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{
"id": "mp-1235100",
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"structure_string": "Li1 Mn6 O5 F7\n1.0\n-4.767205 4.662450 3.051411\n0.190731 4.934958 -3.181085\n-4.939469 -0.131899 -3.094510\nLi Mn O F\n1 6 5 7\ndirect\n0.023625 0.979390 0.480493 Li\n0.820878 0.628994 0.688832 Mn\n0.662304 0.321738 0.336312 Mn\n0.341365 0.688016 0.640936 Mn\n0.161215 0.354569 0.281878 Mn\n0.498122 0.991442 0.040919 Mn\n0.982434 0.001023 0.998513 Mn\n0.626765 0.559802 0.539054 O\n0.950176 0.227471 0.218332 O\n0.692651 0.089725 0.123192 O\n0.040841 0.769298 0.780235 O\n0.318791 0.971371 0.360098 O\n0.660519 0.013400 0.682286 F\n0.343826 0.391715 0.929193 F\n0.290119 0.926446 0.914505 F\n0.368397 0.417034 0.423440 F\n0.637186 0.623415 0.036739 F\n0.997078 0.276365 0.668933 F\n0.009631 0.716704 0.324861 F\n",
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{
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{
"id": "mp-776348",
"created_at": "2022-09-04T14:44:11.217646Z",
"structure_string": "Na8 Bi4 C8 S2 O32\n1.0\n10.209441 0.000000 0.000000\n-0.175120 10.279581 0.000000\n-4.953178 -5.063206 7.464137\nNa Bi C S O\n8 4 8 2 32\ndirect\n0.834392 0.080049 0.760915 Na\n0.836021 0.081185 0.154270 Na\n0.426233 0.076621 0.750959 Na\n0.566737 0.328324 0.252205 Na\n0.826482 0.671955 0.750782 Na\n0.419590 0.662271 0.734962 Na\n0.569615 0.924295 0.253728 Na\n0.185586 0.922894 0.252251 Na\n0.004012 0.502890 0.499085 Bi\n0.006606 0.495805 0.005997 Bi\n0.495307 0.499893 0.998364 Bi\n0.004119 0.999952 0.506186 Bi\n0.836518 0.276162 0.556989 C\n0.770946 0.326071 0.056551 C\n0.771239 0.716357 0.438677 C\n0.782694 0.733757 0.061867 C\n0.218830 0.278516 0.559058 C\n0.218865 0.272496 0.934832 C\n0.220556 0.665725 0.936763 C\n0.169870 0.730362 0.444111 C\n0.377181 0.123379 0.251683 S\n0.629942 0.878470 0.757602 S\n0.825682 0.144935 0.428489 O\n0.889022 0.322020 0.039475 O\n0.852578 0.284403 0.693208 O\n0.782874 0.324060 0.187706 O\n0.832381 0.398482 0.546678 O\n0.434724 0.057880 0.366008 O\n0.445741 0.068446 0.139695 O\n0.640033 0.327729 0.941350 O\n0.886919 0.710721 0.564863 O\n0.797960 0.617199 0.947599 O\n0.201586 0.059728 0.135189 O\n0.436350 0.297989 0.366804 O\n0.351055 0.270684 0.943208 O\n0.221581 0.146351 0.549123 O\n0.899347 0.866542 0.189390 O\n0.652085 0.588946 0.301055 O\n0.339085 0.404815 0.687375 O\n0.092191 0.150621 0.806863 O\n0.648535 0.721842 0.049683 O\n0.775762 0.848698 0.450002 O\n0.575684 0.703613 0.646059 O\n0.808189 0.937715 0.875574 O\n0.090777 0.280064 0.439692 O\n0.217114 0.398703 0.053807 O\n0.352925 0.678672 0.064166 O\n0.575472 0.944167 0.646908 O\n0.568623 0.934959 0.875780 O\n0.178106 0.612178 0.458980 O\n0.211688 0.651311 0.799880 O\n0.148047 0.719022 0.303367 O\n0.097462 0.666356 0.946167 O\n0.182634 0.863722 0.571567 O\n",
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{
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{
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"structure_string": "Fe8 Ge4 S16\n1.0\n5.599870 0.000000 0.000000\n0.000000 6.774532 0.000000\n0.000000 0.000000 11.691671\nFe Ge S\n8 4 16\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.999068 0.750000 0.730656 Fe\n0.499068 0.250000 0.769344 Fe\n0.000932 0.250000 0.269344 Fe\n0.500932 0.750000 0.230656 Fe\n0.941477 0.750000 0.406949 Ge\n0.441477 0.250000 0.093051 Ge\n0.058523 0.250000 0.593051 Ge\n0.558523 0.750000 0.906949 Ge\n0.754339 0.750000 0.076077 S\n0.254339 0.250000 0.423923 S\n0.245661 0.250000 0.923923 S\n0.745661 0.750000 0.576077 S\n0.152981 0.750000 0.905238 S\n0.652981 0.250000 0.594762 S\n0.847019 0.250000 0.094762 S\n0.347019 0.750000 0.405238 S\n0.240898 0.509300 0.167872 S\n0.740898 0.490700 0.332128 S\n0.759102 0.009300 0.832128 S\n0.259102 0.990700 0.667872 S\n0.740898 0.009300 0.332128 S\n0.240898 0.990700 0.167872 S\n0.259102 0.509300 0.667872 S\n0.759102 0.490700 0.832128 S\n",
