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{
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{
"id": "mp-851091",
"created_at": "2022-09-04T14:44:30.369615Z",
"structure_string": "Li6 Mn8 B8 O24\n1.0\n-7.925212 0.000000 0.000000\n-1.205947 -8.198276 0.000000\n3.687774 2.887245 7.760122\nLi Mn B O\n6 8 8 24\ndirect\n0.051824 0.625210 0.811192 Li\n0.288510 0.371903 0.300686 Li\n0.442724 0.872133 0.191834 Li\n0.538610 0.123604 0.796486 Li\n0.690522 0.619789 0.689609 Li\n0.803504 0.876199 0.307288 Li\n0.155486 0.086137 0.330266 Mn\n0.084492 0.664757 0.177957 Mn\n0.330759 0.417532 0.680701 Mn\n0.590552 0.163803 0.176259 Mn\n0.398916 0.840252 0.813697 Mn\n0.668677 0.572088 0.313145 Mn\n0.921819 0.322659 0.833128 Mn\n0.841665 0.913009 0.672929 Mn\n0.085307 0.655217 0.500523 B\n0.337828 0.409651 0.005758 B\n0.169724 0.086713 0.000596 B\n0.583404 0.158866 0.507677 B\n0.418167 0.833359 0.487359 B\n0.829832 0.905275 0.001121 B\n0.664001 0.598388 0.989972 B\n0.919590 0.354130 0.506603 B\n0.120821 0.176515 0.136904 O\n0.094704 0.277692 0.530312 O\n0.062854 0.093623 0.836587 O\n0.160269 0.580063 0.380158 O\n0.177191 0.645265 0.667210 O\n0.433621 0.397573 0.169949 O\n0.169993 0.499556 0.976095 O\n0.422862 0.257460 0.482978 O\n0.335245 0.990896 0.023463 O\n0.309521 0.840886 0.321238 O\n0.408680 0.333683 0.881139 O\n0.635778 0.060482 0.372104 O\n0.367543 0.928300 0.621555 O\n0.610949 0.687955 0.126606 O\n0.687613 0.150095 0.672744 O\n0.665318 0.998741 0.970845 O\n0.584503 0.740302 0.512678 O\n0.836647 0.522790 0.013097 O\n0.547844 0.594542 0.821277 O\n0.806036 0.347552 0.341366 O\n0.865815 0.437956 0.643688 O\n0.929582 0.898458 0.167708 O\n0.916549 0.743192 0.466802 O\n0.886560 0.810374 0.868490 O\n",
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"elements": [
"Li",
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"B",
"O"
],
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"density": 3.1340974288420953,
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"volume": 504.19899131100397,
"volume_molar": 6.600776732010616,
"formula_full": "Li6 Mn8 B8 O24",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -370.1450065,
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},
{
"id": "mp-851092",
"created_at": "2022-09-04T14:46:13.426459Z",
"structure_string": "Ti3 V1 Fe2 P6 O24\n1.0\n7.401492 -4.343331 0.000000\n7.401492 4.343331 0.000000\n4.852746 0.000000 7.077956\nTi V Fe P O\n3 1 2 6 24\ndirect\n0.644581 0.644581 0.644581 Ti\n0.856803 0.856803 0.856803 Ti\n0.354483 0.354483 0.354483 Ti\n0.140763 0.140763 0.140763 V\n0.001210 0.001210 0.001210 Fe\n0.500838 0.500838 0.500838 Fe\n0.543362 0.955428 0.248978 P\n0.248978 0.543362 0.955428 P\n0.955428 0.248978 0.543362 P\n0.043624 0.747858 0.457976 P\n0.747858 0.457976 0.043624 P\n0.457976 0.043624 0.747858 P\n0.315144 0.496962 0.118446 O\n0.118446 0.315144 0.496962 O\n0.496962 0.118446 0.315144 O\n0.740642 0.943136 0.089950 O\n0.391053 0.989723 0.186813 O\n0.564254 0.761026 0.413256 O\n0.089950 0.740642 0.943136 O\n0.413256 0.564254 0.761026 O\n0.997771 0.814497 0.618448 O\n0.761026 0.413256 0.564254 O\n0.052170 0.902797 0.264299 O\n0.814497 0.618448 0.997771 O\n0.186813 0.391053 0.989723 O\n0.943136 0.089950 0.740642 O\n0.238208 0.586040 0.447489 O\n0.989723 0.186813 0.391053 O\n0.586040 0.447489 0.238208 O\n0.902797 0.264299 0.052170 O\n0.447489 0.238208 0.586040 O\n0.618448 0.997771 0.814497 O\n0.264299 0.052170 0.902797 O\n0.510562 0.883811 0.677587 O\n0.883811 0.677587 0.510562 O\n0.677587 0.510562 0.883811 O\n",
