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{
"id": "mp-1225456",
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"structure_string": "Er1 Ti1 Fe11 N1\n1.0\n0.000000 0.000000 4.777524\n-4.309147 4.273705 2.388762\n-4.309147 -4.273705 -2.388762\nEr Ti Fe N\n1 1 11 1\ndirect\n0.006732 0.993268 0.006732 Er\n0.635015 0.364985 0.635015 Ti\n0.725829 0.774171 0.225829 Fe\n0.277445 0.222555 0.777445 Fe\n0.497388 0.780001 0.774777 Fe\n0.497388 0.225223 0.219999 Fe\n0.499961 0.997472 0.498579 Fe\n0.001146 0.997472 0.498579 Fe\n0.499961 0.501421 0.002528 Fe\n0.001146 0.501421 0.002528 Fe\n0.356984 0.643016 0.356984 Fe\n0.999822 0.359121 0.358764 Fe\n0.999822 0.641236 0.640879 Fe\n0.501361 0.998639 0.001361 N\n",
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{
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"structure_string": "Lu4 Ni4 O12\n1.0\n5.101045 0.000000 0.000000\n0.000000 5.629498 0.000000\n0.000000 0.000000 7.318465\nLu Ni O\n4 4 12\ndirect\n0.527141 0.587162 0.250000 Lu\n0.972859 0.087162 0.250000 Lu\n0.472859 0.412838 0.750000 Lu\n0.027141 0.912838 0.750000 Lu\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.379341 0.961331 0.250000 O\n0.120659 0.461331 0.250000 O\n0.620659 0.038669 0.750000 O\n0.879341 0.538669 0.750000 O\n0.805719 0.814613 0.058179 O\n0.694281 0.314613 0.441821 O\n0.194281 0.185387 0.558179 O\n0.305719 0.685387 0.941821 O\n0.194281 0.185387 0.941821 O\n0.305719 0.685387 0.558179 O\n0.805719 0.814613 0.441821 O\n0.694281 0.314613 0.058179 O\n",
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"density": 8.901911675674958,
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"formula_full": "Lu4 Ni4 O12",
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{
"id": "mp-997039",
"created_at": "2022-09-04T14:39:05.501139Z",
"structure_string": "Ag1 Pd1 O2\n1.0\n3.054430 0.000000 0.000000\n0.000000 3.407440 0.000000\n0.000000 0.000000 5.496320\nAg Pd O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.244620 O\n0.500000 0.000000 0.755380 O\n",
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"density": 7.149245035556582,
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"formula_full": "Ag1 Pd1 O2",
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"formula_anonymous": "ABC2",
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{
"id": "mp-1388646",
"created_at": "2022-09-04T14:39:05.498720Z",
"structure_string": "Zn2 Fe4 O8\n1.0\n5.202381 -0.012977 -2.985318\n-3.461326 4.908785 -0.019634\n-0.008244 0.009214 5.989486\nZn Fe O\n2 4 8\ndirect\n0.254517 0.127346 0.881605 Zn\n0.745481 0.872657 0.118424 Zn\n0.500029 0.000058 0.499989 Fe\n0.500034 0.499972 0.499997 Fe\n0.999994 0.499998 0.999994 Fe\n0.999920 0.499959 0.499955 Fe\n0.017976 0.735092 0.252311 O\n0.476156 0.738306 0.715777 O\n0.472689 0.736095 0.255419 O\n0.982195 0.717112 0.748729 O\n0.527296 0.263893 0.744567 O\n0.523909 0.261726 0.284317 O\n0.017798 0.282876 0.251252 O\n0.982009 0.264909 0.747666 O\n",
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"formula_full": "Zn2 Fe4 O8",
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{
"id": "mp-676880",
"created_at": "2022-09-04T14:39:05.497769Z",
