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{
"id": "mp-1246010",
"created_at": "2022-09-04T14:39:09.289935Z",
"structure_string": "Li8 Ag4 N4\n1.0\n5.296757 0.000000 0.000000\n0.000000 7.586814 0.000000\n0.000000 0.000000 4.782959\nLi Ag N\n8 4 4\ndirect\n0.126137 0.773875 0.921553 Li\n0.873863 0.226125 0.421553 Li\n0.373863 0.773875 0.421553 Li\n0.626137 0.226125 0.921553 Li\n0.740803 0.956871 0.092646 Li\n0.259197 0.043129 0.592646 Li\n0.759197 0.956871 0.592646 Li\n0.240803 0.043129 0.092646 Li\n0.903415 0.599943 0.414553 Ag\n0.096585 0.400057 0.914553 Ag\n0.596585 0.599943 0.914553 Ag\n0.403415 0.400057 0.414553 Ag\n0.471133 0.858010 0.821248 N\n0.528867 0.141990 0.321248 N\n0.028867 0.858010 0.321248 N\n0.971133 0.141990 0.821248 N\n",
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"elements": [
"Li",
"Ag",
"N"
],
"chemical_system": "Ag-Li-N",
"density": 4.691425854397009,
"density_atomic": 0.08324417210483,
"volume": 192.20564749987642,
"volume_molar": 7.234309150694988,
"formula_full": "Li8 Ag4 N4",
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"spacegroup": 29
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{
"id": "mp-1215508",
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"structure_string": "Zn1 Ga2 Te4\n1.0\n-2.909163 2.909163 5.641078\n2.909163 -2.909163 5.641078\n2.909163 2.909163 -5.641078\nZn Ga Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Ga\n0.250000 0.750000 0.500000 Ga\n0.002699 0.502699 0.500000 Te\n0.751522 0.751522 0.000000 Te\n0.497301 0.997301 0.500000 Te\n0.248478 0.248478 0.000000 Te\n",
"nsites": 7,
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"elements": [
"Zn",
"Ga",
"Te"
],
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"density": 6.2194473108716695,
"density_atomic": 0.036655557833068314,
"volume": 190.9669478194394,
"volume_molar": 16.42899771823199,
"formula_full": "Zn1 Ga2 Te4",
"formula_reduced": "Zn(GaTe2)2",
"formula_anonymous": "AB2C4",
"energy": -22.19643755,
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"updated_at": "2021-11-28T01:34:29.830000Z",
"spacegroup": 119
},
{
"id": "mp-1191663",
"created_at": "2022-09-04T14:39:09.310494Z",
"structure_string": "Te16 Ru2 Cl4\n1.0\n7.340214 4.671326 0.000000\n-7.340214 4.671326 0.000000\n0.000000 4.234243 9.828234\nTe Ru Cl\n16 2 4\ndirect\n0.784882 0.091280 0.146571 Te\n0.908720 0.215118 0.353429 Te\n0.215118 0.908720 0.853429 Te\n0.091280 0.784882 0.646571 Te\n0.981176 0.756178 0.210911 Te\n0.243822 0.018824 0.289089 Te\n0.018824 0.243822 0.789089 Te\n0.756178 0.981176 0.710911 Te\n0.748629 0.710743 0.471034 Te\n0.289257 0.251371 0.028966 Te\n0.251371 0.289257 0.528966 Te\n0.710743 0.748629 0.971034 Te\n0.509614 0.792183 0.367737 Te\n0.207817 0.490386 0.132263 Te\n0.490386 0.207817 0.632263 Te\n0.792183 0.509614 0.867737 Te\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.592039 0.407961 0.250000 Cl\n0.407961 0.592039 0.750000 Cl\n0.000000 0.500000 0.500000 Cl\n0.500000 0.000000 0.000000 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Te",
"Ru",
"Cl"
],
"chemical_system": "Cl-Ru-Te",
"density": 5.877377730611681,
"density_atomic": 0.03264136401657217,
"volume": 673.9914419271969,
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"formula_full": "Te16 Ru2 Cl4",
"formula_reduced": "Te8RuCl2",
"formula_anonymous": "AB2C8",
"energy": -89.96419706999998,
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"energy_uncorrected": -80.75619707,
