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{
"id": "mp-975322",
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"structure_string": "Rb1 Fe1 O3\n1.0\n4.045439 0.000000 0.000000\n0.000000 4.045439 0.000000\n0.000000 0.000000 4.045439\nRb Fe O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Rb1 Fe1 O3",
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{
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},
{
"id": "mp-1211538",
"created_at": "2022-09-04T14:44:09.560678Z",
"structure_string": "K4 Nd4 Ti4 O16\n1.0\n5.441952 0.000000 0.000000\n0.000000 5.479949 0.000000\n0.000000 0.000000 13.411839\nK Nd Ti O\n4 4 4 16\ndirect\n0.250000 0.491639 0.592794 K\n0.750000 0.508361 0.407206 K\n0.250000 0.991639 0.407206 K\n0.750000 0.008361 0.592794 K\n0.250000 0.985419 0.104352 Nd\n0.750000 0.014581 0.895648 Nd\n0.250000 0.485419 0.895648 Nd\n0.750000 0.514581 0.104352 Nd\n0.250000 0.497166 0.254104 Ti\n0.750000 0.502834 0.745896 Ti\n0.250000 0.997166 0.745896 Ti\n0.750000 0.002834 0.254104 Ti\n0.250000 0.541490 0.066813 O\n0.750000 0.458510 0.933187 O\n0.250000 0.041490 0.933187 O\n0.750000 0.958510 0.066813 O\n0.000000 0.750000 0.229475 O\n0.000000 0.250000 0.770525 O\n0.500000 0.250000 0.770525 O\n0.500000 0.750000 0.229475 O\n0.250000 0.986762 0.614480 O\n0.750000 0.013238 0.385520 O\n0.250000 0.486762 0.385520 O\n0.750000 0.513238 0.614480 O\n0.000000 0.750000 0.783122 O\n0.000000 0.250000 0.216878 O\n0.500000 0.250000 0.216878 O\n0.500000 0.750000 0.783122 O\n",
"nsites": 28,
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],
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"volume": 399.9627583863219,
"volume_molar": 8.602257249143934,
"formula_full": "K4 Nd4 Ti4 O16",
"formula_reduced": "KNdTiO4",
"formula_anonymous": "ABCD4",
"energy": -228.11947145,
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"spacegroup": 57
},
{
"id": "mp-780117",
"created_at": "2022-09-04T14:44:09.456131Z",
"structure_string": "Li8 Co2 O6 F2\n1.0\n7.755367 0.112513 -0.203123\n-0.716309 5.173711 0.142845\n-1.730229 1.796073 4.729885\nLi Co O F\n8 2 6 2\ndirect\n0.006179 0.739790 0.247504 Li\n0.219292 0.283746 0.403953 Li\n0.416637 0.243165 0.905208 Li\n0.441969 0.754144 0.515166 Li\n0.572922 0.244797 0.520081 Li\n0.578316 0.770451 0.091547 Li\n0.785686 0.726324 0.599920 Li\n0.999714 0.247129 0.747082 Li\n0.205874 0.740707 0.797579 Co\n0.757508 0.304912 0.154856 Co\n0.014528 0.834451 0.852782 O\n0.198865 0.501507 0.615869 O\n0.393012 0.983849 0.704178 O\n0.624435 0.459996 0.785470 O\n0.601828 0.011532 0.300730 O\n0.807157 0.501056 0.381105 O\n0.378698 0.506572 0.195793 F\n0.997384 0.145872 0.181178 F\n",
"nsites": 18,
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"elements": [
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"density_atomic": 0.09646884333972242,
"volume": 186.58874074618706,
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"formula_full": "Li8 Co2 O6 F2",
"formula_reduced": "Li4CoO3F",
"formula_anonymous": "ABC3D4",
"energy": -100.1468688,
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"spacegroup": 1
},
{
"id": "mp-600449",
"created_at": "2022-09-04T14:44:09.463386Z",
