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{
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"results": [
{
"id": "mp-1100862",
"created_at": "2022-09-04T14:46:14.994670Z",
"structure_string": "Yb8 Al8 F40\n1.0\n6.399752 0.283848 2.625713\n2.493777 9.843176 1.014994\n-0.769966 0.102612 10.220782\nYb Al F\n8 8 40\ndirect\n0.086411 0.677508 0.179226 Yb\n0.273493 0.269908 0.168201 Yb\n0.270669 0.814767 0.681009 Yb\n0.436529 0.831288 0.277202 Yb\n0.537753 0.185737 0.724675 Yb\n0.717153 0.189264 0.323369 Yb\n0.734798 0.726532 0.814430 Yb\n0.915887 0.325274 0.799768 Yb\n0.319240 0.989945 0.001387 Al\n0.997081 0.502679 0.490180 Al\n0.152223 0.148349 0.515032 Al\n0.304790 0.520054 0.848518 Al\n0.824986 0.002739 0.996739 Al\n0.494558 0.503561 0.494231 Al\n0.689044 0.480550 0.141452 Al\n0.828304 0.856252 0.480797 Al\n0.016518 0.185169 0.380587 F\n0.296600 0.038958 0.172974 F\n0.060903 0.333414 0.558672 F\n0.096976 0.449771 0.311384 F\n0.237015 0.492177 0.029059 F\n0.070260 0.862628 0.343682 F\n0.262478 0.145451 0.661265 F\n0.308311 0.826094 0.074942 F\n0.057511 0.653786 0.857315 F\n0.374866 0.187863 0.382613 F\n0.248280 0.513684 0.476302 F\n0.209149 0.382514 0.809211 F\n0.345450 0.160730 0.949098 F\n0.429062 0.613469 0.193829 F\n0.554165 0.353064 0.137569 F\n0.652523 0.088429 0.154923 F\n0.258270 0.966307 0.494905 F\n0.364234 0.569081 0.664702 F\n0.447585 0.684620 0.449426 F\n0.538574 0.321161 0.542623 F\n0.629231 0.430257 0.326536 F\n0.717507 0.038406 0.515003 F\n0.431212 0.655789 0.850044 F\n0.566970 0.388444 0.802640 F\n0.792070 0.612970 0.176698 F\n0.387663 0.931830 0.829160 F\n0.741041 0.492767 0.511606 F\n0.620839 0.803200 0.615625 F\n0.930979 0.333325 0.134159 F\n0.747609 0.161279 0.905358 F\n0.687378 0.873860 0.354665 F\n0.893536 0.845665 0.086123 F\n0.900251 0.155630 0.646196 F\n0.759000 0.507483 0.958747 F\n0.898458 0.547909 0.674880 F\n0.933294 0.672176 0.422961 F\n0.037907 0.058730 0.025942 F\n0.617894 0.927913 0.968263 F\n0.965859 0.815303 0.614784 F\n0.988054 0.925289 0.835513 F\n",
"nsites": 56,
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"elements": [
"Yb",
"Al",
"F"
],
"chemical_system": "Al-F-Yb",
"density": 5.971474904023885,
"density_atomic": 0.08532741397125856,
"volume": 656.2955255958287,
"volume_molar": 7.057685777314757,
"formula_full": "Yb8 Al8 F40",
"formula_reduced": "YbAlF5",
"formula_anonymous": "ABC5",
"energy": -349.1910146,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.249000Z",
"spacegroup": 1
},
{
"id": "mp-555646",
"created_at": "2022-09-04T14:39:13.159844Z",
"structure_string": "Ba4 H16 C8 O24\n1.0\n11.169188 0.000000 0.000000\n0.000000 7.187695 0.000000\n0.000000 1.953641 7.305231\nBa H C O\n4 16 8 24\ndirect\n0.009575 0.792100 0.801838 Ba\n0.509575 0.707900 0.198162 Ba\n0.490425 0.292100 0.801838 Ba\n0.990425 0.207900 0.198162 Ba\n0.472919 0.223517 0.363955 H\n0.527081 0.776483 0.636045 H\n0.393319 0.739862 0.596172 H\n0.027081 0.723517 0.363955 H\n0.893319 0.760138 0.403828 H\n0.606681 0.260138 0.403828 H\n0.245634 0.962590 0.541226 H\n0.745634 0.537410 0.458774 H\n0.106681 0.239862 0.596172 H\n0.972919 