"structure_string": "Ce10 U1 S16\n1.0\n8.487559 0.000000 0.000000\n0.000000 8.487559 0.000000\n0.000000 0.000000 8.466998\nCe U S\n10 1 16\ndirect\n0.875178 0.755329 0.862306 Ce\n0.244671 0.875178 0.137694 Ce\n0.500000 0.000000 0.753372 Ce\n0.124822 0.244671 0.862306 Ce\n0.755329 0.124822 0.137694 Ce\n0.366477 0.245523 0.380341 Ce\n0.754477 0.366477 0.619659 Ce\n0.000000 0.500000 0.246628 Ce\n0.245523 0.633523 0.619659 Ce\n0.633523 0.754477 0.380341 Ce\n0.500000 0.500000 0.000000 U\n0.332653 0.921497 0.455679 S\n0.569224 0.819606 0.051890 S\n0.921063 0.818503 0.186783 S\n0.430776 0.180394 0.051890 S\n0.078937 0.181497 0.186783 S\n0.181497 0.921063 0.813217 S\n0.667347 0.078503 0.455679 S\n0.818503 0.078937 0.813217 S\n0.819606 0.430776 0.948110 S\n0.078503 0.332653 0.544321 S\n0.426048 0.328172 0.704580 S\n0.921497 0.667347 0.544321 S\n0.573952 0.671828 0.704580 S\n0.180394 0.569224 0.948110 S\n0.671828 0.426048 0.295420 S\n0.328172 0.573952 0.295420 S\n",
"nsites": 27,
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"elements": [
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],
"chemical_system": "Ce-S-U",
"density": 5.859256204902534,
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"volume": 609.9511713330829,
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"formula_full": "Ce10 U1 S16",
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"energy": -197.58299678,
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"spacegroup": 81
},
{
"id": "mp-1025450",
"created_at": "2022-09-04T14:39:05.497489Z",
"structure_string": "Ce2 Fe2 Si4\n1.0\n2.036073 -8.251360 0.000000\n2.036073 8.251360 0.000000\n0.000000 0.000000 4.022424\nCe Fe Si\n2 2 4\ndirect\n0.609839 0.390161 0.250000 Ce\n0.390161 0.609839 0.750000 Ce\n0.250298 0.749702 0.250000 Fe\n0.749702 0.250298 0.750000 Fe\n0.963546 0.036454 0.250000 Si\n0.036454 0.963546 0.750000 Si\n0.814683 0.185317 0.250000 Si\n0.185317 0.814683 0.750000 Si\n",
"nsites": 8,
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"density": 6.195414084483441,
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"volume": 135.1564335267186,
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"formula_full": "Ce2 Fe2 Si4",
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"spacegroup": 63
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{
"id": "mp-1233269",
"created_at": "2022-09-04T14:39:05.494613Z",
"structure_string": "Mg1 Cu1 P4 Ru2 O14\n1.0\n4.982862 -0.118641 0.274295\n-1.985673 -6.512673 0.312995\n-0.156315 0.235110 -8.566573\nMg Cu P Ru O\n1 1 4 2 14\ndirect\n0.903921 0.884155 0.648606 Mg\n0.025013 0.159412 0.383922 Cu\n0.381190 0.723795 0.835119 P\n0.600401 0.261655 0.188680 P\n0.993257 0.663178 0.292603 P\n0.004501 0.328702 0.724360 P\n0.499140 0.493357 0.508654 Ru\n0.990646 0.992110 0.011229 Ru\n0.108102 0.843899 0.199920 O\n0.879287 0.132945 0.803358 O\n0.499913 0.741313 0.671726 O\n0.500887 0.247214 0.355129 O\n0.231282 0.484815 0.848525 O\n0.758884 0.498126 0.173881 O\n0.149428 0.837241 0.830714 O\n0.823538 0.137673 0.181917 O\n0.207570 0.556531 0.347931 O\n0.801776 0.441950 0.667145 O\n0.599128 0.785413 0.972472 O\n0.376968 0.201715 0.052095 O\n0.178756 0.256328 0.596058 O\n0.833633 0.726623 0.432517 O\n",
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{
