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{
"id": "mp-1028873",
"created_at": "2022-09-04T14:48:08.940773Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n1.671937 -2.895880 0.000000\n1.671937 2.895880 0.000000\n0.000000 0.000000 38.076771\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333333 0.666667 0.419780 Te\n0.333333 0.666667 0.519435 Te\n0.000000 0.000000 0.469618 Mo\n0.333333 0.666667 0.281794 Mo\n0.000000 0.000000 0.093918 W\n0.333333 0.666667 0.657606 W\n0.000000 0.000000 0.701571 Se\n0.333333 0.666667 0.049908 Se\n0.333333 0.666667 0.137953 Se\n0.000000 0.000000 0.613576 Se\n0.000000 0.000000 0.321576 S\n0.000000 0.000000 0.242013 S\n",
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{
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"structure_string": "K2 Zn1 P4 H8 O16\n1.0\n6.917302 0.000000 0.000000\n0.835574 7.388258 0.000000\n2.102322 0.958983 7.249242\nK Zn P H O\n2 1 4 8 16\ndirect\n0.107787 0.735157 0.297416 K\n0.892213 0.264843 0.702584 K\n0.500000 0.500000 0.500000 Zn\n0.320248 0.273477 0.244469 P\n0.252456 0.812611 0.756746 P\n0.747544 0.187389 0.243254 P\n0.679752 0.726523 0.755531 P\n0.048050 0.274521 0.075013 H\n0.248784 0.045514 0.465450 H\n0.391324 0.189179 0.715514 H\n0.376832 0.331760 0.855262 H\n0.623168 0.668240 0.144738 H\n0.608676 0.810821 0.284486 H\n0.751216 0.954486 0.534550 H\n0.951950 0.725479 0.924987 H\n0.233962 0.351708 0.083455 O\n0.233146 0.081849 0.332432 O\n0.290529 0.393340 0.395079 O\n0.258479 0.011491 0.667372 O\n0.074346 0.788117 0.937125 O\n0.257152 0.674376 0.629245 O\n0.558348 0.231173 0.150828 O\n0.544595 0.704608 0.266084 O\n0.455405 0.295392 0.733916 O\n0.441652 0.768827 0.849172 O\n0.742848 0.325624 0.370755 O\n0.925654 0.211883 0.062875 O\n0.741521 0.988509 0.332628 O\n0.709471 0.606660 0.604921 O\n0.766854 0.918151 0.667568 O\n0.766038 0.648292 0.916545 O\n",
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"formula_full": "K2 Zn1 P4 H8 O16",
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{
"id": "mp-1246617",
"created_at": "2022-09-04T14:48:09.024982Z",
"structure_string": "Mn6 Fe6 N10\n1.0\n5.460528 -0.124843 0.142359\n-0.804623 5.879413 -0.359545\n-1.689896 -2.714757 6.831806\nMn Fe N\n6 6 10\ndirect\n0.826271 0.413108 0.599702 Mn\n0.173729 0.586892 0.400298 Mn\n0.582855 0.876757 0.855715 Mn\n0.417145 0.123243 0.144285 Mn\n0.711766 0.553123 0.210592 Mn\n0.288234 0.446877 0.789408 Mn\n0.030768 0.272248 0.018440 Fe\n0.969232 0.727752 0.981560 Fe\n0.717016 0.945055 0.541762 Fe\n0.282984 0.054946 0.458238 Fe\n0.127458 0.918099 0.726632 Fe\n0.872542 0.081901 0.273368 Fe\n0.993853 0.196562 0.755198 N\n0.006147 0.803438 0.244802 N\n0.853059 0.661535 0.500207 N\n0.146941 0.338465 0.499793 N\n0.651134 0.558243 0.798948 N\n0.348866 0.441757 0.201052 N\n0.411857 0.877376 0.609350 N\n0.588143 0.122624 0.390650 N\n0.271912 0.796106 0.921163 N\n0.728088 0.203894 0.078837 N\n",
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"formula_full": "Mn6 Fe6 N10",
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{
"id": "mp-1519851",
"created_at": "2022-09-04T14:48:08.910504Z",
"structure_string": "Sr4 Ca4 Sm4 Nb4 O24\n1.0\n8.389710 0.000000 0.000000\n0.000000 8.380445 0.000000\n0.000000 0.000000 8.391517\nSr Ca Sm Nb O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n-0.000000 -0.000000 0.500000 Sr\n0.500000 -0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n-0.000000 -0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.253012 0.250238 0.250836 Sm\n0.746988 0.749762 0.250836 Sm\n0.746988 0.250238 0.749164 Sm\n0.253012 0.749762 0.749164 Sm\n0.747201 0.749518 0.750977 Nb\n0.252799 0.250482 0.750977 Nb\n0.252799 0.749518 0.249023 Nb\n0.747201 0.250482 0.249023 Nb\n0.983006 0.207561 0.285772 O\n0.016994 0.792439 0.285772 O\n0.016994 0.207561 0.714228 O\n0.983006 0.792439 0.714228 O\n0.286058 0.983505 0.204223 O\n0.286058 0.016495 0.795777 O\n0.713942 0.016495 0.204223 O\n0.713942 0.983505 0.795777 O\n0.203877 0.282764 0.984013 O\n0.796123 0.282764 0.015987 O\n0.203877 0.717236 0.015987 O\n0.796123 0.717236 0.984013 O\n0.516925 0.305446 0.203879 O\n0.483075 0.694554 0.203879 O\n0.483075 0.305446 0.796121 O\n0.516925 0.694554 0.796121 O\n0.215467 0.517311 0.299678 O\n0.215467 0.482689 0.700322 O\n0.784533 0.482689 0.299678 O\n0.784533 0.517311 0.700322 O\n0.307486 0.206726 0.518116 O\n0.692514 0.206726 0.481884 O\n0.307486 0.793274 0.481884 O\n0.692514 0.793274 0.518116 O\n",
