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{
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"results": [
{
"id": "mp-631308",
"created_at": "2022-09-04T14:41:06.251525Z",
"structure_string": "Sn1 Ir1 Se2\n1.0\n0.000000 3.373753 3.373753\n3.373753 0.000000 3.373753\n3.373753 3.373753 0.000000\nSn Ir Se\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Sn\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Se\n0.250000 0.250000 0.250000 Se\n",
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{
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.077811 0.000000 0.000000\n1.603618 5.631250 0.000000\n1.628263 0.949548 7.407715\nLi Mn Co O\n7 2 3 12\ndirect\n0.501151 0.828999 0.165645 Li\n0.503965 0.342006 0.162628 Li\n0.494030 0.507035 0.498644 Li\n0.499309 0.998950 0.497538 Li\n0.502240 0.164238 0.837663 Li\n0.500314 0.659683 0.839763 Li\n0.998684 0.501887 0.999447 Li\n0.001192 0.997033 0.998079 Mn\n0.001096 0.824698 0.668917 Mn\n0.992740 0.663214 0.326056 Co\n0.006986 0.174102 0.324558 Co\n0.001263 0.332980 0.667583 Co\n0.225415 0.157750 0.091043 O\n0.231220 0.690351 0.084687 O\n0.219240 0.835339 0.426403 O\n0.225352 0.340979 0.428515 O\n0.220256 0.511648 0.738429 O\n0.233784 0.980096 0.760782 O\n0.760803 0.502439 0.263254 O\n0.766115 0.002676 0.234149 O\n0.791597 0.150233 0.584084 O\n0.761427 0.682842 0.587421 O\n0.778202 0.841380 0.907644 O\n0.783617 0.309443 0.907068 O\n",
"nsites": 24,
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"elements": [
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"formula_full": "Li7 Mn2 Co3 O12",
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"updated_at": "2021-11-28T01:35:13.096000Z",
"spacegroup": 1
},
{
"id": "mp-12466",
"created_at": "2022-09-04T14:41:06.262474Z",
"structure_string": "Fe2 Pd4 Se4\n1.0\n-2.549687 2.975077 5.354706\n2.549687 -2.975077 5.354706\n2.549687 2.975077 -5.354706\nFe Pd Se\n2 4 4\ndirect\n0.000000 0.750000 0.750000 Fe\n0.000000 0.250000 0.250000 Fe\n0.268711 0.888690 0.380021 Pd\n0.731289 0.111310 0.619979 Pd\n0.491331 0.611310 0.880021 Pd\n0.508669 0.388690 0.119979 Pd\n0.942124 0.643935 0.298189 Se\n0.057876 0.356065 0.701811 Se\n0.345746 0.143935 0.201811 Se\n0.654254 0.856065 0.798189 Se\n",
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"density": 8.720157560060738,
"density_atomic": 0.06154875856379043,
"volume": 162.47281396643913,
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"formula_full": "Fe2 Pd4 Se4",
"formula_reduced": "Fe(PdSe)2",
"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:35:10.550000Z",
"spacegroup": 72
},
{
"id": "mp-756372",
"created_at": "2022-09-04T14:41:06.265112Z",
"structure_string": "Rb8 Mg4 O8\n1.0\n5.636481 0.000000 0.000000\n0.000000 6.528313 0.000000\n0.000000 0.000000 10.931766\nRb Mg O\n8 4 8\ndirect\n0.561714 0.362265 0.155567 Rb\n0.061714 0.637735 0.155567 Rb\n0.061714 0.137735 0.344433 Rb\n0.561714 0.862265 0.344433 Rb\n0.438286 0.137735 0.655567 Rb\n0.938286 0.862265 0.655567 Rb\n0.938286 0.362265 0.844433 Rb\n0.438286 0.637735 0.844433 Rb\n0.250000 0.012757 0.000000 Mg\n0.750000 0.987243 0.000000 Mg\n0.750000 0.487243 0.500000 Mg\n0.250000 0.512757 0.500000 Mg\n0.994255 0.165546 0.090670 O\n0.494255 0.834454 0.090670 O\n0.494255 0.334454 0.409330 O\n0.994255 0.665546 0.409330 O\n0.005745 0.334454 0.590670 O\n0.505745 0.665546 0.590670 O\n0.505745 0.165546 0.909330 O\n0.005745 0.834454 0.909330 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.7522639423530415,
"density_atomic": 0.049719946535089134,
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"formula_full": "Rb8 Mg4 O8",
