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{
"id": "mp-26734",
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"structure_string": "Mn2 P4 O14\n1.0\n-4.976051 0.000000 0.000000\n-0.184831 6.622256 0.000000\n-0.230304 2.979819 -7.586592\nMn P O\n2 4 14\ndirect\n0.759054 0.787952 0.267253 Mn\n0.240946 0.212048 0.732747 Mn\n0.276861 0.456226 0.314380 P\n0.723139 0.543774 0.685620 P\n0.243647 0.103726 0.164990 P\n0.756353 0.896274 0.835010 P\n0.567209 0.525114 0.319528 O\n0.950734 0.048752 0.226016 O\n0.049266 0.951249 0.773984 O\n0.085303 0.649601 0.233919 O\n0.176295 0.287778 0.488804 O\n0.286133 0.338450 0.173514 O\n0.303367 0.136230 0.973819 O\n0.432791 0.474886 0.680472 O\n0.823705 0.712222 0.511196 O\n0.556929 0.056499 0.708977 O\n0.443071 0.943501 0.291023 O\n0.696633 0.863770 0.026181 O\n0.713867 0.661550 0.826486 O\n0.914697 0.350399 0.766081 O\n",
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{
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"updated_at": "2021-11-28T01:34:50.892000Z",
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},
{
"id": "mp-15974",
"created_at": "2022-09-04T14:40:26.584969Z",
"structure_string": "Mn2 Cr4 S8\n1.0\n0.000000 5.064874 5.064874\n5.064874 0.000000 5.064874\n5.064874 5.064874 0.000000\nMn Cr S\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Mn\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.885873 0.342381 0.885873 S\n0.364127 0.364127 0.907619 S\n0.364127 0.364127 0.364127 S\n0.907619 0.364127 0.364127 S\n0.885873 0.885873 0.885873 S\n0.342381 0.885873 0.885873 S\n0.364127 0.907619 0.364127 S\n0.885873 0.885873 0.342381 S\n",
"nsites": 14,
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"volume": 259.8579051383676,
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"formula_full": "Mn2 Cr4 S8",
"formula_reduced": "Mn(CrS2)2",
"formula_anonymous": "AB2C4",
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},
{
"id": "mp-1184731",
"created_at": "2022-09-04T14:40:26.588107Z",
"structure_string": "H2 Pb2\n1.0\n1.762484 -3.052713 0.000000\n1.762484 3.052713 0.000000\n0.000000 0.000000 7.446841\nH Pb\n2 2\ndirect\n0.666667 0.333333 0.536528 H\n0.333333 0.666667 0.036528 H\n0.666667 0.333333 0.838473 Pb\n0.333333 0.666667 0.338473 Pb\n",
"nsites": 4,
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"formula_full": "H2 Pb2",
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"spacegroup": 186
},
{
"id": "mp-7897",
"created_at": "2022-09-04T14:40:26.592538Z",
"structure_string": "K6 P2\n1.0\n2.869769 -4.970586 0.000000\n2.869769 4.970586 0.000000\n0.000000 0.000000 10.147232\nK P\n6 2\ndirect\n0.333333 0.666667 0.578151 K\n0.666667 0.333333 0.078151 K\n0.666667 0.333333 0.421849 K\n0.333333 0.666667 0.921849 K\n0.000000 0.000000 0.750000 K\n0.000000 0.000000 0.250000 K\n0.666667 0.333333 0.750000 P\n0.333333 0.666667 0.250000 P\n",
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"elements": [
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"density": 1.7009687848942099,
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"volume": 289.4890344725796,
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"updated_at": "2021-11-28T01:34:56.165000Z",
"spacegroup": 194
},
{
"id": "mp-1233527",
"created_at": "2022-09-04T14:40:26.601883Z",
