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{
"id": "mp-1338274",
"created_at": "2022-09-04T14:39:31.023296Z",
"structure_string": "Li14 Sn9 P16 O56\n1.0\n10.258214 0.000000 0.000000\n-2.606184 11.192135 0.000000\n-2.016108 -5.930701 11.545151\nLi Sn P O\n14 9 16 56\ndirect\n0.171916 0.022939 0.124947 Li\n0.937058 0.206074 0.364568 Li\n0.044062 0.382806 0.087920 Li\n0.432638 0.207895 0.865415 Li\n0.543960 0.378533 0.587476 Li\n0.347697 0.465503 0.174098 Li\n0.848347 0.458630 0.677016 Li\n0.151653 0.541370 0.322984 Li\n0.652303 0.534497 0.825902 Li\n0.456040 0.621467 0.412524 Li\n0.567362 0.792105 0.134585 Li\n0.955938 0.617194 0.912080 Li\n0.062942 0.793926 0.635432 Li\n0.828084 0.977061 0.875053 Li\n0.691043 0.187169 0.101238 Sn\n0.500000 0.000000 0.500000 Sn\n0.576606 0.283766 0.275406 Sn\n0.175959 0.196177 0.597793 Sn\n0.945515 0.755557 0.199198 Sn\n0.054485 0.244443 0.800802 Sn\n0.824041 0.803823 0.402207 Sn\n0.423394 0.716234 0.724594 Sn\n0.308957 0.812831 0.898762 Sn\n0.995948 0.081169 0.223785 P\n0.341480 0.308090 0.011880 P\n0.477219 0.078020 0.728031 P\n0.857235 0.485362 0.143114 P\n0.226079 0.225354 0.334318 P\n0.832073 0.298643 0.512121 P\n0.724891 0.210038 0.835286 P\n0.651843 0.522275 0.357595 P\n0.348157 0.477725 0.642405 P\n0.275109 0.789962 0.164714 P\n0.167927 0.701357 0.487879 P\n0.773921 0.774646 0.665682 P\n0.142765 0.514638 0.856886 P\n0.522781 0.921980 0.271969 P\n0.658520 0.691910 0.988120 P\n0.004052 0.918831 0.776215 P\n0.598204 0.957335 0.178183 O\n0.938970 0.208833 0.122638 O\n0.536839 0.032717 0.308915 O\n0.157787 0.115345 0.282918 O\n0.823251 0.345237 0.227474 O\n0.878390 0.489416 0.034966 O\n0.702308 0.202216 0.508477 O\n0.948252 0.264708 0.483414 O\n0.400068 0.356407 0.110410 O\n0.379964 0.199280 0.382762 O\n0.644308 0.095904 0.788776 O\n0.086791 0.967079 0.685447 O\n0.148648 0.194566 0.425164 O\n0.888971 0.328287 0.620739 O\n0.436178 0.209315 0.627256 O\n0.873168 0.166825 0.881393 O\n0.978591 0.558991 0.203660 O\n0.719003 0.561096 0.103855 O\n0.196612 0.361743 0.235889 O\n0.991022 0.020396 0.814468 O\n0.657271 0.188997 0.929197 O\n0.788152 0.441552 0.402546 O\n0.531842 0.456008 0.287162 O\n0.700079 0.345476 0.736567 O\n0.543528 0.725785 0.017330 O\n0.778437 0.798726 0.971077 O\n0.310289 0.337971 0.722274 O\n0.380020 0.488898 0.535769 O\n0.619980 0.511102 0.464231 O\n0.689711 0.662029 0.277726 O\n0.221563 0.201274 0.028923 O\n0.456472 0.274215 0.982670 O\n0.299921 0.654524 0.263433 O\n0.468158 0.543992 0.712838 O\n0.211848 0.558448 0.597454 O\n0.342729 0.811003 0.070803 O\n0.008978 0.979604 0.185532 O\n0.803388 0.638257 0.764111 O\n0.280997 0.438904 0.896145 O\n0.021409 0.441009 0.796340 O\n0.126832 0.833175 0.118607 O\n0.563822 0.790685 0.372744 O\n0.111029 0.671713 0.379261 O\n0.851352 0.805434 0.574836 O\n0.913209 0.032921 0.314553 O\n0.355692 0.904096 0.211224 O\n0.620036 0.800720 0.617238 O\n0.599932 0.643593 0.889590 O\n0.051748 0.735292 0.516586 O\n0.297692 0.797784 0.491523 O\n0.121610 0.510584 0.965034 O\n0.176749 0.654763 0.772526 O\n0.842213 0.884655 0.717082 O\n0.463161 0.967283 0.691085 O\n0.061030 0.791167 0.877362 O\n0.401796 0.042665 0.821817 O\n",
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],
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"density": 3.2034230513856294,
"density_atomic": 0.0716703116653576,
"volume": 1325.5139791155532,
"volume_molar": 8.402559749033221,
"formula_full": "Li14 Sn9 P16 O56",
"formula_reduced": "Li14Sn9(P2O7)8",
