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{
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{
"id": "mp-774795",
"created_at": "2022-09-04T14:39:36.956990Z",
"structure_string": "Na8 Mn4 P4 C4 O28\n1.0\n5.177240 0.000000 0.000000\n-0.208984 8.918630 0.000000\n-0.059832 -0.132302 13.428411\nNa Mn P C O\n8 4 4 4 28\ndirect\n0.243133 0.749507 0.994349 Na\n0.245530 0.759691 0.754657 Na\n0.246354 0.755270 0.494479 Na\n0.248049 0.744841 0.258292 Na\n0.755243 0.241815 0.745785 Na\n0.755353 0.238585 0.498828 Na\n0.755108 0.255241 0.005762 Na\n0.230238 0.085804 0.138751 Na\n0.783695 0.648190 0.624265 Mn\n0.777160 0.645469 0.125688 Mn\n0.223314 0.354245 0.874246 Mn\n0.208200 0.343980 0.369421 Mn\n0.706596 0.579914 0.877810 P\n0.709071 0.575399 0.372446 P\n0.289374 0.421079 0.625773 P\n0.301935 0.421137 0.122728 P\n0.730339 0.924971 0.624811 C\n0.721454 0.932681 0.123593 C\n0.266144 0.071158 0.376813 C\n0.276325 0.072606 0.875181 C\n0.270697 0.932182 0.878628 O\n0.286501 0.931407 0.374928 O\n0.950995 0.852817 0.625166 O\n0.937419 0.854174 0.127265 O\n0.507459 0.854056 0.126336 O\n0.530355 0.832153 0.625571 O\n0.778188 0.670262 0.974154 O\n0.782187 0.673295 0.786681 O\n0.777779 0.675325 0.463508 O\n0.777944 0.664713 0.276351 O\n0.402146 0.552066 0.877368 O\n0.408580 0.541995 0.371994 O\n0.155939 0.576576 0.626138 O\n0.168532 0.574066 0.123775 O\n0.834229 0.424912 0.876806 O\n0.852287 0.425658 0.376577 O\n0.591955 0.454324 0.625794 O\n0.602447 0.453584 0.117322 O\n0.221328 0.333155 0.721219 O\n0.214105 0.327299 0.534178 O\n0.236639 0.323524 0.212403 O\n0.228676 0.324240 0.028802 O\n0.482931 0.157472 0.874316 O\n0.460531 0.167256 0.377326 O\n0.058750 0.149695 0.873929 O\n0.041911 0.137761 0.374029 O\n0.719839 0.064343 0.623838 O\n0.734183 0.073381 0.117970 O\n",
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],
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"density_atomic": 0.07741411748903806,
"volume": 620.0419452795139,
"volume_molar": 7.779124732453021,
"formula_full": "Na8 Mn4 P4 C4 O28",
"formula_reduced": "Na2MnPCO7",
"formula_anonymous": "ABCD2E7",
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"spacegroup": 1
},
{
"id": "mp-752522",
"created_at": "2022-09-04T14:39:36.953340Z",
"structure_string": "Li2 Fe2 P4 H3 O16\n1.0\n4.944326 0.000000 0.000000\n-1.790792 7.352311 0.000000\n-0.162369 -0.105302 8.155295\nLi Fe P H O\n2 2 4 3 16\ndirect\n0.388700 0.846802 0.128810 Li\n0.598732 0.153238 0.873813 Li\n0.498006 0.998952 0.501748 Fe\n0.002270 0.500365 0.000071 Fe\n0.110524 0.251656 0.663829 P\n0.372741 0.236150 0.155850 P\n0.624887 0.757233 0.841408 P\n0.884790 0.750517 0.336563 P\n0.452518 0.479667 0.604873 H\n0.549985 0.514740 0.381282 H\n0.956695 0.978798 0.985769 H\n0.988980 0.700434 0.168516 O\n0.129898 0.843300 0.445207 O\n0.179121 0.368068 0.167389 O\n0.253302 0.437268 0.577686 O\n0.368853 0.668940 0.943649 O\n0.546873 0.815788 0.672214 O\n0.252049 0.058929 0.056183 O\n0.332362 0.138924 0.683886 O\n0.663194 0.863211 0.316139 O\n0.753174 0.940982 0.943479 O\n0.449555 0.186914 0.330889 O\n0.634032 0.335331 0.060141 O\n0.740249 0.564965 0.423499 O\n0.825372 0.632199 0.831755 O\n0.864856 0.158369 0.555518 O\n0.004444 0.300247 0.831807 O\n",
"nsites": 27,
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"elements": [
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"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 2.8480880628284777,
"density_atomic": 0.09107372955638812,
"volume": 296.4630978825019,
