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{
"id": "mp-1207619",
"created_at": "2022-09-04T14:41:24.910070Z",
"structure_string": "Yb4 Mg2 Ti2 O12\n1.0\n5.651579 0.000000 0.000000\n0.000000 5.354306 0.000000\n0.000000 5.165280 7.622735\nYb Mg Ti O\n4 2 2 12\ndirect\n0.064942 0.723334 0.755158 Yb\n0.935058 0.276666 0.244842 Yb\n0.564942 0.276666 0.744842 Yb\n0.435058 0.723334 0.255158 Yb\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.466823 0.856612 0.745046 O\n0.533177 0.143388 0.254954 O\n0.966823 0.143388 0.754954 O\n0.033177 0.856612 0.245046 O\n0.783254 0.749852 0.556532 O\n0.216746 0.250148 0.443468 O\n0.283254 0.250148 0.943468 O\n0.716746 0.749852 0.056532 O\n0.301550 0.660300 0.547170 O\n0.698450 0.339700 0.452830 O\n0.801550 0.339700 0.952830 O\n0.198450 0.660300 0.047170 O\n",
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{
"id": "mp-765834",
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"structure_string": "Li12 V4 O2 F22\n1.0\n5.123944 -0.028688 0.021503\n0.022231 2.954619 9.315177\n0.048320 -8.799397 -0.019643\nLi V O F\n12 4 2 22\ndirect\n0.000894 0.199944 0.055682 Li\n0.500437 0.698408 0.054985 Li\n0.505806 0.550891 0.694249 Li\n0.005303 0.051153 0.693986 Li\n0.504817 0.470445 0.331716 Li\n0.003880 0.971433 0.333380 Li\n0.983442 0.774706 0.930917 Li\n0.482083 0.275033 0.930709 Li\n0.010249 0.280823 0.413004 Li\n0.511867 0.781042 0.412000 Li\n0.978398 0.473145 0.814802 Li\n0.477294 0.972388 0.814242 Li\n0.511817 0.231116 0.564148 V\n0.495719 0.013101 0.169127 V\n0.010593 0.731128 0.564659 V\n0.996714 0.513862 0.170935 V\n0.145999 0.629949 0.384141 O\n0.651428 0.130558 0.385776 O\n0.148871 0.630361 0.705789 F\n0.648588 0.131396 0.706514 F\n0.162899 0.121611 0.218989 F\n0.662235 0.622359 0.220428 F\n0.307047 0.386628 0.134708 F\n0.806099 0.887006 0.134692 F\n0.350325 0.371300 0.472002 F\n0.850029 0.871859 0.472284 F\n0.349275 0.874628 0.972348 F\n0.849462 0.376413 0.974563 F\n0.675505 0.631140 0.534686 F\n0.177033 0.131496 0.534516 F\n0.652192 0.118618 0.036665 F\n0.151759 0.618703 0.037118 F\n0.706655 0.624233 0.874733 F\n0.205842 0.123955 0.874601 F\n0.804108 0.364581 0.615799 F\n0.304871 0.863411 0.614261 F\n0.849100 0.378887 0.276443 F\n0.348468 0.879681 0.276509 F\n0.854545 0.867117 0.760949 F\n0.354682 0.367394 0.761384 F\n",
"nsites": 40,
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"elements": [
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"O",
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],
"chemical_system": "F-Li-O-V",
"density": 2.9161474079868572,
"density_atomic": 0.09531035994827035,
"volume": 419.68155425821476,
"volume_molar": 6.318453485296367,
"formula_full": "Li12 V4 O2 F22",
"formula_reduced": "Li6V2OF11",
"formula_anonymous": "AB2C6D11",
"energy": -236.04600506,
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"updated_at": "2021-11-28T01:35:17.787000Z",
"spacegroup": 1
},
{
"id": "mp-1038485",
"created_at": "2022-09-04T14:41:25.088901Z",
"structure_string": "Hf1 Mg30 B1 O31\n1.0\n8.516808 0.000000 0.000000\n0.000000 8.605053 0.000000\n0.000000 0.000000 8.664753\nHf Mg B O\n1 30 1 31\ndirect\n0.991432 0.000000 0.500000 Hf\n0.992132 0.500000 0.000000 Mg\n0.997042 0.500000 0.500000 Mg\n0.491959 0.000000 0.000000 Mg\n0.501087 0.000000 0.500000 Mg\n0.499418 0.500000 0.000000 Mg\n0.498865 0.500000 0.500000 Mg\n0.997941 0.248114 0.233901 Mg\n0.997941 0.248114 0.766099 Mg\n0.997941 0.751886 0.233901 Mg\n0.997941 0.751886 0.766099 Mg\n0.497013 0.250153 0.247232 Mg\n0.497013 0.250153 0.752768 Mg\n0.497013 0.749847 0.247232 Mg\n0.497013 0.749847 0.752768 Mg\n0.250450 0.000000 0.255467 Mg\n0.250450 0.000000 0.744533 Mg\n0.246628 0.500000 0.251219 Mg\n0.246628 0.500000 0.748781 Mg\n0.746018 