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{
"id": "mp-1178469",
"created_at": "2022-09-04T14:41:23.740067Z",
"structure_string": "Cu6 O2 F10\n1.0\n5.385255 0.000000 0.000000\n1.499764 5.541522 0.000000\n1.883217 0.969817 6.916149\nCu O F\n6 2 10\ndirect\n0.311796 0.308811 0.161090 Cu\n0.000000 0.000000 0.000000 Cu\n0.340345 0.343434 0.669765 Cu\n0.000000 0.000000 0.500000 Cu\n0.659655 0.656566 0.330235 Cu\n0.688204 0.691189 0.838910 Cu\n0.092014 0.091869 0.204820 O\n0.907986 0.908131 0.795180 O\n0.460070 0.464452 0.849263 F\n0.539930 0.535548 0.150737 F\n0.014761 0.597593 0.175841 F\n0.366274 0.956945 0.856965 F\n0.633726 0.043055 0.143035 F\n0.227855 0.223899 0.488023 F\n0.689918 0.281308 0.515821 F\n0.985239 0.402407 0.824159 F\n0.310082 0.718692 0.484179 F\n0.772145 0.776101 0.511977 F\n",
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"spacegroup": 2
},
{
"id": "mp-673283",
"created_at": "2022-09-04T14:41:23.741780Z",
"structure_string": "Ba8 H16 O16\n1.0\n9.492266 0.000000 0.000000\n-0.038059 8.141131 0.000000\n-0.963889 -0.131703 6.800184\nBa H O\n8 16 16\ndirect\n0.263532 0.138180 0.902224 Ba\n0.758372 0.355875 0.399808 Ba\n0.756597 0.852941 0.096958 Ba\n0.257096 0.648881 0.594226 Ba\n0.290139 0.075399 0.346266 Ba\n0.783250 0.446505 0.829066 Ba\n0.720585 0.961700 0.678119 Ba\n0.210757 0.554161 0.184373 Ba\n0.186390 0.047284 0.625863 H\n0.858856 0.384835 0.120247 H\n0.633487 0.893942 0.378359 H\n0.306650 0.545661 0.885310 H\n0.343447 0.844687 0.175506 H\n0.907788 0.684872 0.685882 H\n0.772097 0.155314 0.976997 H\n0.277915 0.354461 0.489754 H\n0.112341 0.818014 0.935382 H\n0.623203 0.673985 0.453723 H\n0.120206 0.234042 0.125362 H\n0.456933 0.238739 0.642969 H\n0.951632 0.852773 0.373465 H\n0.449976 0.780496 0.871159 H\n0.047843 0.287341 0.623672 H\n0.538298 0.348803 0.124946 H\n0.315514 0.995039 0.630408 O\n0.808537 0.498840 0.124141 O\n0.688956 0.007552 0.383550 O\n0.194703 0.468891 0.885072 O\n0.353309 0.870750 0.077006 O\n0.857251 0.628573 0.596036 O\n0.653396 0.130927 0.908065 O\n0.150236 0.370030 0.424776 O\n0.986553 0.838889 0.875403 O\n0.501698 0.684969 0.385749 O\n0.986930 0.188271 0.116728 O\n0.500679 0.339421 0.599854 O\n0.057194 0.807381 0.325766 O\n0.538549 0.710805 0.826745 O\n0.969880 0.208705 0.671077 O\n0.438213 0.295926 0.175335 O\n",
"nsites": 40,
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"elements": [
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"density": 4.331385100614274,
"density_atomic": 0.07611752951961272,
"volume": 525.5031298630555,
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"formula_full": "Ba8 H16 O16",
"formula_reduced": "Ba(HO)2",
"formula_anonymous": "AB2C2",
"energy": -196.09164272,
"energy_per_atom": -4.902291068,
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"spacegroup": 1
},
{
"id": "mp-1183467",
"created_at": "2022-09-04T14:41:23.745874Z",
"structure_string": "Ca1 Ce1 Rh2\n1.0\n0.000000 3.455386 3.455386\n3.455386 0.000000 3.455386\n3.455386 3.455386 0.000000\nCa Ce Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ce\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 4,
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"elements": [
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"density": 7.768234444921355,
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"volume": 82.5124919887021,
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"formula_full": "Ca1 Ce1 Rh2",
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"spacegroup": 225
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{
"id": "mp-770686",
"created_at": "2022-09-04T14:41:23.761505Z",
