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{
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"results": [
{
"id": "mp-1031871",
"created_at": "2022-09-04T14:43:52.423469Z",
"structure_string": "Mg6 Ti1 Mn1 O8\n1.0\n8.729471 0.000000 0.000000\n0.000000 4.312287 0.000000\n0.000000 0.000000 4.312287\nMg Ti Mn O\n6 1 1 8\ndirect\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249134 0.000000 0.500000 Mg\n0.750866 -0.000000 0.500000 Mg\n0.249134 0.500000 0.000000 Mg\n0.750866 0.500000 -0.000000 Mg\n0.500000 0.000000 0.000000 Ti\n-0.000000 0.000000 0.000000 Mn\n0.251340 -0.000000 -0.000000 O\n0.748660 0.000000 0.000000 O\n0.249977 0.500000 0.500000 O\n0.750023 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"density": 3.852663241563304,
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"volume": 162.33166416898027,
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"formula_full": "Mg6 Ti1 Mn1 O8",
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"formula_anonymous": "ABC6D8",
"energy": -110.79151497,
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"updated_at": "2021-11-28T01:36:20.276000Z",
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},
{
"id": "mp-1198065",
"created_at": "2022-09-04T14:43:58.006775Z",
"structure_string": "Ba24 Mg24 B24 O72 F24\n1.0\n15.431967 8.898542 0.000000\n-15.431967 8.898542 0.000000\n0.000000 0.001870 8.247719\nBa Mg B O F\n24 24 24 72 24\ndirect\n0.098502 0.288598 0.796634 Ba\n0.288598 0.098502 0.296634 Ba\n0.911680 0.915272 0.783733 Ba\n0.915272 0.911680 0.283733 Ba\n0.114036 0.298659 0.293480 Ba\n0.298659 0.114036 0.793480 Ba\n0.786497 0.094890 0.822636 Ba\n0.094890 0.786497 0.322636 Ba\n0.595662 0.787881 0.808467 Ba\n0.787881 0.595662 0.308467 Ba\n0.290413 0.600362 0.825656 Ba\n0.600362 0.290413 0.325656 Ba\n0.801098 0.116495 0.323656 Ba\n0.116495 0.801098 0.823656 Ba\n0.409430 0.420562 0.794779 Ba\n0.420562 0.409430 0.294779 Ba\n0.418149 0.911844 0.836103 Ba\n0.911844 0.418149 0.336103 Ba\n0.916665 0.409092 0.837221 Ba\n0.409092 0.916665 0.337221 Ba\n0.802541 0.614850 0.810754 Ba\n0.614850 0.802541 0.310754 Ba\n0.300443 0.612902 0.326990 Ba\n0.612902 0.300443 0.826990 Ba\n0.243920 0.241527 0.532487 Mg\n0.241527 0.243920 0.032487 Mg\n0.959564 0.099926 0.035849 Mg\n0.099926 0.959564 0.535849 Mg\n0.964825 0.106044 0.531608 Mg\n0.106044 0.964825 0.031608 Mg\n0.600511 0.961929 0.582190 Mg\n0.961929 0.600511 0.082190 Mg\n0.101656 0.459960 0.580191 Mg\n0.459960 0.101656 0.080191 Mg\n0.742126 0.243049 0.079672 Mg\n0.243049 0.742126 0.579672 Mg\n0.967018 0.606016 0.589093 Mg\n0.606016 0.967018 0.089093 Mg\n0.743615 0.241867 0.583914 Mg\n0.241867 0.743615 0.083914 Mg\n0.106380 0.464588 0.087522 Mg\n0.464588 0.106380 0.587522 Mg\n0.743599 0.744421 0.055691 Mg\n0.744421 0.743599 0.555691 Mg\n0.461326 0.600726 0.055247 Mg\n0.600726 0.461326 0.555247 Mg\n0.466936 0.606191 0.543799 Mg\n0.606191 0.466936 0.043799 Mg\n0.602251 0.102188 0.579911 B\n0.102188 0.602251 0.079911 B\n0.600980 0.103913 0.080703 B\n0.103913 0.600980 0.580703 B\n0.102286 0.100744 0.535335 B\n0.100744 0.102286 0.035335 B\n0.939005 0.269331 0.567969 B\n0.269331 0.939005 0.067969 B\n0.272265 0.438125 0.553823 B\n0.438125 0.272265 0.053823 B\n0.268193 0.438557 0.050949 B\n0.438557 0.268193 0.550949 B\n0.937168 0.270516 0.069614 B\n0.270516 0.937168 0.569614 B\n0.770005 0.937970 0.553970 B\n0.937970 0.770005 0.053970 B\n0.771293 0.939135 0.067092 B\n0.939135 0.771293 0.567092 B\n0.439755 0.771221 0.566323 