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{
"id": "mp-21546",
"created_at": "2022-09-04T14:39:36.907199Z",
"structure_string": "K4 Ce2 Nb10 O30\n1.0\n12.785011 0.000000 0.000000\n0.000000 12.785011 0.000000\n0.000000 0.000000 3.970628\nK Ce Nb O\n4 2 10 30\ndirect\n0.329454 0.829454 0.000000 K\n0.670546 0.170546 0.000000 K\n0.170546 0.329454 0.000000 K\n0.829454 0.670546 0.000000 K\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.000000 Ce\n0.076077 0.786467 0.500000 Nb\n0.286467 0.576077 0.500000 Nb\n0.786467 0.923923 0.500000 Nb\n0.713533 0.423923 0.500000 Nb\n0.576077 0.713533 0.500000 Nb\n0.923923 0.213533 0.500000 Nb\n0.000000 0.500000 0.500000 Nb\n0.423923 0.286467 0.500000 Nb\n0.213533 0.076077 0.500000 Nb\n0.500000 0.000000 0.500000 Nb\n0.130748 0.939877 0.500000 O\n0.576228 0.690138 0.000000 O\n0.001817 0.342209 0.500000 O\n0.869252 0.060123 0.500000 O\n0.060123 0.130748 0.500000 O\n0.498183 0.842209 0.500000 O\n0.501817 0.157791 0.500000 O\n0.190138 0.076228 0.000000 O\n0.630748 0.560123 0.500000 O\n0.809862 0.923772 0.000000 O\n0.657791 0.001817 0.500000 O\n0.369252 0.439877 0.500000 O\n0.076228 0.809862 0.000000 O\n0.439877 0.630748 0.500000 O\n0.309862 0.576228 0.000000 O\n0.998183 0.657791 0.500000 O\n0.939877 0.869252 0.500000 O\n0.157791 0.498183 0.500000 O\n0.215737 0.715737 0.500000 O\n0.000000 0.500000 0.000000 O\n0.690138 0.423772 0.000000 O\n0.423772 0.309862 0.000000 O\n0.842209 0.501817 0.500000 O\n0.560123 0.369252 0.500000 O\n0.715737 0.784263 0.500000 O\n0.500000 0.000000 0.000000 O\n0.784263 0.284263 0.500000 O\n0.342209 0.998183 0.500000 O\n0.284263 0.215737 0.500000 O\n0.923772 0.190138 0.000000 O\n",
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},
{
"id": "mp-1026799",
"created_at": "2022-09-04T14:39:34.601711Z",
"structure_string": "Li1 Mg14 Cd1\n1.0\n6.350353 -0.000000 0.000000\n-3.175176 5.499566 -0.000000\n-0.000000 0.000000 10.305929\nLi Mg Cd\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Li\n0.166678 0.833339 0.125000 Mg\n0.165615 0.832807 0.625000 Mg\n0.666661 0.333322 0.125000 Mg\n0.667193 0.334385 0.625000 Mg\n0.666661 0.833339 0.125000 Mg\n0.667193 0.832807 0.625000 Mg\n0.332580 0.167420 0.375294 Mg\n0.332580 0.167420 0.874706 Mg\n0.332580 0.665161 0.375294 Mg\n0.332580 0.665161 0.874706 Mg\n0.834839 0.167420 0.375294 Mg\n0.834839 0.167420 0.874706 Mg\n0.833333 0.666667 0.374150 Mg\n0.833333 0.666667 0.875850 Mg\n0.166667 0.333333 0.625000 Cd\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.1204911968454656,
"density_atomic": 0.04445356043760226,
"volume": 359.9261755975335,
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"formula_full": "Li1 Mg14 Cd1",
"formula_reduced": "LiMg14Cd",
"formula_anonymous": "ABC14",
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"updated_at": "2021-11-28T01:34:23.462000Z",
"spacegroup": 187
},
{
"id": "mp-1216212",
"created_at": "2022-09-04T14:39:34.606614Z",
