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{
"id": "mp-19842",
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{
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{
"id": "mp-27436",
"created_at": "2022-09-04T14:48:07.537339Z",
"structure_string": "Pa2 Cl10\n1.0\n6.090102 4.285063 0.000000\n-6.090102 4.285063 0.000000\n0.000000 2.205515 8.184980\nPa Cl\n2 10\ndirect\n0.068638 0.931362 0.750000 Pa\n0.931362 0.068638 0.250000 Pa\n0.116705 0.873762 0.436462 Cl\n0.126238 0.883295 0.063538 Cl\n0.725497 0.274503 0.250000 Cl\n0.274503 0.725497 0.750000 Cl\n0.238220 0.363376 0.169249 Cl\n0.636624 0.761780 0.330751 Cl\n0.761780 0.636624 0.830751 Cl\n0.363376 0.238220 0.669249 Cl\n0.873762 0.116705 0.936462 Cl\n0.883295 0.126238 0.563538 Cl\n",
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"elements": [
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"formula_full": "Pa2 Cl10",
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"updated_at": "2021-11-28T01:38:30.765000Z",
"spacegroup": 15
},
{
"id": "mp-1182363",
"created_at": "2022-09-04T14:48:07.541143Z",
"structure_string": "As4 N2 Cl2 O7\n1.0\n2.674960 -4.609222 0.000000\n2.674960 4.609222 0.000000\n0.000000 0.000000 11.705405\nAs N Cl O\n4 2 2 7\ndirect\n0.667081 0.332919 0.784095 As\n0.332919 0.667081 0.784095 As\n0.332919 0.667081 0.215905 As\n0.667081 0.332919 0.215905 As\n0.675398 0.324602 0.500000 N\n0.324602 0.675398 0.500000 N\n0.000000 0.000000 0.674992 Cl\n0.000000 0.000000 0.325008 Cl\n0.500000 0.500000 0.865356 O\n0.500000 0.000000 0.865646 O\n0.000000 0.500000 0.865646 O\n0.500000 0.500000 0.134644 O\n0.500000 0.000000 0.134354 O\n0.000000 0.500000 0.134354 O\n0.000000 0.000000 0.000000 O\n",
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"elements": [
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],
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"density": 2.937446126133273,
"density_atomic": 0.05196726974397791,
"volume": 288.6432185854489,
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"formula_full": "As4 N2 Cl2 O7",
"formula_reduced": "As4N2Cl2O7",
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"energy": -76.64394432,
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"updated_at": "2021-11-28T01:38:32.377000Z",
"spacegroup": 65
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{
"id": "mp-1175183",
"created_at": "2022-09-04T14:48:07.541146Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n-5.920858 -0.163027 0.304178\n-0.724487 -7.320843 7.307068\n-2.087211 7.133448 3.015529\nLi Mn Co O\n14 8 2 24\ndirect\n0.750885 0.165758 0.832543 Li\n0.249175 0.167538 0.834077 Li\n0.889535 0.089666 0.441795 Li\n0.389938 0.088582 0.441232 Li\n0.610040 0.244806 0.225455 Li\n0.110497 0.243696 0.224885 Li\n0.877812 0.408330 0.082493 Li\n0.386665 0.405451 0.083900 Li\n0.613385 0.927860 0.582732 Li\n0.122233 0.924996 0.584138 Li\n0.884899 0.752161 0.758421 Li\n0.371742 0.751862 0.752495 Li\n0.628258 0.581543 0.914193 Li\n0.115129 0.581240 0.908259 Li\n0.743734 0.830236 0.165692 Mn\n0.246996 0.831360 0.167899 Mn\n0.256243 0.503091 0.500977 Mn\n0.752943 0.501942 0.498791 Mn\n0.989751 0.005114 0.995670 Mn\n0.489467 0.004947 0.994882 Mn\n0.010214 0.328272 0.671025 Mn\n0.510504 0.328370 0.671799 Mn\n0.500006 0.666650 0.333328 Co\n0.999997 0.666643 0.333333 Co\n0.173683 0.029411 0.179340 O\n0.674882 0.028420 0.179121 O\n0.826305 0.303909 0.487324 O\n0.325105 0.304909 0.487550 O\n0.692124 0.369132 0.847957 O\n0.191336 0.370546 0.848032 O\n0.307856 0.964206 0.818714 O\n0.808661 0.962799 0.818639 O\n0.684367 0.697058 0.510811 O\n0.201665 0.699354 0.531200 O\n0.798330 0.633964 0.135471 O\n0.315623 0.636253 0.155855 O\n0.454072 0.866468 0.369925 O\n0.957110 0.862504 0.370024 O\n0.545924 0.466846 0.296736 O\n0.042878 0.470815 0.296637 O\n0.932895 0.194281 0.043864 O\n0.433255 0.194351 0.043741 O\n0.067126 0.139103 0.622810 O\n0.566792 0.138912 0.622898 O\n0.960433 0.532852 0.698696 O\n0.463816 0.531635 0.700826 O\n0.536163 0.801663 0.965844 O\n0.039550 0.800497 0.967972 O\n",
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"volume": 435.2427426501478,
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"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
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{
"id": "mp-1217864",
"created_at": "2022-09-04T14:48:07.549064Z",