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"energy": -398.19056366,
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"updated_at": "2021-11-28T01:34:26.588000Z",
"spacegroup": 2
},
{
"id": "mp-1005792",
"created_at": "2022-09-04T14:39:31.021677Z",
"structure_string": "Sm8 Cu4 As12 O4\n1.0\n3.991376 0.000000 0.000000\n0.000000 3.999568 0.000000\n0.000000 0.000000 34.822541\nSm Cu As O\n8 4 12 4\ndirect\n0.750000 0.751232 0.966883 Sm\n0.250000 0.251232 0.533117 Sm\n0.750000 0.748768 0.466883 Sm\n0.250000 0.248768 0.033117 Sm\n0.250000 0.307973 0.824177 Sm\n0.750000 0.807973 0.675823 Sm\n0.250000 0.192027 0.324177 Sm\n0.750000 0.692027 0.175823 Sm\n0.250000 0.808380 0.750036 Cu\n0.750000 0.308380 0.749964 Cu\n0.250000 0.691620 0.250036 Cu\n0.750000 0.191620 0.249964 Cu\n0.250000 0.830992 0.892979 As\n0.750000 0.330992 0.607021 As\n0.250000 0.669008 0.392979 As\n0.750000 0.169008 0.107021 As\n0.750000 0.251288 0.894095 As\n0.250000 0.751288 0.605905 As\n0.750000 0.248712 0.394095 As\n0.250000 0.748712 0.105905 As\n0.250000 0.309052 0.705477 As\n0.750000 0.809052 0.794523 As\n0.250000 0.190948 0.205477 As\n0.750000 0.690948 0.294523 As\n0.750000 0.251299 0.000135 O\n0.250000 0.751299 0.499865 O\n0.750000 0.248701 0.500135 O\n0.250000 0.748701 0.999865 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
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"density_atomic": 0.050368828081408884,
"volume": 555.8993740085605,
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"formula_full": "Sm8 Cu4 As12 O4",
"formula_reduced": "Sm2CuAs3O",
"formula_anonymous": "ABC2D3",
"energy": -173.43139531,
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"updated_at": "2021-11-28T01:34:31.939000Z",
"spacegroup": 62
},
{
"id": "mp-1203642",
"created_at": "2022-09-04T14:39:31.020694Z",
"structure_string": "K4 Si8 H4 O20\n1.0\n0.000000 0.000000 4.811171\n8.266382 0.000000 0.000000\n0.000000 12.666886 0.000000\nK Si H O\n4 8 4 20\ndirect\n0.962966 0.250000 0.538461 K\n0.537034 0.250000 0.038461 K\n0.037034 0.750000 0.461539 K\n0.462966 0.750000 0.961539 K\n0.474061 0.561920 0.686670 Si\n0.025939 0.938080 0.186670 Si\n0.525939 0.061920 0.313330 Si\n0.974061 0.438080 0.813330 Si\n0.525939 0.438080 0.313330 Si\n0.974061 0.061920 0.813330 Si\n0.474061 0.938080 0.686670 Si\n0.025939 0.561920 0.186670 Si\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.000000 H\n0.500000 0.500000 0.500000 H\n0.000000 0.000000 0.000000 H\n0.246483 0.550431 0.783509 O\n0.253517 0.949569 0.283509 O\n0.753517 0.050431 0.216491 O\n0.746483 0.449569 0.716491 O\n0.753517 0.449569 0.216491 O\n0.746483 0.050431 0.716491 O\n0.246483 0.949569 0.783509 O\n0.253517 0.550431 0.283509 O\n0.344519 0.505830 0.575145 O\n0.155481 0.994170 0.075145 O\n0.655481 0.005830 0.424855 O\n0.844519 0.494170 0.924855 O\n0.655481 0.494170 0.424855 O\n0.844519 0.005830 0.924855 O\n0.344519 0.994170 0.575145 O\n0.155481 0.505830 0.075145 O\n0.088023 0.250000 0.815892 O\n0.411977 0.250000 0.315892 O\n0.911977 0.750000 0.184108 O\n0.588023 0.750000 0.684108 O\n",
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"elements": [
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],
"chemical_system": "H-K-O-Si",
"density": 2.3241374781785735,
"density_atomic": 0.07146055339462902,
"volume": 503.77443624311144,
"volume_molar": 8.427223795404618,
"formula_full": "K4 Si8 H4 O20",
"formula_reduced": "KSi2HO5",
"formula_anonymous": "ABC2D5",
"energy": -260.75847936,
