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{
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"results": [
{
"id": "mp-1651187",
"created_at": "2022-09-04T14:45:21.382678Z",
"structure_string": "Li14 Mn10 O24\n1.0\n4.977781 -0.024172 -1.073030\n1.360876 7.259122 8.093023\n-1.670334 -7.458235 3.972189\nLi Mn O\n14 10 24\ndirect\n0.988967 0.249558 0.245341 Li\n0.011115 0.750478 0.754657 Li\n0.493958 0.129314 0.962579 Li\n0.490162 0.612857 0.454117 Li\n0.506014 0.870676 0.037397 Li\n0.509896 0.387165 0.545902 Li\n0.510564 0.370908 0.206579 Li\n0.525768 0.873601 0.717370 Li\n0.489472 0.629038 0.793370 Li\n0.474293 0.126394 0.282602 Li\n0.512662 0.383098 0.879835 Li\n0.513525 0.874979 0.377259 Li\n0.487352 0.616844 0.120060 Li\n0.486419 0.125009 0.622738 Li\n0.999967 0.500000 0.499989 Mn\n0.000038 0.000018 0.999978 Mn\n0.981502 0.246340 0.915739 Mn\n0.012252 0.749900 0.422303 Mn\n0.018383 0.753605 0.084226 Mn\n0.987692 0.249978 0.577755 Mn\n0.992577 0.492343 0.164432 Mn\n0.997291 0.994737 0.665154 Mn\n0.007507 0.507735 0.835674 Mn\n0.002691 0.005276 0.334848 Mn\n0.223525 0.441231 0.352738 O\n0.227970 0.947116 0.851913 O\n0.776439 0.558794 0.647232 O\n0.771961 0.053012 0.148282 O\n0.206026 0.170515 0.082869 O\n0.222302 0.668970 0.585777 O\n0.794129 0.829542 0.917169 O\n0.777675 0.331027 0.414215 O\n0.244677 0.697468 0.275385 O\n0.194063 0.172444 0.755179 O\n0.755306 0.302500 0.724614 O\n0.805927 0.827530 0.244774 O\n0.229187 0.440519 0.017543 O\n0.233824 0.949044 0.524386 O\n0.770796 0.559487 0.982418 O\n0.766160 0.050962 0.475668 O\n0.233114 0.444887 0.684169 O\n0.236709 0.954151 0.191592 O\n0.766941 0.555110 0.315856 O\n0.763194 0.045871 0.808400 O\n0.254595 0.694999 0.951728 O\n0.205312 0.171658 0.431858 O\n0.745392 0.304957 0.048132 O\n0.794708 0.828357 0.568200 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8687462173689116,
"density_atomic": 0.10851693207854414,
"volume": 442.3272855268133,
"volume_molar": 5.549494115481625,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.82098219,
"energy_per_atom": -7.079603795625,
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"updated_at": "2021-11-28T01:37:03.846000Z",
"spacegroup": 2
},
{
"id": "mp-1189771",
"created_at": "2022-09-04T14:45:21.386534Z",
"structure_string": "Tb7 Mn1 Br12\n1.0\n5.514056 -7.426830 0.000000\n5.514056 7.426830 0.000000\n-4.489071 0.000000 8.087699\nTb Mn Br\n7 1 12\ndirect\n0.000000 0.000000 0.000000 Tb\n0.597209 0.520953 0.803423 Tb\n0.520953 0.803423 0.597209 Tb\n0.803423 0.597209 0.520953 Tb\n0.402791 0.479047 0.196577 Tb\n0.479047 0.196577 0.402791 Tb\n0.196577 0.402791 0.479047 Tb\n0.500000 0.500000 0.500000 Mn\n0.569255 0.179126 0.721902 Br\n0.179126 0.721902 0.569255 Br\n0.721902 0.569255 0.179126 Br\n0.430745 0.820874 0.278098 Br\n0.820874 0.278098 0.430745 Br\n0.278098 0.430745 0.820874 Br\n0.665236 0.884540 0.961752 Br\n0.884540 0.961752 0.665236 Br\n0.961752 0.665236 0.884540 Br\n0.334764 0.115460 0.038248 Br\n0.115460 0.038248 0.334764 Br\n0.038248 0.334764 0.115460 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tb",
"Mn",
"Br"
],
"chemical_system": "Br-Mn-Tb",
"density": 5.330114636169587,
"density_atomic": 0.03019258966964681,
"volume": 662.4141956298099,
"volume_molar": 19.945757637524462,
"formula_full": "Tb7 Mn1 Br12",
"formula_reduced": "Tb7MnBr12",
"formula_anonymous": "AB7C12",
"energy": -98.15052752,
"energy_per_atom": -4.907526376,
"energy_above_hull": null,
