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{
"id": "mp-1366800",
"created_at": "2022-09-04T14:39:22.378812Z",
"structure_string": "Pr2 Mn4 O12\n1.0\n5.357021 0.000000 0.000000\n0.000000 5.416702 0.000000\n0.000000 0.000000 7.617481\nPr Mn O\n2 4 12\ndirect\n0.013302 0.710504 0.000000 Pr\n0.513302 0.289496 0.500000 Pr\n0.009836 0.237707 0.753444 Mn\n0.009836 0.237707 0.246556 Mn\n0.509836 0.762293 0.253444 Mn\n0.509836 0.762293 0.746556 Mn\n0.058709 0.251824 0.500000 O\n0.216012 0.962611 0.781232 O\n0.216012 0.962611 0.218768 O\n0.275872 0.471974 0.219311 O\n0.275872 0.471974 0.780689 O\n0.434812 0.746073 0.500000 O\n0.558709 0.748176 0.000000 O\n0.716012 0.037389 0.718768 O\n0.716012 0.037389 0.281232 O\n0.775872 0.528026 0.719311 O\n0.775872 0.528026 0.280689 O\n0.934812 0.253927 0.000000 O\n",
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"formula_full": "Pr2 Mn4 O12",
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{
"id": "mp-1183896",
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"structure_string": "Eu2 Ag1 Ge1\n1.0\n0.000000 3.758264 3.758264\n3.758264 0.000000 3.758264\n3.758264 3.758264 0.000000\nEu Ag Ge\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
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"volume_molar": 15.983900173696309,
"formula_full": "Eu2 Ag1 Ge1",
"formula_reduced": "Eu2AgGe",
"formula_anonymous": "ABC2",
"energy": -29.94179801,
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"updated_at": "2021-11-28T01:34:44.421000Z",
"spacegroup": 225
},
{
"id": "mp-1225409",
"created_at": "2022-09-04T14:39:16.134446Z",
"structure_string": "Dy6 Mn1 Si2 S14\n1.0\n4.961237 -8.593115 0.000000\n4.961237 8.593115 0.000000\n0.000000 0.000000 5.615169\nDy Mn Si S\n6 1 2 14\ndirect\n0.977297 0.433200 0.750534 Dy\n0.455903 0.022703 0.750534 Dy\n0.566800 0.544097 0.750534 Dy\n0.689077 0.899901 0.250012 Dy\n0.210825 0.310923 0.250012 Dy\n0.100099 0.789175 0.250012 Dy\n0.333333 0.666667 0.511888 Mn\n0.666667 0.333333 0.165094 Si\n0.000000 0.000000 0.662896 Si\n0.666667 0.333333 0.540626 S\n0.000000 0.000000 0.038661 S\n0.084568 0.504499 0.272461 S\n0.419931 0.915432 0.272461 S\n0.495501 0.580069 0.272461 S\n0.581994 0.830762 0.756101 S\n0.248768 0.418006 0.756101 S\n0.169238 0.751232 0.756101 S\n0.814235 0.558967 0.013907 S\n0.744732 0.185765 0.013907 S\n0.441033 0.255268 0.013907 S\n0.852856 0.774341 0.511942 S\n0.921486 0.147144 0.511942 S\n0.225659 0.078514 0.511942 S\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Dy",
"Mn",
"Si",
"S"
],
"chemical_system": "Dy-Mn-S-Si",
"density": 5.323894494613837,
"density_atomic": 0.048039050038481135,
"volume": 478.77716111322167,
"volume_molar": 12.535928073465302,
"formula_full": "Dy6 Mn1 Si2 S14",
"formula_reduced": "Dy6Mn(SiS7)2",
"formula_anonymous": "AB2C6D14",
"energy": -149.06791966,
"energy_per_atom": -6.48121389826087,
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"energy_uncorrected": -142.02591966,
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"updated_at": "2021-11-28T01:34:41.245000Z",
"spacegroup": 143
},
{
"id": "mp-1208241",
"created_at": "2022-09-04T14:39:06.766168Z",