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"spacegroup": 62
},
{
"id": "mp-761572",
"created_at": "2022-09-04T14:39:31.017418Z",
"structure_string": "Li4 Ti2 Co2 O8\n1.0\n-5.248067 0.111435 -0.000001\n2.196703 4.767580 0.000001\n-0.000002 -0.000001 -5.754652\nLi Ti Co O\n4 2 2 8\ndirect\n0.000000 0.500001 0.749997 Li\n0.500001 0.000000 0.250002 Li\n0.499999 0.499999 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000001 0.499996 0.249999 Ti\n0.499996 0.000001 0.750002 Ti\n0.500000 0.500000 0.500005 Co\n0.999996 0.999996 0.000005 Co\n0.223018 0.277008 0.250008 O\n0.723001 0.776985 0.749984 O\n0.776985 0.723001 0.250010 O\n0.277008 0.223018 0.749986 O\n0.250989 0.749007 0.000000 O\n0.750982 0.249020 0.500000 O\n0.749006 0.250988 0.000000 O\n0.249019 0.750981 0.500001 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Co-Li-O-Ti",
"density": 4.218458373655542,
"density_atomic": 0.1100462565496501,
"volume": 145.39340547927864,
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"formula_full": "Li4 Ti2 Co2 O8",
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"energy": -117.22230489,
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"spacegroup": 119
},
{
"id": "mp-753956",
"created_at": "2022-09-04T14:39:31.014939Z",
"structure_string": "Li4 Mn7 O9 F7\n1.0\n2.930048 5.327707 0.000000\n-2.930048 5.327707 0.000000\n0.000000 3.906675 10.123269\nLi Mn O F\n4 7 9 7\ndirect\n0.007604 0.007604 0.010772 Li\n0.608749 0.608749 0.124480 Li\n0.123571 0.123571 0.612974 Li\n0.512386 0.512386 0.508020 Li\n0.289935 0.289935 0.073608 Mn\n0.580423 0.059838 0.306822 Mn\n0.059838 0.580423 0.306822 Mn\n0.554828 0.063283 0.804378 Mn\n0.566241 0.566241 0.804813 Mn\n0.808943 0.808943 0.565891 Mn\n0.063283 0.554828 0.804378 Mn\n0.437001 0.437001 0.716586 O\n0.723482 0.723482 0.433894 O\n0.408369 0.408369 0.195714 O\n0.213254 0.213254 0.919971 O\n0.918038 0.918038 0.203638 O\n0.472797 0.914259 0.673702 O\n0.914259 0.472797 0.673702 O\n0.909161 0.909161 0.688999 O\n0.687776 0.687776 0.902099 O\n0.691177 0.164188 0.459272 F\n0.921974 0.447449 0.189992 F\n0.212236 0.212236 0.422030 F\n0.188845 0.689655 0.935718 F\n0.164188 0.691177 0.459272 F\n0.689655 0.188845 0.935718 F\n0.447449 0.921974 0.189992 F\n",
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"elements": [
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"formula_full": "Li4 Mn7 O9 F7",
"formula_reduced": "Li4Mn7O9F7",
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"spacegroup": 8
},
{
"id": "mp-677041",
"created_at": "2022-09-04T14:39:31.014665Z",
"structure_string": "Zr4 Cu4 F12\n1.0\n3.399260 0.000000 0.000000\n-1.499797 5.339876 0.000000\n-0.413325 -2.043861 19.540555\nZr Cu F\n4 4 12\ndirect\n0.637048 0.226536 0.885890 Zr\n0.800791 0.729176 0.639761 Zr\n0.035944 0.224308 0.391869 Zr\n0.279746 0.718281 0.139231 Zr\n0.042214 0.046754 0.975148 Cu\n0.270970 0.568380 0.732781 Cu\n0.511447 0.032497 0.479501 Cu\n0.763531 0.534896 0.227398 Cu\n0.350109 0.927550 0.822808 F\n0.106897 0.355841 0.818962 F\n0.866035 0.449028 0.576159 F\n0.637136 0.563407 0.926847 F\n0.100479 0.944754 0.328829 F\n0.482186 0.865525 0.567988 F\n0.146408 0.062991 0.675207 F\n0.325115 0.425033 0.078916 F\n0.793719 0.372185 0.314473 F\n0.438759 0.542462 0.427842 F\n0.624456 0.049874 0.178738 F\n0.036409 0.861721 0.061053 F\n",
"nsites": 20,
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"elements": [
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],
