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{
"id": "mp-1217806",
"created_at": "2022-09-04T14:39:06.673338Z",
"structure_string": "Tb8 Gd4 Ga20 O48\n1.0\n-6.232927 6.232927 6.232188\n6.232927 -6.232927 6.232188\n6.232927 6.232927 -6.232188\nTb Gd Ga O\n8 4 20 48\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.750000 0.500000 Tb\n0.750044 0.875000 0.375044 Tb\n0.499956 0.375000 0.624956 Tb\n0.625000 0.500044 0.375044 Tb\n0.125000 0.249956 0.624956 Tb\n0.750000 0.250000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000127 0.375000 0.125127 Gd\n0.249873 0.875000 0.874873 Gd\n0.125000 0.750127 0.125127 Gd\n0.625000 0.999873 0.874873 Gd\n0.749564 0.375000 0.874564 Ga\n0.500436 0.875000 0.125436 Ga\n0.125000 0.000224 0.375224 Ga\n0.625000 0.749776 0.624776 Ga\n0.250189 0.250189 0.000000 Ga\n0.999811 0.499811 0.500000 Ga\n0.999776 0.875000 0.624776 Ga\n0.250224 0.375000 0.375224 Ga\n0.625000 0.250436 0.125436 Ga\n0.125000 0.499564 0.874564 Ga\n0.500189 0.000189 0.500000 Ga\n0.749811 0.749811 0.000000 Ga\n0.375518 0.625145 0.250252 Ga\n0.875107 0.124855 0.250372 Ga\n0.874482 0.624735 0.749628 Ga\n0.374893 0.125266 0.749748 Ga\n0.874735 0.625107 0.250252 Ga\n0.375265 0.125518 0.250372 Ga\n0.875145 0.124893 0.749628 Ga\n0.374855 0.624482 0.749748 Ga\n0.253514 0.530952 0.334078 O\n0.053126 0.219048 0.222562 O\n0.996486 0.830564 0.777438 O\n0.196874 0.919436 0.665922 O\n0.079551 0.651434 0.871335 O\n0.170449 0.541784 0.071883 O\n0.780099 0.208216 0.128665 O\n0.469901 0.098566 0.928117 O\n0.793332 0.947411 0.045314 O\n0.902097 0.748018 0.954686 O\n0.347903 0.802589 0.345920 O\n0.456668 0.001982 0.654080 O\n0.498104 0.719925 0.167377 O\n0.697452 0.030075 0.278179 O\n0.751896 0.419273 0.721821 O\n0.552548 0.330727 0.832623 O\n0.669131 0.596764 0.626832 O\n0.580869 0.707701 0.427633 O\n0.969932 0.042299 0.373168 O\n0.280068 0.153236 0.572367 O\n0.957686 0.302622 0.455770 O\n0.846851 0.501916 0.544230 O\n0.403149 0.447379 0.155065 O\n0.292314 0.248084 0.844935 O\n0.669273 0.447452 0.167377 O\n0.580727 0.248104 0.278179 O\n0.969925 0.302548 0.721821 O\n0.280075 0.501896 0.832623 O\n0.957701 0.030068 0.626832 O\n0.846764 0.719932 0.427633 O\n0.403236 0.330869 0.373168 O\n0.292299 0.419131 0.572367 O\n0.498084 0.153149 0.455770 O\n0.697379 0.042314 0.544230 O\n0.751916 0.707686 0.155065 O\n0.552622 0.596851 0.844935 O\n0.080564 0.803126 0.334078 O\n0.169436 0.003514 0.222562 O\n0.780952 0.946874 0.777438 O\n0.469048 0.746486 0.665922 O\n0.791784 0.219901 0.871335 O\n0.901434 0.530099 0.071883 O\n0.348566 0.920449 0.128665 O\n0.458216 0.829551 0.928117 O\n0.251982 0.097903 0.045314 O\n0.052589 0.206668 0.954686 O\n0.998018 0.543332 0.345920 O\n0.197411 0.652097 0.654080 O\n",
"nsites": 80,
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"elements": [
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],
"chemical_system": "Ga-Gd-O-Tb",
"density": 6.966161803595334,
"density_atomic": 0.08260481615086222,
"volume": 968.4665341291359,
"volume_molar": 7.29030223734375,
"formula_full": "Tb8 Gd4 Ga20 O48",
"formula_reduced": "Tb2GdGa5O12",
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"energy": -628.05986642,