B\n0.771221 0.439755 0.066323 B\n0.439467 0.771796 0.075799 B\n0.771796 0.439467 0.575799 B\n0.602206 0.604674 0.055263 B\n0.604674 0.602206 0.555263 B\n0.872191 0.788689 0.024082 O\n0.788689 0.872191 0.524082 O\n0.293878 0.373947 0.525533 O\n0.373947 0.293878 0.025533 O\n0.969790 0.219866 0.495602 O\n0.219866 0.969790 0.995602 O\n0.970153 0.718178 0.619080 O\n0.718178 0.970153 0.119080 O\n0.682267 0.609712 0.041535 O\n0.609712 0.682267 0.541535 O\n0.337152 0.523606 0.579067 O\n0.523606 0.337152 0.079067 O\n0.218702 0.467707 0.127934 O\n0.467707 0.218702 0.627934 O\n0.847062 0.992473 0.983950 O\n0.992473 0.847062 0.483950 O\n0.526776 0.523814 0.052111 O\n0.523814 0.526776 0.552111 O\n0.596978 0.679424 0.070206 O\n0.679424 0.596978 0.570206 O\n0.835502 0.023689 0.560117 O\n0.023689 0.835502 0.060117 O\n0.022206 0.336720 0.051250 O\n0.336720 0.022206 0.551250 O\n0.023595 0.525143 0.584853 O\n0.525143 0.023595 0.084853 O\n0.107820 0.181246 0.527005 O\n0.181246 0.107820 0.027005 O\n0.521355 0.026897 0.579846 O\n0.026897 0.521355 0.079846 O\n0.025471 0.021416 0.034599 O\n0.021416 0.025471 0.534599 O\n0.872028 0.289703 0.103516 O\n0.289703 0.872028 0.603516 O\n0.995347 0.348855 0.636635 O\n0.348855 0.995347 0.136635 O\n0.680790 0.108137 0.090420 O\n0.108137 0.680790 0.590420 O\n0.607611 0.182632 0.590633 O\n0.182632 0.607611 0.090633 O\n0.684360 0.916687 0.578660 O\n0.916687 0.684360 0.078660 O\n0.179341 0.596613 0.569201 O\n0.596613 0.179341 0.069201 O\n0.095303 0.177060 0.043641 O\n0.177060 0.095303 0.543641 O\n0.836834 0.525450 0.562391 O\n0.525450 0.836834 0.062391 O\n0.351192 0.234951 0.526637 O\n0.234951 0.351192 0.026637 O\n0.417548 0.685525 0.063705 O\n0.685525 0.417548 0.563705 O\n0.915741 0.184605 0.052558 O\n0.184605 0.915741 0.552558 O\n0.470185 0.718291 0.509597 O\n0.718291 0.470185 0.009597 O\n0.748447 0.854515 0.099992 O\n0.854515 0.748447 0.599992 O\n0.792103 0.374070 0.598365 O\n0.374070 0.792103 0.098365 O\n0.495799 0.849769 0.638035 O\n0.849769 0.495799 0.138035 O\n0.677021 0.096840 0.570232 O\n0.096840 0.677021 0.070232 O\n0.350038 0.496886 0.993869 O\n0.496886 0.350038 0.493869 O\n0.851282 0.237996 0.573301 O\n0.237996 0.851282 0.073301 O\n0.185863 0.415520 0.559993 O\n0.415520 0.185863 0.059993 O\n0.353320 0.744523 0.553684 O\n0.744523 0.353320 0.053684 O\n0.944768 0.081271 0.282542 F\n0.081271 0.944768 0.782542 F\n0.245555 0.245046 0.280653 F\n0.245046 0.245555 0.780653 F\n0.442661 0.578594 0.297964 F\n0.578594 0.442661 0.797964 F\n0.760045 0.735171 0.306282 F\n0.735171 0.760045 0.806282 F\n0.970648 0.118753 0.781904 F\n0.118753 0.970648 0.281904 F\n0.614166 0.974023 0.837831 F\n0.974023 0.614166 0.337831 F\n0.079555 0.443658 0.334990 F\n0.443658 0.079555 0.834990 F\n0.474839 0.619238 0.796630 F\n0.619238 0.474839 0.296630 F\n0.125040 0.470769 0.835296 F\n0.470769 0.125040 0.335296 F\n0.740873 0.250652 0.332875 F\n0.250652 0.740873 0.832875 F\n0.944824 0.581608 0.837880 F\n0.581608 0.944824 0.337880 F\n0.751114 0.237159 0.832773 F\n0.237159 0.751114 0.332773 F\n",
"nsites": 168,
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"elements": [
"Ba",
"Mg",
"B",
"O",
"F"
],
"chemical_system": "B-Ba-F-Mg-O",
"density": 4.212620443290655,
"density_atomic": 0.0741660738798862,
"volume": 2265.186644126264,
"volume_molar": 8.1198052491669,
"formula_full": "Ba24 Mg24 B24 O72 F24",
"formula_reduced": "BaMgBO3F",
"formula_anonymous": "ABCDE3",
"energy": -1202.77647736,
"energy_per_atom": -7.159383793809523,
