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{
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"results": [
{
"id": "mp-1076207",
"created_at": "2022-09-04T14:39:08.164046Z",
"structure_string": "Ca28 Mg4 Ti4 Mn28 O80\n1.0\n-0.024648 -0.057951 10.914664\n11.155274 0.014015 -0.024895\n-5.545438 15.023059 -5.524998\nCa Mg Ti Mn O\n28 4 4 28 80\ndirect\n0.306147 0.064840 0.605844 Ca\n0.309064 0.565163 0.608139 Ca\n0.807719 0.062112 0.605119 Ca\n0.802092 0.560472 0.109675 Ca\n0.806839 0.564761 0.608838 Ca\n0.195724 0.432206 0.390050 Ca\n0.203321 0.435512 0.895736 Ca\n0.194116 0.936386 0.388177 Ca\n0.190147 0.941622 0.893163 Ca\n0.694501 0.433201 0.391602 Ca\n0.686422 0.430357 0.889637 Ca\n0.690172 0.934116 0.389568 Ca\n0.692378 0.940768 0.889796 Ca\n0.055799 0.293584 0.111726 Ca\n0.051503 0.290181 0.605968 Ca\n0.056623 0.795144 0.608921 Ca\n0.555535 0.299666 0.111200 Ca\n0.557147 0.293511 0.606823 Ca\n0.547554 0.781109 0.112952 Ca\n0.557077 0.792473 0.607573 Ca\n0.441167 0.203292 0.386618 Ca\n0.444733 0.210019 0.892410 Ca\n0.444718 0.707067 0.388060 Ca\n0.432759 0.701195 0.885701 Ca\n0.939128 0.203442 0.386997 Ca\n0.945487 0.199034 0.890769 Ca\n0.953138 0.707395 0.391306 Ca\n0.947513 0.704925 0.890087 Ca\n0.282819 0.084886 0.123819 Mg\n0.276293 0.584585 0.119754 Mg\n0.778031 0.089553 0.121826 Mg\n0.032118 0.785308 0.124084 Mg\n0.013699 0.996718 0.008357 Ti\n0.005165 0.500107 0.996644 Ti\n0.504497 0.002138 0.002389 Ti\n0.758273 0.757765 0.003478 Ti\n0.004825 0.996194 0.496381 Mn\n0.008260 0.500157 0.499793 Mn\n0.503799 0.997714 0.497483 Mn\n0.505082 0.499581 0.000676 Mn\n0.507572 0.499186 0.498839 Mn\n0.260489 0.251692 0.005657 Mn\n0.254353 0.250927 0.498637 Mn\n0.261653 0.751964 0.001975 Mn\n0.259285 0.750173 0.500514 Mn\n0.758621 0.245086 0.000934 Mn\n0.755526 0.248486 0.498262 Mn\n0.755471 0.746685 0.497796 Mn\n0.091886 0.088134 0.245207 Mn\n0.107541 0.101393 0.750921 Mn\n0.108412 0.599912 0.250256 Mn\n0.105793 0.590367 0.750352 Mn\n0.594637 0.088931 0.245781 Mn\n0.610446 0.099738 0.748963 Mn\n0.598140 0.595505 0.247179 Mn\n0.615597 0.592927 0.752164 Mn\n0.355394 0.407104 0.246233 Mn\n0.355783 0.401155 0.748237 Mn\n0.339561 0.900747 0.240866 Mn\n0.364167 0.911224 0.751262 Mn\n0.858773 0.406105 0.251331 Mn\n0.858405 0.399392 0.750472 Mn\n0.850667 0.907378 0.245808 Mn\n0.864203 0.905001 0.750619 Mn\n0.122531 0.121305 0.488752 O\n0.117262 0.129577 0.984664 O\n0.124791 0.618334 0.482832 O\n0.121997 0.625122 0.980498 O\n0.619620 0.117678 0.483315 O\n0.619912 0.123308 0.979580 O\n0.623410 0.617231 0.483434 O\n0.624207 0.636146 0.988019 O\n0.164794 0.400022 0.034185 O\n0.140383 0.383351 0.518224 O\n0.179002 0.911737 0.026224 O\n0.139998 0.881322 0.517427 O\n0.643341 0.377484 0.009591 O\n0.639829 0.381019 0.516931 O\n0.678379 0.907934 0.028456 O\n0.636592 0.879066 0.512822 O\n0.371958 0.117632 0.487763 O\n0.371549 