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"total_magnetization": 3.14e-05,
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"updated_at": "2021-11-28T01:34:42.297000Z",
"spacegroup": 15
},
{
"id": "mp-557024",
"created_at": "2022-09-04T14:39:09.311736Z",
"structure_string": "Si48 O96\n1.0\n14.434509 0.000000 0.000000\n0.000000 14.434509 0.000000\n0.000000 0.000000 14.434509\nSi O\n48 96\ndirect\n0.104593 0.727594 0.808468 Si\n0.727594 0.191532 0.895407 Si\n0.191532 0.104593 0.272406 Si\n0.104593 0.272406 0.808468 Si\n0.104593 0.272406 0.191532 Si\n0.772406 0.604593 0.308468 Si\n0.272406 0.191532 0.104593 Si\n0.308468 0.227594 0.604593 Si\n0.604593 0.308468 0.227594 Si\n0.395407 0.691532 0.772406 Si\n0.308468 0.772406 0.395407 Si\n0.308468 0.227594 0.395407 Si\n0.808468 0.895407 0.272406 Si\n0.808468 0.104593 0.727594 Si\n0.191532 0.895407 0.272406 Si\n0.727594 0.808468 0.104593 Si\n0.727594 0.191532 0.104593 Si\n0.772406 0.395407 0.308468 Si\n0.604593 0.691532 0.227594 Si\n0.395407 0.308468 0.772406 Si\n0.308468 0.772406 0.604593 Si\n0.895407 0.272406 0.191532 Si\n0.272406 0.808468 0.104593 Si\n0.191532 0.895407 0.727594 Si\n0.191532 0.104593 0.727594 Si\n0.691532 0.227594 0.604593 Si\n0.395407 0.308468 0.227594 Si\n0.227594 0.604593 0.308468 Si\n0.227594 0.604593 0.691532 Si\n0.727594 0.808468 0.895407 Si\n0.604593 0.691532 0.772406 Si\n0.104593 0.727594 0.191532 Si\n0.772406 0.604593 0.691532 Si\n0.691532 0.772406 0.395407 Si\n0.808468 0.895407 0.727594 Si\n0.808468 0.104593 0.272406 Si\n0.895407 0.727594 0.808468 Si\n0.691532 0.227594 0.395407 Si\n0.395407 0.691532 0.227594 Si\n0.772406 0.395407 0.691532 Si\n0.227594 0.395407 0.308468 Si\n0.895407 0.272406 0.808468 Si\n0.227594 0.395407 0.691532 Si\n0.272406 0.191532 0.895407 Si\n0.272406 0.808468 0.895407 Si\n0.604593 0.308468 0.772406 Si\n0.691532 0.772406 0.604593 Si\n0.895407 0.727594 0.191532 Si\n0.107209 0.821022 0.743106 O\n0.821022 0.743106 0.892791 O\n0.847279 0.000000 0.287486 O\n0.321022 0.392791 0.756894 O\n0.712514 0.152721 0.000000 O\n0.607209 0.243106 0.678978 O\n0.000000 0.712514 0.847279 O\n0.500000 0.652721 0.787486 O\n0.743106 0.107209 0.821022 O\n0.107209 0.178978 0.743106 O\n0.135722 0.635722 0.750000 O\n0.635722 0.750000 0.864278 O\n0.500000 0.347279 0.212514 O\n0.892791 0.178978 0.743106 O\n0.250000 0.135722 0.364278 O\n0.743106 0.892791 0.821022 O\n0.212514 0.500000 0.652721 O\n0.256894 0.107209 0.178978 O\n0.135722 0.635722 0.250000 O\n0.243106 0.678978 0.607209 O\n0.743106 0.892791 0.178978 O\n0.107209 0.821022 0.256894 O\n0.250000 0.864278 0.635722 O\n0.787486 0.500000 0.347279 O\n0.347279 0.787486 0.500000 O\n0.756894 0.678978 0.392791 O\n0.364278 0.750000 0.864278 O\n0.750000 0.864278 0.364278 O\n0.712514 0.847279 0.000000 O\n0.178978 0.743106 0.107209 O\n0.678978 0.392791 0.756894 O\n0.500000 0.347279 0.787486 O\n0.347279 0.212514 0.500000 O\n0.000000 0.287486 0.847279 O\n0.392791 0.243106 0.678978 O\n0.750000 0.135722 0.364278 O\n0.750000 0.135722 0.635722 O\n0.750000 0.864278 0.635722 O\n0.652721 0.212514 0.500000 O\n0.821022 0.256894 0.107209 O\n0.250000 0.135722 0.635722 O\n0.892791 0.821022 0.256894 O\n0.135722 0.364278 0.750000 O\n0.607209 0.756894 0.678978 O\n0.256894 0.107209 0.821022 O\n0.364278 0.250000 0.135722 O\n0.135722 0.364278 0.250000 O\n0.178978 0.256894 0.107209 O\n0.743106 0.107209 0.178978 O\n0.243106 0.678978 0.392791 O\n0.178978 0.256894 0.892791 O\n0.500000 0.652721 0.212514 O\n0.256894 0.892791 0.178978 O\n0.787486 