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{
"id": "mp-1046491",
"created_at": "2022-09-04T14:45:14.825698Z",
"structure_string": "Ba2 Mg2 Tl2 Co3 O10\n1.0\n3.867813 0.000000 0.000000\n-0.025387 3.903619 0.000000\n-1.688923 -1.807392 17.871187\nBa Mg Tl Co O\n2 2 2 3 10\ndirect\n0.850425 0.891680 0.722045 Ba\n0.176590 0.186424 0.279569 Ba\n0.091267 0.099616 0.090978 Mg\n0.950269 0.993219 0.911872 Mg\n0.280684 0.379849 0.565426 Tl\n0.728769 0.820233 0.435467 Tl\n0.633314 0.622917 0.158315 Co\n0.410199 0.438613 0.842625 Co\n0.439694 0.633720 0.000227 Co\n0.136557 0.615509 0.160310 O\n0.687297 0.698604 0.316832 O\n0.637070 0.118805 0.154209 O\n0.235604 0.177177 0.446641 O\n0.371420 0.154923 0.995634 O\n0.408928 0.934425 0.839006 O\n0.332538 0.368691 0.683718 O\n0.911120 0.432067 0.847292 O\n0.778574 0.724874 0.554239 O\n0.921721 0.707568 0.004630 O\n",
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"spacegroup": 1
},
{
"id": "mp-504265",
"created_at": "2022-09-04T14:45:14.851579Z",
"structure_string": "Cu4 P4 O16\n1.0\n8.621990 0.000000 0.000000\n0.000000 4.762871 0.000000\n0.000000 3.536902 6.972148\nCu P O\n4 4 16\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.676436 0.136091 0.812869 P\n0.823564 0.136091 0.312869 P\n0.176436 0.863909 0.687131 P\n0.323564 0.863909 0.187131 P\n0.627320 0.827468 0.985689 O\n0.127320 0.172532 0.514311 O\n0.609623 0.205096 0.614471 O\n0.639197 0.433518 0.840320 O\n0.139197 0.566482 0.659680 O\n0.142126 0.864842 0.207143 O\n0.890377 0.205096 0.114471 O\n0.857874 0.135158 0.792857 O\n0.860803 0.433518 0.340320 O\n0.372680 0.172532 0.014311 O\n0.642126 0.135158 0.292857 O\n0.360803 0.566482 0.159680 O\n0.872680 0.827468 0.485689 O\n0.390377 0.794904 0.385529 O\n0.357874 0.864842 0.707143 O\n0.109623 0.794904 0.885529 O\n",
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"elements": [
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],
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"density": 3.6774179689903455,
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"volume": 286.31422868436556,
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"formula_full": "Cu4 P4 O16",
"formula_reduced": "CuPO4",
"formula_anonymous": "ABC4",
"energy": -162.19305638,
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"spacegroup": 14
},
{
"id": "mp-1094560",
"created_at": "2022-09-04T14:45:14.819736Z",
"structure_string": "Mg4 Sb2\n1.0\n5.561683 -2.811209 0.000000\n5.561683 2.811209 0.000000\n4.140730 0.000000 4.657207\nMg Sb\n4 2\ndirect\n0.000000 0.660145 0.339855 Mg\n0.339855 0.000000 0.660145 Mg\n0.500000 0.500000 0.500000 Mg\n0.660145 0.339855 0.000000 Mg\n0.151282 0.151282 0.151282 Sb\n0.848718 0.848718 0.848718 Sb\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Mg-Sb",
"density": 3.885235185015339,
"density_atomic": 0.04119991755230263,
"volume": 145.63135939248173,
"volume_molar": 14.616875755527884,
"formula_full": "Mg4 Sb2",
"formula_reduced": "Mg2Sb",
"formula_anonymous": "AB2",
"energy": -15.50303762,
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"updated_at": "2021-11-28T01:36:59.819000Z",
"spacegroup": 155
},
{
"id": "mp-774617",
"created_at": "2022-09-04T14:45:14.791266Z",
"structure_string": "Li8 Ti4 Mn8 Cr6 O36\n1.0\n2.928848 0.000000 0.000000\n0.000000 9.029117 0.000000\n0.000000 0.000000 25.232113\nLi Ti Mn Cr O\n8 4 8 6 36\ndirect\n0.000000 0.180267 0.000641 Li\n0.000000 0.197651 0.202980 Li\n0.000000 0.302349 0.702980 Li\n0.000000 0.319733 0.500641 Li\n0.000000 0.680267 0.499359 Li\n0.000000 0.697651 0.297020 Li\n0.000000 0.802349 0.797020 Li\n0.000000 0.819733 0.999359 Li\n0.000000 0.000409 0.106767 Ti\n0.000000 0.499591 0.606767 Ti\n0.000000 0.500409 0.393233 Ti\n0.000000 0.999591 0.893233 Ti\n0.000000 0.021780 0.309959 Mn\n0.500000 0.137972 0.587561 Mn\n0.500000 0.362028 0.087561 Mn\n0.000000 0.478220 0.809959 Mn\n0.000000 0.521780 