0.108784 0.981721 O\n0.373707 0.615378 0.481459 O\n0.368157 0.614804 0.979793 O\n0.869658 0.111458 0.480817 O\n0.873604 0.101772 0.989339 O\n0.872173 0.613330 0.478930 O\n0.868161 0.598617 0.979802 O\n0.392867 0.370947 0.011733 O\n0.387674 0.383867 0.513567 O\n0.412502 0.872791 0.016589 O\n0.389988 0.885560 0.517534 O\n0.898343 0.376528 0.017173 O\n0.888329 0.383682 0.514630 O\n0.933385 0.860875 0.026255 O\n0.884154 0.878052 0.507263 O\n0.101047 0.106669 0.133149 O\n0.073728 0.092174 0.632122 O\n0.090148 0.612772 0.129860 O\n0.081520 0.599749 0.629438 O\n0.594318 0.105530 0.128698 O\n0.581267 0.094740 0.631866 O\n0.593173 0.587443 0.133095 O\n0.582030 0.597899 0.629150 O\n0.452213 0.401480 0.368465 O\n0.447248 0.406390 0.866016 O\n0.438957 0.906173 0.367854 O\n0.465786 0.900561 0.873955 O\n0.954175 0.399655 0.370575 O\n0.969175 0.396673 0.875546 O\n0.955736 0.904715 0.368332 O\n0.960918 0.904095 0.876004 O\n0.340068 0.264170 0.130433 O\n0.329613 0.287851 0.632173 O\n0.338175 0.761734 0.127531 O\n0.336580 0.781768 0.630510 O\n0.825717 0.272622 0.129377 O\n0.832456 0.277335 0.627217 O\n0.848710 0.770524 0.130694 O\n0.835948 0.782994 0.627706 O\n0.194119 0.211462 0.369179 O\n0.197077 0.214698 0.869895 O\n0.200137 0.721209 0.371245 O\n0.203304 0.726547 0.871683 O\n0.694960 0.216437 0.368508 O\n0.707945 0.210210 0.867906 O\n0.679166 0.711167 0.364998 O\n0.714829 0.728267 0.876656 O\n0.400097 0.074975 0.238664 O\n0.428639 0.087600 0.750908 O\n0.406826 0.581659 0.236525 O\n0.423923 0.565595 0.749843 O\n0.897440 0.082371 0.237429 O\n0.925673 0.081460 0.749794 O\n0.921596 0.575890 0.249065 O\n0.917037 0.575260 0.750462 O\n0.169014 0.427801 0.249615 O\n0.174651 0.415468 0.750635 O\n0.147432 0.908901 0.239678 O\n0.176735 0.939649 0.751857 O\n0.669274 0.437034 0.251227 O\n0.669099 0.415433 0.752119 O\n0.662281 0.916498 0.248123 O\n0.676024 0.936515 0.749495 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mg-Mn-O-Ti",
"density": 3.8450120356208535,
"density_atomic": 0.07884320072966014,
"volume": 1826.409870062878,
"volume_molar": 7.63812314095275,
"formula_full": "Ca28 Mg4 Ti4 Mn28 O80",
"formula_reduced": "Ca7MgTiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1130.30321861,
"energy_per_atom": -7.849327907013889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1028.63921861,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.5892299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.471000Z",
"spacegroup": 1
},
{
"id": "mp-768579",
"created_at": "2022-09-04T14:39:09.837465Z",
