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{
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"results": [
{
"id": "mp-1222420",
"created_at": "2022-09-04T14:40:15.572200Z",
"structure_string": "Li1 Fe4 P4 O16\n1.0\n-2.670736 4.032582 6.389025\n2.670736 -4.032582 6.389025\n2.670737 4.032582 -6.389025\nLi Fe P O\n1 4 4 16\ndirect\n0.325934 0.000000 0.325934 Li\n0.128601 0.130416 0.998186 Fe\n0.622786 0.622864 0.999921 Fe\n0.377057 0.377136 0.999921 Fe\n0.867770 0.869584 0.998186 Fe\n0.151861 0.500000 0.651861 P\n0.659423 0.000000 0.659423 P\n0.095706 0.747869 0.347837 P\n0.599968 0.252131 0.347837 P\n0.356736 0.598571 0.758165 O\n0.863170 0.098905 0.764265 O\n0.890388 0.651865 0.238523 O\n0.394611 0.148841 0.245769 O\n0.159594 0.401429 0.758165 O\n0.665360 0.901095 0.764265 O\n0.096928 0.851159 0.245769 O\n0.586659 0.348135 0.238523 O\n0.041581 0.254235 0.295816 O\n0.535416 0.770696 0.306111 O\n0.210232 0.508651 0.223147 O\n0.714496 0.012916 0.223147 O\n0.210232 0.987084 0.701581 O\n0.714496 0.491349 0.701581 O\n0.041581 0.745765 0.787346 O\n0.535416 0.229304 0.764720 O\n",
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{
"id": "mp-1225988",
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"structure_string": "K8 In18 Si28\n1.0\n7.927187 -7.953550 0.000000\n7.927187 7.953550 0.000000\n0.000000 0.000000 10.999892\nK In Si\n8 18 28\ndirect\n0.752237 0.499849 0.250000 K\n0.499849 0.752237 0.750000 K\n0.000280 0.000280 0.500000 K\n0.247873 0.499965 0.250000 K\n0.499965 0.247873 0.750000 K\n0.000280 0.000280 0.000000 K\n0.499735 0.000288 0.250000 K\n0.000288 0.499735 0.750000 K\n0.673130 0.821853 0.425765 In\n0.324101 0.179785 0.074267 In\n0.324101 0.179785 0.425733 In\n0.673130 0.821853 0.074235 In\n0.673179 0.180226 0.074819 In\n0.325046 0.822372 0.426378 In\n0.325046 0.822372 0.073622 In\n0.673179 0.180226 0.425181 In\n0.821853 0.673130 0.925765 In\n0.179785 0.324101 0.574267 In\n0.179785 0.324101 0.925733 In\n0.821853 0.673130 0.574235 In\n0.180226 0.673179 0.574819 In\n0.822372 0.325046 0.926378 In\n0.822372 0.325046 0.573622 In\n0.180226 0.673179 0.925181 In\n0.750522 0.000132 0.750000 In\n0.000132 0.750522 0.250000 In\n0.498142 0.669324 0.359735 Si\n0.595163 0.001513 0.565536 Si\n0.817230 0.903905 0.250000 Si\n0.498683 0.330821 0.140807 Si\n0.384124 0.002032 0.925401 Si\n0.174160 0.116437 0.250000 Si\n0.498683 0.330821 0.359193 Si\n0.384124 0.002032 0.574599 Si\n0.498142 0.669324 0.140265 Si\n0.595163 0.001513 0.934464 Si\n0.825232 0.116634 0.250000 Si\n0.183054 0.904495 0.250000 Si\n0.669324 0.498142 0.859735 Si\n0.001513 0.595163 0.065536 Si\n0.903905 0.817230 0.750000 Si\n0.330821 0.498683 0.640807 Si\n0.002032 0.384124 0.425401 Si\n0.116437 0.174160 0.750000 Si\n0.330821 0.498683 0.859193 Si\n0.002032 0.384124 0.074599 Si\n0.669324 0.498142 0.640265 Si\n0.001513 0.595163 0.434464 Si\n0.116634 0.825232 0.750000 Si\n0.904495 0.183054 0.750000 Si\n0.499536 0.499536 0.500000 Si\n0.249415 0.000213 0.750000 Si\n0.000213 0.249415 0.250000 Si\n0.499536 0.499536 0.000000 Si\n",
"nsites": 54,
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"elements": [
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],
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"density": 3.790079836374589,
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"volume": 1387.0705009606165,
"volume_molar": 15.468766297830644,
"formula_full": "K8 In18 Si28",
"formula_reduced": "K4In9Si14",
"formula_anonymous": "A4B9C14",
"energy": -203.11467365,
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"spacegroup": 40
},
{
"id": "mp-773102",
"created_at": "2022-09-04T14:40:15.580463Z",