0.276483 0.636045 H\n0.214868 0.402977 0.751844 H\n0.254366 0.462590 0.541226 H\n0.285132 0.902977 0.751844 H\n0.785132 0.597023 0.248156 H\n0.754366 0.037410 0.458774 H\n0.714868 0.097023 0.248156 H\n0.752919 0.492137 0.958819 C\n0.298549 0.071628 0.212751 C\n0.747081 0.992137 0.958819 C\n0.252919 0.007863 0.041181 C\n0.201451 0.571628 0.212751 C\n0.798549 0.428372 0.787249 C\n0.247081 0.507863 0.041181 C\n0.701451 0.928372 0.787249 C\n0.747999 0.148315 0.349425 O\n0.752001 0.648315 0.349425 O\n0.358442 0.501935 0.014930 O\n0.858442 0.998065 0.985070 O\n0.641558 0.498065 0.985070 O\n0.024493 0.192649 0.581151 O\n0.411130 0.070978 0.234909 O\n0.165260 0.463597 0.941165 O\n0.279328 0.616835 0.316054 O\n0.141558 0.001935 0.014930 O\n0.720672 0.383165 0.683946 O\n0.834740 0.536403 0.058835 O\n0.779328 0.883165 0.683946 O\n0.975507 0.807351 0.418849 O\n0.475507 0.692649 0.581151 O\n0.252001 0.851685 0.650575 O\n0.524493 0.307351 0.418849 O\n0.911130 0.429022 0.765091 O\n0.665260 0.036403 0.058835 O\n0.088870 0.570978 0.234909 O\n0.220672 0.116835 0.316054 O\n0.588870 0.929022 0.765091 O\n0.334740 0.963597 0.941165 O\n0.247999 0.351685 0.650575 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ba",
"H",
"C",
"O"
],
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"density": 2.960264602462929,
"density_atomic": 0.08866621080233529,
"volume": 586.4691806433937,
"volume_molar": 6.791922994685353,
"formula_full": "Ba4 H16 C8 O24",
"formula_reduced": "BaH4(CO3)2",
"formula_anonymous": "AB2C4D6",
"energy": -347.20133582,
"energy_per_atom": -6.676948765769231,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:27.897000Z",
"spacegroup": 14
},
{
"id": "mp-776588",
"created_at": "2022-09-04T14:44:08.360095Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n5.239003 0.000000 0.000000\n-1.975881 7.235578 0.000000\n-1.084289 -1.177885 14.660725\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.060051 0.330774 0.142698 Li\n0.391607 0.666419 0.477081 Li\n0.728408 0.995188 0.808474 Li\n0.273592 0.001679 0.189780 Li\n0.605264 0.335893 0.525717 Li\n0.937795 0.667435 0.856791 Li\n0.995700 0.996943 0.500413 Mn\n0.665358 0.665806 0.666742 Mn\n0.668622 0.669008 0.166270 Mn\n0.004066 0.002575 0.999503 V\n0.334310 0.332804 0.833859 V\n0.333426 0.333350 0.333312 V\n0.262663 0.941235 0.706780 P\n0.069457 0.388922 0.626836 P\n0.405904 0.724077 0.960212 P\n0.597289 0.278759 0.040956 P\n0.927686 0.611328 0.371893 P\n0.738801 0.056075 0.293489 P\n0.084176 0.779202 0.439438 O\n0.231000 0.860287 0.946282 O\n0.241542 0.992440 0.607883 O\n0.089499 0.338823 0.725340 O\n0.100724 0.473262 0.383919 O\n0.251407 0.553659 0.895122 O\n0.017699 0.144110 0.260875 O\n0.437878 0.804445 0.721442 O\n0.350259 0.476797 0.593503 O\n0.425332 0.673221 0.059204 O\n0.582818 0.888220 0.226204 O\n0.686282 0.814724 0.927471 O\n0.316655 0.189249 0.073441 O\n0.415133 0.111563 0.772174 O\n0.575912 0.327691 0.942102 O\n0.649257 0.522774 0.404573 O\n0.565259 0.193653 0.281509 O\n0.981263 0.853014 0.740316 O\n0.751101 0.448086 0.107229 O\n0.892353 0.525038 0.613372 O\n0.911437 0.663695 0.273156 O\n0.756370 0.004988 0.392590 O\n0.772770 0.142957 0.053374 O\n0.916750 0.220018 0.559825 O\n0.024354 0.151417 0.887427 F\n0.343889 0.476149 0.225189 F\n0.323163 0.190892 0.441537 F\n0.673062 0.816782 0.552448 F\n0.643368 0.507491 0.783512 F\n0.989287 0.857086 0.108735 F\n",