"structure_string": "Ti4 Fe1 Se8\n1.0\n3.558788 6.011993 0.000000\n-3.558788 6.011993 0.000000\n0.000000 5.977060 6.155033\nTi Fe Se\n4 1 8\ndirect\n0.738379 0.261621 0.500000 Ti\n0.261621 0.738379 0.500000 Ti\n0.746457 0.746457 0.009515 Ti\n0.253543 0.253543 0.990485 Ti\n0.000000 0.000000 0.000000 Fe\n0.453469 0.453469 0.330980 Se\n0.546531 0.546531 0.669020 Se\n0.543761 0.048339 0.169170 Se\n0.456239 0.951661 0.830830 Se\n0.951661 0.456239 0.830830 Se\n0.048339 0.543761 0.169170 Se\n0.955643 0.955643 0.335222 Se\n0.044357 0.044357 0.664778 Se\n",
"nsites": 13,
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"elements": [
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"Fe",
"Se"
],
"chemical_system": "Fe-Se-Ti",
"density": 5.541834460145279,
"density_atomic": 0.04935854933872141,
"volume": 263.37889127956197,
"volume_molar": 12.200805819217376,
"formula_full": "Ti4 Fe1 Se8",
"formula_reduced": "Ti4FeSe8",
"formula_anonymous": "AB4C8",
"energy": -84.86527917,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:29.487000Z",
"spacegroup": 12
},
{
"id": "mp-1222373",
"created_at": "2022-09-04T14:39:22.232181Z",
"structure_string": "Lu1 Al6 Cr6\n1.0\n-2.522975 4.330147 4.390081\n2.522975 -4.330147 4.390081\n2.522975 4.330147 -4.390081\nLu Al Cr\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Lu\n0.345884 0.000000 0.345884 Al\n0.654116 0.000000 0.654116 Al\n0.331170 0.331170 0.000000 Al\n0.668830 0.668830 0.000000 Al\n0.805287 0.500000 0.305287 Al\n0.194713 0.500000 0.694713 Al\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.761732 0.261732 0.500000 Cr\n0.238268 0.738268 0.500000 Cr\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Lu",
"Al",
"Cr"
],
"chemical_system": "Al-Cr-Lu",
"density": 5.6160866919311045,
"density_atomic": 0.06776340811807577,
"volume": 191.84395178807827,
"volume_molar": 8.887009858634316,
"formula_full": "Lu1 Al6 Cr6",
"formula_reduced": "Lu(AlCr)6",
"formula_anonymous": "AB6C6",
"energy": -86.46925822,
"energy_per_atom": -6.651481401538462,
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"updated_at": "2021-11-28T01:34:24.539000Z",
"spacegroup": 71
},
{
"id": "mp-763274",
"created_at": "2022-09-04T14:39:16.193768Z",
"structure_string": "Mn6 O8 F4\n1.0\n3.038335 0.000000 0.000000\n0.000000 4.676076 0.000000\n0.000000 0.000000 13.953356\nMn O F\n6 8 4\ndirect\n0.500000 0.924622 0.673776 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.075378 0.326224 Mn\n0.000000 0.424622 0.826224 Mn\n0.000000 0.575378 0.173776 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.178658 0.934835 O\n0.000000 0.261209 0.266911 O\n0.500000 0.238791 0.766911 O\n0.500000 0.321342 0.434835 O\n0.500000 0.761209 0.233089 O\n0.500000 0.678658 0.565165 O\n0.000000 0.738791 0.733089 O\n0.000000 0.821342 0.065165 O\n0.000000 0.146517 0.608310 F\n0.500000 0.353483 0.108310 F\n0.500000 0.646517 0.891690 F\n0.000000 0.853483 0.391690 F\n",
"nsites": 18,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.469746874504507,
"density_atomic": 0.09079806904646741,
"volume": 198.24210128068034,
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"formula_full": "Mn6 O8 F4",