"structure_string": "Ce4 Y1 O9\n1.0\n-1.910754 2.762428 9.777680\n1.910754 -2.762428 9.777680\n1.910754 2.762428 -9.777680\nCe Y O\n4 1 9\ndirect\n0.202308 0.198612 0.003696 Ce\n0.405352 0.394259 0.011093 Ce\n0.616834 0.605741 0.011093 Ce\n0.805083 0.801388 0.003696 Ce\n0.951206 0.000000 0.951206 Y\n0.060572 0.303484 0.757088 O\n0.169520 0.917256 0.252264 O\n0.335008 0.082744 0.252264 O\n0.553614 0.297717 0.255897 O\n0.453604 0.696516 0.757088 O\n0.643008 0.895424 0.747584 O\n0.743553 0.500000 0.243553 O\n0.958181 0.702283 0.255897 O\n0.852160 0.104576 0.747584 O\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Ce-O-Y",
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"formula_full": "Ce4 Y1 O9",
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"updated_at": "2021-11-28T01:34:51.806000Z",
"spacegroup": 44
},
{
"id": "mp-754023",
"created_at": "2022-09-04T14:40:15.571872Z",
"structure_string": "Li3 Mn5 O1 F11\n1.0\n5.412864 0.032197 -0.027547\n-2.723522 1.556854 4.823458\n2.633126 -7.840047 4.794243\nLi Mn O F\n3 5 1 11\ndirect\n0.139271 0.850510 0.575823 Li\n0.840191 0.128015 0.444081 Li\n0.853661 0.620944 0.924901 Li\n0.122089 0.360280 0.069154 Mn\n0.381517 0.917044 0.175853 Mn\n0.353796 0.378128 0.670342 Mn\n0.643360 0.611506 0.324579 Mn\n0.660766 0.118932 0.829590 Mn\n0.746571 0.228223 0.019909 O\n0.064841 0.532203 0.711457 F\n0.041645 0.020751 0.227175 F\n0.449129 0.871704 0.381801 F\n0.537907 0.615756 0.125901 F\n0.245471 0.270599 0.470089 F\n0.233455 0.780504 0.975866 F\n0.756110 0.721053 0.523999 F\n0.452587 0.394736 0.869023 F\n0.563152 0.130750 0.627688 F\n0.955434 0.479256 0.282305 F\n0.959048 0.969106 0.770464 F\n",
"nsites": 20,
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"elements": [
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"F"
],
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"density_atomic": 0.08148334255299455,
"volume": 245.4489392969188,
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"formula_full": "Li3 Mn5 O1 F11",
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"energy": -134.84005385,
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{
"id": "mp-771146",
"created_at": "2022-09-04T14:40:15.572875Z",
"structure_string": "Li4 Ti2 Mn6 O16\n1.0\n2.867035 -4.965850 0.000000\n2.867035 4.965850 0.000000\n0.000000 0.000000 9.472382\nLi Ti Mn O\n4 2 6 16\ndirect\n0.333333 0.666667 0.897134 Li\n0.000000 0.000000 0.995118 Li\n0.000000 0.000000 0.495118 Li\n0.666667 0.333333 0.397134 Li\n0.333333 0.666667 0.494699 Ti\n0.666667 0.333333 0.994699 Ti\n0.171165 0.342330 0.215212 Mn\n0.657670 0.828835 0.215212 Mn\n0.171165 0.828835 0.215212 Mn\n0.828835 0.171165 0.715212 Mn\n0.342330 0.171165 0.715212 Mn\n0.828835 0.657670 0.715212 Mn\n0.165700 0.331401 0.598553 O\n0.480799 0.519201 0.337106 O\n0.333333 0.666667 0.107189 O\n0.000000 0.000000 0.307932 O\n0.000000 0.000000 0.807932 O\n0.668599 0.834300 0.598553 O\n0.038402 0.519201 0.337106 O\n0.480799 0.961598 0.337106 O\n0.834300 0.165700 0.098553 O\n0.165700 0.834300 0.598553 O\n0.519201 0.038402 0.837106 O\n0.961598 0.480799 0.837106 O\n0.666667 0.333333 0.607189 O\n0.331401 0.165700 0.098553 O\n0.519201 0.480799 0.837106 O\n0.834300 0.668599 0.098553 O\n",
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],
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"density": 4.36567097284188,
"density_atomic": 0.10381072882446722,
"volume": 269.7216397290206,
"volume_molar": 5.801077430236323,
"formula_full": "Li4 Ti2 Mn6 O16",
"formula_reduced": "Li2TiMn3O8",
"formula_anonymous": "AB2C3D8",
"energy": -222.0509044,
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"spacegroup": 186
},
{
"id": "mp-625282",
"created_at": "2022-09-04T14:40:15.579851Z",