"structure_string": "Li12 Mn4 Al8 O24\n1.0\n5.600107 0.000000 0.000000\n0.000000 9.788297 0.000000\n0.000000 6.493407 9.251723\nLi Mn Al O\n12 4 8 24\ndirect\n0.244441 0.426126 0.963676 Li\n0.002497 0.245091 0.235606 Li\n0.744441 0.573874 0.536324 Li\n0.753329 0.078566 0.134190 Li\n0.497503 0.245091 0.735606 Li\n0.253329 0.921434 0.365810 Li\n0.746671 0.078566 0.634190 Li\n0.502497 0.754909 0.264394 Li\n0.246671 0.921434 0.865810 Li\n0.255559 0.426126 0.463676 Li\n0.997503 0.754909 0.764394 Li\n0.755559 0.573874 0.036324 Li\n0.502582 0.248142 0.243441 Mn\n0.997418 0.248142 0.743441 Mn\n0.002582 0.751858 0.256559 Mn\n0.497418 0.751858 0.756559 Mn\n0.236336 0.623847 0.605266 Al\n0.736336 0.376153 0.894734 Al\n0.741591 0.872942 0.478242 Al\n0.241591 0.127058 0.021758 Al\n0.758409 0.872942 0.978242 Al\n0.258409 0.127058 0.521758 Al\n0.263664 0.623847 0.105266 Al\n0.763664 0.376153 0.394734 Al\n0.722028 0.572528 0.867424 O\n0.243364 0.611493 0.767935 O\n0.493452 0.742069 0.498501 O\n0.993452 0.257931 0.001499 O\n0.743364 0.388507 0.732065 O\n0.747118 0.892808 0.624421 O\n0.493920 0.246832 0.012994 O\n0.222028 0.427472 0.632576 O\n0.724393 0.067298 0.308384 O\n0.224393 0.932702 0.191616 O\n0.993920 0.753168 0.487006 O\n0.247118 0.107192 0.875579 O\n0.752882 0.892808 0.124421 O\n0.006080 0.246832 0.512994 O\n0.775607 0.067298 0.808384 O\n0.275607 0.932702 0.691616 O\n0.777972 0.572528 0.367424 O\n0.506080 0.753168 0.987006 O\n0.252882 0.107192 0.375579 O\n0.256636 0.611493 0.267935 O\n0.006548 0.742069 0.998501 O\n0.506548 0.257931 0.501499 O\n0.756636 0.388507 0.232065 O\n0.277972 0.427472 0.132576 O\n",
"nsites": 48,
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"elements": [
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"Al",
"O"
],
"chemical_system": "Al-Li-Mn-O",
"density": 2.9563377589620146,
"density_atomic": 0.09464880880764524,
"volume": 507.13791969162963,
"volume_molar": 6.3626165356595195,
"formula_full": "Li12 Mn4 Al8 O24",
"formula_reduced": "Li3MnAl2O6",
"formula_anonymous": "AB2C3D6",
"energy": -337.9967446,
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"spacegroup": 14
},
{
"id": "mp-1227678",
"created_at": "2022-09-04T14:41:23.770728Z",
"structure_string": "Ba1 La4 Ti1 Cr4 O15\n1.0\n2.796230 1.614385 -2.283206\n2.800479 1.616575 4.572873\n8.342378 -11.215057 2.286897\nBa La Ti Cr O\n1 4 1 4 15\ndirect\n0.499999 0.500005 0.000001 Ba\n0.500016 0.896888 0.206403 La\n0.499949 0.103122 0.793590 La\n0.500009 0.300962 0.398090 La\n0.500020 0.699014 0.601911 La\n0.999997 0.000002 0.999998 Ti\n0.999999 0.600476 0.799030 Cr\n0.999999 0.799473 0.401116 Cr\n0.999999 0.399535 0.200971 Cr\n0.999999 0.200525 0.598887 Cr\n0.500002 0.999996 0.000003 O\n0.000016 0.499993 0.500001 O\n0.000004 0.999987 0.500006 O\n0.499996 0.605364 0.789347 O\n0.500002 0.394648 0.210654 O\n0.499999 0.801154 0.397624 O\n0.500002 0.198836 0.602383 O\n0.000048 0.288239 0.896120 O\n0.999962 0.711759 0.103874 O\n0.999961 0.815658 0.896113 O\n0.000051 0.184333 0.103887 O\n0.000010 0.901001 0.699237 O\n0.999983 0.099006 0.300763 O\n0.999980 0.399769 0.699229 O\n0.000000 0.600255 0.300765 O\n",
"nsites": 25,
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"elements": [
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"O"
],
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"density_atomic": 0.08130319060434084,
"volume": 307.4910075997095,
"volume_molar": 7.407016520798723,
"formula_full": "Ba1 La4 Ti1 Cr4 O15",
"formula_reduced": "BaLa4TiCr4O15",
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"energy": -222.35809282,
"energy_per_atom": -8.8943237128,
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"spacegroup": 65
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{
"id": "mp-1539446",
"created_at": "2022-09-04T14:41:23.779255Z",
"structure_string": "Cs4 Pt2 Cl8\n1.0\n7.538783 0.100537 0.000000\n-0.098422 7.538811 0.000000\n0.000000 0.000000 9.665089\nCs Pt Cl\n4 2 8\ndirect\n0.500084 0.999967 0.750000 Cs\n0.000033 0.499916 0.250000 Cs\n0.499916 0.000033 0.250000 Cs\n0.999967 0.500084 0.750000 Cs\n0.000000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.781341 0.781341 0.500001 Cl\n0.781341 0.781341 0.999999 Cl\n0.218720 0.781280 0.000000 Cl\n0.781280 0.218720 0.500000 Cl\n0.781280 0.218720 0.000000 Cl\n0.218659 0.218659 0.499999 Cl\n0.218659 0.218659 0.000001 Cl\n0.218720 0.781280 0.500000 Cl\n",