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"structure_string": "Cr2 Fe2 O6\n1.0\n-2.550251 -4.417238 -0.000034\n5.100632 -0.000060 0.000032\n2.550323 1.472412 4.604974\nCr Fe O\n2 2 6\ndirect\n0.653332 0.346666 0.959995 Cr\n0.346667 0.653336 0.040005 Cr\n0.856804 0.143192 0.570436 Fe\n0.143196 0.856810 0.429564 Fe\n0.446892 0.254788 0.246383 O\n0.054291 0.553125 0.246390 O\n0.745186 0.945689 0.246408 O\n0.553108 0.745202 0.753616 O\n0.945710 0.446878 0.753610 O\n0.254813 0.054315 0.753593 O\n",
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"formula_full": "Cr2 Fe2 O6",
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{
"id": "mp-505513",
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"structure_string": "Nd4 Re16 Si8\n1.0\n4.157414 0.000000 0.000000\n0.000000 7.375711 0.000000\n0.000000 0.000000 15.482598\nNd Re Si\n4 16 8\ndirect\n0.000000 0.576635 0.118470 Nd\n0.000000 0.423365 0.881530 Nd\n0.500000 0.076635 0.381530 Nd\n0.500000 0.923365 0.618470 Nd\n0.000000 0.137911 0.051993 Re\n0.000000 0.862089 0.948007 Re\n0.500000 0.637911 0.448007 Re\n0.500000 0.362089 0.551993 Re\n0.000000 0.730491 0.321387 Re\n0.000000 0.269509 0.678613 Re\n0.500000 0.230491 0.178613 Re\n0.500000 0.769509 0.821387 Re\n0.000000 0.430747 0.417884 Re\n0.000000 0.569253 0.582116 Re\n0.500000 0.930747 0.082116 Re\n0.500000 0.069253 0.917884 Re\n0.000000 0.986628 0.206101 Re\n0.000000 0.013372 0.793899 Re\n0.500000 0.486628 0.293899 Re\n0.500000 0.513372 0.706101 Re\n0.000000 0.827638 0.476119 Si\n0.000000 0.172362 0.523881 Si\n0.500000 0.327638 0.023881 Si\n0.500000 0.672362 0.976119 Si\n0.000000 0.288309 0.272863 Si\n0.000000 0.711691 0.727137 Si\n0.500000 0.788309 0.227137 Si\n0.500000 0.211691 0.772863 Si\n",
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"formula_full": "Nd4 Re16 Si8",
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{
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"created_at": "2022-09-04T14:39:05.486246Z",
"structure_string": "La2 Cl2 O4\n1.0\n3.574940 0.000000 0.000000\n0.000000 6.868661 0.000000\n0.000000 1.192837 6.978340\nLa Cl O\n2 2 4\ndirect\n0.000000 0.867715 0.288091 La\n0.000000 0.132285 0.711909 La\n0.500000 0.561719 0.248961 Cl\n0.500000 0.438281 0.751039 Cl\n0.500000 0.039342 0.091568 O\n0.500000 0.960658 0.908432 O\n0.500000 0.890927 0.540424 O\n0.500000 0.109073 0.459576 O\n",
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{
"id": "mp-1211685",
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"structure_string": "K4 Re2 H1 Cl10 O1\n1.0\n-3.620051 3.620051 9.001489\n3.620051 -3.620051 9.001489\n3.620051 3.620051 -9.001489\nK Re H Cl O\n4 2 1 10 1\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.103142 0.103142 0.000000 Re\n0.896858 0.896858 0.000000 Re\n0.500000 0.500000 0.000000 H\n0.237100 0.237100 0.000000 Cl\n0.762900 0.762900 0.000000 Cl\n0.346194 0.346194 0.469200 Cl\n0.653806 0.653806 0.530800 Cl\n0.876994 0.876994 0.530800 Cl\n0.346194 0.876994 0.000000 Cl\n0.123006 0.653806 0.000000 Cl\n0.123006 0.123006 0.469200 Cl\n0.653806 0.123006 0.000000 Cl\n0.876994 0.346194 0.000000 Cl\n0.000000 0.000000 0.000000 O\n",
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{
"id": "mp-1029616",
"created_at": "2022-09-04T14:39:05.483625Z",