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"updated_at": "2021-11-28T01:36:20.015000Z",
"spacegroup": 9
},
{
"id": "mp-28090",
"created_at": "2022-09-04T14:43:42.760486Z",
"structure_string": "Si8 H8 S12\n1.0\n8.247968 0.000000 0.000000\n0.000000 8.247968 0.000000\n0.000000 0.000000 9.295604\nSi H S\n8 8 12\ndirect\n0.435456 0.692037 0.626662 Si\n0.564544 0.307963 0.626662 Si\n0.807963 0.064544 0.126662 Si\n0.307963 0.435456 0.373338 Si\n0.192037 0.935456 0.126662 Si\n0.935456 0.807963 0.873338 Si\n0.064544 0.192037 0.873338 Si\n0.692037 0.564544 0.373338 Si\n0.389539 0.831853 0.718599 H\n0.610461 0.168147 0.718599 H\n0.668147 0.110461 0.218599 H\n0.168147 0.389539 0.281401 H\n0.831853 0.610461 0.281401 H\n0.110461 0.331853 0.781401 H\n0.889539 0.668147 0.781401 H\n0.331853 0.889539 0.218599 H\n0.500000 0.500000 0.772252 S\n0.500000 0.500000 0.227748 S\n0.000000 0.000000 0.727748 S\n0.000000 0.000000 0.272252 S\n0.636730 0.775818 0.499555 S\n0.363270 0.224182 0.499555 S\n0.724182 0.863270 0.999555 S\n0.224182 0.636730 0.500445 S\n0.775818 0.363270 0.500445 S\n0.863270 0.275818 0.000445 S\n0.136730 0.724182 0.000445 S\n0.275818 0.136730 0.999555 S\n",
"nsites": 28,
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"elements": [
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"S"
],
"chemical_system": "H-S-Si",
"density": 1.6215631455543453,
"density_atomic": 0.04427784570308327,
"volume": 632.37042262086,
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"formula_full": "Si8 H8 S12",
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"formula_anonymous": "A2B2C3",
"energy": -139.84359702999998,
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"updated_at": "2021-11-28T01:36:21.149000Z",
"spacegroup": 114
},
{
"id": "mp-780882",
"created_at": "2022-09-04T14:43:52.091541Z",
"structure_string": "Li2 Mn2 P2 H4 O10\n1.0\n-0.000186 -0.000173 4.855179\n5.653042 0.000172 -0.000218\n0.000265 8.356707 -0.000355\nLi Mn P H O\n2 2 2 4 10\ndirect\n0.485063 0.000025 0.567282 Li\n0.985004 0.500075 0.432730 Li\n0.122814 0.499987 0.019596 Mn\n0.623350 0.000024 0.980301 Mn\n0.193027 0.999991 0.222925 P\n0.692790 0.499996 0.776989 P\n0.164560 0.138302 0.786231 H\n0.664293 0.361718 0.213810 H\n0.664331 0.638292 0.213805 H\n0.164503 0.861708 0.786239 H\n0.238897 0.999929 0.403754 O\n0.738937 0.499950 0.596195 O\n0.884799 0.000002 0.182901 O\n0.384645 0.499997 0.817303 O\n0.289502 0.999998 0.773601 O\n0.789313 0.500002 0.226374 O\n0.337822 0.220192 0.140900 O\n0.837898 0.280001 0.859109 O\n0.837932 0.720007 0.859073 O\n0.337769 0.779806 0.140881 O\n",
"nsites": 20,
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"elements": [
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"density": 2.531984599387425,
"density_atomic": 0.08719816864318645,
"volume": 229.36261519252415,
"volume_molar": 6.906269768855474,
"formula_full": "Li2 Mn2 P2 H4 O10",
"formula_reduced": "LiMnPH2O5",
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"energy": -138.85773042999998,
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"updated_at": "2021-11-28T01:36:20.411000Z",
"spacegroup": 31
},
{
"id": "mp-766376",
"created_at": "2022-09-04T14:43:48.317475Z",
