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{
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{
"id": "mp-554453",
"created_at": "2022-09-04T14:47:09.582594Z",
"structure_string": "Cr12 P12 O42\n1.0\n4.269027 10.248563 0.000000\n-4.269027 10.248563 0.000000\n0.000000 1.061106 9.368124\nCr P O\n12 12 42\ndirect\n0.367819 0.989368 0.810426 Cr\n0.698975 0.321910 0.976854 Cr\n0.021175 0.650919 0.160914 Cr\n0.989368 0.367819 0.310426 Cr\n0.010632 0.632181 0.689574 Cr\n0.301025 0.678090 0.023146 Cr\n0.321910 0.698975 0.476854 Cr\n0.650919 0.021175 0.660914 Cr\n0.632181 0.010632 0.189574 Cr\n0.978825 0.349081 0.839086 Cr\n0.678090 0.301025 0.523146 Cr\n0.349081 0.978825 0.339086 Cr\n0.381043 0.407319 0.323104 P\n0.618957 0.592681 0.676896 P\n0.250719 0.283512 0.530561 P\n0.407319 0.381043 0.823104 P\n0.283512 0.250719 0.030561 P\n0.749281 0.716488 0.469439 P\n0.955267 0.919170 0.852626 P\n0.044733 0.080830 0.147374 P\n0.716488 0.749281 0.969439 P\n0.919170 0.955267 0.352626 P\n0.592681 0.618957 0.176896 P\n0.080830 0.044733 0.647374 P\n0.084014 0.915986 0.750000 O\n0.210680 0.220860 0.421828 O\n0.730485 0.598901 0.557327 O\n0.598901 0.730485 0.057327 O\n0.810747 0.092417 0.911465 O\n0.779140 0.789320 0.078172 O\n0.189253 0.907583 0.088535 O\n0.413195 0.132659 0.605080 O\n0.901008 0.594199 0.366162 O\n0.401099 0.269515 0.942673 O\n0.071136 0.776905 0.965101 O\n0.542430 0.547223 0.093206 O\n0.744444 0.452356 0.785495 O\n0.789320 0.779140 0.578172 O\n0.586805 0.867341 0.394920 O\n0.092417 0.810747 0.411465 O\n0.547644 0.255556 0.714505 O\n0.452777 0.457570 0.406794 O\n0.870594 0.888562 0.258589 O\n0.776905 0.071136 0.465101 O\n0.763512 0.478677 0.240331 O\n0.521323 0.236488 0.259669 O\n0.452356 0.744445 0.285495 O\n0.478677 0.763512 0.740331 O\n0.269515 0.401099 0.442673 O\n0.594199 0.901008 0.866162 O\n0.236488 0.521323 0.759669 O\n0.888562 0.870594 0.758589 O\n0.223095 0.928864 0.534899 O\n0.111438 0.129406 0.241411 O\n0.867341 0.586805 0.894920 O\n0.098991 0.405801 0.633838 O\n0.547223 0.542430 0.593206 O\n0.220860 0.210680 0.921828 O\n0.928864 0.223095 0.034899 O\n0.405801 0.098992 0.133838 O\n0.915986 0.084014 0.250000 O\n0.457570 0.452777 0.906794 O\n0.129406 0.111438 0.741411 O\n0.132659 0.413195 0.105080 O\n0.255555 0.547644 0.214505 O\n0.907583 0.189253 0.588535 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 3.3780797952813506,
"density_atomic": 0.08051363465146373,
"volume": 819.7369338213093,
"volume_molar": 7.479653335822318,
"formula_full": "Cr12 P12 O42",
"formula_reduced": "Cr2P2O7",
"formula_anonymous": "A2B2C7",
"energy": -555.18437154,
"energy_per_atom": -8.411884417272727,
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"energy_uncorrected": -502.34237154,
"band_gap": 0.657,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 48.0016863,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.443000Z",
"spacegroup": 15
},
{
"id": "mp-1175494",