"nsites": 48,
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"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.1167291427538104,
"density_atomic": 0.08637019758814991,
"volume": 555.7472524132057,
"volume_molar": 6.972475377115781,
"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -360.08708183,
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"updated_at": "2021-11-28T01:36:25.482000Z",
"spacegroup": 1
},
{
"id": "mp-694881",
"created_at": "2022-09-04T14:41:22.537201Z",
"structure_string": "Na2 Nd6 Ti6 Mn2 O24\n1.0\n5.534920 0.000000 0.000000\n0.000000 5.528102 0.000000\n0.000000 0.025088 15.736999\nNa Nd Ti Mn O\n2 6 6 2 24\ndirect\n0.491214 0.749868 0.622484 Na\n0.991214 0.250132 0.377516 Na\n0.020492 0.235437 0.124766 Nd\n0.012858 0.242219 0.618288 Nd\n0.483522 0.735601 0.125116 Nd\n0.520492 0.764563 0.875234 Nd\n0.512858 0.757781 0.381712 Nd\n0.983522 0.264399 0.874884 Nd\n0.000294 0.748784 0.500585 Ti\n0.500294 0.251216 0.499415 Ti\n0.491687 0.252636 0.745593 Ti\n0.505380 0.248431 0.255202 Ti\n0.005380 0.751569 0.744798 Ti\n0.991687 0.747364 0.254407 Ti\n0.001243 0.749896 0.999761 Mn\n0.501243 0.250104 0.000239 Mn\n0.905328 0.761541 0.135598 O\n0.926144 0.753513 0.623350 O\n0.745316 0.999064 0.276161 O\n0.738786 0.512392 0.970982 O\n0.745584 0.506337 0.479571 O\n0.762661 0.011708 0.971077 O\n0.757594 0.007819 0.774244 O\n0.732443 0.517444 0.276226 O\n0.751527 0.999914 0.480115 O\n0.741666 0.505021 0.774610 O\n0.586542 0.250174 0.624082 O\n0.599718 0.262766 0.136441 O\n0.405328 0.238459 0.864402 O\n0.426144 0.246487 0.376650 O\n0.245316 0.000936 0.723839 O\n0.257594 0.992181 0.225756 O\n0.232443 0.482556 0.723774 O\n0.238786 0.487608 0.029018 O\n0.241666 0.494979 0.225390 O\n0.262661 0.988292 0.028923 O\n0.245584 0.493663 0.520429 O\n0.251527 0.000086 0.519885 O\n0.099718 0.737234 0.863559 O\n0.086542 0.749826 0.375918 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 5.836698196930429,
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"formula_full": "Na2 Nd6 Ti6 Mn2 O24",
"formula_reduced": "NaNd3Ti3MnO12",
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"energy": -350.55096521,
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"updated_at": "2021-11-28T01:35:18.228000Z",
"spacegroup": 4
},
{
"id": "mp-760134",
"created_at": "2022-09-04T14:42:09.111407Z",
"structure_string": "Nb4 Sb12 O32\n1.0\n4.972311 0.000000 0.000000\n-0.008035 5.591480 0.000000\n-0.002706 -0.046483 23.908193\nNb Sb O\n4 12 32\ndirect\n0.002791 0.130953 0.036229 Nb\n0.491912 0.387623 0.285570 Nb\n0.997768 0.868964 0.786333 Nb\n0.006546 0.887136 0.285640 Nb\n0.543871 0.024292 0.660120 Sb\n0.546729 0.029068 0.160822 Sb\n0.999557 0.132802 0.535705 Sb\n0.495497 0.368752 0.784222 Sb\n0.046481 0.472559 0.909638 Sb\n0.044386 0.475769 0.410644 Sb\n0.957428 0.529167 0.660209 Sb\n0.950403 0.527054 0.159675 Sb\n0.499927 