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{
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{
"id": "mp-1047971",
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"structure_string": "Ba4 Ca4 Ni4 F28\n1.0\n10.594768 0.000000 0.000000\n0.000000 5.699647 0.000000\n0.000000 0.306738 9.919482\nBa Ca Ni F\n4 4 4 28\ndirect\n0.333325 0.737874 0.507231 Ba\n0.833325 0.262126 0.992769 Ba\n0.666675 0.262126 0.492769 Ba\n0.166675 0.737874 0.007231 Ba\n0.407999 0.291606 0.822075 Ca\n0.907999 0.708394 0.677925 Ca\n0.092001 0.291606 0.322075 Ca\n0.592001 0.708394 0.177925 Ca\n0.622285 0.808740 0.807625 Ni\n0.377715 0.191260 0.192375 Ni\n0.877715 0.808740 0.307625 Ni\n0.122285 0.191260 0.692375 Ni\n0.421123 0.906615 0.108216 F\n0.032420 0.656953 0.367651 F\n0.702352 0.537498 0.737345 F\n0.297648 0.462502 0.262655 F\n0.456378 0.092927 0.353555 F\n0.798938 0.720456 0.476606 F\n0.773284 0.991485 0.747647 F\n0.956378 0.907073 0.146445 F\n0.467580 0.656953 0.867651 F\n0.202352 0.462502 0.762655 F\n0.078877 0.906615 0.608216 F\n0.578877 0.093385 0.891784 F\n0.273284 0.008515 0.752353 F\n0.957134 0.613806 0.885170 F\n0.543622 0.907073 0.646445 F\n0.043622 0.092927 0.853555 F\n0.226716 0.008515 0.252353 F\n0.921123 0.093385 0.391784 F\n0.457134 0.386194 0.614830 F\n0.967580 0.343047 0.632349 F\n0.042866 0.386194 0.114830 F\n0.726716 0.991485 0.247647 F\n0.542866 0.613806 0.385170 F\n0.298938 0.279544 0.023394 F\n0.201062 0.279544 0.523394 F\n0.701062 0.720456 0.976606 F\n0.532420 0.343047 0.132349 F\n0.797648 0.537498 0.237345 F\n",
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},
{
"id": "mp-1213055",
"created_at": "2022-09-04T14:42:04.423427Z",
"structure_string": "Cu1 Pb1 F6\n1.0\n5.338265 -0.013948 0.018590\n2.482407 4.127163 2.436694\n0.001692 0.083163 5.647632\nCu Pb F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Pb\n0.126198 0.108158 0.238595 F\n0.873802 0.891842 0.761405 F\n0.234366 0.120453 0.763063 F\n0.765634 0.879547 0.236937 F\n0.378525 0.485054 0.258005 F\n0.621475 0.514946 0.741995 F\n",
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"elements": [
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],
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"density": 5.171132512688882,
"density_atomic": 0.0647535015386174,
"volume": 123.54544248435731,
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"formula_full": "Cu1 Pb1 F6",
"formula_reduced": "CuPbF6",
"formula_anonymous": "ABC6",
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"spacegroup": 2
},
{
"id": "mp-2768",
"created_at": "2022-09-04T14:42:51.707755Z",
"structure_string": "Ba4 As2\n1.0\n-2.553519 2.553519 9.028906\n2.553519 -2.553519 9.028906\n2.553519 2.553519 -9.028906\nBa As\n4 2\ndirect\n0.315932 0.315932 0.000000 Ba\n0.684068 0.684068 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.132249 0.132249 0.000000 As\n0.867751 0.867751 0.000000 As\n",
"nsites": 6,
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"formula_full": "Ba4 As2",
"formula_reduced": "Ba2As",
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"energy": -22.01053921,
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"updated_at": "2021-11-28T01:35:52.672000Z",
"spacegroup": 139
},
{
"id": "mp-1222427",
"created_at": "2022-09-04T14:42:04.356897Z",