"structure_string": "Y4 Si8\n1.0\n0.000000 0.000000 -4.189199\n-4.499151 -7.877689 0.000000\n-3.609059 7.336374 0.000000\nY Si\n4 8\ndirect\n0.000000 0.958305 0.438303 Y\n0.000000 0.479197 0.881573 Y\n0.000000 0.520232 0.372810 Y\n0.000000 0.985972 0.962112 Y\n0.500000 0.737255 0.983946 Si\n0.500000 0.264372 0.239332 Si\n0.500000 0.001616 0.709632 Si\n0.500000 0.320125 0.997047 Si\n0.500000 0.711962 0.675962 Si\n0.500000 0.026062 0.256416 Si\n0.500000 0.328808 0.572963 Si\n0.500000 0.665995 0.242902 Si\n",
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"formula_full": "Y4 Si8",
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"updated_at": "2021-11-28T01:34:24.507000Z",
"spacegroup": 6
},
{
"id": "mp-1191966",
"created_at": "2022-09-04T14:39:34.577606Z",
"structure_string": "Er6 Re2 B14\n1.0\n1.756587 -7.838949 0.000000\n1.756587 7.838949 0.000000\n0.000000 0.000000 9.287208\nEr Re B\n6 2 14\ndirect\n0.894546 0.105454 0.440484 Er\n0.105454 0.894546 0.559516 Er\n0.894546 0.105454 0.059516 Er\n0.105454 0.894546 0.940484 Er\n0.242261 0.757739 0.250000 Er\n0.757739 0.242261 0.750000 Er\n0.052791 0.947209 0.250000 Re\n0.947209 0.052791 0.750000 Re\n0.727183 0.272817 0.466464 B\n0.272817 0.727183 0.533536 B\n0.727183 0.272817 0.033536 B\n0.272817 0.727183 0.966464 B\n0.632232 0.367768 0.150105 B\n0.367768 0.632232 0.849895 B\n0.632232 0.367768 0.349895 B\n0.367768 0.632232 0.650105 B\n0.520170 0.479830 0.095028 B\n0.479830 0.520170 0.904972 B\n0.520170 0.479830 0.404972 B\n0.479830 0.520170 0.595028 B\n0.455995 0.544005 0.250000 B\n0.544005 0.455995 0.750000 B\n",
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"elements": [
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],
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"density": 9.916011773310153,
"density_atomic": 0.08601615188815474,
"volume": 255.76591741288547,
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"formula_full": "Er6 Re2 B14",
"formula_reduced": "Er3ReB7",
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"updated_at": "2021-11-28T01:34:38.480000Z",
"spacegroup": 63
},
{
"id": "mp-31493",
"created_at": "2022-09-04T14:39:34.577992Z",
"structure_string": "Rb3 Ga9\n1.0\n-3.212773 3.212773 7.600410\n3.212773 -3.212773 7.600410\n3.212773 3.212773 -7.600410\nRb Ga\n3 9\ndirect\n0.000000 0.000000 0.000000 Rb\n0.372089 0.872089 0.500000 Rb\n0.127911 0.627911 0.500000 Rb\n0.500000 0.500000 0.000000 Ga\n0.430727 0.223243 0.207484 Ga\n0.776757 0.984242 0.207484 Ga\n0.776757 0.569273 0.792516 Ga\n0.015758 0.223243 0.792516 Ga\n0.697297 0.391228 0.306068 Ga\n0.608772 0.914840 0.306068 Ga\n0.608772 0.302703 0.693932 Ga\n0.085160 0.391228 0.693932 Ga\n",
"nsites": 12,
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"elements": [
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"Ga"
],
"chemical_system": "Ga-Rb",
"density": 4.677354068018145,
"density_atomic": 0.03824055188177177,
"volume": 313.80300255865484,
"volume_molar": 15.74804876932383,
"formula_full": "Rb3 Ga9",
"formula_reduced": "RbGa3",
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"energy": -32.22014861,
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"spacegroup": 119
},