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"energy_uncorrected": -91.74252752,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.9981983,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.784000Z",
"spacegroup": 148
},
{
"id": "mp-1183613",
"created_at": "2022-09-04T14:45:21.390732Z",
"structure_string": "Ca1 Gd1 Pd2\n1.0\n0.000000 3.531687 3.531687\n3.531687 0.000000 3.531687\n3.531687 3.531687 0.000000\nCa Gd Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Gd\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
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"elements": [
"Ca",
"Gd",
"Pd"
],
"chemical_system": "Ca-Gd-Pd",
"density": 7.730974782550309,
"density_atomic": 0.04540287722944497,
"volume": 88.1001435170257,
"volume_molar": 13.263786630893255,
"formula_full": "Ca1 Gd1 Pd2",
"formula_reduced": "CaGdPd2",
"formula_anonymous": "ABC2",
"energy": -29.52014806,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 7.1447518,
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"updated_at": "2021-11-28T01:37:02.907000Z",
"spacegroup": 225
},
{
"id": "mp-1376077",
"created_at": "2022-09-04T14:45:21.398633Z",
"structure_string": "Ca4 Mo4 F20\n1.0\n10.747686 0.000000 0.000000\n0.000000 5.723969 0.000000\n0.000000 2.716202 7.518952\nCa Mo F\n4 4 20\ndirect\n0.016139 0.525689 0.747283 Ca\n0.516139 0.474311 0.752717 Ca\n0.983861 0.474311 0.252717 Ca\n0.483861 0.525689 0.247283 Ca\n0.754014 0.109450 0.599417 Mo\n0.254014 0.890550 0.900583 Mo\n0.245986 0.890550 0.400583 Mo\n0.745986 0.109450 0.099417 Mo\n0.887626 0.398066 0.554507 F\n0.387626 0.601934 0.945493 F\n0.112374 0.601934 0.445493 F\n0.612374 0.398066 0.054507 F\n0.606275 0.364641 0.502903 F\n0.106275 0.635359 0.997097 F\n0.393725 0.635359 0.497097 F\n0.893725 0.364641 0.002903 F\n0.400361 0.134139 0.809516 F\n0.900361 0.865861 0.690484 F\n0.599639 0.865861 0.190484 F\n0.099639 0.134139 0.309516 F\n0.132123 0.184905 0.853745 F\n0.632123 0.815095 0.646255 F\n0.867877 0.815095 0.146255 F\n0.367877 0.184905 0.353745 F\n0.687576 0.146843 0.838939 F\n0.187576 0.853157 0.661061 F\n0.312424 0.853157 0.161061 F\n0.812424 0.146843 0.338939 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Mo",
"F"
],
"chemical_system": "Ca-F-Mo",
"density": 3.317189971983105,
"density_atomic": 0.06053248125004388,
"volume": 462.56157721900263,
"volume_molar": 9.948610457787296,
"formula_full": "Ca4 Mo4 F20",
"formula_reduced": "CaMoF5",
"formula_anonymous": "ABC5",
"energy": -184.10075713,
"energy_per_atom": -6.575027040357143,
"energy_above_hull": null,
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"energy_uncorrected": -162.05275713,
"band_gap": 3.8249,
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"updated_at": "2021-11-28T01:37:06.039000Z",
"spacegroup": 14
},
{
"id": "mp-1201711",
"created_at": "2022-09-04T14:45:21.391690Z",
"structure_string": "Na10 As4 O36\n1.0\n7.645090 0.000000 0.000000\n0.000000 8.035261 0.000000\n0.000000 4.921393 15.067449\nNa As O\n10 4 36\ndirect\n0.000000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.018296 0.771849 0.264675 Na\n0.981704 0.228151 0.735325 Na\n0.018296 0.228151 0.235325 Na\n0.981704 0.771849 0.764675 Na\n0.620446 0.873559 0.069532 Na\n0.379554 0.126441 0.930468 Na\n0.620446 0.126441 0.430468 Na\n0.379554 0.873559 0.569532 Na\n0.331312 0.135215 0.144620 As\n0.668688 0.864785 0.855380 As\n0.331312 0.864785 0.355380 As\n0.668688 0.135215 0.644620 As\n0.554432 0.520046 0.023819 O\n0.445568 0.479954 0.976181 O\n0.554432 0.479954 0.476181 O\n0.445568 0.520046 0.523819 O\n0.999767 