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"volume": 590.0033915401566,
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"formula_full": "Sr4 Ca4 Sm4 Nb4 O24",
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"spacegroup": 16
},
{
"id": "mp-1220447",
"created_at": "2022-09-04T14:48:08.923684Z",
"structure_string": "Nd1 Fe3 O6\n1.0\n-2.681542 -4.644566 0.000000\n5.363083 0.000000 0.000000\n2.681542 1.548189 4.682759\nNd Fe O\n1 3 6\ndirect\n0.119260 0.880740 0.357781 Nd\n0.648897 0.351103 0.946691 Fe\n0.857508 0.142492 0.572524 Fe\n0.346452 0.653548 0.039357 Fe\n0.239902 0.048357 0.772085 O\n0.580540 0.760098 0.772085 O\n0.951643 0.419460 0.772085 O\n0.513415 0.320409 0.255797 O\n0.062792 0.486585 0.255797 O\n0.679591 0.937208 0.255797 O\n",
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"volume": 116.64374750202533,
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"formula_full": "Nd1 Fe3 O6",
"formula_reduced": "Nd(FeO2)3",
"formula_anonymous": "AB3C6",
"energy": -81.26026521,
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"spacegroup": 146
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{
"id": "mp-8958",
"created_at": "2022-09-04T14:48:08.947505Z",
"structure_string": "Rb2 Pd4 F10\n1.0\n-3.252050 3.893970 5.458703\n3.252050 -3.893970 5.458703\n3.252050 3.893970 -5.458703\nRb Pd F\n2 4 10\ndirect\n0.644144 0.394144 0.250000 Rb\n0.355856 0.605856 0.750000 Rb\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.949313 0.620355 0.808963 F\n0.050687 0.859650 0.671042 F\n0.688608 0.379645 0.828958 F\n0.311392 0.140350 0.691037 F\n0.050687 0.379645 0.191037 F\n0.949313 0.140350 0.328958 F\n0.343006 0.093006 0.250000 F\n0.656994 0.906994 0.750000 F\n0.688608 0.859650 0.308963 F\n0.311392 0.620355 0.171042 F\n",
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"formula_full": "Rb2 Pd4 F10",
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{
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"structure_string": "Sm1 Bi2 Br1 O4\n1.0\n3.958292 0.000000 0.000000\n0.000000 3.958292 0.000000\n0.000000 0.000000 9.404330\nSm Bi Br O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.270089 Bi\n0.500000 0.500000 0.729911 Bi\n0.000000 0.000000 0.500000 Br\n0.500000 0.000000 0.152725 O\n0.500000 0.000000 0.847275 O\n0.000000 0.500000 0.847275 O\n0.000000 0.500000 0.152725 O\n",
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{
"id": "mp-780789",
"created_at": "2022-09-04T14:48:08.976550Z",
"structure_string": "Li4 Co8 O4 F20\n1.0\n4.560964 0.000000 0.000000\n0.000000 4.991341 0.000000\n0.000000 0.080733 16.903106\nLi Co O F\n4 8 4 20\ndirect\n0.233484 0.744046 0.615440 Li\n0.246442 0.254013 0.384096 Li\n0.766516 0.744046 0.115440 Li\n0.753558 0.254013 0.884096 Li\n0.272181 0.221780 0.717508 Co\n0.277080 0.767782 0.940018 Co\n0.262618 0.757874 0.287868 Co\n0.251014 0.257301 0.049382 Co\n0.737382 0.757874 0.787868 Co\n0.722920 0.767782 0.440018 Co\n0.727819 0.221780 0.217509 Co\n0.748986 0.257301 0.549382 Co\n0.505504 0.926775 0.216617 O\n0.479078 0.894946 0.369619 O\n0.520922 0.894946 0.869619 O\n0.494496 0.926775 0.716617 O\n0.476440 0.927506 0.039974 F\n0.478347 0.413859 0.961718 F\n0.516438 0.435687 0.792720 F\n0.488868 0.407606 0.623343 F\n0.511132 0.407606 0.123343 F\n0.483562 0.435687 0.292720 F\n0.523560 0.927506 0.539974 F\n0.521653 0.413859 0.461718 F\n0.971965 0.576599 0.533269 F\n0.977993 0.085230 0.465303 F\n0.007769 0.576182 0.711912 F\n0.025283 0.068353 0.295309 F\n0.980197 0.591328 0.868975 F\n0.991994 0.093130 0.126930 F\n0.008006 0.093130 0.626930 F\n0.019803 0.591328 0.368975 F\n0.992231 0.576182 0.211912 F\n0.974717 0.068353 0.795309 F\n0.022007 0.085230 0.965303 F\n0.028035 0.576599 0.033269 F\n",
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"formula_full": "Li4 Co8 O4 F20",
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{
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