"nsites": 36,
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"elements": [
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"O"
],
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"density": 3.1967098998888805,
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"volume": 455.0719383758958,
"volume_molar": 7.612520191182473,
"formula_full": "Ti3 V1 Fe2 P6 O24",
"formula_reduced": "Ti3VFe2(PO4)6",
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"energy": -301.600057,
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"updated_at": "2021-11-28T01:37:29.327000Z",
"spacegroup": 146
},
{
"id": "mp-851093",
"created_at": "2022-09-04T14:39:49.720143Z",
"structure_string": "Ni6 P8 O28\n1.0\n6.339155 0.047984 -0.153246\n-0.346387 8.501610 -0.037632\n-0.298996 -3.152104 9.478462\nNi P O\n6 8 28\ndirect\n0.000000 0.500000 0.500000 Ni\n0.299066 0.896732 0.630693 Ni\n0.354371 0.879154 0.060323 Ni\n0.500000 0.500000 0.000000 Ni\n0.645629 0.120846 0.939677 Ni\n0.700934 0.103268 0.369307 Ni\n0.158289 0.201049 0.005977 P\n0.187754 0.175654 0.302957 P\n0.271508 0.550124 0.723397 P\n0.481001 0.747603 0.316924 P\n0.518999 0.252397 0.683076 P\n0.728492 0.449876 0.276603 P\n0.812246 0.824346 0.697043 P\n0.841711 0.798951 0.994023 P\n0.047850 0.858865 0.082411 O\n0.013953 0.082968 0.352144 O\n0.057470 0.448588 0.678508 O\n0.097966 0.213026 0.163596 O\n0.236029 0.371298 0.006151 O\n0.225018 0.346435 0.415394 O\n0.264355 0.661447 0.628882 O\n0.313035 0.813448 0.418860 O\n0.329763 0.634914 0.880928 O\n0.322704 0.133299 0.643247 O\n0.330798 0.070697 0.966452 O\n0.410037 0.705596 0.158329 O\n0.390436 0.081893 0.264068 O\n0.460568 0.428953 0.670057 O\n0.539432 0.571047 0.329943 O\n0.609564 0.918107 0.735932 O\n0.589963 0.294404 0.841671 O\n0.669202 0.929303 0.033548 O\n0.677296 0.866701 0.356753 O\n0.670237 0.365086 0.119072 O\n0.686965 0.186552 0.581140 O\n0.735645 0.338553 0.371118 O\n0.774982 0.653565 0.584606 O\n0.763971 0.628702 0.993849 O\n0.902034 0.786974 0.836404 O\n0.942530 0.551412 0.321492 O\n0.986047 0.917032 0.647856 O\n0.952150 0.141135 0.917589 O\n",
"nsites": 42,
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"elements": [
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"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 3.4142232921124887,
"density_atomic": 0.08240590031066734,
"volume": 509.6722424202816,
"volume_molar": 7.307899965047092,
"formula_full": "Ni6 P8 O28",
"formula_reduced": "Ni3(P2O7)2",
"formula_anonymous": "A3B4C14",
"energy": -304.58917605,
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"updated_at": "2021-11-28T01:34:43.344000Z",
"spacegroup": 2
},
{
"id": "mp-851094",
"created_at": "2022-09-04T14:42:49.857337Z",