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"energy_uncorrected": -595.08386642,
"band_gap": 3.5199000000000003,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.420000Z",
"spacegroup": 98
},
{
"id": "mp-27252",
"created_at": "2022-09-04T14:39:06.673206Z",
"structure_string": "Tl4 Cd4 I12\n1.0\n4.497421 0.000000 0.000000\n0.000000 10.395807 0.000000\n0.000000 0.000000 16.637704\nTl Cd I\n4 4 12\ndirect\n0.250000 0.452597 0.175346 Tl\n0.750000 0.547403 0.824654 Tl\n0.250000 0.952597 0.324654 Tl\n0.750000 0.047403 0.675346 Tl\n0.250000 0.167771 0.945953 Cd\n0.750000 0.832229 0.054047 Cd\n0.250000 0.667771 0.554047 Cd\n0.750000 0.332229 0.445953 Cd\n0.750000 0.481257 0.605300 I\n0.250000 0.518743 0.394700 I\n0.750000 0.981257 0.894700 I\n0.250000 0.018743 0.105300 I\n0.750000 0.335893 0.010295 I\n0.250000 0.664107 0.989705 I\n0.750000 0.835893 0.489705 I\n0.250000 0.164107 0.510295 I\n0.750000 0.210152 0.287906 I\n0.250000 0.789848 0.712094 I\n0.750000 0.710152 0.212094 I\n0.250000 0.289848 0.787906 I\n",
"nsites": 20,
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"elements": [
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"Cd",
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],
"chemical_system": "Cd-I-Tl",
"density": 5.955839094947377,
"density_atomic": 0.025710756219511136,
"volume": 777.8845487563913,
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"formula_full": "Tl4 Cd4 I12",
"formula_reduced": "TlCdI3",
"formula_anonymous": "ABC3",
"energy": -48.145107450000005,
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"updated_at": "2021-11-28T01:34:43.061000Z",
"spacegroup": 62
},
{
"id": "mp-1215707",
"created_at": "2022-09-04T14:39:06.669434Z",
"structure_string": "Zr10 Cr1 Sb5\n1.0\n0.000000 0.000000 5.583447\n-5.616245 5.616245 2.791724\n-5.616245 -5.616245 -2.791724\nZr Cr Sb\n10 1 5\ndirect\n0.411308 0.863548 0.709816 Zr\n0.565040 0.136452 0.290184 Zr\n0.934960 0.290184 0.136452 Zr\n0.088692 0.709816 0.863548 Zr\n0.701492 0.709816 0.136452 Zr\n0.274856 0.290184 0.863548 Zr\n0.798508 0.136452 0.709816 Zr\n0.225144 0.863548 0.290184 Zr\n0.250000 0.500000 0.500000 Zr\n0.750000 0.500000 0.500000 Zr\n0.250000 0.000000 0.000000 Cr\n0.336794 0.500000 0.173588 Sb\n0.663206 0.500000 0.826412 Sb\n0.836794 0.826412 0.500000 Sb\n0.163206 0.173588 0.500000 Sb\n0.750000 0.000000 0.000000 Sb\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cr-Sb-Zr",
"density": 7.415890410542888,
"density_atomic": 0.04542505889440868,
"volume": 352.22849214554174,
"volume_molar": 13.257309746143793,
"formula_full": "Zr10 Cr1 Sb5",
"formula_reduced": "Zr10CrSb5",
"formula_anonymous": "AB5C10",
"energy": -126.09100419,
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"updated_at": "2021-11-28T01:34:36.614000Z",
"spacegroup": 97
},
{
"id": "mp-3348",
"created_at": "2022-09-04T14:39:06.665869Z",
"structure_string": "Li4 B4 Ir4\n1.0\n0.000000 4.614286 5.257841\n3.094645 0.000000 5.257841\n3.094645 4.614286 0.000000\nLi B Ir\n4 4 4\ndirect\n0.125000 0.625000 0.625000 Li\n0.625000 0.625000 0.625000 Li\n0.625000 0.625000 0.125000 Li\n0.625000 0.125000 0.625000 Li\n0.426317 0.073683 0.426317 B\n0.176317 0.823683 0.176317 B\n0.073683 0.426317 0.073683 B\n0.823683 0.176317 0.823683 B\n0.383108 0.383108 0.116892 Ir\n0.866892 0.866892 0.133108 Ir\n0.133108 0.133108 0.866892 Ir\n0.116892 0.116892 0.383108 Ir\n",