0.000000 0.234037 Mg\n0.746018 0.000000 0.765963 Mg\n0.748345 0.500000 0.246677 Mg\n0.748345 0.500000 0.753323 Mg\n0.243352 0.261599 0.000000 Mg\n0.252102 0.258626 0.500000 Mg\n0.243352 0.738401 0.000000 Mg\n0.252102 0.741374 0.500000 Mg\n0.749896 0.244951 0.000000 Mg\n0.742198 0.256675 0.500000 Mg\n0.749896 0.755049 0.000000 Mg\n0.742198 0.743325 0.500000 Mg\n0.215788 0.000000 0.000000 B\n0.243208 0.000000 0.500000 O\n0.250048 0.500000 0.000000 O\n0.247502 0.500000 0.500000 O\n0.727245 0.000000 0.000000 O\n0.748603 0.000000 0.500000 O\n0.742797 0.500000 0.000000 O\n0.748156 0.500000 0.500000 O\n0.246547 0.253137 0.256426 O\n0.246547 0.253137 0.743574 O\n0.246547 0.746863 0.256426 O\n0.246547 0.746863 0.743574 O\n0.747699 0.248379 0.251100 O\n0.747699 0.248379 0.748900 O\n0.747699 0.751621 0.251100 O\n0.747699 0.751621 0.748900 O\n0.993695 0.000000 0.266179 O\n0.993695 0.000000 0.733821 O\n0.996842 0.500000 0.255926 O\n0.996842 0.500000 0.744074 O\n0.497137 0.000000 0.257332 O\n0.497137 0.000000 0.742668 O\n0.497993 0.500000 0.252529 O\n0.497993 0.500000 0.747471 O\n0.993970 0.270677 0.000000 O\n0.996302 0.244797 0.500000 O\n0.993970 0.729323 0.000000 O\n0.996302 0.755203 0.500000 O\n0.496142 0.254095 0.000000 O\n0.497888 0.249522 0.500000 O\n0.496142 0.745905 0.000000 O\n0.497888 0.750478 0.500000 O\n",
"nsites": 63,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Hf-Mg-O",
"density": 3.698662465703683,
"density_atomic": 0.09920965879976294,
"volume": 635.0188153267849,
"volume_molar": 6.0701153827719745,
"formula_full": "Hf1 Mg30 B1 O31",
"formula_reduced": "HfMg30BO31",
"formula_anonymous": "ABC30D31",
"energy": -400.41635575,
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"updated_at": "2021-11-28T01:35:28.796000Z",
"spacegroup": 25
},
{
"id": "mp-32554",
"created_at": "2022-09-04T14:41:25.091586Z",
"structure_string": "Ta2 I5\n1.0\n6.477347 0.000000 0.000000\n1.964815 6.189323 0.000000\n0.545215 0.573292 9.022682\nTa I\n2 5\ndirect\n0.690925 0.571025 0.950335 Ta\n0.340654 0.923467 0.950767 Ta\n0.002726 0.228888 0.135738 I\n0.514169 0.260053 0.852697 I\n0.512242 0.733297 0.213550 I\n0.532558 0.772524 0.673973 I\n0.018326 0.760745 0.859639 I\n",
"nsites": 7,
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"elements": [
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"density_atomic": 0.019351831674920304,
"volume": 361.72286518344924,
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"formula_full": "Ta2 I5",
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"energy": -33.47412052,
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},
{
"id": "mp-1400773",
"created_at": "2022-09-04T14:41:25.092227Z",
"structure_string": "Ca2 Fe4 O8\n1.0\n5.437120 0.057635 -3.047452\n-3.578095 5.095963 -0.067863\n0.034436 -0.018071 6.191651\nCa Fe O\n2 4 8\ndirect\n0.246335 0.122229 0.876858 Ca\n0.753636 0.877775 0.123136 Ca\n0.500108 0.000031 0.500088 Fe\n0.500145 0.500047 0.500118 Fe\n0.999832 0.499921 0.999719 Fe\n0.000012 0.499983 0.500025 Fe\n0.037613 0.730030 0.261865 O\n0.452625 0.728506 0.697202 O\n0.482911 0.740537 0.280629 O\n0.960443 0.692977 0.740519 O\n0.517056 0.259459 0.719363 O\n0.547354 0.271498 0.302797 O\n0.039557 0.307013 0.259517 O\n0.962374 0.269994 0.738165 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ca-Fe-O",
"density": 4.13817090457052,
"density_atomic": 0.0808490944775746,
"volume": 173.1621125810287,
"volume_molar": 7.448618687585155,
"formula_full": "Ca2 Fe4 O8",
"formula_reduced": "Ca(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -107.35786512,
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"spacegroup": 12
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{