"structure_string": "Na4 Mn2 B2 P2 O14\n1.0\n6.395467 0.000000 0.000000\n0.000000 5.335801 0.000000\n0.000000 0.347862 9.096092\nNa Mn B P O\n4 2 2 2 14\ndirect\n0.995820 0.762334 0.774724 Na\n0.504180 0.762334 0.774724 Na\n0.495820 0.237666 0.225276 Na\n0.004180 0.237666 0.225276 Na\n0.250000 0.220001 0.655410 Mn\n0.750000 0.779999 0.344590 Mn\n0.250000 0.272058 0.918564 B\n0.750000 0.727942 0.081436 B\n0.750000 0.280433 0.567349 P\n0.250000 0.719567 0.432651 P\n0.750000 0.696875 0.939499 O\n0.250000 0.044046 0.845697 O\n0.250000 0.463248 0.805288 O\n0.941831 0.208425 0.664972 O\n0.558169 0.208425 0.664972 O\n0.250000 0.867534 0.574897 O\n0.750000 0.568567 0.530643 O\n0.250000 0.431433 0.469357 O\n0.750000 0.132466 0.425103 O\n0.441831 0.791575 0.335028 O\n0.058169 0.791575 0.335028 O\n0.750000 0.536752 0.194712 O\n0.750000 0.955954 0.154303 O\n0.250000 0.303125 0.060501 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Na",
"Mn",
"B",
"P",
"O"
],
"chemical_system": "B-Mn-Na-O-P",
"density": 2.7250730286028646,
"density_atomic": 0.0773186942328855,
"volume": 310.40358658556113,
"volume_molar": 7.7887253784462365,
"formula_full": "Na4 Mn2 B2 P2 O14",
"formula_reduced": "Na2MnBPO7",
"formula_anonymous": "ABCD2E7",
"energy": -174.61030714,
"energy_per_atom": -7.275429464166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -161.65630714,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.0009052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.884000Z",
"spacegroup": 11
},
{
"id": "mp-1029739",
"created_at": "2022-09-04T14:39:07.740484Z",
"structure_string": "Li12 Fe2 N8\n1.0\n6.477045 0.000000 0.000000\n0.000000 6.477045 0.000000\n0.000000 0.000000 4.900533\nLi Fe N\n12 2 8\ndirect\n0.000000 0.500000 0.611738 Li\n0.500000 0.000000 0.888262 Li\n0.500000 0.000000 0.388262 Li\n0.000000 0.500000 0.111738 Li\n0.215181 0.215181 0.500000 Li\n0.784819 0.784819 0.500000 Li\n0.715181 0.715181 0.000000 Li\n0.284819 0.284819 0.000000 Li\n0.784819 0.215181 0.500000 Li\n0.215181 0.784819 0.500000 Li\n0.284819 0.715181 0.000000 Li\n0.715181 0.284819 0.000000 Li\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.265508 0.500000 0.314606 N\n0.734492 0.500000 0.314606 N\n0.765508 0.000000 0.185394 N\n0.234492 0.000000 0.185394 N\n0.500000 0.265508 0.685394 N\n0.500000 0.734492 0.685394 N\n0.000000 0.765508 0.814606 N\n0.000000 0.234492 0.814606 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Fe",
"N"
],
"chemical_system": "Fe-Li-N",
"density": 2.4799372066516057,
"density_atomic": 0.10701028827625236,
"volume": 205.5877089425823,
"volume_molar": 5.627627826264279,
"formula_full": "Li12 Fe2 N8",
"formula_reduced": "Li6FeN4",
"formula_anonymous": "AB4C6",
"energy": -118.56650258,
"energy_per_atom": -5.389386480909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -115.67850258,
"band_gap": 1.2400999999999998,
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"is_magnetic": true,
"total_magnetization": 3.9973055,
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"updated_at": "2021-11-28T01:34:25.754000Z",
"spacegroup": 137
},
{
"id": "mp-766140",
"created_at": "2022-09-04T14:39:09.780519Z",