"nsites": 14,
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],
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"density": 3.6433399581102313,
"density_atomic": 0.02548252584044515,
"volume": 549.396087642913,
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"formula_full": "Cs4 Pt2 Cl8",
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{
"id": "mp-569106",
"created_at": "2022-09-04T14:41:23.793710Z",
"structure_string": "Yb4 Cd2 Sb4\n1.0\n2.329097 -8.760383 0.000000\n2.329097 8.760383 0.000000\n0.000000 0.000000 7.260548\nYb Cd Sb\n4 2 4\ndirect\n0.479014 0.520986 0.721041 Yb\n0.520986 0.479014 0.221041 Yb\n0.697361 0.302639 0.530714 Yb\n0.302639 0.697361 0.030714 Yb\n0.901442 0.098558 0.395280 Cd\n0.098558 0.901442 0.895280 Cd\n0.320698 0.679302 0.511946 Sb\n0.679302 0.320698 0.011946 Sb\n0.067979 0.932021 0.498529 Sb\n0.932021 0.067979 0.998529 Sb\n",
"nsites": 10,
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"volume": 296.28527376028603,
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"formula_full": "Yb4 Cd2 Sb4",
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"formula_anonymous": "AB2C2",
"energy": -33.19135289,
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{
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"created_at": "2022-09-04T14:41:23.800451Z",
"structure_string": "Mg2 Al4 O8\n1.0\n0.000000 4.085367 4.085367\n4.085367 0.000000 4.085367\n4.085367 4.085367 0.000000\nMg Al O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.625000 0.125000 0.125000 Al\n0.125000 0.125000 0.125000 Al\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.361371 0.361371 0.361371 O\n0.334114 0.888629 0.888629 O\n0.888629 0.888629 0.334114 O\n0.888629 0.334114 0.888629 O\n0.361371 0.361371 0.915886 O\n0.361371 0.915886 0.361371 O\n0.888629 0.888629 0.888629 O\n0.915886 0.361371 0.361371 O\n",
"nsites": 14,
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"elements": [
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"volume": 136.37137682077625,
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"formula_full": "Mg2 Al4 O8",
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"formula_anonymous": "AB2C4",
"energy": -105.00695067,
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"spacegroup": 227
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{
"id": "mp-27257",
"created_at": "2022-09-04T14:41:23.777812Z",
"structure_string": "P4 Br12\n1.0\n6.961028 0.000000 0.000000\n0.000000 9.355272 0.000000\n0.000000 0.000000 10.970765\nP Br\n4 12\ndirect\n0.028399 0.049414 0.250000 P\n0.528399 0.450586 0.750000 P\n0.471601 0.549414 0.250000 P\n0.971601 0.950586 0.750000 P\n0.138460 0.178739 0.091558 Br\n0.638460 0.321261 0.908442 Br\n0.361540 0.678739 0.408442 Br\n0.861540 0.821261 0.591558 Br\n0.861540 0.821261 0.908442 Br\n0.361540 0.678739 0.091558 Br\n0.638460 0.321261 0.591558 Br\n0.138460 0.178739 0.408442 Br\n0.713560 0.104587 0.250000 Br\n0.213560 0.395413 0.750000 Br\n0.786440 0.604587 0.250000 Br\n0.286440 0.895413 0.750000 Br\n",
"nsites": 16,
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"elements": [
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"density": 2.51656289810673,
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"volume": 714.4415629929972,
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"formula_full": "P4 Br12",
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{
"id": "mp-849695",
"created_at": "2022-09-04T14:41:23.793761Z",