"structure_string": "Ba12 Ta24 N48\n1.0\n11.314105 0.000000 0.000000\n0.000000 11.314105 0.000000\n0.000000 0.000000 11.314105\nBa Ta N\n12 24 48\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.120726 0.879274 0.379274 Ba\n0.879274 0.379274 0.120726 Ba\n0.379274 0.120726 0.879274 Ba\n0.620726 0.620726 0.620726 Ba\n0.879274 0.120726 0.620726 Ba\n0.120726 0.620726 0.879274 Ba\n0.620726 0.879274 0.120726 Ba\n0.379274 0.379274 0.379274 Ba\n0.391565 0.706492 0.348816 Ta\n0.608435 0.206492 0.151184 Ta\n0.108435 0.293508 0.848816 Ta\n0.891565 0.793508 0.651184 Ta\n0.348816 0.391565 0.706492 Ta\n0.151184 0.608435 0.206492 Ta\n0.848816 0.108435 0.293508 Ta\n0.651184 0.891565 0.793508 Ta\n0.706492 0.348816 0.391565 Ta\n0.206492 0.151184 0.608435 Ta\n0.293508 0.848816 0.108435 Ta\n0.793508 0.651184 0.891565 Ta\n0.608435 0.293508 0.651184 Ta\n0.391565 0.793508 0.848816 Ta\n0.891565 0.706492 0.151184 Ta\n0.108435 0.206492 0.348816 Ta\n0.651184 0.608435 0.293508 Ta\n0.848816 0.391565 0.793508 Ta\n0.151184 0.891565 0.706492 Ta\n0.348816 0.108435 0.206492 Ta\n0.293508 0.651184 0.608435 Ta\n0.793508 0.848816 0.391565 Ta\n0.706492 0.151184 0.891565 Ta\n0.206492 0.348816 0.108435 Ta\n0.362624 0.858320 0.265934 N\n0.637376 0.358320 0.234066 N\n0.137376 0.141680 0.765934 N\n0.862624 0.641680 0.734066 N\n0.265934 0.362624 0.858320 N\n0.234066 0.637376 0.358320 N\n0.765934 0.137376 0.141680 N\n0.734066 0.862624 0.641680 N\n0.858320 0.265934 0.362624 N\n0.358320 0.234066 0.637376 N\n0.141680 0.765934 0.137376 N\n0.641680 0.734066 0.862624 N\n0.637376 0.141680 0.734066 N\n0.362624 0.641680 0.765934 N\n0.862624 0.858320 0.234066 N\n0.137376 0.358320 0.265934 N\n0.734066 0.637376 0.141680 N\n0.765934 0.362624 0.641680 N\n0.234066 0.862624 0.858320 N\n0.265934 0.137376 0.358320 N\n0.141680 0.734066 0.637376 N\n0.641680 0.765934 0.362624 N\n0.858320 0.234066 0.862624 N\n0.358320 0.265934 0.137376 N\n0.419094 0.729251 0.516548 N\n0.580906 0.229251 0.983452 N\n0.080906 0.270749 0.016548 N\n0.919094 0.770749 0.483452 N\n0.516548 0.419094 0.729251 N\n0.983452 0.580906 0.229251 N\n0.016548 0.080906 0.270749 N\n0.483452 0.919094 0.770749 N\n0.729251 0.516548 0.419094 N\n0.229251 0.983452 0.580906 N\n0.270749 0.016548 0.080906 N\n0.770749 0.483452 0.919094 N\n0.580906 0.270749 0.483452 N\n0.419094 0.770749 0.016548 N\n0.919094 0.729251 0.983452 N\n0.080906 0.229251 0.516548 N\n0.483452 0.580906 0.270749 N\n0.016548 0.419094 0.770749 N\n0.983452 0.919094 0.729251 N\n0.516548 0.080906 0.229251 N\n0.270749 0.483452 0.580906 N\n0.770749 0.016548 0.419094 N\n0.729251 0.983452 0.919094 N\n0.229251 0.516548 0.080906 N\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Ba",
"Ta",
"N"
],
"chemical_system": "Ba-N-Ta",
"density": 7.639377161171676,
"density_atomic": 0.05799875504528534,
"volume": 1448.3069495959514,
"volume_molar": 10.383224183515528,
"formula_full": "Ba12 Ta24 N48",
"formula_reduced": "Ba(TaN2)2",
"formula_anonymous": "AB2C4",
"energy": -815.6218662900001,
"energy_per_atom": -9.7097841225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -798.29386629,
"band_gap": 3.0942000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.42e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.132000Z",
"spacegroup": 205
}
]
}