"nsites": 12,
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"elements": [
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"B",
"Ir"
],
"chemical_system": "B-Ir-Li",
"density": 9.287770568520017,
"density_atomic": 0.07991502802252964,
"volume": 150.15949186199322,
"volume_molar": 7.535679970358314,
"formula_full": "Li4 B4 Ir4",
"formula_reduced": "LiBIr",
"formula_anonymous": "ABC",
"energy": -75.87292798,
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},
{
"id": "mp-1360171",
"created_at": "2022-09-04T14:39:06.664780Z",
"structure_string": "Sr4 Y2 V2 Cu4 O14\n1.0\n-2.791870 2.828541 11.996219\n2.791870 -2.828541 11.996219\n2.791870 2.828541 -11.996219\nSr Y V Cu O\n4 2 2 4 14\ndirect\n0.163976 0.655044 0.531374 Sr\n0.836024 0.367398 0.491068 Sr\n0.623670 0.155044 0.491068 Sr\n0.376330 0.867398 0.531374 Sr\n0.500000 0.015524 0.515524 Y\n0.000000 0.515524 0.515524 Y\n0.826584 0.718645 0.045228 V\n0.173416 0.218645 0.892061 V\n0.065121 0.080360 0.013206 Cu\n0.934879 0.948085 0.015240 Cu\n0.567154 0.580360 0.015240 Cu\n0.432846 0.448085 0.013206 Cu\n0.128078 0.872760 0.500838 O\n0.871922 0.372760 0.744682 O\n0.308839 0.822336 0.005185 O\n0.691161 0.696347 0.513497 O\n0.317151 0.322336 0.513497 O\n0.682849 0.196347 0.005185 O\n0.818888 0.332549 0.022915 O\n0.181112 0.204027 0.513661 O\n0.809634 0.832549 0.513661 O\n0.190366 0.704027 0.022915 O\n0.642433 0.718776 0.997610 O\n0.357567 0.355178 0.076343 O\n0.221165 0.218776 0.076343 O\n0.778835 0.855178 0.997610 O\n",
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],
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"density": 4.856955153734498,
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"volume": 378.93266756080845,
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"formula_full": "Sr4 Y2 V2 Cu4 O14",
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"updated_at": "2021-11-28T01:34:23.560000Z",
"spacegroup": 46
},
{
"id": "mp-1214673",
"created_at": "2022-09-04T14:39:06.662251Z",
"structure_string": "Ba2 La2 Tl1 Cu2 O9\n1.0\n-1.913027 1.913027 16.268136\n1.913027 -1.913027 16.268136\n1.913027 1.913027 -16.268136\nBa La Tl Cu O\n2 2 1 2 9\ndirect\n0.416946 0.416946 0.000000 Ba\n0.583054 0.583054 0.000000 Ba\n0.295127 0.295127 0.000000 La\n0.704873 0.704873 0.000000 La\n0.000000 0.000000 0.000000 Tl\n0.150113 0.150113 0.000000 Cu\n0.849887 0.849887 0.000000 Cu\n0.065400 0.065400 0.000000 O\n0.934600 0.934600 0.000000 O\n0.222464 0.222464 0.000000 O\n0.777536 0.777536 0.000000 O\n0.500000 0.500000 0.000000 O\n0.653035 0.153035 0.500000 O\n0.346965 0.846965 0.500000 O\n0.153035 0.653035 0.500000 O\n0.846965 0.346965 0.500000 O\n",
"nsites": 16,
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"formula_full": "Ba2 La2 Tl1 Cu2 O9",
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"spacegroup": 139
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{
"id": "mp-29820",