"structure_string": "Ti7 Cr12 O48\n1.0\n5.042519 0.000000 0.000000\n-0.030824 10.484555 0.000000\n-0.326920 -0.058707 17.453915\nTi Cr O\n7 12 48\ndirect\n0.093899 0.258800 0.252024 Ti\n0.257182 0.080181 0.973123 Ti\n0.285506 0.929938 0.476427 Ti\n0.715173 0.432624 0.523801 Ti\n0.736559 0.572670 0.019431 Ti\n0.744377 0.915448 0.035362 Ti\n0.925258 0.747291 0.752063 Ti\n0.202567 0.755704 0.943175 Cr\n0.205560 0.022002 0.657048 Cr\n0.210379 0.474735 0.653328 Cr\n0.268622 0.527289 0.154176 Cr\n0.271034 0.973081 0.160448 Cr\n0.262516 0.252045 0.445468 Cr\n0.735222 0.751579 0.553990 Cr\n0.721005 0.025148 0.846820 Cr\n0.734186 0.479244 0.842114 Cr\n0.793999 0.524671 0.343481 Cr\n0.785377 0.978038 0.345677 Cr\n0.786859 0.246988 0.058949 Cr\n0.060034 0.221936 0.995336 O\n0.046401 0.607824 0.368195 O\n0.051822 0.900648 0.384670 O\n0.128854 0.625993 0.208939 O\n0.091273 0.873740 0.204078 O\n0.117607 0.116685 0.466740 O\n0.053830 0.366370 0.467566 O\n0.078234 0.997212 0.068864 O\n0.062312 0.506389 0.078999 O\n0.120385 0.752543 0.845331 O\n0.125682 0.613241 0.697716 O\n0.109461 0.881959 0.703170 O\n0.310335 0.117395 0.204054 O\n0.304902 0.381950 0.201195 O\n0.317191 0.255183 0.350518 O\n0.381278 0.988857 0.572331 O\n0.428631 0.500671 0.580015 O\n0.416958 0.894351 0.968726 O\n0.438988 0.638607 0.973297 O\n0.403771 0.102659 0.711232 O\n0.358970 0.381484 0.710256 O\n0.440369 0.102508 0.879449 O\n0.464640 0.408782 0.863549 O\n0.454479 0.769472 0.497091 O\n0.542162 0.270196 0.501648 O\n0.556637 0.587765 0.120513 O\n0.567076 0.894550 0.120514 O\n0.600374 0.607956 0.290743 O\n0.633386 0.888648 0.285972 O\n0.582160 0.106501 0.033275 O\n0.631267 0.376922 0.029047 O\n0.567116 0.002883 0.419212 O\n0.617689 0.488336 0.426550 O\n0.679280 0.754696 0.647154 O\n0.689473 0.619456 0.789351 O\n0.679794 0.886755 0.800636 O\n0.875812 0.114790 0.302442 O\n0.882535 0.382091 0.295300 O\n0.878829 0.241255 0.151770 O\n0.898148 0.522413 0.929135 O\n0.919618 0.989855 0.927820 O\n0.879338 0.614393 0.533010 O\n0.945623 0.865670 0.531918 O\n0.892047 0.119217 0.797171 O\n0.917224 0.383640 0.795267 O\n0.956325 0.107648 0.633563 O\n0.942445 0.397771 0.614320 O\n0.918777 0.751267 0.012002 O\n",
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"Cr",
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"volume": 922.7634884489989,
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"formula_full": "Ti7 Cr12 O48",
"formula_reduced": "Ti7Cr12O48",
"formula_anonymous": "A7B12C48",
"energy": -551.20915426,
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"updated_at": "2021-11-28T01:36:10.465000Z",
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},
{
"id": "mp-851095",
"created_at": "2022-09-04T14:46:12.086804Z",
"structure_string": "Li4 Mn3 Cu3 W2 O16\n1.0\n2.951971 5.183170 0.000000\n-2.951971 5.183170 0.000000\n0.000000 0.792979 9.875260\nLi Mn Cu W O\n4 3 3 2 16\ndirect\n0.329374 0.329374 0.085871 Li\n0.002944 0.002944 0.013439 Li\n0.001021 0.001021 0.520285 Li\n0.654302 0.654302 0.592191 Li\n0.171779 0.171779 0.783410 Mn\n0.833230 0.337623 0.286761 Mn\n0.337623 0.833230 0.286761 Mn\n0.665415 0.168725 0.790239 Cu\n0.168725 0.665415 0.790239 Cu\n0.831733 0.831733 0.287119 Cu\n0.329030 0.329030 0.515699 W\n0.667011 0.667011 0.011940 W\n0.663191 0.178142 0.420214 O\n0.468831 0.468831 0.646573 O\n0.326244 0.326244 0.876403 O\n0.007621 0.007621 0.707455 O\n0.005282 0.005282 0.203136 O\n0.178142 0.663191 0.420214 O\n0.452317 0.024080 0.648250 O\n0.024080 0.452317 0.648250 O\n0.839714 0.839714 0.921235 O\n0.180364 0.180364 0.411745 O\n0.959223 0.503328 0.145634 O\n0.503328 0.959223 0.145634 O\n0.661136 0.661136 0.379648 O\n0.859073 0.354062 0.909270 O\n0.511744 0.511744 0.134206 O\n0.354062 0.859073 0.909270 O\n",
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],