"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n-0.064375 -6.063912 0.080892\n-5.566992 -0.078825 -0.009989\n-0.027566 0.110530 -8.360038\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.575423 0.528720 0.738669 Sr\n0.925954 0.056707 0.273700 Sr\n0.057157 0.969554 0.732959 Pr\n0.390805 0.474066 0.296838 Pr\n0.783408 0.614079 0.103421 Mg\n0.149419 0.446774 0.936981 Fe\n0.497036 0.008663 0.527744 Fe\n0.984000 0.507365 0.509017 Ru\n0.497278 0.015180 0.999729 Ru\n0.971981 0.397130 0.746792 O\n0.434334 0.121702 0.770792 O\n0.009971 0.593782 0.272212 O\n0.559391 0.836434 0.214063 O\n0.185309 0.214002 0.478745 O\n0.652763 0.302818 0.076463 O\n0.780377 0.844197 0.926557 O\n0.275422 0.711077 0.544869 O\n0.793432 0.800452 0.547724 O\n0.302269 0.740906 0.929261 O\n0.222065 0.197075 0.089164 O\n0.690300 0.309790 0.467633 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Fe-Mg-O-Pr-Ru-Sr",
"density": 5.810452059747056,
"density_atomic": 0.07443589381721996,
"volume": 282.1219565330439,
"volume_molar": 8.090372065374249,
"formula_full": "Sr2 Pr2 Mg1 Fe2 Ru2 O12",
"formula_reduced": "Sr2Pr2MgFe2(RuO6)2",
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"energy": -159.19577372,
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{
"id": "mp-4652",
"created_at": "2022-09-04T14:40:26.615162Z",
"structure_string": "Mn1 Rh2 Pb1\n1.0\n0.000000 3.207504 3.207504\n3.207504 0.000000 3.207504\n3.207504 3.207504 0.000000\nMn Rh Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n0.500000 0.500000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
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],
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"density": 11.773783542116345,
"density_atomic": 0.06060777988586232,
"volume": 65.99812775740793,
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"formula_full": "Mn1 Rh2 Pb1",
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"updated_at": "2021-11-28T01:34:48.149000Z",
"spacegroup": 225
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{
"id": "mp-1191113",
"created_at": "2022-09-04T14:40:26.619092Z",
"structure_string": "As2 H6 O2 F12\n1.0\n5.054744 0.000000 0.000000\n0.925593 6.465485 0.000000\n0.997864 0.337431 7.805193\nAs H O F\n2 6 2 12\ndirect\n0.440948 0.767179 0.758758 As\n0.559052 0.232821 0.241242 As\n0.094874 0.371409 0.732767 H\n0.905126 0.628591 0.267233 H\n0.054633 0.133348 0.685886 H\n0.945367 0.866652 0.314114 H\n0.877414 0.244214 0.854842 H\n0.122586 0.755786 0.145158 H\n0.964719 0.268598 0.734788 O\n0.035281 0.731402 0.265212 O\n0.309866 0.529629 0.740318 F\n0.690134 0.470371 0.259682 F\n0.182576 0.899101 0.637222 F\n0.817424 0.100899 0.362778 F\n0.202327 0.815516 0.947130 F\n0.797673 0.184484 0.052870 F\n0.552543 0.006438 0.778785 F\n0.447457 0.993562 0.221215 F\n0.678982 0.638555 0.885969 F\n0.321018 0.361445 0.114031 F\n0.656546 0.718983 0.569202 F\n0.343454 0.281017 0.430798 F\n",
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{
"id": "mp-1214887",
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"structure_string": "Al28 Cu8 Rh4\n1.0\n6.444531 0.000000 0.000000\n0.000000 6.444531 0.000000\n0.000000 0.000000 14.779154\nAl Cu Rh\n28 8 4\ndirect\n0.149021 0.649021 0.250000 Al\n0.850979 0.350979 0.750000 Al\n0.850979 0.350979 0.250000 Al\n0.350979 0.149021 0.250000 Al\n0.149021 0.649021 0.750000 Al\n0.649021 0.850979 0.750000 Al\n0.649021 0.850979 0.250000 Al\n0.350979 0.149021 0.750000 Al\n0.000000 0.000000 0.127489 Al\n0.000000 0.000000 0.872511 Al\n0.500000 0.500000 0.372511 Al\n0.500000 0.500000 0.627489 Al\n0.198504 0.412909 0.097648 Al\n0.801496 0.587091 0.902352 Al\n0.801496 0.587091 0.097648 Al\n0.587091 0.198504 0.097648 Al\n0.301496 0.912909 0.402352 Al\n0.198504 0.412909 0.902352 Al\n0.412909 0.801496 0.902352 Al\n0.698504 0.087091 0.597648 Al\n0.412909 