"formula_reduced": "Mn3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -140.8668505,
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"updated_at": "2021-11-28T01:34:41.332000Z",
"spacegroup": 58
},
{
"id": "mp-1178011",
"created_at": "2022-09-04T14:39:09.888790Z",
"structure_string": "Li16 Fe16 S24 O96\n1.0\n8.751399 0.000000 0.000000\n0.000000 8.820168 0.000000\n0.000000 0.000000 24.361515\nLi Fe S O\n16 16 24 96\ndirect\n0.037008 0.621762 0.290726 Li\n0.037008 0.878238 0.790726 Li\n0.143448 0.931205 0.009471 Li\n0.143448 0.568795 0.509471 Li\n0.356552 0.068795 0.509471 Li\n0.356552 0.431205 0.009471 Li\n0.462992 0.121762 0.290726 Li\n0.462992 0.378238 0.790726 Li\n0.537008 0.621762 0.209274 Li\n0.537008 0.878238 0.709274 Li\n0.643448 0.568795 0.990529 Li\n0.643448 0.931205 0.490529 Li\n0.856552 0.431205 0.490529 Li\n0.856552 0.068795 0.990529 Li\n0.962992 0.121762 0.209274 Li\n0.962992 0.378238 0.709274 Li\n0.002891 0.400922 0.064848 Fe\n0.002891 0.099078 0.564848 Fe\n0.001290 0.794104 0.178210 Fe\n0.001290 0.705896 0.678210 Fe\n0.498709 0.294104 0.178210 Fe\n0.498709 0.205896 0.678210 Fe\n0.497109 0.599078 0.564848 Fe\n0.497109 0.900922 0.064848 Fe\n0.502891 0.400922 0.435152 Fe\n0.502891 0.099078 0.935152 Fe\n0.501290 0.705896 0.821790 Fe\n0.501290 0.794104 0.321790 Fe\n0.998710 0.294104 0.321790 Fe\n0.998710 0.205896 0.821790 Fe\n0.997109 0.900922 0.435152 Fe\n0.997109 0.599078 0.935152 Fe\n0.143852 0.946618 0.299333 S\n0.143852 0.553382 0.799333 S\n0.148376 0.253309 0.447666 S\n0.148376 0.246691 0.947666 S\n0.195407 0.093622 0.116302 S\n0.195407 0.406378 0.616302 S\n0.304593 0.593622 0.116302 S\n0.304593 0.906378 0.616302 S\n0.351624 0.753309 0.447666 S\n0.351624 0.746691 0.947666 S\n0.356148 0.446618 0.299333 S\n0.356148 0.053382 0.799333 S\n0.643852 0.553382 0.700667 S\n0.643852 0.946618 0.200667 S\n0.648376 0.253309 0.052334 S\n0.648376 0.246691 0.552334 S\n0.695407 0.093622 0.383698 S\n0.695407 0.406378 0.883698 S\n0.804593 0.593622 0.383698 S\n0.804593 0.906378 0.883698 S\n0.851624 0.753309 0.052334 S\n0.851624 0.746691 0.552334 S\n0.856148 0.446618 0.200667 S\n0.856148 0.053382 0.700667 S\n0.064422 0.388712 0.466056 O\n0.064422 0.111288 0.966056 O\n0.081566 0.093686 0.278581 O\n0.081566 0.406314 0.778581 O\n0.084662 0.110907 0.475315 O\n0.084662 0.389093 0.975315 O\n0.088797 0.913911 0.354778 O\n0.088797 0.586089 0.854778 O\n0.095287 0.191652 0.083212 O\n0.095287 0.308348 0.583212 O\n0.092809 0.822043 0.261662 O\n0.092809 0.677957 0.761662 O\n0.098692 0.010065 0.156789 O\n0.098692 0.489935 0.656789 O\n0.139043 0.232641 0.388147 O\n0.139043 0.267359 0.888147 O\n0.185273 0.453941 0.298050 O\n0.185273 0.046059 0.798050 O\n0.187922 0.680147 0.146026 O\n0.187922 0.819853 0.646026 O\n0.188711 0.764389 0.466032 O\n0.188711 0.735611 0.966032 O\n0.230715 0.017185 0.577669 O\n0.230715 0.482815 0.077669 O\n0.269285 0.982815 0.077669 O\n0.269285 0.517185 0.577669 O\n0.311289 0.235611 0.966032 O\n0.311289 0.264389 0.466032 O\n0.312078 0.180147 0.146026 O\n0.312078 0.319853 0.646026 O\n0.314727 0.953941 0.298050 O\n0.314727 0.546059 0.798050 O\n0.360957 0.732641 0.388147 O\n0.360957 