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{
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"results": [
{
"id": "mp-757124",
"created_at": "2022-09-04T14:47:18.557352Z",
"structure_string": "Li4 V4 O10 F4\n1.0\n3.634136 6.056782 0.000000\n-3.634136 6.056782 0.000000\n0.000000 3.604620 5.860001\nLi V O F\n4 4 10 4\ndirect\n0.407176 0.440356 0.577779 Li\n0.026956 0.565459 0.952921 Li\n0.440356 0.407176 0.077779 Li\n0.565459 0.026956 0.452921 Li\n0.011531 0.031411 0.972578 V\n0.948455 0.532669 0.522313 V\n0.031411 0.011531 0.472578 V\n0.532669 0.948455 0.022313 V\n0.064159 0.671226 0.571967 O\n0.314056 0.945002 0.314198 O\n0.054137 0.909251 0.769863 O\n0.679584 0.686481 0.561985 O\n0.671226 0.064159 0.071967 O\n0.945002 0.314056 0.814198 O\n0.291996 0.961800 0.942578 O\n0.909251 0.054137 0.269863 O\n0.686481 0.679584 0.061985 O\n0.961800 0.291996 0.442578 O\n0.329422 0.377244 0.894687 F\n0.055256 0.656053 0.189292 F\n0.377244 0.329422 0.394687 F\n0.656053 0.055256 0.689292 F\n",
"nsites": 22,
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"elements": [
"Li",
"V",
"O",
"F"
],
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"volume_molar": 7.061533531854751,
"formula_full": "Li4 V4 O10 F4",
"formula_reduced": "Li2V2O5F2",
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"updated_at": "2021-11-28T01:38:06.327000Z",
"spacegroup": 9
},
{
"id": "mp-720857",
"created_at": "2022-09-04T14:47:18.557508Z",
"structure_string": "Sb4 H12 S4 O24\n1.0\n13.524256 0.000000 0.000000\n0.000000 6.108868 0.000000\n0.000000 3.192115 6.028544\nSb H S O\n4 12 4 24\ndirect\n0.386425 0.948292 0.402004 Sb\n0.886425 0.051708 0.097996 Sb\n0.613575 0.051708 0.597996 Sb\n0.113575 0.948292 0.902004 Sb\n0.572042 0.772254 0.371952 H\n0.072042 0.227746 0.128048 H\n0.427958 0.227746 0.628049 H\n0.927958 0.772254 0.871951 H\n0.472053 0.679362 0.188335 H\n0.972053 0.320638 0.311665 H\n0.527947 0.320638 0.811665 H\n0.027947 0.679362 0.688335 H\n0.364581 0.740517 0.077620 H\n0.864581 0.259483 0.422380 H\n0.635419 0.259483 0.922380 H\n0.135419 0.740517 0.577620 H\n0.840899 0.599549 0.575733 S\n0.340899 0.400451 0.924267 S\n0.159101 0.400451 0.424267 S\n0.659101 0.599549 0.075733 S\n0.914212 0.707068 0.375985 O\n0.414212 0.292932 0.124015 O\n0.085788 0.292932 0.624015 O\n0.585788 0.707068 0.875985 O\n0.760421 0.777726 0.525820 O\n0.260421 0.222274 0.974180 O\n0.239579 0.222274 0.474180 O\n0.739579 0.777726 0.025820 O\n0.900356 0.564827 0.774167 O\n0.400356 0.435173 0.725833 O\n0.099644 0.435173 0.225833 O\n0.599644 0.564827 0.274167 O\n0.809041 0.356013 0.603096 O\n0.309041 0.643987 0.896904 O\n0.190959 0.643987 0.396904 O\n0.690959 0.356013 0.103096 O\n0.538014 0.876228 0.428617 O\n0.038014 0.123772 0.071383 O\n0.461986 0.123772 0.571383 O\n0.961986 0.876228 0.928617 O\n0.412325 0.781312 0.166590 O\n0.912325 0.218688 0.333410 O\n0.587675 0.218688 0.833410 O\n0.087675 0.781312 0.666590 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sb",
"H",
"S",
"O"
],
"chemical_system": "H-O-S-Sb",
"density": 3.3719201190963832,
"density_atomic": 0.088341774288875,
"volume": 498.06561339962786,
"volume_molar": 6.816866435473412,
"formula_full": "Sb4 H12 S4 O24",
"formula_reduced": "SbH3SO6",
"formula_anonymous": "ABC3D6",
"energy": -262.4695425,
"energy_per_atom": -5.965216874999999,
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"energy_uncorrected": -245.9815425,
"band_gap": 4.229900000000001,