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"formula_full": "Li4 Mn3 Cu3 W2 O16",
"formula_reduced": "Li4Mn3Cu3(WO8)2",
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"updated_at": "2021-11-28T01:37:28.288000Z",
"spacegroup": 8
},
{
"id": "mp-851096",
"created_at": "2022-09-04T14:41:08.130154Z",
"structure_string": "Li9 Cr19 O48\n1.0\n5.054054 0.000000 0.000000\n0.005868 10.182999 0.000000\n0.053160 0.002305 17.292944\nLi Cr O\n9 19 48\ndirect\n0.253983 0.579112 0.029649 Li\n0.245608 0.248745 0.698515 Li\n0.253899 0.753784 0.196702 Li\n0.248708 0.419807 0.528686 Li\n0.401776 0.250188 0.248379 Li\n0.596894 0.749854 0.751441 Li\n0.751212 0.919728 0.471203 Li\n0.745973 0.247193 0.801723 Li\n0.756656 0.752865 0.300155 Li\n0.096091 0.751187 0.747776 Cr\n0.206427 0.252153 0.058358 Cr\n0.221653 0.973986 0.343887 Cr\n0.219960 0.527103 0.346666 Cr\n0.254445 0.929633 0.026714 Cr\n0.248475 0.069084 0.523779 Cr\n0.273082 0.472924 0.846390 Cr\n0.278023 0.027616 0.844367 Cr\n0.279738 0.748571 0.556263 Cr\n0.720098 0.248872 0.443944 Cr\n0.721296 0.974177 0.155933 Cr\n0.728600 0.525090 0.155463 Cr\n0.751275 0.569182 0.475939 Cr\n0.741795 0.430950 0.975061 Cr\n0.746949 0.072387 0.973562 Cr\n0.778438 0.473754 0.656064 Cr\n0.779925 0.026733 0.653469 Cr\n0.798886 0.751728 0.941921 Cr\n0.902736 0.248947 0.252570 Cr\n0.056539 0.757877 0.007350 O\n0.046182 0.391952 0.631483 O\n0.057055 0.108995 0.624898 O\n0.101593 0.375882 0.791947 O\n0.093710 0.127081 0.790832 O\n0.098247 0.888633 0.533746 O\n0.072978 0.619123 0.533225 O\n0.079764 0.993321 0.926896 O\n0.080398 0.502556 0.923905 O\n0.137803 0.250631 0.155749 O\n0.144996 0.387072 0.298853 O\n0.144454 0.114658 0.295798 O\n0.333711 0.882661 0.795465 O\n0.330231 0.614906 0.797976 O\n0.330705 0.749115 0.655981 O\n0.405741 0.009664 0.423728 O\n0.416308 0.494846 0.422864 O\n0.413210 0.109085 0.033835 O\n0.420409 0.379090 0.031284 O\n0.411984 0.881820 0.289756 O\n0.394326 0.623036 0.291466 O\n0.430772 0.892502 0.126188 O\n0.455268 0.603030 0.132369 O\n0.446191 0.239696 0.505891 O\n0.553456 0.739847 0.494330 O\n0.558351 0.395752 0.873156 O\n0.559797 0.111199 0.873555 O\n0.591062 0.380077 0.710243 O\n0.605078 0.121212 0.709722 O\n0.583751 0.887538 0.965481 O\n0.602186 0.615741 0.965049 O\n0.583503 0.994879 0.577433 O\n0.594274 0.509411 0.576349 O\n0.668756 0.249917 0.344461 O\n0.663776 0.384063 0.204887 O\n0.664729 0.120017 0.203112 O\n0.855191 0.886532 0.701215 O\n0.854673 0.614201 0.704485 O\n0.859151 0.750702 0.844043 O\n0.908791 0.487025 0.074408 O\n0.919174 0.011103 0.071094 O\n0.901738 0.388737 0.466424 O\n0.927044 0.119024 0.466642 O\n0.907927 0.870411 0.204378 O\n0.913184 0.619197 0.208940 O\n0.954932 0.891660 0.368501 O\n0.941308 0.609171 0.374848 O\n0.922992 0.250004 0.991185 O\n",
"nsites": 76,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.392703521863412,
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"volume": 889.9887440717678,
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"formula_full": "Li9 Cr19 O48",
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"formula_anonymous": "A9B19C48",
"energy": -588.38044584,
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"updated_at": "2021-11-28T01:35:16.654000Z",
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},
{
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"elements": [