0.632637 0.535520 Sb\n0.505130 0.630707 0.034341 Sb\n0.455189 0.974879 0.910704 Sb\n0.455372 0.976599 0.410619 Sb\n0.295944 0.079016 0.757065 O\n0.297338 0.069756 0.256248 O\n0.786731 0.142514 0.809506 O\n0.784472 0.134926 0.310157 O\n0.162660 0.152957 0.456357 O\n0.166910 0.153176 0.955590 O\n0.842485 0.182085 0.612353 O\n0.840001 0.183898 0.112083 O\n0.342309 0.316196 0.861984 O\n0.335278 0.314055 0.362247 O\n0.667327 0.347612 0.705549 O\n0.668989 0.346955 0.206580 O\n0.289775 0.355672 0.563709 O\n0.287865 0.359824 0.061607 O\n0.791525 0.418424 0.005674 O\n0.793853 0.418235 0.504935 O\n0.208819 0.580947 0.755599 O\n0.203071 0.570315 0.256417 O\n0.715836 0.635110 0.310234 O\n0.712479 0.640356 0.811587 O\n0.334290 0.652117 0.955992 O\n0.337129 0.652883 0.456263 O\n0.656908 0.682190 0.611966 O\n0.657108 0.684434 0.112151 O\n0.161028 0.816729 0.862350 O\n0.164728 0.814424 0.362172 O\n0.832082 0.846776 0.705784 O\n0.830528 0.846860 0.206005 O\n0.209900 0.855674 0.563603 O\n0.213790 0.857941 0.059397 O\n0.705855 0.918408 0.504911 O\n0.704001 0.920577 0.007132 O\n",
"nsites": 48,
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],
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"volume": 664.7093890132338,
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"formula_full": "Nb4 Sb12 O32",
"formula_reduced": "NbSb3O8",
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"updated_at": "2021-11-28T01:35:41.562000Z",
"spacegroup": 1
},
{
"id": "mp-1233240",
"created_at": "2022-09-04T14:45:12.479230Z",
"structure_string": "Nd4 Mg1 Ta4 Ti4 O24\n1.0\n0.107203 0.011302 -5.347050\n0.004993 -7.701078 0.016443\n-11.395263 0.006637 0.230719\nNd Mg Ta Ti O\n4 1 4 4 24\ndirect\n0.555798 0.250966 0.976523 Nd\n0.950447 0.246215 0.555526 Nd\n0.467232 0.750167 0.959983 Nd\n0.034251 0.748132 0.458794 Nd\n0.667027 0.271727 0.233143 Mg\n0.527343 0.993911 0.368171 Ta\n0.450795 0.504289 0.648425 Ta\n0.057419 0.512648 0.142060 Ta\n0.971535 0.995286 0.852189 Ta\n0.972147 0.500147 0.857968 Ti\n0.044428 0.998133 0.140103 Ti\n0.454970 0.990530 0.641864 Ti\n0.518935 0.504442 0.380683 Ti\n0.887288 0.249081 0.862927 O\n0.639902 0.248626 0.397651 O\n0.156622 0.752824 0.127152 O\n0.344723 0.748994 0.620140 O\n0.379803 0.072226 0.216612 O\n0.123782 0.447164 0.711629 O\n0.621257 0.551679 0.796787 O\n0.857977 0.961918 0.283935 O\n0.622131 0.946655 0.791510 O\n0.860126 0.531324 0.280867 O\n0.376074 0.435616 0.217861 O\n0.128730 0.048657 0.707416 O\n0.925194 0.251612 0.125127 O\n0.540955 0.251355 0.645937 O\n0.065789 0.748454 0.852565 O\n0.439025 0.748424 0.361430 O\n0.777784 0.537463 0.017928 O\n0.728099 0.957366 0.525781 O\n0.245170 0.031746 0.973483 O\n0.245876 0.463882 0.482064 O\n0.241343 0.469236 0.978903 O\n0.251137 0.032922 0.476363 O\n0.781429 0.964104 0.014735 O\n0.724959 0.541002 0.530051 O\n",
"nsites": 37,
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"formula_full": "Nd4 Mg1 Ta4 Ti4 O24",
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"energy": -347.2219959799999,
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},
{
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