"volume_molar": 6.612379650348462,
"formula_full": "Li2 Fe2 P4 H3 O16",
"formula_reduced": "Li2Fe2P4H3O16",
"formula_anonymous": "A2B2C3D4E16",
"energy": -191.42508706,
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"updated_at": "2021-11-28T01:34:27.215000Z",
"spacegroup": 1
},
{
"id": "mp-1245009",
"created_at": "2022-09-04T14:39:36.962643Z",
"structure_string": "Li68 O34\n1.0\n9.593182 0.272761 -0.149923\n0.244697 10.076166 0.144443\n-0.147471 0.152937 10.378521\nLi O\n68 34\ndirect\n0.592731 0.725585 0.328750 Li\n0.273682 0.250755 0.338608 Li\n0.897734 0.170385 0.045988 Li\n0.025417 0.374965 0.593284 Li\n0.646462 0.305629 0.994170 Li\n0.812398 0.647522 0.581992 Li\n0.656175 0.986772 0.882748 Li\n0.167689 0.543827 0.081250 Li\n0.976772 0.454611 0.053296 Li\n0.934471 0.624693 0.801079 Li\n0.087462 0.078640 0.354632 Li\n0.557972 0.925575 0.421615 Li\n0.808798 0.660504 0.365320 Li\n0.480790 0.335767 0.813046 Li\n0.427409 0.336026 0.199808 Li\n0.813126 0.435844 0.230248 Li\n0.392622 0.566158 0.951270 Li\n0.307701 0.850354 0.982774 Li\n0.566369 0.181339 0.330670 Li\n0.066334 0.132014 0.579077 Li\n0.210815 0.425103 0.798654 Li\n0.625143 0.521082 0.742891 Li\n0.269794 0.497226 0.294090 Li\n0.602275 0.767544 0.618947 Li\n0.559757 0.516981 0.104440 Li\n0.714913 0.290148 0.741641 Li\n0.163851 0.640760 0.758683 Li\n0.599075 0.093038 0.671657 Li\n0.029457 0.399133 0.380379 Li\n0.913430 0.859102 0.076696 Li\n0.063647 0.936901 0.887857 Li\n0.023867 0.611452 0.299732 Li\n0.320603 0.645658 0.508237 Li\n0.765858 0.713940 0.145958 Li\n0.825066 0.827221 0.797285 Li\n0.053729 0.921765 0.644441 Li\n0.108444 0.591527 0.520693 Li\n0.087901 0.039572 0.107635 Li\n0.761612 0.494934 0.934393 Li\n0.593213 0.444002 0.346227 Li\n0.631136 0.702265 0.895842 Li\n0.067647 0.263186 0.198328 Li\n0.511046 0.144207 0.002009 Li\n0.752935 0.221070 0.203040 Li\n0.897910 0.183605 0.384553 Li\n0.371820 0.693769 0.198391 Li\n0.865871 0.954386 0.302002 Li\n0.399218 0.425210 0.560579 Li\n0.016114 0.813993 0.416653 Li\n0.281298 0.852728 0.736801 Li\n0.146881 0.164652 0.793311 Li\n0.804481 0.902953 0.555787 Li\n0.556919 0.887668 0.086791 Li\n0.333931 0.824949 0.393608 Li\n0.970449 0.314315 0.875429 Li\n0.868391 0.108658 0.808979 Li\n0.777160 0.395013 0.529817 Li\n0.249777 0.121092 0.992166 Li\n0.835079 0.115748 0.592136 Li\n0.382030 0.969662 0.583639 Li\n0.389192 0.034236 0.173560 Li\n0.388372 0.645556 0.714869 Li\n0.299085 0.177418 0.552258 Li\n0.111500 0.790582 0.212705 Li\n0.392245 0.101785 0.821559 Li\n0.559426 0.277190 0.499150 Li\n0.120955 0.719875 0.929908 Li\n0.271112 0.333638 0.035606 Li\n0.242882 0.177882 0.169442 O\n0.195580 0.693859 0.366984 O\n0.060970 0.455900 0.214251 O\n0.567290 0.215102 0.150071 O\n0.491272 0.095036 0.503405 O\n0.117042 0.241727 0.446991 O\n0.571824 0.494640 0.917288 O\n0.734890 0.291221 0.381133 O\n0.355984 0.515983 0.124382 O\n0.068113 0.517413 0.908135 O\n0.675339 0.579419 0.239994 O\n0.832513 0.348135 0.035839 O\n0.120004 0.855426 0.051023 O\n0.960950 0.993287 0.482717 O\n0.028647 0.788080 0.765208 O\n0.937373 0.109675 0.218762 O\n0.588085 0.392031 0.631759 O\n0.416131 0.993636 0.982768 O\n0.743142 0.657376 0.750524 O\n0.605867 0.177974 0.846363 O\n0.027705 0.116133 0.928165 O\n0.295460 0.267592 0.866870 O\n0.411368 0.374464 0.382607 O\n0.914924 0.257235 0.688480 O\n0.458881 0.854689 0.258137 O\n0.762436 0.988148 0.709087 O\n0.225642 0.038915 0.676582 O\n0.920194 0.776241 0.253661 O\n0.934057 0.530362 0.482970 O\n0.727971 0.830145 0.996395 O\n0.313835 0.712788 0.862766 O\n0.705868 0.782141 0.468645 O\n0.249897 0.525700 0.638118 O\n0.403975 0.787338 0.581723 O\n",