0.190041 Mn\n0.500000 0.637972 0.912439 Mn\n0.500000 0.862028 0.412439 Mn\n0.000000 0.978220 0.690041 Mn\n0.000000 0.000000 0.500000 Cr\n0.500000 0.143611 0.804349 Cr\n0.500000 0.356389 0.304349 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.643611 0.695651 Cr\n0.500000 0.856389 0.195651 Cr\n0.000000 0.000997 0.420910 O\n0.000000 0.999003 0.579090 O\n0.500000 0.034405 0.940925 O\n0.500000 0.056427 0.161667 O\n0.500000 0.103024 0.662306 O\n0.000000 0.115912 0.755238 O\n0.500000 0.151883 0.509708 O\n0.500000 0.141719 0.283119 O\n0.000000 0.181707 0.856836 O\n0.000000 0.222067 0.088891 O\n0.000000 0.277933 0.588891 O\n0.000000 0.318293 0.356836 O\n0.500000 0.358281 0.783119 O\n0.500000 0.348117 0.009708 O\n0.000000 0.384088 0.255238 O\n0.500000 0.396976 0.162306 O\n0.500000 0.443573 0.661667 O\n0.500000 0.465595 0.440925 O\n0.000000 0.500997 0.079090 O\n0.000000 0.499003 0.920910 O\n0.500000 0.534405 0.559075 O\n0.500000 0.556427 0.338333 O\n0.500000 0.603024 0.837694 O\n0.000000 0.615912 0.744762 O\n0.500000 0.651883 0.990292 O\n0.500000 0.641719 0.216881 O\n0.000000 0.681707 0.643164 O\n0.000000 0.722067 0.411109 O\n0.000000 0.777933 0.911109 O\n0.000000 0.818293 0.143164 O\n0.500000 0.858281 0.716881 O\n0.500000 0.848117 0.490292 O\n0.000000 0.884088 0.244762 O\n0.500000 0.896976 0.337694 O\n0.500000 0.943573 0.838333 O\n0.500000 0.965595 0.059075 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O-Ti",
"density": 3.918173961239208,
"density_atomic": 0.09291716582831647,
"volume": 667.2609893693672,
"volume_molar": 6.481192905869665,
"formula_full": "Li8 Ti4 Mn8 Cr6 O36",
"formula_reduced": "Li4Ti2Mn4Cr3O18",
"formula_anonymous": "A2B3C4D4E18",
"energy": -503.16740895999993,
"energy_per_atom": -8.11560337032258,
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"updated_at": "2021-11-28T01:36:57.056000Z",
"spacegroup": 55
},
{
"id": "mp-1217922",
"created_at": "2022-09-04T14:45:12.331569Z",
"structure_string": "Ta1 Re1 Se4\n1.0\n1.726969 -2.991199 0.000000\n1.726969 2.991199 0.000000\n0.000000 0.000000 12.922012\nTa Re Se\n1 1 4\ndirect\n0.333333 0.666667 0.000000 Ta\n0.666667 0.333333 0.500000 Re\n0.666667 0.333333 0.130169 Se\n0.333333 0.666667 0.378232 Se\n0.333333 0.666667 0.621768 Se\n0.666667 0.333333 0.869831 Se\n",
"nsites": 6,
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"elements": [
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"Re",
"Se"
],
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"density": 8.495257768843972,
"density_atomic": 0.04494291795640543,
"volume": 133.50268012904706,
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"formula_full": "Ta1 Re1 Se4",
"formula_reduced": "TaReSe4",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:36:47.391000Z",
"spacegroup": 187
},
{
"id": "mp-1378814",
"created_at": "2022-09-04T14:45:14.790424Z",
"structure_string": "Ca4 Cu8 O16\n1.0\n3.062613 0.000000 0.000000\n0.000000 9.028333 0.000000\n0.000000 0.000000 10.598915\nCa Cu O\n4 8 16\ndirect\n0.250000 0.241571 0.339744 Ca\n0.750000 0.758429 0.660256 Ca\n0.250000 0.741571 0.160256 Ca\n0.750000 0.258429 0.839744 Ca\n0.750000 0.416556 0.101006 Cu\n0.250000 0.083444 0.601006 Cu\n0.750000 0.916556 0.398994 Cu\n0.250000 0.583444 0.898994 Cu\n0.250000 0.560646 0.386961 Cu\n0.750000 0.439354 0.613039 Cu\n0.250000 0.060646 0.113039 Cu\n0.750000 0.939354 0.886961 Cu\n0.750000 0.917671 0.074167 O\n0.250000 0.082329 0.925833 O\n0.750000 0.417671 0.425833 O\n0.250000 0.582329 0.574167 O\n0.750000 0.025487 0.715705 O\n0.250000 0.974513 0.284295 O\n0.750000 0.525487 0.784295 O\n0.250000 0.474513 0.215705 O\n0.750000 0.617457 0.024679 O\n0.250000 0.382543 0.975321 O\n0.750000 0.117457 0.475321 O\n0.250000 0.882543 0.524679 O\n0.250000 0.793834 0.839861 O\n0.750000 0.206166 0.160139 O\n0.750000 0.706166 0.339861 O\n0.250000 0.293834 0.660139 O\n",
"nsites": 28,