"structure_string": "Li4 Fe2 O6\n1.0\n1.447712 6.222781 0.000000\n-1.447712 6.222781 0.000000\n0.000000 1.445513 5.684964\nLi Fe O\n4 2 6\ndirect\n0.839918 0.839918 0.840408 Li\n0.160082 0.160082 0.159592 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.838887 0.838887 0.327014 Fe\n0.161113 0.161113 0.672986 Fe\n0.674234 0.674234 0.436279 O\n0.985587 0.985587 0.259680 O\n0.014413 0.014413 0.740320 O\n0.670059 0.670059 0.885106 O\n0.325766 0.325766 0.563721 O\n0.329941 0.329941 0.114894 O\n",
"nsites": 12,
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"elements": [
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"volume": 102.4293474135883,
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"formula_full": "Li4 Fe2 O6",
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"formula_anonymous": "AB2C3",
"energy": -76.10550133,
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"spacegroup": 12
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{
"id": "mp-582055",
"created_at": "2022-09-04T14:41:23.800383Z",
"structure_string": "La7 Ni16\n1.0\n-3.667055 3.667055 7.220388\n3.667055 -3.667055 7.220388\n3.667055 3.667055 -7.220388\nLa Ni\n7 16\ndirect\n0.092916 0.092916 0.390656 La\n0.702259 0.702259 0.609344 La\n0.907084 0.297741 0.000000 La\n0.750000 0.250000 0.500000 La\n0.500000 0.500000 0.000000 La\n0.297741 0.907084 0.000000 La\n0.250000 0.750000 0.500000 La\n0.431875 0.195800 0.000000 Ni\n0.682153 0.933476 0.483695 Ni\n0.933476 0.682153 0.483695 Ni\n0.195800 0.431875 0.000000 Ni\n0.317847 0.801541 0.251322 Ni\n0.941294 0.661432 0.000000 Ni\n0.804200 0.804200 0.236075 Ni\n0.066524 0.550219 0.748678 Ni\n0.058706 0.058706 0.720138 Ni\n0.661432 0.941294 0.000000 Ni\n0.568125 0.568125 0.763925 Ni\n0.801541 0.317847 0.251322 Ni\n0.550219 0.066524 0.748678 Ni\n0.198459 0.449781 0.516305 Ni\n0.338568 0.338568 0.279862 Ni\n0.449781 0.198459 0.516305 Ni\n",
"nsites": 23,
"nelements": 2,
"elements": [
"La",
"Ni"
],
"chemical_system": "La-Ni",
"density": 8.172458654327334,
"density_atomic": 0.05922055340274041,
"volume": 388.3786739307249,
"volume_molar": 10.169004533012906,
"formula_full": "La7 Ni16",
"formula_reduced": "La7Ni16",
"formula_anonymous": "A7B16",
"energy": -134.97314006,
"energy_per_atom": -5.868397393913043,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.97314006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4247418,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.669000Z",
"spacegroup": 121
},
{
"id": "mp-755707",
"created_at": "2022-09-04T14:41:23.805519Z",
"structure_string": "K3 Li1 Ti7 O16\n1.0\n7.106907 0.000000 0.000000\n-3.016412 6.472349 0.000000\n-1.019875 -1.616285 7.981839\nK Li Ti O\n3 1 7 16\ndirect\n0.730200 0.266870 0.036081 K\n0.439527 0.564190 0.006907 K\n0.161695 0.875948 0.031916 K\n0.530765 0.156031 0.373786 Li\n0.768978 0.909985 0.357828 Ti\n0.716753 0.589839 0.627222 Ti\n0.963432 0.342921 0.628302 Ti\n0.472514 0.849179 0.626268 Ti\n0.033457 0.657707 0.381751 Ti\n0.285536 0.393695 0.358172 Ti\n0.224137 0.095928 0.626980 Ti\n0.866336 0.733326 0.233753 O\n0.958526 0.830504 0.579213 O\n0.615127 0.960761 0.206226 O\n0.807318 0.430244 0.446076 O\n0.546043 0.671105 0.433885 O\n0.290469 0.917442 0.445048 O\n0.870205 0.495456 0.775383 O\n0.627050 0.752491 0.767759 O\n0.446061 0.337415 0.566371 O\n0.125719 0.508195 0.233654 O\n0.712987 0.070771 0.567199 O\n0.362782 0.266534 0.206214 O\n0.205483 0.584106 0.578659 O\n0.391295 0.016881 0.773596 O\n0.044650 0.169451 0.428349 O\n0.131227 0.256300 0.766496 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"K",
"Li",
"Ti",
"O"
],
"chemical_system": "K-Li-O-Ti",
"density": 3.23510920906641,
"density_atomic": 0.07353908826438213,
"volume": 367.1516826933135,
"volume_molar": 8.18903375351848,
"formula_full": "K3 Li1 Ti7 O16",
"formula_reduced": "K3LiTi7O16",
"formula_anonymous": "AB3C7D16",
"energy": -227.30575595,
"energy_per_atom": -8.418731701851852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.31375595,
"band_gap": 2.8256,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.52e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.231000Z",
"spacegroup": 1
}
]
}