"nsites": 102,
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"elements": [
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"O"
],
"chemical_system": "Li-O",
"density": 1.6835606574999094,
"density_atomic": 0.10178879765639798,
"volume": 1002.0749075385974,
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"formula_full": "Li68 O34",
"formula_reduced": "Li2O",
"formula_anonymous": "AB2",
"energy": -491.81162387,
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"updated_at": "2021-11-28T01:34:42.170000Z",
"spacegroup": 1
},
{
"id": "mp-769613",
"created_at": "2022-09-04T14:39:37.020405Z",
"structure_string": "Li4 Ti3 Ni3 W2 O16\n1.0\n5.990599 0.011066 -0.047123\n-2.985901 5.145228 -0.014976\n-0.075956 -0.072051 9.748319\nLi Ti Ni W O\n4 3 3 2 16\ndirect\n0.324312 0.661041 0.899665 Li\n0.988151 0.994171 0.984245 Li\n0.004232 0.001363 0.496000 Li\n0.665911 0.335112 0.409042 Li\n0.183775 0.842912 0.216895 Ti\n0.175342 0.338619 0.214042 Ti\n0.343379 0.180213 0.719030 Ti\n0.659895 0.831153 0.209285 Ni\n0.838414 0.658659 0.710460 Ni\n0.836050 0.175583 0.710469 Ni\n0.343930 0.672747 0.491131 W\n0.681685 0.340850 0.982060 W\n0.173016 0.833762 0.593236 O\n0.042461 0.521179 0.340217 O\n0.310622 0.655792 0.107404 O\n0.007707 0.001406 0.305524 O\n0.011638 0.008444 0.799226 O\n0.181166 0.340445 0.595535 O\n0.467117 0.966906 0.341585 O\n0.467269 0.505761 0.338864 O\n0.331420 0.163511 0.105290 O\n0.663234 0.829579 0.582999 O\n0.506893 0.474665 0.847929 O\n0.500419 0.036734 0.857092 O\n0.641083 0.313799 0.607870 O\n0.839957 0.659225 0.095121 O\n0.963484 0.482025 0.850135 O\n0.847440 0.174644 0.097491 O\n",
"nsites": 28,
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"volume_molar": 6.4686289953625105,
"formula_full": "Li4 Ti3 Ni3 W2 O16",
"formula_reduced": "Li4Ti3Ni3(WO8)2",
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"spacegroup": 1
},
{
"id": "mp-850710",
"created_at": "2022-09-04T14:39:38.326555Z",
"structure_string": "Li14 V6 P16 O58\n1.0\n9.850577 0.000000 0.000000\n-4.907468 8.548020 0.000000\n-0.013174 -0.023005 13.904328\nLi V P O\n14 6 16 58\ndirect\n0.233922 0.906948 0.434269 Li\n0.092826 0.330914 0.433906 Li\n0.333165 0.661042 0.615207 Li\n0.325836 0.674954 0.113873 Li\n0.235154 0.324223 0.937771 Li\n0.678420 0.909490 0.941148 Li\n0.673664 0.767098 0.434516 Li\n0.336930 0.101353 0.063198 Li\n0.764482 0.658413 0.060636 Li\n0.902412 0.666528 0.558796 Li\n0.767155 0.097623 0.554660 Li\n0.900333 0.231195 0.065794 Li\n0.015351 0.960906 0.000027 Li\n0.047808 0.030676 0.496417 Li\n0.437427 0.434832 0.745297 V\n0.562271 0.559454 0.251652 V\n0.434494 0.000384 0.251552 V\n0.561355 0.002537 0.751509 V\n0.000148 0.565520 0.755989 V\n0.998206 0.436093 0.250309 V\n0.087750 0.780512 0.157685 P\n0.221017 0.907614 0.657575 P\n0.088091 0.315131 0.658109 P\n0.337644 0.666793 0.870030 P\n0.335280 0.665444 0.374434 P\n0.227159 0.315396 0.155209 P\n0.304892 0.223421 0.342911 P\n0.682716 0.905571 0.157298 P\n0.308067 0.086570 0.843098 P\n0.684801 0.776347 0.656852 P\n0.770799 0.685701 0.842149 P\n0.669895 0.334666 0.630638 P\n0.663819 0.333729 0.125893 P\n0.913728 0.687401 0.344804 P\n0.772556 0.085014 0.342639 P\n0.913195 0.226291 0.843949 P\n0.997440 0.778870 0.435368 O\n0.078841 0.739645 0.660593 O\n0.221346 0.010689 0.933731 O\n0.252347 0.924962 0.155589 O\n0.102526 0.631968 0.163151 