"structure_string": "Dy2 Cu2 Sb4\n1.0\n4.323355 -0.001388 0.003502\n-0.009943 4.318328 -0.019095\n0.019980 -0.028261 9.774340\nDy Cu Sb\n2 2 4\ndirect\n0.251370 0.248826 0.250266 Dy\n0.748646 0.750996 0.749724 Dy\n0.745662 0.241395 0.000272 Cu\n0.253975 0.760768 0.999754 Cu\n0.247806 0.255272 0.838548 Sb\n0.752380 0.744954 0.161425 Sb\n0.250108 0.749019 0.500004 Sb\n0.750052 0.248771 0.500007 Sb\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Cu-Dy-Sb",
"density": 8.545910880619562,
"density_atomic": 0.04384020841653071,
"volume": 182.48088430582052,
"volume_molar": 13.736569641236576,
"formula_full": "Dy2 Cu2 Sb4",
"formula_reduced": "DyCuSb2",
"formula_anonymous": "ABC2",
"energy": -39.54529888,
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"updated_at": "2021-11-28T01:36:34.801000Z",
"spacegroup": 12
},
{
"id": "mp-759935",
"created_at": "2022-09-04T14:44:09.473436Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n9.727267 0.000000 0.000000\n4.851191 8.446274 0.000000\n0.031811 0.047829 14.011359\nLi V P O\n6 6 16 58\ndirect\n0.329187 0.905687 0.440813 Li\n0.903868 0.329205 0.941439 Li\n0.765268 0.329267 0.439930 Li\n0.336428 0.331647 0.890769 Li\n0.014202 0.962103 0.999172 Li\n0.986240 0.972536 0.499562 Li\n0.429033 0.574005 0.750049 V\n0.562835 0.435502 0.245390 V\n0.996378 0.570322 0.252835 V\n0.001718 0.432938 0.743837 V\n0.572047 0.997254 0.750263 V\n0.438115 0.001264 0.245430 V\n0.779867 0.916225 0.156207 P\n0.917948 0.777566 0.656978 P\n0.311010 0.917834 0.657359 P\n0.668745 0.664241 0.871002 P\n0.664489 0.665764 0.370544 P\n0.307810 0.777677 0.155049 P\n0.225001 0.690602 0.341708 P\n0.913936 0.315314 0.156255 P\n0.085655 0.690055 0.844583 P\n0.770040 0.313905 0.656054 P\n0.688401 0.223830 0.841203 P\n0.338011 0.332522 0.629040 P\n0.328791 0.337120 0.130213 P\n0.691992 0.085357 0.343617 P\n0.086373 0.223462 0.340424 P\n0.221725 0.087956 0.843506 P\n0.784315 0.007293 0.430648 O\n0.742688 0.914883 0.667601 O\n0.006013 0.781975 0.930668 O\n0.915112 0.741724 0.168287 O\n0.619708 0.914490 0.172400 O\n0.661066 0.815779 0.825514 O\n0.470212 0.913050 0.675768 O\n0.207163 0.004562 0.927521 O\n0.347508 0.913297 0.168265 O\n0.812647 0.666963 0.325141 O\n0.916387 0.619107 0.672760 O\n0.513765 0.815512 0.329676 O\n0.669240 0.658172 0.976619 O\n0.665422 0.659787 0.476878 O\n0.523427 0.659151 0.824099 O\n0.909749 0.473889 0.174579 O\n0.819708 0.517425 0.827474 O\n0.340223 0.745326 0.668012 O\n0.202196 0.795960 0.247735 O\n0.217626 0.786059 0.426495 O\n0.219345 0.788838 0.067500 O\n0.467454 0.618708 0.171266 O\n0.668907 0.513985 0.327315 O\n0.261518 0.654272 0.834640 O\n0.616305 0.471331 0.674246 O\n0.913509 0.343688 0.667832 O\n0.002489 0.794893 0.750518 O\n0.995877 0.789817 0.569687 O\n0.993219 0.217090 0.423101 O\n0.086666 0.655042 0.336005 O\n0.382835 0.532933 0.327281 O\n0.741602 0.344802 0.168467 O\n0.337877 0.478483 0.675908 O\n0.523203 0.375158 0.831139 O\n0.787501 0.219197 0.922899 O\n0.779215 0.235095 0.563906 O\n0.788528 0.200469 0.743638 O\n0.654215 0.261345 0.336323 O\n0.183026 0.481291 0.174706 O\n0.097514 0.525612 0.830279 O\n0.479213 0.335523 0.173393 O\n0.331141 0.333557 0.023989 O\n0.335460 0.330560 0.523709 O\n0.480641 0.183480 0.677259 O\n0.086053 0.381865 0.327805 O\n0.185930 0.335699 0.675930 O\n0.657266 0.081581 0.837640 O\n0.796459 0.002750 0.249598 O\n0.788837 0.995180 0.068409 O\n0.534425 0.083156 0.327130 O\n0.334035 0.185101 0.174463 O\n0.375208 0.099549 0.831092 O\n0.079986 0.264259 0.837881 O\n0.984981 0.239297 0.063785 O\n0.010569 0.199414 0.242856 O\n0.259601 0.082884 0.339124 O\n0.234177 0.988484 0.564665 O\n0.199239 0.011628 0.745405 O\n",
