564339 Li\n0.936900 0.504028 0.217102 Li\n0.936900 0.504028 0.782898 Li\n0.436900 0.495972 0.717102 Li\n0.436900 0.495972 0.282898 Li\n0.983288 0.620303 0.064339 Li\n0.983288 0.620303 0.935661 Li\n0.467044 0.918758 0.500000 Fe\n0.000053 0.993871 0.138327 Fe\n0.000053 0.993871 0.861673 Fe\n0.500053 0.006129 0.638327 Fe\n0.500053 0.006129 0.361673 Fe\n0.967044 0.081242 0.000000 Fe\n0.990773 0.385336 0.500000 Fe\n0.494730 0.485247 0.142156 Fe\n0.494730 0.485247 0.857844 Fe\n0.994730 0.514753 0.642156 Fe\n0.994730 0.514753 0.357844 Fe\n0.490773 0.614664 0.000000 Fe\n0.344615 0.062045 0.433050 O\n0.344615 0.062045 0.566950 O\n0.844615 0.937955 0.933050 O\n0.844615 0.937955 0.066950 O\n0.290528 0.732722 0.101047 F\n0.290528 0.732722 0.898953 F\n0.733554 0.743366 0.177193 F\n0.733554 0.743366 0.822807 F\n0.364243 0.944703 0.000000 F\n0.190685 0.973692 0.210463 F\n0.190685 0.973692 0.789537 F\n0.690685 0.026308 0.710463 F\n0.690685 0.026308 0.289537 F\n0.864243 0.055297 0.500000 F\n0.233554 0.256634 0.677193 F\n0.233554 0.256634 0.322807 F\n0.790528 0.267278 0.601047 F\n0.790528 0.267278 0.398953 F\n0.282954 0.220424 0.890639 F\n0.282954 0.220424 0.109361 F\n0.748126 0.244964 0.177322 F\n0.748126 0.244964 0.822678 F\n0.125261 0.460431 0.000000 F\n0.288828 0.477321 0.214073 F\n0.288828 0.477321 0.785927 F\n0.184151 0.553291 0.560269 F\n0.184151 0.553291 0.439731 F\n0.684151 0.446709 0.060269 F\n0.684151 0.446709 0.939731 F\n0.788828 0.522679 0.714073 F\n0.788828 0.522679 0.285927 F\n0.625261 0.539569 0.500000 F\n0.248126 0.755036 0.677322 F\n0.248126 0.755036 0.322678 F\n0.782954 0.779576 0.609361 F\n0.782954 0.779576 0.390639 F\n",
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"elements": [
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"volume": 744.3513578360819,
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"formula_full": "Li16 Fe12 O4 F32",
"formula_reduced": "Li4Fe3OF8",
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"updated_at": "2021-11-28T01:36:26.847000Z",
"spacegroup": 31
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{
"id": "mp-849545",
"created_at": "2022-09-04T14:45:53.261088Z",
"structure_string": "Mn12 O7 F17\n1.0\n5.394634 0.000000 0.000000\n0.151687 5.433356 0.000000\n1.471144 1.389352 14.959679\nMn O F\n12 7 17\ndirect\n0.013070 0.093139 0.001034 Mn\n0.537435 0.905436 0.162942 Mn\n0.980629 0.103608 0.327584 Mn\n0.523210 0.983708 0.508458 Mn\n0.062037 0.021230 0.662772 Mn\n0.568226 0.954604 0.827686 Mn\n0.985978 0.590009 0.168327 Mn\n0.485722 0.423427 0.996040 Mn\n0.405899 0.488814 0.656973 Mn\n0.036401 0.519451 0.510401 Mn\n0.441707 0.457671 0.326099 Mn\n0.038255 0.576490 0.838871 Mn\n0.843753 0.845858 0.085355 O\n0.221551 0.753699 0.598727 O\n0.892427 0.820971 0.758494 O\n0.670590 0.640822 0.234029 O\n0.180610 0.357788 0.929037 O\n0.287772 0.251289 0.585852 O\n0.129789 0.373241 0.258233 O\n0.210406 0.873869 0.244312 F\n0.872470 0.826468 0.412725 F\n0.203925 0.866275 0.917106 F\n0.316206 0.620172 0.098624 F\n0.705854 0.659066 0.580053 F\n0.715633 0.652457 0.912857 F\n0.376570 0.688174 0.766240 F\n0.359787 0.702502 0.425467 F\n0.821249 0.337975 0.074267 F\n0.701823 0.289804 0.409228 F\n0.575253 0.242322 0.730603 F\n0.208236 0.216375 0.416006 F\n0.341131 0.111639 0.078472 F\n0.075979 0.306491 0.748915 F\n0.819654 0.159579 0.571830 F\n0.709130 0.155998 0.922208 F\n0.681638 0.129579 0.254175 F\n",