"structure_string": "Fe4 H4 O8\n1.0\n9.740785 0.000000 0.000000\n0.000000 3.055249 0.000000\n0.000000 0.101220 4.961924\nFe H O\n4 4 8\ndirect\n0.619862 0.011513 0.296724 Fe\n0.119862 0.988487 0.703276 Fe\n0.314704 0.494064 0.190762 Fe\n0.814704 0.505936 0.809238 Fe\n0.373898 0.988143 0.714869 H\n0.873898 0.011857 0.285131 H\n0.548296 0.534819 0.850242 H\n0.048296 0.465181 0.149758 H\n0.318728 0.986882 0.884801 O\n0.818728 0.013118 0.115199 O\n0.671045 0.503319 0.528694 O\n0.171045 0.496681 0.471306 O\n0.415052 0.995445 0.367840 O\n0.915052 0.004555 0.632160 O\n0.599455 0.522873 0.020042 O\n0.099455 0.477127 0.979958 O\n",
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"formula_full": "Fe4 H4 O8",
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{
"id": "mp-1212455",
"created_at": "2022-09-04T14:40:15.590084Z",
"structure_string": "Hf6 Be15 Cu8\n1.0\n0.000000 5.532791 5.532791\n5.532791 0.000000 5.532791\n5.532791 5.532791 0.000000\nHf Be Cu\n6 15 8\ndirect\n0.702093 0.297907 0.297907 Hf\n0.297907 0.702093 0.702093 Hf\n0.297907 0.702093 0.297907 Hf\n0.702093 0.297907 0.702093 Hf\n0.297907 0.297907 0.702093 Hf\n0.702093 0.702093 0.297907 Hf\n0.324233 0.324233 0.324233 Be\n0.675767 0.675767 0.675767 Be\n0.324233 0.324233 0.027302 Be\n0.324233 0.027302 0.324233 Be\n0.675767 0.675767 0.972698 Be\n0.675767 0.972698 0.675767 Be\n0.027302 0.324233 0.324233 Be\n0.972698 0.675767 0.675767 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Be\n0.000000 0.500000 0.000000 Be\n0.500000 0.000000 0.500000 Be\n0.000000 0.000000 0.500000 Be\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Be\n0.123209 0.123209 0.123209 Cu\n0.876791 0.876791 0.876791 Cu\n0.123209 0.123209 0.630373 Cu\n0.123209 0.630373 0.123209 Cu\n0.876791 0.876791 0.369627 Cu\n0.876791 0.369627 0.876791 Cu\n0.630373 0.123209 0.123209 Cu\n0.369627 0.876791 0.876791 Cu\n",
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"formula_full": "Hf6 Be15 Cu8",
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"updated_at": "2021-11-28T01:34:49.521000Z",
"spacegroup": 225
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{
"id": "mp-1223104",
"created_at": "2022-09-04T14:40:15.658900Z",
"structure_string": "La3 Nd1 Ga4 O12\n1.0\n7.860275 0.000000 0.000000\n0.000000 5.556035 0.000000\n0.000000 0.009663 5.557017\nLa Nd Ga O\n3 1 4 12\ndirect\n0.000000 0.526697 0.993391 La\n0.500000 0.974594 0.493371 La\n0.500000 0.472290 0.008368 La\n0.000000 0.034677 0.509534 Nd\n0.249028 0.501578 0.499833 Ga\n0.751317 0.999493 0.000447 Ga\n0.750972 0.501578 0.499833 Ga\n0.248683 0.999493 0.000447 Ga\n0.000000 0.482457 0.423752 O\n0.000000 0.987336 0.083592 O\n0.500000 0.512242 0.576887 O\n0.500000 0.012008 0.924296 O\n0.205657 0.782058 0.718308 O\n0.793624 0.276912 0.776188 O\n0.710053 0.219873 0.279201 O\n0.291411 0.718934 0.219429 O\n0.289947 0.219873 0.279201 O\n0.708589 0.718934 0.219429 O\n0.794343 0.782058 0.718308 O\n0.206376 0.276912 0.776188 O\n",
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{
"id": "mp-1176406",
"created_at": "2022-09-04T14:40:18.847666Z",
"structure_string": "Na8 Bi4 O12\n1.0\n0.000000 4.898348 10.336291\n3.431971 0.000000 10.336291\n3.431971 4.898348 0.000000\nNa Bi O\n8 4 12\ndirect\n0.996598 0.996598 0.503402 Na\n0.421020 0.421020 0.578980 Na\n0.828980 0.828980 0.671020 Na\n0.253402 0.253402 0.746598 Na\n0.746598 0.746598 0.253402 Na\n0.671020 0.671020 0.828980 Na\n0.578980 0.578980 0.421020 Na\n0.503402 0.503402 0.996598 Na\n0.916089 0.916089 0.083911 Bi\n0.333911 0.333911 0.166089 Bi\n0.166089 0.166089 0.333911 Bi\n0.083911 0.083911 0.916089 Bi\n0.152252 0.666669 0.311324 O\n0.666669 0.152252 0.869755 O\n0.097748 0.583331 0.938676 O\n0.583331 0.097748 0.380245 O\n0.028558 0.471442 0.471442 O\n0.471442 0.028558 0.028558 O\n0.380245 0.938676 0.583331 O\n0.938676 0.380245 0.097748 O\n0.869755 0.311324 0.666669 O\n0.311324 0.869755 0.152252 O\n0.221442 0.778558 0.778558 O\n0.778558 0.221442 0.221442 O\n",
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