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"formula_full": "Ca4 Cu8 O16",
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"energy": -162.85169431999998,
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{
"id": "mp-11621",
"created_at": "2022-09-04T14:45:14.789677Z",
"structure_string": "Zn1 Ni1 Sb1\n1.0\n0.000000 2.973321 2.973321\n2.973321 0.000000 2.973321\n2.973321 2.973321 0.000000\nZn Ni Sb\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Ni\n0.750000 0.750000 0.750000 Sb\n",
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"formula_full": "Zn1 Ni1 Sb1",
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"spacegroup": 216
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{
"id": "mp-1216010",
"created_at": "2022-09-04T14:45:14.773405Z",
"structure_string": "Zr1 Ga6 Fe5 Co1\n1.0\n0.000000 0.000000 5.042687\n-4.170150 4.335636 2.521343\n-4.170150 -4.335636 -2.521343\nZr Ga Fe Co\n1 6 5 1\ndirect\n0.998141 0.001859 0.998141 Zr\n0.501325 0.004644 0.503976 Ga\n0.998007 0.004644 0.503976 Ga\n0.501325 0.496024 0.995356 Ga\n0.998007 0.496024 0.995356 Ga\n0.500499 0.794928 0.795926 Ga\n0.500499 0.204074 0.205072 Ga\n0.360737 0.639263 0.360737 Fe\n0.000071 0.363350 0.363491 Fe\n0.000071 0.636509 0.636650 Fe\n0.726278 0.773722 0.226278 Fe\n0.282027 0.217973 0.782027 Fe\n0.633013 0.366987 0.633013 Co\n",
"nsites": 13,
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"density": 7.719783634511596,
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"volume": 182.34610812798104,
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"formula_full": "Zr1 Ga6 Fe5 Co1",
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{
"id": "mp-1177185",
"created_at": "2022-09-04T14:45:14.772583Z",
"structure_string": "Li10 Fe6 O16\n1.0\n9.901582 0.000000 0.000000\n0.000000 5.813963 0.000000\n0.000000 2.856342 5.077500\nLi Fe O\n10 6 16\ndirect\n0.052383 0.835747 0.820552 Li\n0.533530 0.657674 0.671239 Li\n0.281358 0.669845 0.660424 Li\n0.047174 0.338567 0.820948 Li\n0.549027 0.161664 0.672436 Li\n0.049027 0.838336 0.327564 Li\n0.547174 0.661433 0.179052 Li\n0.781358 0.330155 0.339576 Li\n0.033530 0.342326 0.328761 Li\n0.552383 0.164253 0.179448 Li\n0.287714 0.170109 0.659351 Fe\n0.787714 0.829891 0.340649 Fe\n0.787059 0.331905 0.838367 Fe\n0.286878 0.170288 0.161708 Fe\n0.786878 0.829712 0.838292 Fe\n0.287059 0.668095 0.161633 Fe\n0.667136 0.993581 0.000082 O\n0.394072 0.839249 0.838752 O\n0.675339 0.495203 0.986879 O\n0.908702 0.669500 0.676402 O\n0.396456 0.319508 0.826418 O\n0.674470 0.976953 0.505016 O\n0.677362 0.500978 0.518011 O\n0.895621 0.169819 0.688055 O\n0.395621 0.830181 0.311945 O\n0.177362 0.499022 0.481989 O\n0.174470 0.023047 0.494984 O\n0.167136 0.006419 0.999918 O\n0.408702 0.330500 0.323598 O\n0.896456 0.680492 0.173582 O\n0.175339 0.504797 0.013121 O\n0.894072 0.160751 0.161248 O\n",
"nsites": 32,
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"volume": 292.2986328800136,
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"formula_full": "Li10 Fe6 O16",
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"energy": -208.10454788,
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"spacegroup": 4
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{
"id": "mp-1072051",
"created_at": "2022-09-04T14:45:12.096622Z",
"structure_string": "Tb1 B2 Rh3\n1.0\n2.721871 -4.714419 0.000000\n2.721871 4.714419 0.000000\n0.000000 0.000000 3.141917\nTb B Rh\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Tb\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n0.500000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n",
"nsites": 6,
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"spacegroup": 191
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{
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{
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}
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}