"created_at": "2022-09-04T14:47:09.581447Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.777713 0.000000 0.000000\n-2.780292 5.127278 0.000000\n-0.226063 -1.539279 9.624527\nLi Mn Co O\n9 2 5 16\ndirect\n0.133321 0.259822 0.754229 Li\n0.385453 0.262725 0.248260 Li\n0.623264 0.252892 0.751921 Li\n0.614547 0.737275 0.751740 Li\n0.866679 0.740178 0.245771 Li\n0.118328 0.748932 0.754564 Li\n0.881672 0.251068 0.245436 Li\n0.376736 0.747108 0.248079 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.249917 0.000095 0.499856 Co\n0.750083 0.999905 0.500144 Co\n0.750813 0.499880 0.500225 Co\n0.000000 0.500000 0.000000 Co\n0.249187 0.500120 0.499775 Co\n0.790612 0.092692 0.882253 O\n0.074478 0.128778 0.385568 O\n0.299874 0.111034 0.887744 O\n0.303737 0.643840 0.894682 O\n0.569730 0.624712 0.381639 O\n0.836155 0.645128 0.893239 O\n0.574156 0.128151 0.385232 O\n0.070739 0.626816 0.382807 O\n0.430270 0.375288 0.618361 O\n0.696263 0.356160 0.105318 O\n0.929261 0.373184 0.617193 O\n0.925522 0.871222 0.614432 O\n0.209388 0.907308 0.117747 O\n0.425844 0.871849 0.614768 O\n0.163845 0.354872 0.106761 O\n0.700126 0.888966 0.112256 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.210813911588038,
"density_atomic": 0.1122348557277685,
"volume": 285.11641764495755,
"volume_molar": 5.365660000140256,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.36745447,
"energy_per_atom": -6.5427329521875,
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"total_magnetization": 8.000027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.733000Z",
"spacegroup": 2
},
{
"id": "mp-1190660",
"created_at": "2022-09-04T14:47:09.578043Z",
"structure_string": "Tb6 Mn2 B14\n1.0\n1.727132 -7.901204 0.000000\n1.727132 7.901204 0.000000\n0.000000 0.000000 9.348373\nTb Mn B\n6 2 14\ndirect\n0.896217 0.103783 0.440623 Tb\n0.103783 0.896217 0.559377 Tb\n0.896217 0.103783 0.059377 Tb\n0.103783 0.896217 0.940623 Tb\n0.240554 0.759446 0.250000 Tb\n0.759446 0.240554 0.750000 Tb\n0.053614 0.946386 0.250000 Mn\n0.946386 0.053614 0.750000 Mn\n0.726866 0.273134 0.467778 B\n0.273134 0.726866 0.532222 B\n0.726866 0.273134 0.032222 B\n0.273134 0.726866 0.967778 B\n0.629810 0.370190 0.153464 B\n0.370190 0.629810 0.846537 B\n0.629810 0.370190 0.346537 B\n0.370190 0.629810 0.653463 B\n0.521866 0.478134 0.099410 B\n0.478134 0.521866 0.900590 B\n0.521866 0.478134 0.400590 B\n0.478134 0.521866 0.599410 B\n0.460372 0.539628 0.250000 B\n0.539628 0.460372 0.750000 B\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"B"
],
"chemical_system": "B-Mn-Tb",
"density": 7.906106855021877,
"density_atomic": 0.08622592202655828,
"volume": 255.14369093349703,
"volume_molar": 6.984141912852068,
"formula_full": "Tb6 Mn2 B14",
"formula_reduced": "Tb3MnB7",
"formula_anonymous": "AB3C7",
"energy": -152.38286233,
"energy_per_atom": -6.926493742272727,
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"updated_at": "2021-11-28T01:37:52.342000Z",
"spacegroup": 63
},
{
"id": "mp-720205",
"created_at": "2022-09-04T14:47:09.572828Z",