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"created_at": "2022-09-04T14:41:24.940670Z",
"structure_string": "Na2 Fe1 Cu1 C6 N6\n1.0\n0.000000 5.123497 5.123497\n5.123497 0.000000 5.123497\n5.123497 5.123497 0.000000\nNa Fe Cu C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Cu\n0.182268 0.182268 0.817732 C\n0.817732 0.817732 0.182268 C\n0.817732 0.182268 0.817732 C\n0.182268 0.817732 0.817732 C\n0.182268 0.817732 0.182268 C\n0.817732 0.182268 0.182268 C\n0.297430 0.702570 0.702570 N\n0.702570 0.297430 0.702570 N\n0.702570 0.702570 0.297430 N\n0.297430 0.297430 0.702570 N\n0.297430 0.702570 0.297430 N\n0.702570 0.297430 0.297430 N\n",
"nsites": 16,
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],
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"density": 1.9845715676067528,
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"formula_full": "Na2 Fe1 Cu1 C6 N6",
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{
"id": "mp-1017484",
"created_at": "2022-09-04T14:41:25.083585Z",
"structure_string": "La2 Mg12 Nb2\n1.0\n5.182758 0.000000 0.000000\n0.000000 6.141735 0.000000\n0.000000 0.000000 11.894590\nLa Mg Nb\n2 12 2\ndirect\n0.500000 0.000000 0.173397 La\n0.500000 0.500000 0.673397 La\n0.500000 0.250337 0.420791 Mg\n0.500000 0.749663 0.420791 Mg\n0.000000 0.735197 0.082003 Mg\n0.000000 0.264803 0.082003 Mg\n0.000000 0.000000 0.341269 Mg\n0.000000 0.500000 0.315294 Mg\n0.500000 0.750337 0.920791 Mg\n0.500000 0.249663 0.920791 Mg\n0.000000 0.235197 0.582003 Mg\n0.000000 0.764803 0.582003 Mg\n0.000000 0.500000 0.841269 Mg\n0.000000 0.000000 0.815294 Mg\n0.500000 0.500000 0.164448 Nb\n0.500000 0.000000 0.664448 Nb\n",
"nsites": 16,
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"elements": [
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],
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"volume": 378.6181954482772,
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"formula_full": "La2 Mg12 Nb2",
"formula_reduced": "LaMg6Nb",
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"energy": -46.16801153,
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{
"id": "mp-1111217",
"created_at": "2022-09-04T14:41:25.111227Z",
"structure_string": "K2 Rb1 Cr1 F6\n1.0\n6.447351 0.000000 0.000000\n3.223676 5.583570 0.000000\n3.223676 1.861190 5.264240\nK Rb Cr F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Cr\n0.211991 0.788009 0.211991 F\n0.788009 0.788009 0.211991 F\n0.788009 0.211991 0.788009 F\n0.788009 0.211991 0.211991 F\n0.211991 0.788009 0.788009 F\n0.211991 0.211991 0.788009 F\n",
"nsites": 10,
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"density": 2.8885136772791142,
"density_atomic": 0.052768049304961234,
"volume": 189.50861613639,
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"formula_full": "K2 Rb1 Cr1 F6",
"formula_reduced": "K2RbCrF6",
"formula_anonymous": "ABC2D6",
"energy": -54.7750659,
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"updated_at": "2021-11-28T01:35:18.200000Z",
"spacegroup": 225
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{
"id": "mp-1208529",
"created_at": "2022-09-04T14:41:25.112453Z",
"structure_string": "Tb8 Co2\n1.0\n0.000000 5.287530 5.287530\n5.287530 0.000000 5.287530\n5.287530 5.287530 0.000000\nTb Co\n8 2\ndirect\n0.385131 0.385131 0.385131 Tb\n0.385131 0.385131 0.844606 Tb\n0.385131 0.844606 0.385131 Tb\n0.864869 0.864869 0.405394 Tb\n0.864869 0.864869 0.864869 Tb\n0.844606 0.385131 0.385131 Tb\n0.864869 0.405394 0.864869 Tb\n0.405394 0.864869 0.864869 Tb\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Co\n",
"nsites": 10,
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"volume": 295.6572472504276,
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},
{
"id": "mp-777655",