O\n0.193471 0.670655 0.826086 O\n0.096250 0.475945 0.670352 O\n0.002298 0.226498 0.932394 O\n0.081376 0.333129 0.154396 O\n0.324174 0.809182 0.338965 O\n0.372261 0.894801 0.671210 O\n0.190595 0.512242 0.337880 O\n0.343062 0.665217 0.977459 O\n0.347910 0.665986 0.483144 O\n0.332964 0.516486 0.828559 O\n0.519114 0.887911 0.166784 O\n0.489783 0.816010 0.830458 O\n0.256013 0.345303 0.658256 O\n0.210884 0.204646 0.243024 O\n0.198028 0.212445 0.423681 O\n0.238294 0.235699 0.064573 O\n0.373335 0.480254 0.170685 O\n0.488192 0.674354 0.330288 O\n0.334064 0.253947 0.835504 O\n0.519677 0.629958 0.670078 O\n0.666343 0.922904 0.656179 O\n0.203092 0.995224 0.750024 O\n0.217943 0.987590 0.566928 O\n0.772899 0.995131 0.431976 O\n0.332790 0.084331 0.344456 O\n0.458308 0.381679 0.335922 O\n0.666146 0.741295 0.156511 O\n0.523975 0.337447 0.674673 O\n0.614500 0.533509 0.831020 O\n0.778595 0.778040 0.931089 O\n0.768060 0.765713 0.568751 O\n0.789657 0.794259 0.749644 O\n0.748265 0.668257 0.340734 O\n0.513069 0.187421 0.161687 O\n0.463916 0.085212 0.832314 O\n0.665635 0.482487 0.176681 O\n0.665200 0.357778 0.019468 O\n0.672826 0.328682 0.524405 O\n0.817586 0.483854 0.671501 O\n0.623164 0.092770 0.330832 O\n0.665910 0.183162 0.674926 O\n0.909552 0.656996 0.837287 O\n0.010675 0.797869 0.256466 O\n0.987062 0.785715 0.077629 O\n0.907774 0.531021 0.335235 O\n0.809855 0.327610 0.163386 O\n0.909473 0.378977 0.831582 O\n0.746865 0.082738 0.842973 O\n0.772248 0.997805 0.068865 O\n0.788389 0.993603 0.249649 O\n0.918877 0.247212 0.341800 O\n0.997971 0.227235 0.569456 O\n0.000418 0.207271 0.750265 O\n",
"nsites": 94,
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"elements": [
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],
"chemical_system": "Li-O-P-V",
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"volume": 1170.7851462624162,
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"formula_full": "Li14 V6 P16 O58",
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"formula_anonymous": "A3B7C8D29",
"energy": -705.9928891100001,
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},
{
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"structure_string": "Li1 V4 Cu1 O12\n1.0\n5.003780 0.000000 0.000000\n0.019633 5.389346 0.000000\n0.020949 0.698613 7.309980\nLi V Cu O\n1 4 1 12\ndirect\n0.497895 0.931465 0.210254 Li\n0.990270 0.985628 0.007035 V\n0.506217 0.506512 0.491526 V\n0.007187 0.985004 0.493402 V\n0.491990 0.489281 0.994129 V\n0.000576 0.405206 0.707289 Cu\n0.707035 0.245775 0.579361 O\n0.881771 0.034156 0.272108 O\n0.696692 0.839730 0.973517 O\n0.821044 0.718228 0.584138 O\n0.203231 0.744293 0.067695 O\n0.597934 0.537545 0.269968 O\n0.356120 0.536357 0.770812 O\n0.810955 0.356591 0.946135 O\n0.194299 0.347172 0.476624 O\n0.320697 0.233202 0.080103 O\n0.103690 0.056201 0.769243 O\n0.312396 0.848852 0.457261 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"V",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O-V",
"density": 3.9274762542214616,
"density_atomic": 0.09131077795612302,
"volume": 197.12897428876823,
"volume_molar": 6.595213505785463,
"formula_full": "Li1 V4 Cu1 O12",
"formula_reduced": "LiV4CuO12",
"formula_anonymous": "ABC4D12",
"energy": -138.47519215,
"energy_per_atom": -7.693066230555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.43119215,
"band_gap": 0.3503,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0014524,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.482000Z",
"spacegroup": 1
}
]
}