0.929942 0.030430 O\n0.000233 0.070058 0.969570 O\n0.999767 0.070058 0.469570 O\n0.000233 0.929942 0.530430 O\n0.897972 0.570512 0.141462 O\n0.102028 0.429488 0.858538 O\n0.897972 0.429488 0.358538 O\n0.102028 0.570512 0.641462 O\n0.223061 0.000000 0.250000 O\n0.776939 0.000000 0.750000 O\n0.777698 0.992026 0.290976 O\n0.222302 0.007974 0.709024 O\n0.777698 0.007974 0.209024 O\n0.222302 0.992026 0.790976 O\n0.014473 0.500000 0.250000 O\n0.985527 0.500000 0.750000 O\n0.741120 0.604553 0.155364 O\n0.258880 0.395447 0.844636 O\n0.741120 0.395447 0.344636 O\n0.258880 0.604553 0.655364 O\n0.159288 0.274880 0.103567 O\n0.840712 0.725120 0.896433 O\n0.159288 0.725120 0.396433 O\n0.840712 0.274880 0.603567 O\n0.513944 0.222223 0.173221 O\n0.486056 0.777777 0.826779 O\n0.513944 0.777777 0.326779 O\n0.486056 0.222223 0.673221 O\n0.366627 0.001240 0.081111 O\n0.633373 0.998760 0.918889 O\n0.366627 0.998760 0.418889 O\n0.633373 0.001240 0.581111 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
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"As",
"O"
],
"chemical_system": "As-Na-O",
"density": 1.9833989242578633,
"density_atomic": 0.05401914223315594,
"volume": 925.5978146448786,
"volume_molar": 11.148160653879698,
"formula_full": "Na10 As4 O36",
"formula_reduced": "Na5(AsO9)2",
"formula_anonymous": "A2B5C18",
"energy": -252.69201596,
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"updated_at": "2021-11-28T01:37:07.644000Z",
"spacegroup": 13
},
{
"id": "mp-761195",
"created_at": "2022-09-04T14:45:21.585133Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n2.665995 -4.629698 0.057013\n7.783142 4.555497 0.000108\n-2.680153 -4.381187 10.121540\nLi Fe B O\n2 8 8 24\ndirect\n0.164882 0.166725 0.355077 Li\n0.595623 0.056705 0.095197 Li\n0.405319 0.266768 0.864215 Fe\n0.088953 0.228136 0.115962 Fe\n0.850125 0.141540 0.615952 Fe\n0.654366 0.361923 0.374499 Fe\n0.348261 0.648579 0.627171 Fe\n0.145705 0.834151 0.370182 Fe\n0.909635 0.770055 0.875181 Fe\n0.597958 0.727569 0.130990 Fe\n0.652256 0.023462 0.366863 B\n0.892881 0.102652 0.869324 B\n0.135283 0.506625 0.378041 B\n0.404337 0.610105 0.875588 B\n0.858358 0.481026 0.622511 B\n0.596900 0.391169 0.120870 B\n0.347909 0.982807 0.621232 B\n0.113383 0.892302 0.125304 B\n0.117047 0.150879 0.908186 O\n0.472192 0.126214 0.659748 O\n0.219844 0.034830 0.138900 O\n0.533750 0.156221 0.361788 O\n0.878303 0.038238 0.412204 O\n0.779110 0.189204 0.814081 O\n0.318987 0.464793 0.860442 O\n0.033582 0.353542 0.335465 O\n0.689158 0.291798 0.175618 O\n0.642716 0.486774 0.573327 O\n0.962406 0.338956 0.612412 O\n0.403816 0.333734 0.056164 O\n0.617309 0.663710 0.929886 O\n0.351843 0.515897 0.432125 O\n0.286978 0.712734 0.832663 O\n0.968208 0.627447 0.678777 O\n0.702527 0.531260 0.131102 O\n0.223922 0.778443 0.156236 O\n0.131136 0.983345 0.573538 O\n0.437833 0.848420 0.630648 O\n0.026437 0.632304 0.369452 O\n0.779481 0.977037 0.894867 O\n0.547305 0.876085 0.323043 O\n0.880823 0.861345 0.081238 O\n",
"nsites": 42,
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"elements": [
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"O"
],
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"density": 3.178799625262162,
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"volume": 486.3954988019052,
"volume_molar": 6.974147997179725,
"formula_full": "Li2 Fe8 B8 O24",
"formula_reduced": "LiFe4(BO3)4",
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"energy": -337.14195145,