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{
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"structure_string": "Ni4 Pt4 O8\n1.0\n4.369066 -2.514133 0.004694\n0.024511 3.383145 6.088946\n-2.953290 -5.098511 0.001425\nNi Pt O\n4 4 8\ndirect\n0.499953 0.500086 0.745176 Ni\n0.999977 0.499897 0.004845 Ni\n0.500002 0.500061 0.245223 Ni\n0.000015 0.499890 0.504758 Ni\n0.999573 0.999937 0.498617 Pt\n0.500445 0.000052 0.751401 Pt\n0.999566 0.999957 0.998601 Pt\n0.500442 0.000068 0.251386 Pt\n0.108333 0.321028 0.664170 O\n0.608282 0.320871 0.906963 O\n0.108243 0.321002 0.164086 O\n0.608335 0.320915 0.406955 O\n0.891722 0.679130 0.843019 O\n0.391685 0.679066 0.085875 O\n0.891658 0.679027 0.343017 O\n0.391770 0.679014 0.585908 O\n",
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{
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"structure_string": "Li2 V6 P6 O26\n1.0\n6.351889 0.000000 0.000000\n0.000000 7.420854 0.000000\n0.000000 1.737294 10.587668\nLi V P O\n2 6 6 26\ndirect\n0.750000 0.390320 0.132559 Li\n0.250000 0.609680 0.867441 Li\n0.250000 0.641440 0.198963 V\n0.750000 0.358560 0.801037 V\n0.250000 0.227853 0.447621 V\n0.500000 0.000000 0.000000 V\n0.750000 0.772147 0.552379 V\n0.000000 0.000000 0.000000 V\n0.250000 0.778508 0.477078 P\n0.750000 0.221492 0.522922 P\n0.250000 0.262677 0.770990 P\n0.750000 0.737323 0.229010 P\n0.750000 0.693977 0.876818 P\n0.250000 0.306023 0.123182 P\n0.750000 0.650617 0.740048 O\n0.553589 0.273269 0.441307 O\n0.250000 0.202730 0.642988 O\n0.545761 0.794757 0.902674 O\n0.750000 0.342720 0.629549 O\n0.750000 0.138939 0.904254 O\n0.250000 0.657280 0.370451 O\n0.045761 0.205243 0.097326 O\n0.250000 0.980568 0.413309 O\n0.750000 0.019432 0.586691 O\n0.059892 0.382329 0.797851 O\n0.250000 0.861061 0.095746 O\n0.559892 0.617671 0.202149 O\n0.750000 0.495433 0.951696 O\n0.750000 0.797270 0.357012 O\n0.454239 0.205243 0.097326 O\n0.946411 0.273269 0.441307 O\n0.446411 0.726731 0.558693 O\n0.440108 0.382329 0.797851 O\n0.250000 0.349383 0.259952 O\n0.750000 0.910921 0.120450 O\n0.250000 0.089079 0.879550 O\n0.940108 0.617671 0.202149 O\n0.954239 0.794757 0.902674 O\n0.053589 0.726731 0.558693 O\n0.250000 0.504567 0.048304 O\n",
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{
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{
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{
"id": "mp-770677",
"created_at": "2022-09-04T14:44:11.239667Z",