0.801496 0.097648 Al\n0.698504 0.087091 0.402352 Al\n0.587091 0.198504 0.902352 Al\n0.301496 0.912909 0.597648 Al\n0.912909 0.698504 0.402352 Al\n0.087091 0.301496 0.597648 Al\n0.087091 0.301496 0.402352 Al\n0.912909 0.698504 0.597648 Al\n0.267678 0.094373 0.000000 Cu\n0.732322 0.905627 0.000000 Cu\n0.905627 0.267678 0.000000 Cu\n0.232322 0.594373 0.500000 Cu\n0.094373 0.732322 0.000000 Cu\n0.767678 0.405627 0.500000 Cu\n0.594373 0.767678 0.500000 Cu\n0.405627 0.232322 0.500000 Cu\n0.000000 0.000000 0.298064 Rh\n0.000000 0.000000 0.701936 Rh\n0.500000 0.500000 0.201936 Rh\n0.500000 0.500000 0.798064 Rh\n",
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"volume": 613.8075255363043,
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"formula_full": "Al28 Cu8 Rh4",
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"spacegroup": 128
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{
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"created_at": "2022-09-04T14:40:26.638074Z",
"structure_string": "Sr6 W2 N6\n1.0\n3.991128 -6.912836 0.000000\n3.991128 6.912836 0.000000\n0.000000 0.000000 5.384294\nSr W N\n6 2 6\ndirect\n0.902354 0.648115 0.250000 Sr\n0.745761 0.097646 0.250000 Sr\n0.351885 0.254239 0.250000 Sr\n0.097646 0.351885 0.750000 Sr\n0.254239 0.902354 0.750000 Sr\n0.648115 0.745761 0.750000 Sr\n0.666667 0.333333 0.750000 W\n0.333333 0.666667 0.250000 W\n0.883298 0.581972 0.750000 N\n0.698674 0.116702 0.750000 N\n0.418028 0.301326 0.750000 N\n0.116702 0.418028 0.250000 N\n0.301326 0.883298 0.250000 N\n0.581972 0.698674 0.250000 N\n",
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{
"id": "mp-1301773",
"created_at": "2022-09-04T14:40:26.930665Z",
"structure_string": "Zn4 Fe2 Ir2 O12\n1.0\n5.222073 -0.000573 -0.015812\n-0.000579 5.228375 -0.000108\n-0.007414 -0.000163 7.720763\nZn Fe Ir O\n4 2 2 12\ndirect\n0.991912 0.967549 0.246344 Zn\n0.507986 0.467334 0.253657 Zn\n0.492008 0.532668 0.746345 Zn\n0.008096 0.032453 0.753657 Zn\n0.000003 0.499987 0.000001 Fe\n0.500019 0.999996 0.499968 Fe\n0.999993 0.500002 0.500004 Ir\n0.500009 0.000000 0.999995 Ir\n0.118000 0.414336 0.743695 O\n0.176124 0.174082 0.061956 O\n0.168675 0.179475 0.430918 O\n0.331418 0.679360 0.069113 O\n0.323883 0.674207 0.438148 O\n0.381995 0.914329 0.756227 O\n0.618006 0.085672 0.243776 O\n0.676121 0.325792 0.561853 O\n0.668566 0.320639 0.930895 O\n0.823861 0.825933 0.938052 O\n0.831331 0.820518 0.569085 O\n0.881994 0.585668 0.256309 O\n",
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{
"id": "mp-1079732",
"created_at": "2022-09-04T14:40:26.931769Z",
"structure_string": "Te1 Br6 N2\n1.0\n0.000000 5.405049 5.405049\n5.405049 0.000000 5.405049\n5.405049 5.405049 0.000000\nTe Br N\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Te\n0.760532 0.760532 0.239468 Br\n0.239468 0.760532 0.239468 Br\n0.760532 0.239468 0.239468 Br\n0.239468 0.239468 0.760532 Br\n0.760532 0.239468 0.760532 Br\n0.239468 0.760532 0.760532 Br\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Te",
"Br",
"N"
],
"chemical_system": "Br-N-Te",
"density": 3.339023679111519,
"density_atomic": 0.028497949165164765,
"volume": 315.8121992512146,
"volume_molar": 21.131839084622012,
"formula_full": "Te1 Br6 N2",
"formula_reduced": "Te(Br3N)2",
"formula_anonymous": "AB2C6",
"energy": -23.821025,
"energy_per_atom": -2.6467805555555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.895025,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0811967,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.492000Z",
"spacegroup": 225
}
]
}