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"updated_at": "2021-11-28T01:37:04.525000Z",
"spacegroup": 1
},
{
"id": "mp-760275",
"created_at": "2022-09-04T14:45:21.641084Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n-5.237418 0.000000 0.000000\n-0.105117 -9.097099 0.000000\n2.589720 4.327778 10.176665\nLi Fe B O\n4 8 8 24\ndirect\n0.281976 0.276831 0.903176 Li\n0.266698 0.247918 0.161552 Li\n0.532249 0.538651 0.416866 Li\n0.976144 0.995244 0.646889 Li\n0.028541 0.336271 0.381886 Fe\n0.257689 0.929095 0.878921 Fe\n0.464499 0.167145 0.626706 Fe\n0.249409 0.573277 0.132630 Fe\n0.770012 0.445051 0.881951 Fe\n0.517692 0.862362 0.376934 Fe\n0.991907 0.642859 0.633334 Fe\n0.734096 0.057198 0.123170 Fe\n0.020797 0.688015 0.385900 B\n0.270119 0.596084 0.873797 B\n0.482921 0.815289 0.621906 B\n0.232370 0.905761 0.134201 B\n0.530194 0.184492 0.368467 B\n0.763389 0.113430 0.880480 B\n0.968104 0.317274 0.637562 B\n0.737543 0.383519 0.119014 B\n0.016050 0.098626 0.862637 O\n0.116308 0.697127 0.825710 O\n0.152644 0.495760 0.918405 O\n0.096497 0.186065 0.637420 O\n0.055669 0.419118 0.586139 O\n0.240862 0.826720 0.658391 O\n0.268484 0.676680 0.353057 O\n0.529863 0.596582 0.880128 O\n0.611678 0.227710 0.848345 O\n0.443885 0.085648 0.421578 O\n0.397336 0.314537 0.362255 O\n0.647294 0.018758 0.928391 O\n0.349927 0.008508 0.090812 O\n0.627457 0.685521 0.614997 O\n0.573963 0.932877 0.587016 O\n0.384931 0.805533 0.182912 O\n0.471433 0.383947 0.115938 O\n0.745419 0.351547 0.686744 O\n0.752031 0.150810 0.318859 O\n0.934342 0.572285 0.425058 O\n0.870193 0.810591 0.383435 O\n0.859405 0.483784 0.078683 O\n0.891999 0.276032 0.160229 O\n0.971650 0.905136 0.126007 O\n",
"nsites": 44,
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"elements": [
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"density": 3.2363401945620787,
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"volume": 484.87035920387075,
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"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
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"energy": -347.15581321,
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"spacegroup": 1
},
{
"id": "mp-753344",
"created_at": "2022-09-04T14:45:21.485090Z",
"structure_string": "Li2 Ni12 O14\n1.0\n5.117081 0.000000 0.000000\n-1.710576 -5.657094 0.000000\n-0.848463 0.250893 -8.820541\nLi Ni O\n2 12 14\ndirect\n0.642460 0.285471 0.785859 Li\n0.357540 0.714529 0.214141 Li\n0.785277 0.571229 0.071212 Ni\n0.781695 0.070427 0.070547 Ni\n0.643543 0.786207 0.785957 Ni\n0.356457 0.213793 0.214043 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.214723 0.428771 0.928788 Ni\n0.218305 0.929573 0.929453 Ni\n0.068725 0.639911 0.644264 Ni\n0.073398 0.145549 0.645287 Ni\n0.931275 0.360089 0.355736 Ni\n0.926602 0.854451 0.354713 Ni\n0.937978 0.103957 0.858036 O\n0.647574 0.532541 0.287093 O\n0.647998 0.041898 0.289107 O\n0.785211 0.822295 0.571143 O\n0.787055 0.320447 0.566588 O\n0.503397 0.749709 0.994689 O\n0.496603 0.250291 0.005311 O\n0.352426 0.467459 0.712907 O\n0.352002 0.958102 0.710893 O\n0.063725 0.385373 0.139226 O\n0.062022 0.896043 0.141964 O\n0.212945 0.679553 0.433412 O\n0.214789 0.177705 0.428857 O\n0.936275 0.614627 0.860774 O\n",
"nsites": 28,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 6.127434906467093,
"density_atomic": 0.10965971719663781,
"volume": 255.3353292877039,
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"formula_full": "Li2 Ni12 O14",
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