"structure_string": "Lu2 Fe4 Si9\n1.0\n1.964176 -3.402052 0.000000\n1.964176 3.402052 0.000000\n0.000000 0.000000 15.856992\nLu Fe Si\n2 4 9\ndirect\n0.333333 0.666667 0.240751 Lu\n0.666667 0.333333 0.759249 Lu\n0.333333 0.666667 0.590808 Fe\n0.666667 0.333333 0.409192 Fe\n0.666667 0.333333 0.103426 Fe\n0.333333 0.666667 0.896574 Fe\n0.333333 0.666667 0.434228 Si\n0.666667 0.333333 0.565772 Si\n0.666667 0.333333 0.956672 Si\n0.333333 0.666667 0.043328 Si\n0.000000 0.000000 0.652643 Si\n0.000000 0.000000 0.347357 Si\n0.000000 0.000000 0.129507 Si\n0.000000 0.000000 0.870493 Si\n0.000000 0.000000 0.500000 Si\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Fe-Lu-Si",
"density": 6.472929767109449,
"density_atomic": 0.07078139352849575,
"volume": 211.92010007490427,
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"formula_full": "Lu2 Fe4 Si9",
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"energy": -95.92313045,
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"updated_at": "2021-11-28T01:35:39.137000Z",
"spacegroup": 164
},
{
"id": "mp-1196332",
"created_at": "2022-09-04T14:42:04.360893Z",
"structure_string": "Fe8 H40 S8 O44\n1.0\n9.629132 0.000000 0.000000\n0.000000 9.629132 0.000000\n0.000000 0.000000 10.533815\nFe H S O\n8 40 8 44\ndirect\n0.633768 0.333230 0.476239 Fe\n0.366232 0.666770 0.976239 Fe\n0.833230 0.866232 0.226239 Fe\n0.166770 0.133768 0.726239 Fe\n0.666770 0.366232 0.023761 Fe\n0.333230 0.633768 0.523761 Fe\n0.866232 0.833230 0.773761 Fe\n0.133768 0.166770 0.273761 Fe\n0.480912 0.135523 0.604849 H\n0.519088 0.864477 0.104849 H\n0.635523 0.019088 0.354849 H\n0.364477 0.980912 0.854849 H\n0.864477 0.519088 0.895151 H\n0.135523 0.480912 0.395151 H\n0.019088 0.635523 0.645151 H\n0.980912 0.364477 0.145151 H\n0.642167 0.102618 0.629414 H\n0.357833 0.897382 0.129414 H\n0.602618 0.857833 0.379414 H\n0.397382 0.142167 0.879414 H\n0.897382 0.357833 0.870586 H\n0.102618 0.642167 0.370586 H\n0.857833 0.602618 0.620586 H\n0.142167 0.397382 0.120586 H\n0.729024 0.444850 0.714547 H\n0.270976 0.555150 0.214547 H\n0.944850 0.770976 0.464547 H\n0.055150 0.229024 0.964547 H\n0.555150 0.270976 0.785453 H\n0.444850 0.729024 0.285453 H\n0.770976 0.944850 0.535453 H\n0.229024 0.055150 0.035453 H\n0.878128 0.045831 0.606605 H\n0.121872 0.954169 0.106605 H\n0.545831 0.621872 0.356605 H\n0.454169 0.378128 0.856605 H\n0.954169 0.121872 0.893395 H\n0.045831 0.878128 0.393395 H\n0.621872 0.545831 0.643395 H\n0.378128 0.454169 0.143395 H\n0.868679 0.143094 0.325845 H\n0.131321 0.856906 0.825845 H\n0.643094 0.631321 0.075845 H\n0.356906 0.368679 0.575845 H\n0.856906 0.131321 0.174155 H\n0.143094 0.868679 0.674155 H\n0.631321 0.643094 0.924155 H\n0.368679 0.356906 0.424155 H\n0.962189 0.295509 0.524454 S\n0.037811 0.704491 0.024454 S\n0.795509 0.537811 0.274454 S\n0.204491 0.462189 0.774454 S\n0.704491 0.037811 0.975546 S\n0.295509 0.962189 0.475546 S\n0.537811 0.795509 0.725546 S\n0.462189 0.204491 0.225546 S\n0.572602 0.187376 0.330280 O\n0.427398 0.812624 0.830280 O\n0.687376 0.927398 0.080280 O\n0.312624 0.072602 0.580280 O\n0.812624 0.427398 0.169720 O\n0.187376 0.572602 0.669720 O\n0.927398 0.687376 0.919720 O\n0.072602 0.312624 0.419720 O\n0.831026 0.241283 0.453815 O\n0.168974 0.758717 0.953815 O\n0.741283 0.668974 0.203815 O\n0.258717 0.331026 0.703815 O\n0.758717 0.168974 0.046185 O\n0.241283 0.831026 0.546185 O\n0.668974 0.741283 0.796185 O\n0.331026 0.258717 0.296185 O\n0.663868 0.497053 0.351965 O\n0.336132 0.502947 0.851965 O\n0.997053 0.836132 0.101965 O\n0.002947 0.163868 0.601965 O\n0.502947 0.336132 0.148035 O\n0.497053 0.663868 0.648035 O\n0.836132 0.997053 0.898035 O\n0.163868 0.002947 0.398035 