"structure_string": "K8 Li14 Mn4 O16\n1.0\n5.702699 0.000000 0.000000\n-0.001955 8.975290 0.000000\n-1.519305 -0.005684 10.821752\nK Li Mn O\n8 14 4 16\ndirect\n0.087092 0.005660 0.837067 K\n0.131559 0.756700 0.370340 K\n0.421831 0.501958 0.659762 K\n0.625646 0.747330 0.859756 K\n0.382240 0.252203 0.122656 K\n0.587216 0.500447 0.337200 K\n0.890258 0.252254 0.632964 K\n0.920007 0.003897 0.158430 K\n0.007131 0.507784 0.502096 Li\n0.096472 0.748152 0.693247 Li\n0.317715 0.482391 0.926504 Li\n0.190291 0.982832 0.572640 Li\n0.072840 0.478015 0.202257 Li\n0.414767 0.248951 0.808986 Li\n0.494751 0.989929 0.997238 Li\n0.576484 0.014635 0.696308 Li\n0.435453 0.980298 0.298286 Li\n0.597513 0.756082 0.193884 Li\n0.806599 0.012133 0.435501 Li\n0.932502 0.511385 0.804652 Li\n0.700944 0.511149 0.063724 Li\n0.912609 0.255641 0.307628 Li\n0.343667 0.209312 0.449294 Mn\n0.839437 0.279248 0.948753 Mn\n0.163513 0.707152 0.051407 Mn\n0.669142 0.781950 0.551708 Mn\n0.123878 0.318592 0.859185 O\n0.150326 0.688072 0.876936 O\n0.135981 0.055319 0.383691 O\n0.154310 0.410228 0.390986 O\n0.363941 0.188093 0.624302 O\n0.382192 0.819267 0.639685 O\n0.629948 0.455246 0.880731 O\n0.347976 0.905997 0.114140 O\n0.368281 0.550900 0.115268 O\n0.637596 0.083413 0.884426 O\n0.603038 0.182918 0.357384 O\n0.641676 0.818188 0.364405 O\n0.867337 0.587776 0.621870 O\n0.876283 0.959381 0.618672 O\n0.868236 0.317487 0.136323 O\n0.901314 0.681845 0.141730 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"K",
"Li",
"Mn",
"O"
],
"chemical_system": "K-Li-Mn-O",
"density": 2.6552822181485496,
"density_atomic": 0.07582680796570715,
"volume": 553.8938157464653,
"volume_molar": 7.941967915520758,
"formula_full": "K8 Li14 Mn4 O16",
"formula_reduced": "K4Li7Mn2O8",
"formula_anonymous": "A2B4C7D8",
"energy": -228.68342919000008,
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"band_gap": 0.0,
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"total_magnetization": 18.0,
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"updated_at": "2021-11-28T01:34:33.764000Z",
"spacegroup": 1
},
{
"id": "mp-1187224",
"created_at": "2022-09-04T14:39:09.056925Z",
"structure_string": "Sr1 Ce3\n1.0\n5.067023 0.000000 0.000000\n0.000000 5.067023 0.000000\n0.000000 0.000000 5.067023\nSr Ce\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n",
"nsites": 4,
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"elements": [
"Sr",
"Ce"
],
"chemical_system": "Ce-Sr",
"density": 6.483758418358687,
"density_atomic": 0.030746902058936373,
"volume": 130.09440731078232,
"volume_molar": 19.586170822857603,
"formula_full": "Sr1 Ce3",
"formula_reduced": "SrCe3",
"formula_anonymous": "AB3",
"energy": -18.01232839,
"energy_per_atom": -4.5030820975,
"energy_above_hull": null,
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"energy_uncorrected": -18.01232839,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.2793174,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.605000Z",