0.500000 0.652721 O\n0.364278 0.250000 0.864278 O\n0.000000 0.287486 0.152721 O\n0.864278 0.364278 0.750000 O\n0.256894 0.892791 0.821022 O\n0.321022 0.392791 0.243106 O\n0.678978 0.392791 0.243106 O\n0.635722 0.750000 0.135722 O\n0.635722 0.250000 0.864278 O\n0.152721 0.000000 0.287486 O\n0.635722 0.250000 0.135722 O\n0.392791 0.756894 0.321022 O\n0.152721 0.000000 0.712514 O\n0.892791 0.821022 0.743106 O\n0.892791 0.178978 0.256894 O\n0.243106 0.321022 0.392791 O\n0.287486 0.152721 0.000000 O\n0.287486 0.847279 0.000000 O\n0.392791 0.756894 0.678978 O\n0.243106 0.321022 0.607209 O\n0.107209 0.178978 0.256894 O\n0.178978 0.743106 0.892791 O\n0.607209 0.243106 0.321022 O\n0.364278 0.750000 0.135722 O\n0.864278 0.364278 0.250000 O\n0.212514 0.500000 0.347279 O\n0.392791 0.243106 0.321022 O\n0.864278 0.635722 0.250000 O\n0.678978 0.607209 0.243106 O\n0.821022 0.256894 0.892791 O\n0.321022 0.607209 0.243106 O\n0.652721 0.787486 0.500000 O\n0.000000 0.712514 0.152721 O\n0.250000 0.864278 0.364278 O\n0.756894 0.678978 0.607209 O\n0.756894 0.321022 0.392791 O\n0.321022 0.607209 0.756894 O\n0.678978 0.607209 0.756894 O\n0.607209 0.756894 0.321022 O\n0.821022 0.743106 0.107209 O\n0.864278 0.635722 0.750000 O\n0.756894 0.321022 0.607209 O\n0.847279 0.000000 0.712514 O\n",
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"elements": [
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],
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"density": 1.5923747917106772,
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"volume": 3007.502845446469,
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"formula_full": "Si48 O96",
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"updated_at": "2021-11-28T01:34:39.487000Z",
"spacegroup": 223
},
{
"id": "mp-1076172",
"created_at": "2022-09-04T14:39:09.316822Z",
"structure_string": "La28 Sm4 Mn16 Fe16 O80\n1.0\n-0.006804 0.001334 11.075855\n11.855805 0.002749 -0.006997\n-5.920659 15.898421 -5.532324\nLa Sm Mn Fe O\n28 4 16 16 80\ndirect\n0.300012 0.065028 0.110417 La\n0.302127 0.065130 0.609296 La\n0.302376 0.565599 0.609933 La\n0.802226 0.065790 0.609774 La\n0.801483 0.564858 0.108773 La\n0.802409 0.565488 0.609979 La\n0.193016 0.433494 0.389651 La\n0.191606 0.436120 0.892119 La\n0.191531 0.933923 0.388485 La\n0.192460 0.935249 0.890268 La\n0.693060 0.434375 0.389836 La\n0.692186 0.934171 0.389732 La\n0.691635 0.935075 0.890721 La\n0.051786 0.294249 0.110030 La\n0.052267 0.294764 0.609911 La\n0.052256 0.794273 0.609605 La\n0.554111 0.292939 0.109799 La\n0.553003 0.295316 0.611430 La\n0.548738 0.794276 0.110228 La\n0.552578 0.793662 0.609584 La\n0.442850 0.205722 0.389968 La\n0.445452 0.207066 0.890576 La\n0.440967 0.705038 0.388443 La\n0.441296 0.704660 0.890335 La\n0.941519 0.204365 0.388294 La\n0.940378 0.206766 0.890435 La\n0.942017 0.705324 0.388998 La\n0.941341 0.705028 0.890944 La\n0.297633 0.567889 0.108983 Sm\n0.799721 0.065543 0.108317 Sm\n0.691054 0.433440 0.891815 Sm\n0.050652 0.793234 0.109213 Sm\n0.105285 0.094991 0.247693 Mn\n0.110130 0.099177 0.751046 Mn\n0.110043 0.598010 0.248297 Mn\n0.108968 0.596969 0.750466 Mn\n0.610566 0.096252 0.249015 Mn\n0.609618 0.098580 0.750347 Mn\n0.605936 0.596881 0.248097 Mn\n0.610040 0.596936 0.751949 Mn\n0.358697 0.403613 0.248266 Mn\n0.360965 0.402526 0.750911 Mn\n0.355887 0.900769 0.248485 Mn\n0.359581 0.903005 0.750409 Mn\n0.859266 0.401262 0.248988 Mn\n0.857628 0.402890 0.751582 Mn\n0.859600 0.901917 0.247076 Mn\n0.859548 