O\n0.573892 0.179108 0.623742 O\n0.426108 0.820892 0.123742 O\n0.679108 0.926108 0.373742 O\n0.320892 0.073892 0.873742 O\n0.820892 0.426108 0.876258 O\n0.179108 0.573892 0.376258 O\n0.926108 0.679108 0.626258 O\n0.073892 0.320892 0.126258 O\n0.698261 0.475586 0.629686 O\n0.301739 0.524414 0.129686 O\n0.975586 0.801739 0.379686 O\n0.024414 0.198261 0.879686 O\n0.524414 0.301739 0.870314 O\n0.475586 0.698261 0.370314 O\n0.801739 0.975586 0.620314 O\n0.198261 0.024414 0.120314 O\n0.907884 0.092116 0.250000 O\n0.092116 0.907884 0.750000 O\n0.592116 0.592116 0.000000 O\n0.407884 0.407884 0.500000 O\n",
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"volume": 976.69725526158,
"volume_molar": 5.881808351090886,
"formula_full": "Fe8 H40 S8 O44",
"formula_reduced": "Fe2H10S2O11",
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{
"id": "mp-1180297",
"created_at": "2022-09-04T14:42:04.364771Z",
"structure_string": "Na1 V2 P2 O14\n1.0\n6.265583 -0.017408 -0.315190\n-0.069506 6.106490 -1.519966\n-0.051732 0.430339 7.153912\nNa V P O\n1 2 2 14\ndirect\n0.749332 0.107213 0.656256 Na\n0.412865 0.108675 0.119517 V\n0.914235 0.634297 0.248590 V\n0.910126 0.119133 0.171535 P\n0.407431 0.625092 0.166911 P\n0.450670 0.151894 0.349974 O\n0.903373 0.582578 0.021979 O\n0.391849 0.397665 0.047391 O\n0.711964 0.100534 0.030436 O\n0.410250 0.790205 0.034328 O\n0.103062 0.080754 0.050134 O\n0.216429 0.666834 0.303192 O\n0.616305 0.648781 0.301386 O\n0.921954 0.348083 0.305403 O\n0.900987 0.956442 0.313106 O\n0.334160 0.103444 0.709441 O\n0.868316 0.707362 0.636311 O\n0.191925 0.230953 0.684827 O\n0.745568 0.567262 0.670782 O\n",
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{
"id": "mp-769516",
"created_at": "2022-09-04T14:42:04.366941Z",
"structure_string": "Na8 Ni4 P4 C4 O28\n1.0\n6.523187 0.000000 0.000000\n0.000000 10.250182 0.000000\n0.000000 5.022770 9.088869\nNa Ni P C O\n8 4 4 4 28\ndirect\n0.732448 0.736188 0.258426 Na\n0.266237 0.736080 0.257009 Na\n0.230961 0.268471 0.238341 Na\n0.002832 0.088877 0.062069 Na\n0.997168 0.088877 0.562069 Na\n0.267552 0.736188 0.758426 Na\n0.733763 0.736080 0.757009 Na\n0.769039 0.268471 0.738341 Na\n0.000189 0.652608 0.061979 Ni\n0.497833 0.344922 0.438402 Ni\n0.999811 0.652608 0.561979 Ni\n0.502167 0.344922 0.938402 Ni\n0.502150 0.573801 0.073219 P\n0.999300 0.422436 0.431232 P\n0.497850 0.573801 0.573219 P\n0.000700 0.422436 0.931232 P\n0.502322 0.068372 0.108723 C\n0.497678 0.068372 0.608723 C\n0.004337 0.929314 0.390552 C\n0.995663 0.929314 0.890552 C\n0.000064 0.867882 0.034303 O\n0.313482 0.673110 0.058146 O\n0.689863 0.673003 0.058613 O\n0.995839 0.570081 0.284498 O\n0.497587 0.539566 0.441693 O\n0.001188 0.462985 0.058513 O\n0.497930 0.427637 0.219954 O\n0.185778 0.324053 0.440905 O\n0.810426 0.320528 0.457947 O\n0.494872 0.168377 0.152626 O\n0.505128 0.168377 0.652626 O\n0.489042 0.126881 0.466421 O\n0.012893 0.069055 0.309047 O\n0.987107 0.069055 0.809047 O\n0.500349 0.930132 0.195683 O\n0.499651 0.930132 0.695683 O\n0.999936 0.867882 0.534303 O\n0.999589 0.835965 0.338571 O\n0.000411 0.835965 0.838571 O\n0.310137 0.673003 0.558613 O\n0.686518 0.673110 0.558146 O\n0.004161 0.570081 0.784498 O\n0.502413 0.539566 0.941693 O\n0.998812 0.462985 0.558513 O\n0.502070 0.427637 0.719954 O\n0.814222 0.324053 0.940905 O\n0.189574 0.320528 0.957947 O\n0.510958 0.126881 0.966421 O\n",
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{
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