{
"id": "mp-1147731",
"created_at": "2022-09-04T14:39:34.578747Z",
"structure_string": "In1 Cu3 N3\n1.0\n4.336590 0.000000 0.000000\n0.000000 4.336590 0.000000\n0.000000 0.000000 4.336590\nIn Cu N\n1 3 3\ndirect\n0.500000 0.500000 0.500000 In\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n",
"nsites": 7,
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"elements": [
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"N"
],
"chemical_system": "Cu-In-N",
"density": 7.075040721876402,
"density_atomic": 0.08583273435846958,
"volume": 81.55396717021019,
"volume_molar": 7.016135283363209,
"formula_full": "In1 Cu3 N3",
"formula_reduced": "In(CuN)3",
"formula_anonymous": "AB3C3",
"energy": -36.00418562,
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"spacegroup": 221
},
{
"id": "mp-1203866",
"created_at": "2022-09-04T14:39:36.908051Z",
"structure_string": "Pb32 Cl16 O28\n1.0\n2.912769 13.356158 0.000000\n-2.912769 13.356158 0.000000\n0.000000 4.559039 21.622141\nPb Cl O\n32 16 28\ndirect\n0.790339 0.856877 0.173848 Pb\n0.143123 0.209661 0.326152 Pb\n0.209661 0.143123 0.826152 Pb\n0.856877 0.790339 0.673848 Pb\n0.457013 0.394168 0.147028 Pb\n0.605832 0.542987 0.352972 Pb\n0.542987 0.605832 0.852972 Pb\n0.394168 0.457013 0.647028 Pb\n0.347823 0.297921 0.039195 Pb\n0.702079 0.652177 0.460805 Pb\n0.652177 0.702079 0.960805 Pb\n0.297921 0.347823 0.539195 Pb\n0.890872 0.960762 0.014022 Pb\n0.039238 0.109128 0.485978 Pb\n0.109128 0.039238 0.985978 Pb\n0.960762 0.890872 0.514022 Pb\n0.677786 0.670231 0.204229 Pb\n0.329769 0.322214 0.295771 Pb\n0.322214 0.329769 0.795771 Pb\n0.670231 0.677786 0.704229 Pb\n0.057372 0.090698 0.226255 Pb\n0.909302 0.942628 0.273745 Pb\n0.942628 0.909302 0.773745 Pb\n0.090698 0.057372 0.726255 Pb\n0.170956 0.174748 0.080906 Pb\n0.825252 0.829044 0.419094 Pb\n0.829044 0.825252 0.919094 Pb\n0.174748 0.170956 0.580906 Pb\n0.554637 0.592269 0.112096 Pb\n0.407731 0.445363 0.387904 Pb\n0.445363 0.407731 0.887904 Pb\n0.592269 0.554637 0.612096 Pb\n0.500000 0.500000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.499608 0.500392 0.250000 Cl\n0.500392 0.499608 0.750000 Cl\n0.239874 0.243738 0.189190 Cl\n0.756262 0.760126 0.310810 Cl\n0.760126 0.756262 0.810810 Cl\n0.243738 0.239874 0.689190 Cl\n0.264859 0.251823 0.934668 Cl\n0.748177 0.735141 0.565332 Cl\n0.735141 0.748177 0.065332 Cl\n0.251823 0.264859 0.434668 Cl\n0.004086 0.005843 0.121317 Cl\n0.994157 0.995914 0.378683 Cl\n0.995914 0.994157 0.878683 Cl\n0.005843 0.004086 0.621317 Cl\n0.620441 0.129840 0.093606 O\n0.870160 0.379559 0.406394 O\n0.379559 0.870160 0.906394 O\n0.129840 0.620441 0.593606 O\n0.628846 0.123115 0.223572 O\n0.876885 0.371154 0.276428 O\n0.371154 0.876885 0.776428 O\n0.123115 0.628846 0.723572 O\n0.615004 0.136972 0.963304 O\n0.863028 0.384996 0.536696 O\n0.384996 0.863028 0.036696 O\n0.136972 0.615004 0.463304 O\n0.371055 0.875953 0.165801 O\n0.124047 0.628945 0.334199 O\n0.628945 0.124047 0.834199 O\n0.875953 0.371055 0.665801 O\n0.870378 0.376831 0.147620 O\n0.623169 0.129622 0.352380 O\n0.129622 0.623169 0.852380 O\n0.376831 0.870378 0.647620 O\n0.090309 0.646444 0.999260 O\n0.353556 0.909691 0.500740 O\n0.909691 0.353556 0.000740 O\n0.646444 0.090309 0.499260 O\n0.132629 0.610795 0.186281 O\n0.389205 0.867371 0.313719 O\n0.867371 0.389205 0.813719 O\n0.610795 0.132629 0.686281 O\n",