"created_at": "2022-09-04T14:39:06.659311Z",
"structure_string": "Ca24 Al16 N32\n1.0\n5.856336 0.000000 0.000000\n0.000000 10.751856 0.000000\n0.000000 0.000000 15.916668\nCa Al N\n24 16 32\ndirect\n0.722547 0.766779 0.558861 Ca\n0.222547 0.733221 0.441139 Ca\n0.277453 0.266779 0.941139 Ca\n0.777453 0.233221 0.058861 Ca\n0.998465 0.509810 0.573255 Ca\n0.498465 0.990190 0.426745 Ca\n0.001535 0.009810 0.926745 Ca\n0.501535 0.490190 0.073255 Ca\n0.036064 0.972176 0.703779 Ca\n0.536064 0.527824 0.296221 Ca\n0.963936 0.472176 0.796221 Ca\n0.463936 0.027824 0.203779 Ca\n0.206714 0.758622 0.061812 Ca\n0.706714 0.741378 0.938188 Ca\n0.793286 0.258622 0.438188 Ca\n0.293286 0.241378 0.561812 Ca\n0.238930 0.736292 0.833436 Ca\n0.738930 0.763708 0.166564 Ca\n0.761070 0.236292 0.666564 Ca\n0.261070 0.263708 0.333436 Ca\n0.467404 0.490507 0.679694 Ca\n0.967404 0.009493 0.320306 Ca\n0.532596 0.990507 0.820306 Ca\n0.032596 0.509493 0.179694 Ca\n0.013532 0.991163 0.507041 Al\n0.513532 0.508837 0.492959 Al\n0.986468 0.491163 0.992959 Al\n0.486468 0.008837 0.007041 Al\n0.255411 0.249535 0.748588 Al\n0.755411 0.250465 0.251412 Al\n0.744589 0.749535 0.751412 Al\n0.244589 0.750465 0.248588 Al\n0.262752 0.756161 0.628495 Al\n0.762752 0.743839 0.371505 Al\n0.737248 0.256161 0.871505 Al\n0.237248 0.243839 0.128495 Al\n0.492584 0.981588 0.631016 Al\n0.992584 0.518412 0.368984 Al\n0.507416 0.481588 0.868984 Al\n0.007416 0.018412 0.131016 Al\n0.881245 0.864872 0.827872 N\n0.381245 0.635128 0.172128 N\n0.118755 0.364872 0.672128 N\n0.618755 0.135128 0.327872 N\n0.976942 0.707553 0.671889 N\n0.476942 0.792447 0.328111 N\n0.023058 0.207553 0.828111 N\n0.523058 0.292447 0.171889 N\n0.128936 0.887453 0.190915 N\n0.628936 0.612547 0.809085 N\n0.871064 0.387453 0.309085 N\n0.371064 0.112547 0.690915 N\n0.218461 0.526402 0.911143 N\n0.718461 0.973598 0.088857 N\n0.781539 0.026402 0.588857 N\n0.281539 0.473598 0.411143 N\n0.274088 0.904411 0.555389 N\n0.774088 0.595589 0.444611 N\n0.725912 0.404411 0.944611 N\n0.225912 0.095589 0.055389 N\n0.370402 0.873299 0.942251 N\n0.870402 0.626701 0.057749 N\n0.629598 0.373299 0.557749 N\n0.129598 0.126701 0.442251 N\n0.380060 0.627067 0.565663 N\n0.880060 0.872933 0.434337 N\n0.619940 0.127067 0.934337 N\n0.119940 0.372933 0.065663 N\n0.480321 0.833410 0.703683 N\n0.980321 0.666590 0.296317 N\n0.519679 0.333410 0.796317 N\n0.019679 0.166590 0.203683 N\n",
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"formula_full": "Ca24 Al16 N32",
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{
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{
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"structure_string": "Hg8 P4 O14\n1.0\n5.038419 0.000000 0.000000\n0.000000 9.486930 0.000000\n0.000000 7.954279 9.556487\nHg P O\n8 4 14\ndirect\n0.439930 0.056286 0.122891 Hg\n0.439930 0.943714 0.377109 Hg\n0.560070 0.943714 0.877109 Hg\n0.560070 0.056286 0.622891 Hg\n0.676229 0.575368 0.402061 Hg\n0.676229 0.424632 0.097939 Hg\n0.323771 0.424632 0.597939 Hg\n0.323771 0.575368 0.902061 Hg\n0.097878 0.294865 0.355945 P\n0.097878 0.705135 0.144055 P\n0.902122 0.705135 0.644055 P\n0.902122 0.294865 0.855945 P\n0.341179 0.833727 0.078319 O\n0.341179 0.166273 0.421681 O\n0.658821 0.166273 0.921681 O\n0.658821 0.833727 0.578319 O\n0.232346 0.500000 0.250000 O\n0.767654 0.500000 0.750000 O\n0.924613 0.290312 0.458542 O\n0.924613 0.709688 0.041458 O\n0.075387 0.709688 0.541458 O\n0.075387 0.290312 0.958542 O\n0.955112 0.258416 0.266063 O\n0.955112 0.741584 0.233937 O\n0.044888 0.258416 0.766063 O\n0.044888 0.741584 0.733937 O\n",