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"formula_full": "Mn12 O7 F17",
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"energy": -268.73552240000004,
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"spacegroup": 1
},
{
"id": "mp-849546",
"created_at": "2022-09-04T14:48:30.325810Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n6.347708 0.000000 0.000000\n-0.172944 8.259541 0.000000\n-2.588753 -3.992205 7.131935\nLi Mn B O\n4 6 6 18\ndirect\n0.102144 0.020932 0.723130 Li\n0.615184 0.029374 0.724654 Li\n0.386903 0.273107 0.297031 Li\n0.240909 0.699785 0.982894 Li\n0.333545 0.629318 0.621806 Mn\n0.835080 0.629236 0.626191 Mn\n0.987103 0.373562 0.026874 Mn\n0.495564 0.375493 0.019054 Mn\n0.686815 0.991093 0.336962 Mn\n0.187963 0.989128 0.369127 Mn\n0.579693 0.321029 0.656550 B\n0.103955 0.339916 0.680300 B\n0.412598 0.668385 0.343292 B\n0.922688 0.685314 0.340536 B\n0.476049 0.996496 0.978997 B\n0.002208 0.989450 0.999273 B\n0.419742 0.085394 0.872475 O\n0.931982 0.085172 0.898835 O\n0.500001 0.129258 0.531421 O\n0.028270 0.149645 0.564702 O\n0.674987 0.375828 0.841780 O\n0.183681 0.418498 0.873431 O\n0.561723 0.100926 0.170807 O\n0.107261 0.090938 0.193503 O\n0.557774 0.437243 0.578339 O\n0.097113 0.457342 0.603453 O\n0.440917 0.803600 0.893177 O\n0.979840 0.800457 0.905955 O\n0.323141 0.480086 0.241790 O\n0.811728 0.505119 0.228051 O\n0.043447 0.753268 0.530051 O\n0.524416 0.749606 0.539215 O\n0.389524 0.778576 0.259273 O\n0.914238 0.803739 0.263445 O\n",
"nsites": 34,
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"elements": [
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"volume": 373.92132187078244,
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"formula_full": "Li4 Mn6 B6 O18",
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{
"id": "mp-849547",
"created_at": "2022-09-04T14:47:36.090818Z",
"structure_string": "Li10 Cr8 O16\n1.0\n2.967054 -5.287213 0.000000\n2.967054 5.287213 0.000000\n0.000000 0.000000 9.963387\nLi Cr O\n10 8 16\ndirect\n0.114665 0.324409 0.062847 Li\n0.675591 0.885335 0.062847 Li\n0.705168 0.294832 0.050292 Li\n0.816282 0.183718 0.276921 Li\n0.510983 0.489017 0.986755 Li\n0.294832 0.705168 0.550292 Li\n0.489017 0.510983 0.486755 Li\n0.324409 0.114665 0.562847 Li\n0.183718 0.816282 0.776921 Li\n0.885335 0.675591 0.562847 Li\n0.838066 0.161934 0.526410 Cr\n0.684009 0.820870 0.785832 Cr\n0.161934 0.838066 0.026410 Cr\n0.820870 0.684009 0.285832 Cr\n0.179130 0.315991 0.785832 Cr\n0.317073 0.682927 0.285856 Cr\n0.682927 0.317073 0.785856 Cr\n0.315991 0.179130 0.285832 Cr\n0.482390 0.517610 0.175455 O\n0.168126 0.356570 0.401927 O\n0.012302 0.987698 0.674294 O\n0.006019 0.468370 0.667762 O\n0.844698 0.155302 0.900036 O\n0.643430 0.831874 0.401927 O\n0.531630 0.993981 0.667762 O\n0.356250 0.643750 0.898729 O\n0.643750 0.356250 0.398729 O\n0.468370 0.006019 0.167762 O\n0.993981 0.531630 0.167762 O\n0.155302 0.844698 0.400036 O\n0.517610 0.482390 0.675455 O\n0.356570 0.168126 0.901927 O\n0.987698 0.012302 0.174294 O\n0.831874 0.643430 0.901927 O\n",
"nsites": 34,
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"formula_full": "Li10 Cr8 O16",
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}