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"volume": 354.69286361791535,
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"formula_full": "Zr4 Cu4 F12",
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{
"id": "mp-1175308",
"created_at": "2022-09-04T14:39:31.011006Z",
"structure_string": "Li14 Mn10 O24\n1.0\n-5.063866 -0.016352 4.011821\n4.804733 -0.135288 7.966314\n1.538928 7.364610 2.023999\nLi Mn O\n14 10 24\ndirect\n0.083817 0.083396 0.333739 Li\n0.582885 0.583160 0.332903 Li\n0.083243 0.583134 0.833775 Li\n0.583464 0.083592 0.832937 Li\n0.833339 0.333287 0.833334 Li\n0.333351 0.833306 0.833298 Li\n0.239399 0.252491 0.993642 Li\n0.739091 0.752264 0.993364 Li\n0.927637 0.914477 0.673249 Li\n0.427291 0.414217 0.672919 Li\n0.910812 0.429097 0.164550 Li\n0.410093 0.928755 0.164021 Li\n0.256552 0.737913 0.502633 Li\n0.755857 0.237583 0.502141 Li\n0.833240 0.833301 0.333403 Mn\n0.333299 0.333288 0.333243 Mn\n0.999150 0.000015 0.999050 Mn\n0.499520 0.500551 0.998087 Mn\n0.667548 0.666640 0.667559 Mn\n0.167102 0.166121 0.668636 Mn\n0.167428 0.669221 0.163167 Mn\n0.668470 0.168418 0.163314 Mn\n0.998229 0.498229 0.503386 Mn\n0.499289 0.997426 0.503526 Mn\n0.770493 0.552345 0.910647 O\n0.270325 0.052193 0.911180 O\n0.896272 0.114355 0.756073 O\n0.396385 0.614508 0.755556 O\n0.108110 0.883195 0.244035 O\n0.607300 0.383328 0.243591 O\n0.059277 0.283341 0.423055 O\n0.558407 0.783461 0.422696 O\n0.122361 0.357708 0.729270 O\n0.623305 0.857430 0.729405 O\n0.043436 0.809232 0.937264 O\n0.544342 0.308968 0.937444 O\n0.948981 0.182671 0.076059 O\n0.448056 0.683145 0.075445 O\n0.717698 0.483999 0.590641 O\n0.218666 0.983553 0.591229 O\n0.943539 0.715656 0.582428 O\n0.443255 0.215255 0.582557 O\n0.223371 0.451443 0.083963 O\n0.723090 0.950995 0.084293 O\n0.272794 0.547458 0.409127 O\n0.773661 0.047629 0.409713 O\n0.892954 0.619049 0.256962 O\n0.393808 0.119198 0.257492 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 3.8783712539157644,
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"volume": 441.2295524811263,
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"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
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"energy": -340.01405389,
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},
{
"id": "mp-1094245",
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"elements": [
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],
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"formula_full": "Mg1 Sn5",
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{
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"structure_string": "Mg1 Ta4 Mn4 Nb4 O24\n1.0\n-0.001272 -0.000011 -5.183012\n-0.000015 -5.947019 -0.000012\n-14.664844 -0.000037 -0.003542\nMg Ta Mn Nb O\n1 4 4 4 24\ndirect\n0.749999 0.427421 -0.000001 Mg\n0.260370 0.676715 0.157862 Ta\n0.766465 0.815048 0.340804 Ta\n0.733533 0.815044 0.659194 Ta\n0.239630 0.676715 0.842138 Ta\n0.250000 0.172855 -0.000000 Mn\n0.749999 0.316373 0.500001 Mn\n0.750001 0.894044 -0.000000 Mn\n0.249999 0.656343 0.500000 Mn\n0.735695 0.329965 0.813707 Nb\n0.238345 0.159978 0.659832 Nb\n0.261656 0.159978 0.340169 Nb\n0.764306 0.329965 0.186291 Nb\n0.904441 0.107130 0.740563 O\n0.385990 0.375940 0.758610 O\n0.114012 0.375941 0.241390 O\n0.595563 0.107130 0.259437 O\n0.088088 0.858981 0.254526 O\n0.596062 0.621178 0.242796 O\n0.903935 0.621177 0.757204 O\n0.411911 0.858983 0.745474 O\n0.602265 0.173337 0.920192 O\n0.096191 0.361789 0.580259 O\n0.403808 0.361791 0.419741 O\n0.897735 0.173334 0.079809 O\n0.405232 0.893386 0.083144 O\n0.903014 0.600745 0.417334 O\n0.596987 0.600743 0.582666 O\n0.094770 0.893386 0.916855 O\n0.045770 0.415404 0.904322 O\n0.570376 0.079361 0.597672 O\n0.929623 0.079361 0.402328 O\n0.454231 0.415403 0.095679 O\n0.944498 0.624106 0.091520 O\n0.440019 0.876548 0.400664 O\n0.059981 0.876548 0.599336 O\n0.555501 0.624106 0.908479 O\n",