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"spacegroup": 60
},
{
"id": "mp-1073820",
"created_at": "2022-09-04T14:41:06.265933Z",
"structure_string": "Mg12 Si12\n1.0\n-5.247451 0.000000 0.000000\n1.247336 5.927154 0.000000\n-0.047269 -0.336479 -14.343290\nMg Si\n12 12\ndirect\n0.888608 0.317892 0.113625 Mg\n0.269148 0.708738 0.419837 Mg\n0.600335 0.590648 0.755108 Mg\n0.932759 0.825695 0.088188 Mg\n0.211263 0.200746 0.447972 Mg\n0.535154 0.080724 0.781012 Mg\n0.464846 0.919276 0.218988 Mg\n0.788737 0.799254 0.552028 Mg\n0.111392 0.682108 0.886375 Mg\n0.399665 0.409352 0.244892 Mg\n0.730852 0.291262 0.580163 Mg\n0.067241 0.174305 0.911812 Mg\n0.372855 0.633030 0.063194 Si\n0.694336 0.069785 0.398032 Si\n0.017635 0.971923 0.729507 Si\n0.367225 0.207258 0.068150 Si\n0.712858 0.484064 0.401950 Si\n0.041182 0.382951 0.735240 Si\n0.982365 0.028077 0.270493 Si\n0.305664 0.930215 0.601968 Si\n0.627145 0.366970 0.936806 Si\n0.958818 0.617049 0.264760 Si\n0.287142 0.515936 0.598050 Si\n0.632775 0.792742 0.931850 Si\n",
"nsites": 24,
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"elements": [
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"volume": 446.1114627061772,
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"formula_full": "Mg12 Si12",
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"energy": -82.57683944,
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"updated_at": "2021-11-28T01:34:58.054000Z",
"spacegroup": 2
},
{
"id": "mp-1214094",
"created_at": "2022-09-04T14:41:06.267331Z",
"structure_string": "Ce6 Co16 Si2\n1.0\n2.527530 -4.377810 0.000000\n2.527530 4.377810 0.000000\n0.000000 0.000000 15.402118\nCe Co Si\n6 16 2\ndirect\n0.333333 0.666667 0.548456 Ce\n0.666667 0.333333 0.451544 Ce\n0.666667 0.333333 0.048456 Ce\n0.333333 0.666667 0.951544 Ce\n0.333333 0.666667 0.750000 Ce\n0.666667 0.333333 0.250000 Ce\n0.167128 0.334257 0.125607 Co\n0.832872 0.665743 0.874393 Co\n0.665743 0.832872 0.125607 Co\n0.832872 0.665743 0.625607 Co\n0.334257 0.167128 0.874393 Co\n0.167128 0.334257 0.374393 Co\n0.167128 0.832872 0.125607 Co\n0.334257 0.167128 0.625607 Co\n0.832872 0.167128 0.874393 Co\n0.665743 0.832872 0.374393 Co\n0.832872 0.167128 0.625607 Co\n0.167128 0.832872 0.374393 Co\n0.000000 0.000000 0.250000 Co\n0.000000 0.000000 0.750000 Co\n0.333333 0.666667 0.250000 Co\n0.666667 0.333333 0.750000 Co\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Co",
"Si"
],
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"density": 8.963045440460945,
"density_atomic": 0.07041214452296783,
"volume": 340.85029170175903,
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"formula_full": "Ce6 Co16 Si2",
"formula_reduced": "Ce3Co8Si",
"formula_anonymous": "AB3C8",
"energy": -166.98475143000002,
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"updated_at": "2021-11-28T01:35:14.563000Z",
"spacegroup": 194
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{
"id": "mp-557940",
"created_at": "2022-09-04T14:41:06.274070Z",
"structure_string": "K4 Nd4 C8 O24\n1.0\n6.553262 0.000000 0.000000\n0.000000 8.687161 0.000000\n0.000000 0.000000 9.833394\nK Nd C O\n4 4 8 24\ndirect\n0.466194 0.692620 0.241347 K\n0.466194 0.692620 0.758653 K\n0.533806 0.192620 0.258653 K\n0.533806 0.192620 0.741347 K\n0.967603 0.951864 0.000000 Nd\n0.033999 0.454111 0.000000 Nd\n0.032397 0.451864 0.500000 Nd\n0.966001 0.954111 0.500000 Nd\n0.967061 0.759658 0.750209 C\n0.032939 0.259658 0.749791 C\n0.475229 0.443866 0.500000 C\n0.032939 0.259658 0.250209 C\n0.409041 0.956456 0.500000 C\n0.967061 0.759658 0.249791 C\n0.590959 0.456456 0.000000 C\n0.524771 0.943866 