"created_at": "2022-09-04T14:41:25.179372Z",
"structure_string": "Li4 Mn4 F12\n1.0\n4.482575 4.942710 0.000000\n-4.482575 4.942710 0.000000\n0.000000 0.224041 5.925546\nLi Mn F\n4 4 12\ndirect\n0.671017 0.671017 0.887314 Li\n0.672102 0.327898 0.500000 Li\n0.327898 0.672102 0.500000 Li\n0.328983 0.328983 0.112686 Li\n0.767579 0.767579 0.310888 Mn\n0.810747 0.189253 0.000000 Mn\n0.189253 0.810747 0.000000 Mn\n0.232421 0.232421 0.689112 Mn\n0.862289 0.862289 0.947029 F\n0.628267 0.628267 0.582971 F\n0.276222 0.917630 0.672899 F\n0.917630 0.276222 0.672899 F\n0.480679 0.774782 0.132382 F\n0.774782 0.480679 0.132382 F\n0.225218 0.519321 0.867618 F\n0.519321 0.225218 0.867618 F\n0.723778 0.082370 0.327101 F\n0.082370 0.723778 0.327101 F\n0.371733 0.371733 0.417029 F\n0.137711 0.137711 0.052971 F\n",
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},
{
"id": "mp-34234",
"created_at": "2022-09-04T14:41:25.007217Z",
"structure_string": "Al12 Ni6 O24\n1.0\n2.885879 4.984553 0.000000\n-2.885879 4.984553 0.000000\n0.000000 0.028557 13.995028\nAl Ni O\n12 6 24\ndirect\n0.833056 0.328809 0.167442 Al\n0.999273 0.999273 0.004020 Al\n0.004902 0.004902 0.378936 Al\n0.328809 0.833056 0.167442 Al\n0.500430 0.000142 0.499339 Al\n0.674201 0.674201 0.708389 Al\n0.000142 0.500430 0.499339 Al\n0.326770 0.326770 0.287927 Al\n0.170244 0.665867 0.831824 Al\n0.665867 0.170244 0.831824 Al\n0.995313 0.995313 0.622066 Al\n0.660460 0.660460 0.959851 Al\n0.334653 0.334653 0.041668 Ni\n0.665953 0.665953 0.332644 Ni\n0.832940 0.832940 0.167530 Ni\n0.334419 0.334419 0.666622 Ni\n0.500061 0.500061 0.499721 Ni\n0.169030 0.169030 0.832290 Ni\n0.703752 0.162873 0.084993 O\n0.006145 0.006145 0.250154 O\n0.162873 0.703752 0.084993 O\n0.146297 0.146297 0.089858 O\n0.499570 0.499570 0.241993 O\n0.342841 0.845260 0.422512 O\n0.485364 0.990754 0.244125 O\n0.657314 0.657314 0.088741 O\n0.845260 0.342841 0.422512 O\n0.675626 0.675626 0.578319 O\n0.990754 0.485364 0.244125 O\n0.830860 0.830860 0.423586 O\n0.006844 0.516078 0.754594 O\n0.169145 0.169145 0.577438 O\n0.154658 0.658003 0.578318 O\n0.347147 0.347147 0.900184 O\n0.324937 0.324937 0.420253 O\n0.516078 0.006844 0.754594 O\n0.503758 0.503758 0.755148 O\n0.658003 0.154658 0.578318 O\n0.841737 0.841737 0.916339 O\n0.832791 0.311872 0.917711 O\n0.992472 0.992472 0.754582 O\n0.311872 0.832791 0.917711 O\n",
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"elements": [
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],
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"formula_full": "Al12 Ni6 O24",
"formula_reduced": "Al2NiO4",
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"spacegroup": 8
},
{
"id": "mp-1219042",
"created_at": "2022-09-04T14:41:25.373636Z",
"structure_string": "Sm1 Mn5 Co7\n1.0\n-2.295527 4.184324 4.186151\n2.295527 -4.184324 4.186151\n2.295527 4.184324 -4.186151\nSm Mn Co\n1 5 7\ndirect\n0.997867 0.000000 0.997867 Sm\n0.500775 0.498421 0.497054 Mn\n0.500775 0.003721 0.002355 Mn\n0.998634 0.996279 0.497054 Mn\n0.998634 0.501579 0.002355 Mn\n0.228208 0.500000 0.728208 Mn\n0.642132 0.000000 0.642132 Co\n0.359890 0.000000 0.359890 Co\n0.356923 0.358884 0.998039 Co\n0.639156 0.641116 0.998039 Co\n0.773734 0.500000 0.273734 Co\n0.771101 0.269465 0.501636 Co\n0.232171 0.730535 0.501636 Co\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Mn",
"Co"
],
"chemical_system": "Co-Mn-Sm",
"density": 8.647571212289082,
"density_atomic": 0.08082780041748833,
"volume": 160.83575122486263,
"volume_molar": 7.450581023972809,
"formula_full": "Sm1 Mn5 Co7",
"formula_reduced": "SmMn5Co7",
"formula_anonymous": "AB5C7",
"energy": -99.62401878,
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"updated_at": "2021-11-28T01:35:20.767000Z",
"spacegroup": 44
}
]
}