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"formula_reduced": "Li2Cu2(SO4)3",
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"updated_at": "2021-11-28T01:36:31.232000Z",
"spacegroup": 61
},
{
"id": "mp-851107",
"created_at": "2022-09-04T14:42:13.871471Z",
"structure_string": "Li6 P14 W10 O58\n1.0\n6.543100 0.000000 0.000000\n-3.248343 10.351977 0.000000\n-1.652784 -1.167545 18.949057\nLi P W O\n6 14 10 58\ndirect\n0.459633 0.083414 0.464164 Li\n0.312006 0.607913 0.238431 Li\n0.141492 0.314796 0.144201 Li\n0.877571 0.087849 0.929467 Li\n0.877369 0.679025 0.862166 Li\n0.693250 0.392505 0.759491 Li\n0.166583 0.565916 0.787209 P\n0.033251 0.323472 0.547673 P\n0.170914 0.347983 0.988593 P\n0.397017 0.955504 0.659737 P\n0.249282 0.285434 0.424896 P\n0.400516 0.782160 0.146016 P\n0.073320 0.077681 0.198397 P\n0.928449 0.917748 0.804387 P\n0.604249 0.216950 0.855344 P\n0.758621 0.709395 0.579706 P\n0.604813 0.042176 0.342776 P\n0.818715 0.646951 0.011919 P\n0.968283 0.671585 0.455504 P\n0.841068 0.432210 0.214372 P\n0.061392 0.949254 0.354650 W\n0.318419 0.673761 0.968913 W\n0.422829 0.873980 0.842343 W\n0.111520 0.250019 0.810917 W\n0.215095 0.633395 0.611723 W\n0.791433 0.364786 0.390429 W\n0.889678 0.748281 0.186983 W\n0.580771 0.123802 0.159197 W\n0.673442 0.323489 0.032897 W\n0.933990 0.039607 0.644741 W\n0.004404 0.696256 0.963951 O\n0.092835 0.850390 0.834311 O\n0.003537 0.940675 0.165004 O\n0.035345 0.808367 0.431919 O\n0.169174 0.478512 0.960191 O\n0.145277 0.640568 0.502543 O\n0.408745 0.931863 0.738631 O\n0.291792 0.664770 0.851551 O\n0.446434 0.852929 0.942898 O\n0.136292 0.250020 0.924061 O\n0.031334 0.186494 0.713693 O\n0.325080 0.827590 0.613387 O\n0.117079 0.431000 0.607593 O\n0.235703 0.441435 0.798890 O\n0.265268 0.627579 0.722157 O\n0.200948 0.734068 0.187085 O\n0.080001 0.329284 0.379488 O\n0.081521 0.449706 0.212120 O\n0.385939 0.962149 0.368214 O\n0.244721 0.337218 0.504897 O\n0.470121 0.925497 0.135626 O\n0.354269 0.705898 0.073367 O\n0.100016 0.086488 0.278987 O\n0.204108 0.137312 0.426188 O\n0.613885 0.634731 0.962406 O\n0.713912 0.838045 0.832155 O\n0.241757 0.033506 0.637459 O\n0.531991 0.642310 0.599203 O\n0.427274 0.240857 0.803812 O\n0.564457 0.736212 0.193876 O\n0.474838 0.355820 0.405616 O\n0.762600 0.966186 0.363811 O\n0.289604 0.159889 0.171672 O\n0.373593 0.357530 0.038260 O\n0.823448 0.856915 0.581337 O\n0.905123 0.909707 0.724546 O\n0.624222 0.294512 0.926641 O\n0.579766 0.075721 0.871980 O\n0.759244 0.657585 0.498783 O\n0.618357 0.036208 0.638232 O\n0.925547 0.545692 0.789007 O\n0.918127 0.654322 0.623911 O\n0.806188 0.274372 0.816491 O\n0.745687 0.370967 0.280491 O\n0.776714 0.556884 0.203503 O\n0.886104 0.564100 0.394401 O\n0.668674 0.166627 0.394293 O\n0.966968 0.804963 0.287194 O\n0.838993 0.736484 0.077407 O\n0.557757 0.143981 0.058376 O\n0.708168 0.334091 0.150313 O\n0.590532 0.073497 0.266230 O\n0.856479 0.352961 0.499167 O\n0.827014 0.514569 0.037972 O\n0.961788 0.185618 0.569391 O\n0.992740 0.056358 0.839141 O\n0.911585 0.150025 0.170710 O\n0.982113 0.294118 0.034705 O\n",
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],
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"formula_full": "Li6 P14 W10 O58",
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"updated_at": "2021-11-28T01:35:42.488000Z",
"spacegroup": 1
}
]
}