0.000000 C\n0.394266 0.467808 0.000000 O\n0.369030 0.316918 0.500000 O\n0.328438 0.940244 0.000000 O\n0.025036 0.193499 0.133096 O\n0.038021 0.701416 0.861768 O\n0.889298 0.898207 0.754396 O\n0.974964 0.693499 0.366904 O\n0.605734 0.967808 0.500000 O\n0.693023 0.451905 0.886246 O\n0.110702 0.398207 0.745604 O\n0.961979 0.201416 0.638232 O\n0.630970 0.816918 0.000000 O\n0.110702 0.398207 0.254396 O\n0.961979 0.201416 0.361768 O\n0.624134 0.074323 0.000000 O\n0.889298 0.898207 0.245604 O\n0.693023 0.451905 0.113754 O\n0.974964 0.693499 0.633096 O\n0.375866 0.574323 0.500000 O\n0.306977 0.951905 0.386246 O\n0.038021 0.701416 0.138232 O\n0.025036 0.193499 0.866904 O\n0.306977 0.951905 0.613754 O\n0.671562 0.440244 0.500000 O\n",
"nsites": 40,
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"volume": 559.8076673876419,
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"formula_full": "K4 Nd4 C8 O24",
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"spacegroup": 31
},
{
"id": "mp-10470",
"created_at": "2022-09-04T14:41:06.275109Z",
"structure_string": "Nb4 Si4 Rh4\n1.0\n3.777471 0.000000 0.000000\n0.000000 6.453420 0.000000\n0.000000 0.000000 7.367939\nNb Si Rh\n4 4 4\ndirect\n0.750000 0.474505 0.326574 Nb\n0.250000 0.025495 0.826574 Nb\n0.750000 0.974505 0.173426 Nb\n0.250000 0.525495 0.673426 Nb\n0.250000 0.268735 0.124589 Si\n0.250000 0.768735 0.375411 Si\n0.750000 0.731265 0.875411 Si\n0.750000 0.231265 0.624589 Si\n0.250000 0.645258 0.062547 Rh\n0.250000 0.145258 0.437453 Rh\n0.750000 0.854742 0.562547 Rh\n0.750000 0.354742 0.937453 Rh\n",
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"Rh"
],
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"volume": 179.61272061122082,
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"formula_full": "Nb4 Si4 Rh4",
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{
"id": "mp-754802",
"created_at": "2022-09-04T14:41:06.275482Z",
"structure_string": "Li5 Fe4 O8\n1.0\n5.263909 -3.031974 0.000000\n5.263909 3.031974 0.000000\n3.517514 0.000000 4.952646\nLi Fe O\n5 4 8\ndirect\n0.965499 0.553384 0.965499 Li\n0.553384 0.965499 0.965499 Li\n0.124694 0.124694 0.124694 Li\n0.965499 0.965499 0.553384 Li\n0.491418 0.491418 0.491418 Li\n0.977694 0.977694 0.977694 Fe\n0.490335 0.490335 0.990621 Fe\n0.490335 0.990621 0.490335 Fe\n0.990621 0.490335 0.490335 Fe\n0.248317 0.248317 0.248317 O\n0.730088 0.233722 0.233722 O\n0.233722 0.730088 0.233722 O\n0.233722 0.233722 0.730088 O\n0.737260 0.737260 0.259550 O\n0.737260 0.259550 0.737260 O\n0.259550 0.737260 0.737260 O\n0.734294 0.734294 0.734294 O\n",
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"volume": 158.0888092474413,
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"formula_full": "Li5 Fe4 O8",
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},
{
"id": "mp-1661621",
"created_at": "2022-09-04T14:41:06.280202Z",
"structure_string": "Li4 Ti2 Co6 O16\n1.0\n5.768695 -0.021524 -0.060320\n2.865556 4.981571 0.014812\n-0.097397 0.083611 9.364883\nLi Ti Co O\n4 2 6 16\ndirect\n0.674031 0.664385 0.889287 Li\n0.326908 0.334821 0.399368 Li\n0.004943 0.999641 0.995000 Li\n0.995227 0.001121 0.495812 Li\n0.643547 0.682547 0.500071 Ti\n0.332498 0.334411 0.993483 Ti\n0.345200 0.822749 0.216220 Co\n0.169470 0.659911 0.715165 Co\n0.168695 0.170839 0.714331 Co\n0.840795 0.340727 0.219031 Co\n0.658236 0.171229 0.714985 Co\n0.828814 0.832277 0.212109 Co\n0.325955 0.836373 0.601724 O\n0.189442 0.657674 0.091210 O\n0.505039 0.529292 0.339919 O\n0.489244 0.473346 0.831864 O\n0.647803 0.685590 0.109234 O\n0.330452 0.336039 0.611895 O\n0.020170 0.978488 0.304065 O\n0.000166 0.999258 0.805944 O\n0.825136 0.330994 0.598851 O\n0.678144 0.160518 0.097425 O\n0.500191 0.962837 0.344773 O\n0.046007 0.474987 0.836097 O\n0.958700 0.523762 0.340259 O\n0.487209 0.038017 0.831366 O\n0.182766 0.155685 0.097328 O\n0.824911 0.842781 0.601022 O\n",