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"total_magnetization": 0.0018923,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.884000Z",
"spacegroup": 14
},
{
"id": "mp-1185584",
"created_at": "2022-09-04T14:47:18.558068Z",
"structure_string": "Mg149 Cl1\n1.0\n13.781632 -7.956849 0.000000\n0.000000 15.913698 0.000000\n0.000000 0.000000 15.613468\nMg Cl\n149 1\ndirect\n0.202604 0.000880 0.000000 Mg\n0.798276 0.000881 0.000000 Mg\n0.799759 0.200241 0.000000 Mg\n0.400483 0.200241 0.000000 Mg\n0.600412 0.200824 0.000000 Mg\n0.999118 0.201723 -0.000000 Mg\n0.202604 0.201724 0.000000 Mg\n0.199932 0.399865 0.000000 Mg\n0.600412 0.399588 -0.000000 Mg\n0.799176 0.399588 -0.000000 Mg\n0.400802 0.401259 -0.000000 Mg\n0.000457 0.401259 0.000000 Mg\n0.598741 0.599198 -0.000000 Mg\n0.000457 0.599198 0.000000 Mg\n0.799759 0.599518 0.000000 Mg\n0.200962 0.600481 0.000000 Mg\n0.399520 0.600482 0.000000 Mg\n0.999118 0.797395 -0.000000 Mg\n0.798276 0.797395 -0.000000 Mg\n0.399520 0.799038 0.000000 Mg\n0.199932 0.800068 -0.000000 Mg\n0.600135 0.800068 0.000000 Mg\n0.598741 0.999543 -0.000000 Mg\n0.400802 0.999543 -0.000000 Mg\n0.666667 0.333333 0.166043 Mg\n0.667031 0.133351 0.166264 Mg\n0.466320 0.133351 0.166264 Mg\n0.466320 0.332969 0.166264 Mg\n0.866649 0.332969 0.166264 Mg\n0.866649 0.533680 0.166264 Mg\n0.667031 0.533680 0.166264 Mg\n0.266552 0.533103 0.166388 Mg\n0.266552 0.733448 0.166388 Mg\n0.466897 0.733448 0.166388 Mg\n0.066711 0.333149 0.166506 Mg\n0.266439 0.333150 0.166506 Mg\n0.666850 0.733561 0.166506 Mg\n0.066711 0.733561 0.166506 Mg\n0.666850 0.933289 0.166506 Mg\n0.266439 0.933289 0.166506 Mg\n0.265825 0.132912 0.166799 Mg\n0.867088 0.132913 0.166799 Mg\n0.867088 0.734175 0.166799 Mg\n0.466500 0.533500 0.166847 Mg\n0.067001 0.533501 0.166847 Mg\n0.466500 0.932999 0.166847 Mg\n0.066939 0.133878 0.168348 Mg\n0.866122 0.933061 0.168348 Mg\n0.066939 0.933061 0.168348 Mg\n0.000000 0.000000 0.331717 Mg\n0.399818 0.199909 0.332763 Mg\n0.800091 0.199909 0.332763 Mg\n0.800091 0.600182 0.332763 Mg\n0.600129 0.200258 0.332889 Mg\n0.600129 0.399870 0.332889 Mg\n0.799742 0.399871 0.332889 Mg\n0.199973 0.399947 0.332869 Mg\n0.199973 0.800027 0.332869 Mg\n0.600053 0.800027 0.332869 Mg\n0.399914 0.600086 0.333171 Mg\n0.200173 0.600087 0.333171 Mg\n0.399914 0.799828 0.333171 Mg\n0.400250 0.999980 0.333453 Mg\n0.599731 0.999981 0.333453 Mg\n0.000020 0.400269 0.333453 Mg\n0.400250 0.400269 0.333453 Mg\n0.599731 0.599750 0.333453 Mg\n0.000020 0.599751 0.333453 Mg\n0.200362 0.999971 0.334119 Mg\n0.799610 0.999971 0.334119 Mg\n0.000029 0.200390 0.334119 Mg\n0.200362 0.200390 0.334119 Mg\n0.799610 0.799638 0.334119 Mg\n0.000029 0.799639 0.334119 Mg\n0.066513 0.133025 0.500000 Mg\n0.866491 0.133509 0.500000 Mg\n0.267017 0.133509 0.500000 Mg\n0.666758 0.133464 0.500000 Mg\n0.466706 0.133464 0.500000 Mg\n0.866536 0.333242 0.500000 Mg\n0.466706 0.333242 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.067079 0.333593 0.500000 Mg\n0.266514 0.333593 0.500000 Mg\n0.866536 0.533294 0.500000 Mg\n0.666758 0.533294 0.500000 Mg\n0.466676 0.533324 0.500000 Mg\n0.066648 0.533324 0.500000 Mg\n0.266616 0.533231 0.500000 Mg\n0.866491 0.732982 0.500000 Mg\n0.266616 0.733384 0.500000 Mg\n0.466768 0.733384 0.500000 Mg\n0.666407 0.733485 0.500000 Mg\n0.067079 0.733486 0.500000 Mg\n0.266514 0.932921 0.500000 Mg\n0.666407 0.932921 0.500000 Mg\n0.466676 0.933352 0.500000 Mg\n0.066513 0.933487 0.500000 Mg\n0.866975 0.933488 0.500000 