"structure_string": "Sr6 Tm6 Al8 Si16 N34 O8\n1.0\n6.090356 0.000000 0.000000\n2.651842 5.845339 0.000000\n1.001440 1.127452 28.483632\nSr Tm Al Si N O\n6 6 8 16 34 8\ndirect\n0.392833 0.323283 0.622235 Sr\n0.354133 0.250844 0.962887 Sr\n0.227713 0.378762 0.297918 Sr\n0.697291 0.583983 0.450304 Sr\n0.670865 0.727528 0.125896 Sr\n0.685733 0.608701 0.790741 Sr\n0.223249 0.400715 0.080137 Tm\n0.377583 0.141215 0.415502 Tm\n0.446801 0.163999 0.743133 Tm\n0.765424 0.554335 0.925393 Tm\n0.733186 0.636306 0.569251 Tm\n0.624311 0.795607 0.244859 Tm\n0.680493 0.235980 0.199958 Al\n0.657665 0.139821 0.518798 Al\n0.884052 0.802913 0.689988 Al\n0.753755 0.870236 0.347539 Al\n0.882608 0.809200 0.012870 Al\n0.357338 0.840709 0.679022 Al\n0.374782 0.752111 0.352063 Al\n0.359834 0.817348 0.023027 Al\n0.965242 0.042664 0.758065 Si\n0.998238 0.957431 0.934334 Si\n0.669385 0.145837 0.851109 Si\n0.148592 0.159861 0.517860 Si\n0.239865 0.156987 0.186829 Si\n0.998309 0.991187 0.427056 Si\n0.141889 0.200718 0.850155 Si\n0.061430 0.018912 0.098808 Si\n0.220550 0.577509 0.527863 Si\n0.199910 0.663632 0.191574 Si\n0.250801 0.565128 0.871340 Si\n0.850681 0.392606 0.672905 Si\n0.768809 0.343160 0.349580 Si\n0.801138 0.387510 0.033878 Si\n0.987906 0.944308 0.605049 Si\n0.104691 0.913200 0.277673 Si\n0.478378 0.499859 0.027625 N\n0.067272 0.175157 0.909916 N\n0.667603 0.340370 0.986655 N\n0.941413 0.116749 0.818473 N\n0.121515 0.125922 0.583150 N\n0.890844 0.295335 0.610966 N\n0.961253 0.058057 0.488406 N\n0.212157 0.084835 0.245895 N\n0.828166 0.101384 0.307315 N\n0.862485 0.302508 0.091066 N\n0.764447 0.288799 0.724000 N\n0.962096 0.254649 0.394837 N\n0.060536 0.493163 0.684703 N\n0.742068 0.602961 0.323743 N\n0.999125 0.491852 0.011477 N\n0.040255 0.501401 0.847433 N\n0.036399 0.460377 0.508770 N\n0.126938 0.451964 0.165408 N\n0.193759 0.686001 0.922730 N\n0.110693 0.681542 0.579679 N\n0.024076 0.742087 0.242865 N\n0.995241 0.813732 0.072941 N\n0.105156 0.973092 0.161164 N\n0.814024 0.875908 0.751788 N\n0.781151 0.911096 0.409091 N\n0.553842 0.432054 0.866861 N\n0.523407 0.461342 0.524732 N\n0.514398 0.556541 0.200233 N\n0.440854 0.089550 0.826483 N\n0.441782 0.031347 0.497943 N\n0.551546 0.045690 0.180373 N\n0.329681 0.008469 0.070644 N\n0.260682 0.922382 0.738963 N\n0.292854 0.820106 0.414940 N\n0.712740 0.006050 0.578051 O\n0.745161 0.982903 0.901667 O\n0.657764 0.174232 0.266487 O\n0.559991 0.979868 0.672717 O\n0.434748 0.013798 0.341203 O\n0.591065 0.847563 0.985177 O\n0.568852 0.589751 0.651247 O\n0.476496 0.415311 0.364748 O\n",
"nsites": 78,
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"elements": [
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"Tm",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Sr-Tm",
"density": 4.599570771357809,
"density_atomic": 0.07692134229785176,
"volume": 1014.0228663453571,
"volume_molar": 7.828959532038984,
"formula_full": "Sr6 Tm6 Al8 Si16 N34 O8",
"formula_reduced": "Sr3Tm3Al4Si8N17O4",
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"spacegroup": 1
},
{
"id": "mp-777812",
"created_at": "2022-09-04T14:47:09.571118Z",