"spacegroup": 221
},
{
"id": "mp-766831",
"created_at": "2022-09-04T14:39:09.792536Z",
"structure_string": "Na8 Ti10 Mn8 O36\n1.0\n2.943375 0.000000 0.000000\n0.000000 9.426923 0.000000\n0.000000 0.000000 26.496395\nNa Ti Mn O\n8 10 8 36\ndirect\n0.000000 0.170285 0.993290 Na\n0.000000 0.210425 0.202816 Na\n0.000000 0.289575 0.702816 Na\n0.000000 0.329715 0.493290 Na\n0.000000 0.670285 0.506710 Na\n0.000000 0.710425 0.297184 Na\n0.000000 0.789575 0.797184 Na\n0.000000 0.829715 0.006710 Na\n0.000000 0.000000 0.500000 Ti\n0.000000 0.015132 0.104899 Ti\n0.500000 0.137464 0.809178 Ti\n0.500000 0.362536 0.309178 Ti\n0.000000 0.484868 0.604899 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.515132 0.395101 Ti\n0.500000 0.637464 0.690822 Ti\n0.500000 0.862536 0.190822 Ti\n0.000000 0.984868 0.895101 Ti\n0.000000 0.028946 0.307248 Mn\n0.500000 0.141398 0.590198 Mn\n0.500000 0.358602 0.090198 Mn\n0.000000 0.471054 0.807248 Mn\n0.000000 0.528946 0.192752 Mn\n0.500000 0.641398 0.909802 Mn\n0.500000 0.858602 0.409802 Mn\n0.000000 0.971054 0.692752 Mn\n0.000000 0.988753 0.423837 O\n0.000000 0.011247 0.576163 O\n0.500000 0.026132 0.940068 O\n0.500000 0.053159 0.157011 O\n0.500000 0.090810 0.669585 O\n0.000000 0.085755 0.765093 O\n0.500000 0.139078 0.500888 O\n0.500000 0.160301 0.287940 O\n0.000000 0.169645 0.858995 O\n0.000000 0.218566 0.091521 O\n0.000000 0.281434 0.591521 O\n0.000000 0.330355 0.358995 O\n0.500000 0.339699 0.787940 O\n0.500000 0.360922 0.000888 O\n0.000000 0.414245 0.265093 O\n0.500000 0.409190 0.169585 O\n0.500000 0.446841 0.657011 O\n0.500000 0.473868 0.440068 O\n0.000000 0.488753 0.076163 O\n0.000000 0.511247 0.923837 O\n0.500000 0.526132 0.559932 O\n0.500000 0.553159 0.342989 O\n0.500000 0.590810 0.830415 O\n0.000000 0.585755 0.734907 O\n0.500000 0.639078 0.999112 O\n0.500000 0.660301 0.212060 O\n0.000000 0.669645 0.641005 O\n0.000000 0.718566 0.408479 O\n0.000000 0.781434 0.908479 O\n0.000000 0.830355 0.141005 O\n0.500000 0.839699 0.712060 O\n0.500000 0.860922 0.499112 O\n0.000000 0.914245 0.234907 O\n0.500000 0.909190 0.330415 O\n0.500000 0.946841 0.842989 O\n0.500000 0.973868 0.059932 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Na",
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O-Ti",
"density": 3.790155788452469,
"density_atomic": 0.08433140646348151,
"volume": 735.1946635308187,
"volume_molar": 7.141041531908756,
"formula_full": "Na8 Ti10 Mn8 O36",
"formula_reduced": "Na4Ti5Mn4O18",
"formula_anonymous": "A4B4C5D18",
"energy": -510.32054344,
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"energy_uncorrected": -472.24454344,
"band_gap": 1.6888999999999998,
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"updated_at": "2021-11-28T01:34:33.320000Z",
"spacegroup": 55
},
{
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