Mg\n0.200362 0.999971 0.665881 Mg\n0.799610 0.999971 0.665881 Mg\n0.000029 0.200390 0.665881 Mg\n0.200362 0.200390 0.665881 Mg\n0.799610 0.799638 0.665881 Mg\n0.000029 0.799639 0.665881 Mg\n0.400250 0.999980 0.666547 Mg\n0.599731 0.999981 0.666547 Mg\n0.000020 0.400269 0.666547 Mg\n0.400250 0.400269 0.666547 Mg\n0.599731 0.599750 0.666547 Mg\n0.000020 0.599751 0.666547 Mg\n0.399914 0.600086 0.666829 Mg\n0.200173 0.600087 0.666829 Mg\n0.399914 0.799828 0.666829 Mg\n0.199973 0.399947 0.667130 Mg\n0.199973 0.800027 0.667130 Mg\n0.600053 0.800027 0.667130 Mg\n0.600129 0.200258 0.667112 Mg\n0.600129 0.399870 0.667112 Mg\n0.799742 0.399871 0.667112 Mg\n0.399818 0.199909 0.667237 Mg\n0.800091 0.199909 0.667237 Mg\n0.800091 0.600182 0.667237 Mg\n0.000000 0.000000 0.668283 Mg\n0.066939 0.133878 0.831652 Mg\n0.866122 0.933061 0.831652 Mg\n0.066939 0.933061 0.831652 Mg\n0.466500 0.533500 0.833153 Mg\n0.067001 0.533501 0.833153 Mg\n0.466500 0.932999 0.833153 Mg\n0.265825 0.132912 0.833200 Mg\n0.867088 0.132913 0.833200 Mg\n0.867088 0.734175 0.833200 Mg\n0.066711 0.333149 0.833494 Mg\n0.266439 0.333150 0.833494 Mg\n0.666850 0.733561 0.833494 Mg\n0.066711 0.733561 0.833494 Mg\n0.666850 0.933289 0.833494 Mg\n0.266439 0.933289 0.833494 Mg\n0.266552 0.533103 0.833612 Mg\n0.266552 0.733448 0.833612 Mg\n0.466897 0.733448 0.833612 Mg\n0.667031 0.133351 0.833736 Mg\n0.466320 0.133351 0.833736 Mg\n0.466320 0.332969 0.833736 Mg\n0.866649 0.332969 0.833736 Mg\n0.866649 0.533680 0.833736 Mg\n0.667031 0.533680 0.833736 Mg\n0.666667 0.333333 0.833957 Mg\n-0.000001 -0.000000 0.000000 Cl\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Cl"
],
"chemical_system": "Cl-Mg",
"density": 1.7733350817337665,
"density_atomic": 0.04380464049258706,
"volume": 3424.2947393983086,
"volume_molar": 13.747723282922754,
"formula_full": "Mg149 Cl1",
"formula_reduced": "Mg149Cl",
"formula_anonymous": "AB149",
"energy": -245.19215374,
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"updated_at": "2021-11-28T01:38:00.430000Z",
"spacegroup": 187
},
{
"id": "mp-1175970",
"created_at": "2022-09-04T14:47:18.562314Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.901534 0.000000 0.000000\n0.307854 5.901606 0.000000\n2.878478 0.120759 8.155783\nLi Mn Co O\n9 2 5 16\ndirect\n0.122838 0.248830 0.253857 Li\n0.251670 0.006778 0.509184 Li\n0.622232 0.252586 0.252239 Li\n0.737127 0.008229 0.510907 Li\n0.877778 0.750280 0.745801 Li\n0.376339 0.746460 0.747853 Li\n0.500343 0.493429 0.992553 Li\n0.011671 0.494506 0.986064 Li\n0.374596 0.250141 0.746171 Li\n0.004354 0.006932 0.998744 Mn\n0.125965 0.747573 0.251338 Mn\n0.250908 0.494641 0.500088 Co\n0.500537 0.002281 0.995723 Co\n0.627908 0.750974 0.252417 Co\n0.740808 0.491374 0.504328 Co\n0.873199 0.257298 0.747655 Co\n0.895837 0.989322 0.240035 O\n0.022263 0.737650 0.485037 O\n0.372092 0.966842 0.237536 O\n0.525622 0.740493 0.485021 O\n0.638806 0.494720 0.741100 O\n0.125226 0.492087 0.730752 O\n0.241903 0.215385 0.001915 O\n0.767796 0.244346 0.003916 O\n0.362908 0.512076 0.255536 O\n0.489453 0.266942 0.493946 O\n0.881651 0.531827 0.260691 O\n0.977346 0.257307 0.502555 O\n0.103246 0.006743 0.767572 O\n0.622392 0.007476 0.770710 O\n0.749836 0.782065 0.016822 O\n0.225345 0.752409 0.011934 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.226564366111912,
"density_atomic": 0.11265466767582656,
"volume": 284.0539203584776,
"volume_molar": 5.345664661964319,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.65928466,