"structure_string": "Li8 Co6 Sb10 O32\n1.0\n-3.095667 5.361886 -0.000060\n-0.070876 -0.041096 20.778622\n6.217059 0.014841 -0.022675\nLi Co Sb O\n8 6 10 32\ndirect\n0.662687 0.449869 0.325344 Li\n0.662593 0.949900 0.325169 Li\n0.990245 0.492091 0.980481 Li\n0.989929 0.991962 0.979833 Li\n0.000622 0.252067 0.001217 Li\n0.000730 0.752122 0.001464 Li\n0.320970 0.189305 0.641899 Li\n0.321048 0.689314 0.642077 Li\n0.825969 0.604879 0.651910 Co\n0.667518 0.860099 0.842223 Co\n0.174703 0.860099 0.842222 Co\n0.825783 0.104814 0.651519 Co\n0.667494 0.360043 0.842087 Co\n0.174619 0.360041 0.842087 Co\n0.680622 0.259838 0.361229 Sb\n0.680726 0.759886 0.361466 Sb\n0.173989 0.362660 0.347945 Sb\n0.173987 0.862740 0.347977 Sb\n0.346647 0.489123 0.693273 Sb\n0.346581 0.989205 0.693145 Sb\n0.828169 0.104793 0.161388 Sb\n0.828301 0.604915 0.161465 Sb\n0.333264 0.104791 0.161387 Sb\n0.333200 0.604912 0.161469 Sb\n0.499820 0.153739 0.999589 O\n0.499875 0.653860 0.999715 O\n0.652641 0.050343 0.305237 O\n0.652742 0.550450 0.305457 O\n0.002536 0.156309 0.005014 O\n0.002638 0.656513 0.005235 O\n0.010902 0.405820 0.021758 O\n0.010921 0.905848 0.021820 O\n0.145649 0.048205 0.291264 O\n0.145503 0.548421 0.290986 O\n0.847107 0.302645 0.694204 O\n0.847166 0.802714 0.694358 O\n0.328505 0.311034 0.656998 O\n0.328534 0.811167 0.657094 O\n0.484485 0.426039 0.968939 O\n0.484406 0.926188 0.968817 O\n0.860129 0.306854 0.188078 O\n0.860181 0.806980 0.188293 O\n0.327973 0.306853 0.188084 O\n0.328099 0.806977 0.188304 O\n0.975626 0.154753 0.470622 O\n0.975586 0.654901 0.470735 O\n0.495041 0.154751 0.470632 O\n0.495174 0.654898 0.470745 O\n0.475635 0.425130 0.512300 O\n0.475523 0.925376 0.512452 O\n0.036686 0.425129 0.512293 O\n0.036935 0.925380 0.512446 O\n0.691776 0.047682 0.851664 O\n0.692747 0.547867 0.852461 O\n0.159921 0.047683 0.851662 O\n0.159740 0.547865 0.852460 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Co",
"Sb",
"O"
],
"chemical_system": "Co-Li-O-Sb",
"density": 5.1202404113844056,
"density_atomic": 0.08073796422103251,
"volume": 693.6018332923462,
"volume_molar": 7.458871199072434,
"formula_full": "Li8 Co6 Sb10 O32",
"formula_reduced": "Li4Co3Sb5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -361.35489332,
"energy_per_atom": -6.452765952142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.54289332,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0075039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.099000Z",
"spacegroup": 8
},
{
"id": "mp-1194673",
"created_at": "2022-09-04T14:44:11.241810Z",
"structure_string": "Cr4 N12 O32\n1.0\n8.032318 0.000000 0.000000\n0.000000 10.075830 0.000000\n0.000000 0.000000 10.116584\nCr N O\n4 12 32\ndirect\n0.347074 0.999250 0.253285 Cr\n0.847074 0.500750 0.253285 Cr\n0.847074 0.000750 0.746715 Cr\n0.347074 0.499250 0.746715 Cr\n0.107345 0.268899 0.011443 N\n0.607345 0.231101 0.011443 N\n0.109759 0.254035 0.489284 N\n0.107345 0.768899 0.988557 N\n0.109759 0.754035 0.510716 N\n0.334705 0.484180 0.257980 N\n0.609759 0.745965 0.510716 N\n0.609759 0.245965 0.489284 N\n0.834705 0.015820 0.257980 N\n0.607345 0.731101 0.988557 N\n0.834705 0.515820 0.742020 N\n0.334705 0.984180 0.742020 N\n0.372418 0.997706 0.059002 O\n0.512737 0.956729 0.115409 O\n0.341536 0.000911 0.449409 O\n0.497880 0.986745 0.409145 O\n0.383878 0.193736 0.245505 O\n0.291433 0.808906 0.265629 O\n0.221649 0.169876 0.246947 O\n0.156177 0.878382 0.233372 O\n0.841536 0.499089 0.449409 O\n0.997880 0.513255 0.409145 O\n0.872418 0.502294 0.059002 O\n0.012737 0.543271 0.115409 O\n0.791433 0.691094 0.265629 O\n0.656177 0.621618 0.233372 O\n0.883878 0.306264 0.245505 O\n0.721649 0.330124 0.246947 O\n0.721649 0.830124 0.753053 O\n0.883878 0.806264 0.754495 O\n0.841536 0.999089 0.550591 O\n0.997880 0.013255 0.590855 O\n0.872418 0.002294 0.940998 O\n0.012737 0.043271 0.884591 O\n0.791433 0.191094 0.734371 O\n0.656177 0.121618 0.766628 O\n0.291433 0.308906 0.734371 O\n0.156177 0.378382 0.766628 O\n0.383878 0.693736 0.754495 O\n0.221649 0.669876 0.753053 O\n0.512737 0.456729 0.884591 O\n0.372418 0.497706 0.940998 O\n0.497880 0.486745 0.590855 O\n0.341536 0.500911 0.550591 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Cr",