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"formula_full": "Mg1 Ta4 Mn4 Nb4 O24",
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"spacegroup": 3
},
{
"id": "mp-1225221",
"created_at": "2022-09-04T14:39:31.000363Z",
"structure_string": "Eu1 Si3 Ni1\n1.0\n-2.062651 2.062651 4.919370\n2.062651 -2.062651 4.919370\n2.062651 2.062651 -4.919370\nEu Si Ni\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Eu\n0.624353 0.624353 0.000000 Si\n0.375647 0.375647 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.250000 0.750000 0.500000 Ni\n",
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"elements": [
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],
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"density": 5.849562112741979,
"density_atomic": 0.059724018500770644,
"volume": 83.7184122152712,
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"formula_full": "Eu1 Si3 Ni1",
"formula_reduced": "EuSi3Ni",
"formula_anonymous": "ABC3",
"energy": -34.32655582,
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"energy_uncorrected": -34.53955582,
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"updated_at": "2021-11-28T01:34:36.883000Z",
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{
"id": "mp-1367763",
"created_at": "2022-09-04T14:39:30.999175Z",
"structure_string": "Mg4 Mo2 W2 O12\n1.0\n5.343498 0.000000 -0.002667\n0.000000 5.427547 0.000000\n0.021323 0.000000 7.787217\nMg Mo W O\n4 2 2 12\ndirect\n0.009253 0.037033 0.252357 Mg\n0.490747 0.537034 0.247643 Mg\n0.990748 0.962968 0.747643 Mg\n0.509252 0.462967 0.752357 Mg\n0.500000 0.000000 0.000000 Mo\n0.000001 0.499999 0.500000 Mo\n0.500000 0.000000 0.499999 W\n0.000000 0.499999 0.000000 W\n0.658262 0.316569 0.426562 O\n0.841738 0.816570 0.073438 O\n0.341737 0.683431 0.573438 O\n0.158263 0.183430 0.926562 O\n0.181329 0.161646 0.565736 O\n0.318671 0.661645 0.934264 O\n0.818672 0.838354 0.434264 O\n0.681328 0.338355 0.065736 O\n0.128885 0.405894 0.241318 O\n0.371116 0.905895 0.258681 O\n0.628885 0.094105 0.741319 O\n0.871116 0.594106 0.758682 O\n",
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"volume": 225.84584999126994,
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"formula_full": "Mg4 Mo2 W2 O12",
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{
"id": "mp-1223250",
"created_at": "2022-09-04T14:39:30.998771Z",
"structure_string": "La2 Mn1 Fe1 Se2 O3\n1.0\n0.000089 4.180911 0.000273\n2.058201 2.091124 9.542886\n4.116133 0.000095 0.000033\nLa Mn Fe Se O\n2 1 1 2 3\ndirect\n0.687038 0.625902 0.687042 La\n0.312963 0.374098 0.312957 La\n0.999998 0.000000 0.500002 Mn\n0.500000 0.000000 0.000000 Fe\n0.099406 0.801020 0.099337 Se\n0.900595 0.198980 0.900663 Se\n0.499999 0.000000 0.500000 O\n0.749953 0.500094 0.249952 O\n0.250048 0.499906 0.750047 O\n",
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],
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"formula_full": "La2 Mn1 Fe1 Se2 O3",
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}
]
}