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"updated_at": "2021-11-28T01:38:02.186000Z",
"spacegroup": 1
},
{
"id": "mp-849376",
"created_at": "2022-09-04T14:47:18.565563Z",
"structure_string": "Li2 V4 P6 O24\n1.0\n8.874530 0.019022 -0.011280\n3.889049 -7.387984 -0.020072\n0.018374 4.726220 -6.870186\nLi V P O\n2 4 6 24\ndirect\n0.138247 0.940465 0.259912 Li\n0.861753 0.059535 0.740088 Li\n0.057295 0.303202 0.655356 V\n0.570624 0.282378 0.146953 V\n0.429376 0.717622 0.853047 V\n0.942705 0.696798 0.344644 V\n0.248230 0.218840 0.252575 P\n0.254539 0.498563 0.967339 P\n0.248899 0.785006 0.535325 P\n0.751101 0.214994 0.464675 P\n0.745461 0.501437 0.032661 P\n0.751770 0.781160 0.747425 P\n0.105847 0.389176 0.220805 O\n0.197041 0.290326 0.464775 O\n0.199218 0.344699 0.822180 O\n0.102399 0.686578 0.167349 O\n0.083099 0.762537 0.530488 O\n0.428957 0.192075 0.201149 O\n0.279341 0.623013 0.892981 O\n0.427996 0.362031 0.992082 O\n0.205531 0.974362 0.511191 O\n0.271199 0.845183 0.736646 O\n0.419707 0.577262 0.376017 O\n0.262702 0.998874 0.116484 O\n0.737298 0.001126 0.883516 O\n0.580293 0.422738 0.623983 O\n0.728801 0.154817 0.263354 O\n0.794469 0.025638 0.488809 O\n0.572004 0.637969 0.007918 O\n0.720659 0.376987 0.107019 O\n0.571043 0.807925 0.798851 O\n0.916901 0.237463 0.469512 O\n0.897601 0.313422 0.832651 O\n0.800782 0.655301 0.177819 O\n0.802960 0.709674 0.535225 O\n0.894153 0.610824 0.779195 O\n",
"nsites": 36,
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"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.895661373912624,
"density_atomic": 0.07971935106994318,
"volume": 451.5842078094033,
"volume_molar": 7.554176845614773,
"formula_full": "Li2 V4 P6 O24",
"formula_reduced": "LiV2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -286.46023353000004,
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"updated_at": "2021-11-28T01:38:01.371000Z",
"spacegroup": 2
},
{
"id": "mp-753838",
"created_at": "2022-09-04T14:47:18.568665Z",
"structure_string": "Li4 Si4 Ni4 O14\n1.0\n5.073724 0.000000 0.000000\n-2.536862 4.160795 0.000000\n0.000000 0.000000 13.026503\nLi Si Ni O\n4 4 4 14\ndirect\n0.342140 0.595534 0.585631 Li\n0.342140 0.595534 0.914369 Li\n0.746606 0.404466 0.414369 Li\n0.746606 0.404466 0.085631 Li\n0.399028 0.704254 0.363755 Si\n0.399028 0.704254 0.136245 Si\n0.694774 0.295746 0.636245 Si\n0.694774 0.295746 0.863755 Si\n0.035528 0.000000 0.000000 Ni\n0.035528 0.000000 0.500000 Ni\n0.022369 0.010467 0.250000 Ni\n0.011902 0.989533 0.750000 Ni\n0.143274 0.812645 0.135176 O\n0.143274 0.812645 0.364824 O\n0.362601 0.514826 0.250000 O\n0.730911 0.979650 0.869635 O\n0.730911 0.979650 0.630365 O\n0.362782 0.447935 0.050962 O\n0.362782 0.447935 0.449038 O\n0.330629 0.187355 0.864824 O\n0.330629 0.187355 0.635176 O\n0.847774 0.485174 0.750000 O\n0.751261 0.020350 0.369635 O\n0.751261 0.020350 0.130365 O\n0.914847 0.552065 0.949038 O\n0.914847 0.552065 0.550962 O\n",
"nsites": 26,
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"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.616192358262398,
"density_atomic": 0.09454582295987426,
"volume": 274.99892841415675,
"volume_molar": 6.369547137535445,
"formula_full": "Li4 Si4 Ni4 O14",
"formula_reduced": "Li2Si2Ni2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -183.91001915,
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"spacegroup": 40
},
{
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