"N",
"O"
],
"chemical_system": "Cr-N-O",
"density": 1.801062347299126,
"density_atomic": 0.05862537316580812,
"volume": 818.7581145836506,
"volume_molar": 10.27224294669782,
"formula_full": "Cr4 N12 O32",
"formula_reduced": "CrN3O8",
"formula_anonymous": "AB3C8",
"energy": -247.26485002,
"energy_per_atom": -5.151351042083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.11685002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.9822916,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.973000Z",
"spacegroup": 29
},
{
"id": "mp-1205446",
"created_at": "2022-09-04T14:44:11.052415Z",
"structure_string": "Hg32 Br12 O16\n1.0\n6.492337 0.000000 0.000000\n0.000000 7.026835 0.000000\n0.000000 3.613163 32.035653\nHg Br O\n32 12 16\ndirect\n0.131049 0.863273 0.493249 Hg\n0.368951 0.863273 0.993249 Hg\n0.868951 0.136727 0.506751 Hg\n0.631049 0.136727 0.006751 Hg\n0.669340 0.592561 0.460890 Hg\n0.830660 0.592561 0.960890 Hg\n0.330660 0.407439 0.539110 Hg\n0.169340 0.407439 0.039110 Hg\n0.676551 0.823808 0.391300 Hg\n0.823449 0.823808 0.891300 Hg\n0.323449 0.176192 0.608700 Hg\n0.176551 0.176192 0.108700 Hg\n0.129810 0.453747 0.429960 Hg\n0.370190 0.453747 0.929960 Hg\n0.870190 0.546253 0.570040 Hg\n0.629810 0.546253 0.070040 Hg\n0.924296 0.272602 0.376423 Hg\n0.575704 0.272602 0.876423 Hg\n0.075704 0.727398 0.623577 Hg\n0.424296 0.727398 0.123577 Hg\n0.911552 0.010030 0.287069 Hg\n0.588448 0.010030 0.787069 Hg\n0.088448 0.989970 0.712931 Hg\n0.411552 0.989970 0.212931 Hg\n0.132033 0.572818 0.280284 Hg\n0.367967 0.572818 0.780284 Hg\n0.867967 0.427182 0.719716 Hg\n0.632033 0.427182 0.219716 Hg\n0.432554 0.190340 0.321901 Hg\n0.067446 0.190340 0.821901 Hg\n0.567446 0.809660 0.678099 Hg\n0.932554 0.809660 0.178099 Hg\n0.498760 0.174558 0.443917 Br\n0.001240 0.174558 0.943917 Br\n0.501240 0.825442 0.556083 Br\n0.998760 0.825442 0.056083 Br\n0.182334 0.840785 0.370890 Br\n0.317666 0.840785 0.870890 Br\n0.817666 0.159215 0.629110 Br\n0.682334 0.159215 0.129110 Br\n0.648782 0.601523 0.311622 Br\n0.851218 0.601523 0.811622 Br\n0.351218 0.398477 0.688378 Br\n0.148782 0.398477 0.188378 Br\n0.271986 0.592231 0.480206 O\n0.228014 0.592231 0.980206 O\n0.728014 0.407769 0.519794 O\n0.771986 0.407769 0.019794 O\n0.724136 0.077676 0.342007 O\n0.775864 0.077676 0.842007 O\n0.275864 0.922324 0.657993 O\n0.224136 0.922324 0.157993 O\n0.108624 0.849242 0.250240 O\n0.391376 0.849242 0.750240 O\n0.891376 0.150758 0.749760 O\n0.608624 0.150758 0.249760 O\n0.135164 0.291196 0.307827 O\n0.364836 0.291196 0.807827 O\n0.864836 0.708804 0.692173 O\n0.635164 0.708804 0.192173 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Hg",
"Br",
"O"
],
"chemical_system": "Br-Hg-O",
"density": 8.67342926879744,
"density_atomic": 0.04105413053747374,
"volume": 1461.4850981981626,
"volume_molar": 14.668781633319597,
"formula_full": "Hg32 Br12 O16",
"formula_reduced": "Hg8Br3O4",
"formula_anonymous": "A3B4C8",
"energy": -145.89521449,
"energy_per_atom": -2.4315869081666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.49521449,
"band_gap": 0.6139,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0107937,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.989000Z",
"spacegroup": 14
}
]
}