0.767359 0.888147 O\n0.401308 0.510065 0.156789 O\n0.401308 0.989935 0.656789 O\n0.407191 0.322043 0.261662 O\n0.407191 0.177957 0.761662 O\n0.404713 0.691652 0.083212 O\n0.404713 0.808348 0.583212 O\n0.411203 0.086089 0.854778 O\n0.411203 0.413911 0.354778 O\n0.415338 0.610907 0.475315 O\n0.415338 0.889093 0.975315 O\n0.418434 0.593686 0.278581 O\n0.418434 0.906314 0.778581 O\n0.435578 0.611288 0.966056 O\n0.435578 0.888712 0.466056 O\n0.564422 0.388712 0.033944 O\n0.564422 0.111288 0.533944 O\n0.581566 0.093686 0.221419 O\n0.581566 0.406314 0.721419 O\n0.584662 0.110907 0.024685 O\n0.584662 0.389093 0.524685 O\n0.588797 0.586089 0.645222 O\n0.588797 0.913911 0.145222 O\n0.595287 0.191652 0.416788 O\n0.595287 0.308348 0.916788 O\n0.592809 0.822043 0.238338 O\n0.592809 0.677957 0.738338 O\n0.598692 0.010065 0.343211 O\n0.598692 0.489935 0.843211 O\n0.639043 0.232641 0.111853 O\n0.639043 0.267359 0.611853 O\n0.685273 0.453941 0.201950 O\n0.685273 0.046059 0.701950 O\n0.687922 0.680147 0.353974 O\n0.687922 0.819853 0.853974 O\n0.688711 0.764389 0.033968 O\n0.688711 0.735611 0.533968 O\n0.730715 0.482815 0.422331 O\n0.730715 0.017185 0.922331 O\n0.769285 0.982815 0.422331 O\n0.769285 0.517185 0.922331 O\n0.811289 0.264389 0.033968 O\n0.811289 0.235611 0.533968 O\n0.812078 0.180147 0.353974 O\n0.812078 0.319853 0.853974 O\n0.814727 0.546059 0.701950 O\n0.814727 0.953941 0.201950 O\n0.860957 0.732641 0.111853 O\n0.860957 0.767359 0.611853 O\n0.901308 0.510065 0.343211 O\n0.901308 0.989935 0.843211 O\n0.907191 0.322043 0.238338 O\n0.907191 0.177957 0.738338 O\n0.904713 0.691652 0.416788 O\n0.904713 0.808348 0.916788 O\n0.911203 0.413911 0.145222 O\n0.911203 0.086089 0.645222 O\n0.915338 0.610907 0.024685 O\n0.915338 0.889093 0.524685 O\n0.918434 0.593686 0.221419 O\n0.918434 0.906314 0.721419 O\n0.935578 0.611288 0.533944 O\n0.935578 0.888712 0.033944 O\n",
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"elements": [
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"formula_full": "Li16 Fe16 S24 O96",
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"spacegroup": 61
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{
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"structure_string": "Eu2 B8 O14\n1.0\n4.278749 0.000000 0.000000\n0.000000 4.472360 0.000000\n0.000000 0.000000 10.842452\nEu B O\n2 8 14\ndirect\n0.510346 0.209653 0.500000 Eu\n0.010346 0.790347 0.000000 Eu\n0.505646 0.822559 0.251131 B\n0.005646 0.177441 0.248869 B\n0.531458 0.325947 0.121615 B\n0.031458 0.674053 0.378385 B\n0.031458 0.674053 0.621615 B\n0.531458 0.325947 0.878385 B\n0.005646 0.177441 0.751131 B\n0.505646 0.822559 0.748869 B\n0.461101 0.642059 0.142222 O\n0.365894 0.729388 0.635697 O\n0.865894 0.270612 0.864303 O\n0.865894 0.270612 0.135697 O\n0.861792 0.869454 0.721025 O\n0.361792 0.130546 0.778975 O\n0.361792 0.130546 0.221025 O\n0.861792 0.869454 0.278975 O\n0.961101 0.357941 0.642222 O\n0.461101 0.642059 0.857778 O\n0.924871 0.768851 0.500000 O\n0.424871 0.231149 0.000000 O\n0.365894 0.729388 0.364303 O\n0.961101 0.357941 0.357778 O\n",
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