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"formula_full": "Li4 Ti2 Co6 O16",
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},
{
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"structure_string": "Ba5 Ga5 Pb1\n1.0\n3.068676 -5.315102 0.000000\n3.068676 5.315102 0.000000\n0.000000 0.000000 10.887344\nBa Ga Pb\n5 5 1\ndirect\n0.666667 0.333333 0.832493 Ba\n0.333333 0.666667 0.705540 Ba\n0.333333 0.666667 0.294460 Ba\n0.666667 0.333333 0.167507 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.173221 Ga\n0.183242 0.816758 0.000000 Ga\n0.183242 0.366484 0.000000 Ga\n0.000000 0.000000 0.826779 Ga\n0.633516 0.816758 0.000000 Ga\n0.666667 0.333333 0.500000 Pb\n",
"nsites": 11,
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"elements": [
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"Ga",
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],
"chemical_system": "Ba-Ga-Pb",
"density": 5.809161319310882,
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"volume": 355.152258629635,
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"formula_full": "Ba5 Ga5 Pb1",
"formula_reduced": "Ba5Ga5Pb",
"formula_anonymous": "AB5C5",
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{
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"structure_string": "Li2 Ni4 P10 O32\n1.0\n18.462403 0.000000 -0.361424\n0.000000 6.812889 0.000000\n0.014480 0.000000 5.036443\nLi Ni P O\n2 4 10 32\ndirect\n0.968143 0.644185 0.735719 Li\n0.468143 0.355815 0.735719 Li\n0.092915 0.814220 0.261091 Ni\n0.592915 0.185780 0.261091 Ni\n0.406540 0.819938 0.738535 Ni\n0.906540 0.180062 0.738535 Ni\n0.128027 0.536930 0.743802 P\n0.249998 0.752795 0.005634 P\n0.628027 0.463070 0.743802 P\n0.418699 0.126058 0.227560 P\n0.581323 0.873321 0.773889 P\n0.081323 0.126679 0.773889 P\n0.371768 0.532735 0.251015 P\n0.749998 0.247205 0.005634 P\n0.918699 0.873942 0.227560 P\n0.871768 0.467265 0.251015 P\n0.290187 0.605246 0.209302 O\n0.571579 0.940596 0.061521 O\n0.511481 0.787640 0.656767 O\n0.117009 0.974662 0.600572 O\n0.303861 0.865131 0.845664 O\n0.883241 0.036209 0.384654 O\n0.112758 0.562701 0.449599 O\n0.011481 0.212360 0.656767 O\n0.358770 0.302671 0.208107 O\n0.612758 0.437299 0.449599 O\n0.617009 0.025338 0.600572 O\n0.432646 0.082150 0.933861 O\n0.572687 0.368811 0.922920 O\n0.071579 0.059404 0.061521 O\n0.858770 0.697329 0.208107 O\n0.422206 0.613864 0.046079 O\n0.638396 0.691929 0.798990 O\n0.195846 0.867105 0.160266 O\n0.932646 0.917850 0.933861 O\n0.709185 0.398209 0.809346 O\n0.383241 0.963791 0.384654 O\n0.072687 0.631189 0.922920 O\n0.695846 0.132895 0.160266 O\n0.393126 0.556928 0.541471 O\n0.485612 0.211324 0.373656 O\n0.985612 0.788675 0.373656 O\n0.893126 0.443072 0.541471 O\n0.790187 0.394754 0.209302 O\n0.922206 0.386136 0.046079 O\n0.803861 0.134869 0.845664 O\n0.209185 0.601791 0.809346 O\n0.138396 0.308071 0.798990 O\n",
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],
"chemical_system": "Li-Ni-O-P",
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"formula_full": "Li2 Ni4 P10 O32",
"formula_reduced": "LiNi2P5O16",
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"energy": -348.68177008000004,
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"updated_at": "2021-11-28T01:35:08.993000Z",
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}
]
}