"structure_string": "Li6 Mn2 F12\n1.0\n4.475520 2.549780 0.000000\n-4.475520 2.549780 0.000000\n0.000000 0.440409 9.636684\nLi Mn F\n6 2 12\ndirect\n0.355692 0.668564 0.051123 Li\n0.993408 0.980499 0.749081 Li\n0.980499 0.993408 0.249081 Li\n0.324999 0.665562 0.448561 Li\n0.665562 0.324999 0.948561 Li\n0.668564 0.355692 0.551123 Li\n0.333274 0.665448 0.750294 Mn\n0.665448 0.333274 0.250294 Mn\n0.321748 0.362980 0.633230 F\n0.036017 0.355657 0.868543 F\n0.657713 0.668275 0.874717 F\n0.639389 0.974191 0.633727 F\n0.022098 0.680860 0.623726 F\n0.680860 0.022098 0.123726 F\n0.329985 0.960782 0.866721 F\n0.960782 0.329985 0.366721 F\n0.355657 0.036017 0.368543 F\n0.362980 0.321748 0.133230 F\n0.974191 0.639389 0.133727 F\n0.668275 0.657713 0.374717 F\n",
"nsites": 20,
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"elements": [
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"density": 2.865236022806194,
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"volume": 219.93980024029875,
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"formula_full": "Li6 Mn2 F12",
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"updated_at": "2021-11-28T01:37:55.149000Z",
"spacegroup": 9
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{
"id": "mp-1215968",
"created_at": "2022-09-04T14:47:09.569646Z",
"structure_string": "Y1 Be1 Cu4\n1.0\n2.529707 -4.381582 0.000000\n2.529707 4.381582 0.000000\n0.000000 0.000000 3.869766\nY Be Cu\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.333333 0.666667 0.000000 Be\n0.666667 0.333333 0.000000 Cu\n0.009247 0.504623 0.500000 Cu\n0.495377 0.504623 0.500000 Cu\n0.495377 0.990753 0.500000 Cu\n",
"nsites": 6,
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"volume": 85.78589103357753,
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"formula_full": "Y1 Be1 Cu4",
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"formula_anonymous": "ABC4",
"energy": -27.53454225,
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"spacegroup": 187
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{
"id": "mp-1014373",
"created_at": "2022-09-04T14:47:09.569092Z",
"structure_string": "Cr2 N4\n1.0\n0.000000 3.989030 3.989030\n3.989030 0.000000 3.989030\n3.989030 3.989030 0.000000\nCr N\n2 4\ndirect\n0.250000 0.250000 0.250000 Cr\n0.000000 0.000000 0.000000 Cr\n0.125000 0.125000 0.625000 N\n0.125000 0.625000 0.125000 N\n0.625000 0.125000 0.125000 N\n0.125000 0.125000 0.125000 N\n",
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{
"id": "mp-1207316",
"created_at": "2022-09-04T14:47:09.568187Z",
"structure_string": "Nd2 Cu1 Sb3\n1.0\n15.429748 0.000000 0.000000\n0.000000 15.429748 0.000000\n-0.000000 -0.000000 46.672180\nNd Cu Sb\n2 1 3\ndirect\n0.500000 0.500000 0.247195 Nd\n0.500000 0.500000 0.752805 Nd\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.695024 Sb\n0.500000 0.500000 0.304976 Sb\n0.500000 0.500000 0.000000 Sb\n",
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"formula_full": "Nd2 Cu1 Sb3",
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{
"id": "mp-977430",
"created_at": "2022-09-04T14:47:09.567176Z",
"structure_string": "Mg1 Nb1 Ru2\n1.0\n0.000000 3.142042 3.142042\n3.142042 0.000000 3.142042\n3.142042 3.142042 0.000000\nMg Nb Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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