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{
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.430538 2.635787 0.000000\n-1.430538 2.635787 0.000000\n0.000000 1.475457 29.534099\nLi Mn Co O\n7 2 3 12\ndirect\n0.321646 0.321646 0.912261 Li\n0.011162 0.011162 0.751799 Li\n0.669574 0.669574 0.585132 Li\n0.330241 0.330241 0.415162 Li\n0.001471 0.001471 0.250950 Li\n0.667776 0.667776 0.085036 Li\n0.668055 0.668055 0.832502 Li\n0.996547 0.996547 0.001332 Mn\n0.000821 0.000821 0.500146 Mn\n0.335873 0.335873 0.665787 Co\n0.666419 0.666419 0.332903 Co\n0.333141 0.333141 0.167501 Co\n0.651640 0.651640 0.965047 O\n0.332843 0.332843 0.788814 O\n0.985514 0.985514 0.628867 O\n0.641905 0.641905 0.460873 O\n0.312671 0.312671 0.296001 O\n0.001386 0.001386 0.129814 O\n0.000470 0.000470 0.875928 O\n0.678145 0.678145 0.699816 O\n0.359200 0.359200 0.539238 O\n0.020077 0.020077 0.369766 O\n0.664023 0.664023 0.205109 O\n0.349400 0.349400 0.040218 O\n",
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{
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"structure_string": "La2 Co2 O6\n1.0\n-0.009589 -0.032776 5.449068\n4.814321 -0.014134 2.631792\n1.568511 4.564393 2.611702\nLa Co O\n2 2 6\ndirect\n0.250470 0.749472 0.749743 La\n0.749530 0.250529 0.250256 La\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.310953 0.254078 0.679178 O\n0.689047 0.745922 0.320823 O\n0.183157 0.822044 0.252920 O\n0.816843 0.177956 0.747081 O\n0.744670 0.682475 0.822495 O\n0.255328 0.317525 0.177505 O\n",
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{
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"structure_string": "Mg1 Fe7 Ni6 O16\n1.0\n4.304294 -4.229357 -0.041737\n-4.262157 -0.012483 -4.288749\n8.649600 4.228013 -4.377757\nMg Fe Ni O\n1 7 6 16\ndirect\n0.066111 0.461616 0.341536 Mg\n0.325631 0.711585 0.081775 Fe\n0.023554 0.934922 0.835134 Fe\n0.579598 0.964485 0.330888 Fe\n0.206253 0.151683 0.076336 Fe\n0.657289 0.417895 0.158537 Fe\n0.539887 0.943234 0.827611 Fe\n0.024241 0.438393 0.839706 Fe\n0.067326 0.966098 0.338903 Ni\n0.308062 0.691105 0.573948 Ni\n0.795443 0.692201 0.571226 Ni\n0.308085 0.207339 0.575041 Ni\n0.800632 0.202042 0.583145 Ni\n0.537196 0.439408 0.829014 Ni\n0.445459 0.599616 0.217406 O\n0.191583 0.833507 0.458668 O\n0.683960 0.850417 0.464199 O\n0.161192 0.324592 0.472558 O\n0.977487 0.607449 0.214175 O\n0.445767 0.085020 0.216918 O\n0.682728 0.319952 0.465370 O\n0.939387 0.100113 0.234819 O\n0.174918 0.822070 0.939915 O\n0.429589 0.578879 0.702013 O\n0.653507 0.804819 0.932025 O\n0.164017 0.301755 0.937902 O\n0.923109 0.579500 0.711761 O\n0.411764 0.063721 0.711366 O\n0.912827 0.056921 0.709167 O\n0.625898 0.297581 0.961438 O\n",
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}