0.902924 0.750817 Mn\n0.005204 0.999280 0.001391 Fe\n0.004914 0.000004 0.499503 Fe\n0.005357 0.501641 0.001411 Fe\n0.005279 0.499731 0.499656 Fe\n0.505567 0.999796 0.000630 Fe\n0.504560 0.999933 0.499685 Fe\n0.505375 0.500621 0.000818 Fe\n0.505310 0.499981 0.499919 Fe\n0.256866 0.252096 0.001593 Fe\n0.254952 0.249462 0.499647 Fe\n0.254188 0.751158 0.000958 Fe\n0.255186 0.749951 0.499795 Fe\n0.756049 0.249200 0.000491 Fe\n0.754963 0.249872 0.499896 Fe\n0.755733 0.750074 0.001128 Fe\n0.754641 0.749873 0.499514 Fe\n0.114729 0.116720 0.477195 O\n0.114917 0.119105 0.978096 O\n0.114994 0.617130 0.477437 O\n0.114294 0.621647 0.981466 O\n0.614815 0.116756 0.477399 O\n0.616514 0.116886 0.978522 O\n0.615343 0.617380 0.478427 O\n0.614748 0.614317 0.975622 O\n0.141130 0.388067 0.025320 O\n0.137559 0.382299 0.521687 O\n0.135208 0.882213 0.026390 O\n0.136854 0.882200 0.520764 O\n0.636523 0.380424 0.019853 O\n0.637109 0.381871 0.521684 O\n0.639183 0.884786 0.024303 O\n0.637119 0.882574 0.521538 O\n0.364879 0.110606 0.477963 O\n0.366761 0.111498 0.978680 O\n0.365516 0.611032 0.478014 O\n0.363551 0.610748 0.979403 O\n0.865310 0.111278 0.478354 O\n0.864896 0.108695 0.979894 O\n0.865477 0.610953 0.477875 O\n0.860542 0.605781 0.974766 O\n0.387834 0.395211 0.026099 O\n0.387308 0.388696 0.520939 O\n0.385131 0.889644 0.021772 O\n0.387506 0.889124 0.521981 O\n0.886228 0.388109 0.020069 O\n0.887554 0.389362 0.521770 O\n0.889351 0.892132 0.028913 O\n0.886625 0.888806 0.520635 O\n0.098661 0.119186 0.139727 O\n0.095227 0.116481 0.639256 O\n0.103595 0.619889 0.139213 O\n0.095442 0.616369 0.639429 O\n0.605697 0.115698 0.139614 O\n0.595624 0.117028 0.639100 O\n0.601035 0.617926 0.139198 O\n0.596208 0.615228 0.640307 O\n0.455603 0.384337 0.359756 O\n0.465744 0.384286 0.860749 O\n0.453002 0.883378 0.360219 O\n0.455606 0.882793 0.861202 O\n0.955865 0.382941 0.360464 O\n0.959341 0.384018 0.861676 O\n0.956102 0.883793 0.359125 O\n0.957296 0.883741 0.861935 O\n0.349148 0.270592 0.139834 O\n0.346566 0.272989 0.639376 O\n0.348454 0.770119 0.139546 O\n0.345336 0.773083 0.639343 O\n0.845334 0.269707 0.138670 O\n0.843648 0.273806 0.639898 O\n0.857313 0.769687 0.139474 O\n0.845758 0.773303 0.639506 O\n0.203859 0.224567 0.359282 O\n0.210159 0.229323 0.861552 O\n0.206397 0.727501 0.360199 O\n0.205678 0.727481 0.861232 O\n0.706472 0.226781 0.360277 O\n0.706868 0.229463 0.861080 O\n0.703533 0.726120 0.359721 O\n0.707046 0.729434 0.861723 O\n0.419177 0.070581 0.249893 O\n0.418438 0.072786 0.750295 O\n0.411779 0.573016 0.244371 O\n0.417505 0.572764 0.750099 O\n0.911566 0.072499 0.244495 O\n0.918296 0.073047 0.750550 O\n0.919369 0.571030 0.249167 O\n0.917272 0.571870 0.750459 O\n0.168068 0.428222 0.249972 O\n0.169499 0.427768 0.750828 O\n0.161690 0.922854 0.244349 O\n0.168014 0.928407 0.750288 O\n0.667850 0.428280 0.249731 O\n0.667650 0.427669 0.755877 O\n0.669032 0.926444 0.249727 O\n0.668025 0.928438 0.750020 O\n",
"nsites": 144,
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"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 5.99916900047493,
"density_atomic": 0.06896752084252561,
"volume": 2087.9393407339808,
"volume_molar": 8.731850422390023,
"formula_full": "La28 Sm4 Mn16 Fe16 O80",
"formula_reduced": "La7SmMn4(FeO5)4",
"formula_anonymous": "AB4C4D7E20",
"energy": -1242.52180371,
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"updated_at": "2021-11-28T01:34:33.686000Z",
"spacegroup": 1
},
{
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