"structure_string": "Li8 Mn6 Fe2 P8 O32\n1.0\n6.153719 10.521402 0.000000\n-6.153719 10.521402 0.000000\n0.000000 0.020562 4.788115\nLi Mn Fe P O\n8 6 2 8 32\ndirect\n0.498959 0.250311 0.499953 Li\n0.250311 0.498959 0.499953 Li\n0.749821 0.999742 0.499835 Li\n0.999742 0.749821 0.499835 Li\n0.499875 0.749122 0.000297 Li\n0.749122 0.499875 0.000297 Li\n0.249663 0.000162 0.999785 Li\n0.000162 0.249663 0.999785 Li\n0.514957 0.016147 0.973016 Mn\n0.016147 0.514957 0.973016 Mn\n0.266049 0.764775 0.526704 Mn\n0.764775 0.266049 0.526704 Mn\n0.733987 0.733987 0.473519 Mn\n0.984188 0.984188 0.026639 Mn\n0.234170 0.234170 0.471670 Fe\n0.483764 0.483764 0.028711 Fe\n0.828628 0.828628 0.911231 P\n0.328046 0.328046 0.911054 P\n0.577603 0.577603 0.589833 P\n0.079033 0.079033 0.587400 P\n0.922213 0.419934 0.413226 P\n0.419934 0.922213 0.413226 P\n0.670343 0.171783 0.087117 P\n0.171783 0.670343 0.087117 P\n0.897267 0.897267 0.788091 O\n0.397197 0.397197 0.792200 O\n0.394153 0.193032 0.774623 O\n0.894749 0.692973 0.778548 O\n0.692973 0.894749 0.778548 O\n0.193032 0.394153 0.774623 O\n0.673253 0.172220 0.766484 O\n0.172220 0.673253 0.766484 O\n0.422768 0.922221 0.733876 O\n0.922221 0.422768 0.733876 O\n0.643635 0.442397 0.724932 O\n0.442397 0.643635 0.724932 O\n0.144917 0.943541 0.721412 O\n0.943541 0.144917 0.721412 O\n0.147738 0.147738 0.707934 O\n0.646412 0.646412 0.709580 O\n0.853784 0.351782 0.289108 O\n0.351782 0.853784 0.289108 O\n0.555672 0.856340 0.278032 O\n0.058977 0.353321 0.283861 O\n0.353321 0.058977 0.283861 O\n0.856340 0.555672 0.278032 O\n0.076756 0.076756 0.266732 O\n0.575996 0.575996 0.268545 O\n0.826714 0.826714 0.232105 O\n0.325594 0.325594 0.232208 O\n0.308712 0.603333 0.215812 O\n0.805239 0.106560 0.221094 O\n0.603333 0.308712 0.215812 O\n0.106560 0.805239 0.221094 O\n0.601962 0.103211 0.211808 O\n0.103211 0.601962 0.211808 O\n",
"nsites": 56,
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"elements": [
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"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P",
"density": 3.3654740164517336,
"density_atomic": 0.0903196369720081,
"volume": 620.0202068721285,
"volume_molar": 6.66758742826478,
"formula_full": "Li8 Mn6 Fe2 P8 O32",
"formula_reduced": "Li4Mn3Fe(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -434.03242688,
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"updated_at": "2021-11-28T01:36:20.576000Z",
"spacegroup": 8
},
{
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"formula_full": "Er12 P36 O108",
"formula_reduced": "Er(PO3)3",
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"updated_at": "2021-11-28T01:36:19.712000Z",
"spacegroup": 14
},
{
"id": "mp-1193207",
"created_at": "2022-09-04T14:43:54.640522Z",
"structure_string": "Ho8 Zn4 S16\n1.0\n6.340199 0.000000 0.000000\n0.000000 7.851052 0.000000\n0.000000 0.000000 13.516929\nHo Zn S\n8 4 16\ndirect\n0.000000 0.500000 0.000000 Ho\n0.500000 0.000000 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Ho\n0.500811 0.750000 0.233186 Ho\n0.999189 0.750000 0.733186 Ho\n0.499189 0.250000 0.766814 Ho\n0.000811 0.250000 0.266814 Ho\n0.915619 0.750000 0.404593 Zn\n0.584381 0.750000 0.904593 Zn\n0.084381 0.250000 0.595407 Zn\n0.415619 0.250000 0.095407 Zn\n0.745324 0.512411 0.331461 S\n0.754676 0.987589 0.831461 S\n0.254676 0.012411 0.668539 S\n0.245324 0.487589 0.168539 S\n0.254676 0.487589 0.668539 S\n0.245324 0.012411 0.168539 S\n0.745324 0.987589 0.331461 S\n0.754676 0.512411 0.831461 S\n0.278193 0.750000 0.408155 S\n0.221807 0.750000 0.908155 S\n0.721807 0.250000 0.591845 S\n0.778193 0.250000 0.091845 S\n0.758725 0.750000 0.567292 S\n0.741275 0.750000 0.067292 S\n0.241275 0.250000 0.432708 S\n0.258725 0.250000 0.932708 S\n",
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}
]
}