"nsites": 76,
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],
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"volume": 1682.3497292917132,
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"formula_full": "Pb32 Cl16 O28",
"formula_reduced": "Pb8Cl4O7",
"formula_anonymous": "A4B7C8",
"energy": -397.22248443,
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},
{
"id": "mp-1215788",
"created_at": "2022-09-04T14:39:38.663272Z",
"structure_string": "Zn2 Hg2 Se2 O9\n1.0\n0.137018 0.000000 -4.941713\n0.000000 -6.415785 0.000000\n-8.495844 -3.207893 0.287205\nZn Hg Se O\n2 2 2 9\ndirect\n0.999933 0.495784 0.504356 Zn\n0.999933 0.999860 0.504356 Zn\n0.969209 0.576201 0.847597 Hg\n0.041356 0.424832 0.150335 Hg\n0.479462 0.136892 0.726217 Se\n0.535496 0.865278 0.269445 Se\n0.722439 0.203072 0.593856 O\n0.264837 0.807600 0.384799 O\n0.285443 0.368171 0.696160 O\n0.285443 0.935669 0.696160 O\n0.728388 0.632601 0.303862 O\n0.728388 0.063538 0.303862 O\n0.863178 0.699543 0.600915 O\n0.129928 0.300503 0.398993 O\n0.621569 0.045957 0.908086 O\n",
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"volume": 269.10798773454763,
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"formula_full": "Zn2 Hg2 Se2 O9",
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{
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"structure_string": "La8 Ho8 S24\n1.0\n0.000000 4.019548 0.000000\n0.213374 0.000000 11.104165\n21.217639 0.000000 -4.710201\nLa Ho S\n8 8 24\ndirect\n0.250000 0.697725 0.765616 La\n0.750000 0.302275 0.234384 La\n0.250000 0.092216 0.863520 La\n0.750000 0.907784 0.136480 La\n0.250000 0.308408 0.732238 La\n0.750000 0.691592 0.267762 La\n0.250000 0.199478 0.535992 La\n0.750000 0.800522 0.464008 La\n0.250000 0.447593 0.417078 Ho\n0.750000 0.552407 0.582922 Ho\n0.250000 0.029245 0.351072 Ho\n0.750000 0.970755 0.648928 Ho\n0.250000 0.179326 0.046927 Ho\n0.750000 0.820674 0.953073 Ho\n0.250000 0.523161 0.088081 Ho\n0.750000 0.476839 0.911919 Ho\n0.250000 0.913717 0.036686 S\n0.750000 0.086283 0.963314 S\n0.250000 0.794686 0.366013 S\n0.750000 0.205314 0.633987 S\n0.250000 0.254410 0.324306 S\n0.750000 0.745590 0.675694 S\n0.250000 0.364590 0.963768 S\n0.750000 0.635410 0.036232 S\n0.250000 0.494268 0.221071 S\n0.750000 0.505732 0.778929 S\n0.250000 0.747793 0.173865 S\n0.750000 0.252207 0.826135 S\n0.250000 0.123939 0.163832 S\n0.750000 0.876061 0.836168 S\n0.250000 0.644760 0.514389 S\n0.750000 0.355240 0.485611 S\n0.250000 0.942313 0.556226 S\n0.750000 0.057687 0.443774 S\n0.250000 0.037418 0.728598 S\n0.750000 0.962582 0.271402 S\n0.250000 0.452735 0.633432 S\n0.750000 0.547265 0.366568 S\n0.250000 0.657674 0.901341 S\n0.750000 0.342326 0.098659 S\n",
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}