"structure_string": "Ta4 V4 Ni4\n1.0\n2.456475 -4.272501 0.000000\n2.456475 4.272501 0.000000\n0.000000 0.000000 8.060989\nTa V Ni\n4 4 4\ndirect\n0.324591 0.675409 0.184111 Ta\n0.660149 0.339851 0.306266 Ta\n0.660149 0.339851 0.693734 Ta\n0.324591 0.675409 0.815889 Ta\n0.840920 0.159080 0.000000 V\n0.169564 0.339924 0.500000 V\n0.660076 0.830436 0.500000 V\n0.173230 0.826770 0.500000 V\n0.000221 0.999779 0.245484 Ni\n0.000221 0.999779 0.754516 Ni\n0.836483 0.651602 0.000000 Ni\n0.348398 0.163517 0.000000 Ni\n",
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"volume": 169.20486501824328,
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"formula_full": "Ta4 V4 Ni4",
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{
"id": "mp-1521937",
"created_at": "2022-09-04T14:48:07.556633Z",
"structure_string": "Ba1 Sr1 Nd1 Sb1 O6\n1.0\n0.000000 -4.311183 -4.311183\n4.311183 0.000000 -4.311183\n4.311183 -4.311183 0.000000\nBa Sr Nd Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 -0.000000 Nd\n0.500000 0.500000 0.500000 Sb\n0.732640 0.267360 0.267360 O\n0.267360 0.732640 0.732640 O\n0.732640 0.267360 0.732640 O\n0.267360 0.732640 0.267360 O\n0.732640 0.732640 0.267360 O\n0.267360 0.267360 0.732640 O\n",
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"formula_full": "Ba1 Sr1 Nd1 Sb1 O6",
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{
"id": "mp-779434",
"created_at": "2022-09-04T14:48:07.564311Z",
"structure_string": "Li20 La12 Nb8 O48\n1.0\n11.125378 0.000000 0.000000\n-3.642363 10.531706 0.000000\n-3.761545 -5.232619 9.114002\nLi La Nb O\n20 12 8 48\ndirect\n0.750632 0.932262 0.042245 Li\n0.432531 0.684074 0.887164 Li\n0.045497 0.108500 0.296559 Li\n0.536866 0.748422 0.427959 Li\n0.704167 0.819174 0.749863 Li\n0.387165 0.443776 0.192423 Li\n0.319495 0.608931 0.071057 Li\n0.069201 0.450725 0.751442 Li\n0.179394 0.754654 0.788419 Li\n0.889326 0.206421 0.455206 Li\n0.250803 0.697476 0.308559 Li\n0.797020 0.048016 0.616653 Li\n0.214878 0.970552 0.388552 Li\n0.743915 0.294661 0.685073 Li\n0.114123 0.806202 0.554827 Li\n0.913730 0.527444 0.241690 Li\n0.612972 0.561333 0.816131 Li\n0.293540 0.180314 0.250759 Li\n0.974054 0.890315 0.715849 Li\n0.581497 0.325867 0.113675 Li\n0.256582 0.371440 0.623158 La\n0.628295 0.880024 0.249072 La\n0.130141 0.245651 0.878788 La\n0.380475 0.753237 0.629534 La\n0.118263 0.373124 0.248719 La\n0.249233 0.867382 0.114825 La\n0.870071 0.619958 0.749238 La\n0.619737 0.248018 0.368095 La\n0.748585 0.138091 0.891602 La\n0.879853 0.746437 0.129487 La\n0.750245 0.635028 0.385207 La\n0.383989 0.133534 0.755552 La\n0.505702 0.502421 0.002761 Nb\n0.999719 0.001229 0.499924 Nb\n0.497884 0.494455 0.499355 Nb\n0.004956 0.000541 0.999666 Nb\n0.996766 0.497926 0.996044 Nb\n0.498757 0.003492 0.500701 Nb\n0.998430 0.495869 0.496583 Nb\n0.496857 0.002792 0.003019 Nb\n0.884727 0.972942 0.295938 O\n0.476238 0.588406 0.676982 O\n0.296170 0.325692 0.409534 O\n0.618863 0.699438 0.019723 O\n0.796906 0.889743 0.474217 O\n0.517652 0.620362 0.198978 O\n0.303682 0.482546 0.887045 O\n0.407720 0.820046 0.020695 O\n0.198163 0.583041 0.678081 O\n0.029255 0.325463 0.415680 O\n0.594916 0.915607 0.614636 O\n0.174500 0.202172 0.087946 O\n0.022841 0.199407 0.617428 O\n0.383167 0.585521 0.408493 O\n0.422495 0.820029 0.304232 O\n0.589605 0.913301 0.886939 O\n0.177940 0.474740 0.090626 O\n0.909968 0.019890 0.822331 O\n0.089760 0.609517 0.909849 O\n0.669424 0.080620 0.199870 O\n0.884547 0.399724 0.578758 O\n0.913422 0.298982 0.824156 O\n0.320723 0.906665 0.517528 O\n0.921088 0.110436 0.096159 O\n0.073429 0.872675 0.900165 O\n0.678343 0.100634 0.483409 O\n0.089897 0.700778 0.174163 O\n0.110472 0.592471 0.415244 O\n0.326278 0.907806 0.791755 O\n0.916346 0.389590 0.087553 O\n0.101800 0.981632 0.179299 O\n0.829475 0.531637 0.911590 O\n0.413130 0.085733 0.116124 O\n0.584872 0.169002 0.699704 O\n0.617201 0.415261 0.586107 O\n0.822570 0.805720 0.922065 O\n0.399657 0.070324 0.373240 O\n0.973167 0.799104 0.388312 O\n0.984435 0.680751 0.602344 O\n0.802298 0.429043 0.330302 O\n0.579302 0.171451 0.971658 O\n0.702126 0.530657 0.129841 O\n0.475310 0.389332 0.805255 O\n0.190869 0.113075 0.515605 O\n0.392595 0.312091 0.986917 O\n0.697748 0.676764 0.587581 O\n0.522122 0.411726 0.323188 O\n0.116043 0.020086 0.692922 O\n",
"nsites": 88,
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"formula_full": "Li20 La12 Nb8 O48",
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"energy": -688.40007329,
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{
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{
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}