"nsites": 86,
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"density": 2.554419691267418,
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"formula_full": "Li6 V6 P16 O58",
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{
"id": "mp-1120813",
"created_at": "2022-09-04T14:44:09.477625Z",
"structure_string": "Br32\n1.0\n0.000000 11.553357 16.012611\n7.047216 0.000000 16.012611\n7.047216 11.553357 0.000000\nBr\n32\ndirect\n0.327723 0.306405 0.263067 Br\n0.102804 0.263067 0.306405 Br\n0.263067 0.102804 0.327723 Br\n0.306405 0.327723 0.102804 Br\n0.922277 0.943595 0.986933 Br\n0.147196 0.986933 0.943595 Br\n0.986933 0.147196 0.922277 Br\n0.943595 0.922277 0.147196 Br\n0.337623 0.438763 0.412924 Br\n0.810690 0.412924 0.438763 Br\n0.412924 0.810690 0.337623 Br\n0.438763 0.337623 0.810690 Br\n0.912377 0.811237 0.837076 Br\n0.439310 0.837076 0.811237 Br\n0.837076 0.439310 0.912377 Br\n0.811237 0.912377 0.439310 Br\n0.498359 0.396418 0.342057 Br\n0.763166 0.342057 0.396418 Br\n0.342057 0.763166 0.498359 Br\n0.396418 0.498359 0.763166 Br\n0.751641 0.853582 0.907943 Br\n0.486834 0.907943 0.853582 Br\n0.907943 0.486834 0.751641 Br\n0.853582 0.751641 0.486834 Br\n0.505913 0.521978 0.074732 Br\n0.897378 0.074732 0.521978 Br\n0.074732 0.897378 0.505913 Br\n0.521978 0.505913 0.897378 Br\n0.744087 0.728022 0.175268 Br\n0.352622 0.175268 0.728022 Br\n0.175268 0.352622 0.744087 Br\n0.728022 0.744087 0.352622 Br\n",
"nsites": 32,
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"elements": [
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"formula_full": "Br32",
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{
"id": "mp-1016220",
"created_at": "2022-09-04T14:44:09.477631Z",
"structure_string": "Mg3 Nb1\n1.0\n2.877483 0.000000 0.000000\n0.000000 5.065484 0.000000\n0.000000 0.000000 5.621269\nMg Nb\n3 1\ndirect\n0.000000 0.000000 0.653141 Mg\n0.000000 0.500000 0.327438 Mg\n0.500000 0.500000 0.864044 Mg\n0.500000 0.000000 0.155377 Nb\n",
"nsites": 4,
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"volume": 81.93474057001744,
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"spacegroup": 25
},
{
"id": "mp-1220451",
"created_at": "2022-09-04T14:44:09.498283Z",
"structure_string": "Nb4 Cr1 C2 S4\n1.0\n3.340900 0.000000 0.000000\n0.000000 5.781172 0.000000\n0.000000 1.860250 8.553565\nNb Cr C S\n4 1 2 4\ndirect\n0.500000 0.628921 0.633378 Nb\n0.000000 0.118407 0.632870 Nb\n0.500000 0.371079 0.366622 Nb\n0.000000 0.881593 0.367130 Nb\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 C\n0.500000 0.000000 0.500000 C\n0.500000 0.772851 0.163494 S\n0.000000 0.275167 0.168923 S\n0.500000 0.227149 0.836506 S\n0.000000 0.724833 0.831077 S\n",
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{
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"structure_string": "Tb10 Si4 Sb4\n1.0\n3.931902 -7.604015 0.000000\n3.931902 7.604015 0.000000\n0.000000 0.000000 7.889970\nTb Si Sb\n10 4 4\ndirect\n0.042542 0.295915 0.331646 Tb\n0.957458 0.704085 0.668354 Tb\n0.457458 0.204085 0.831646 Tb\n0.795915 0.542542 0.168354 Tb\n0.542542 0.795915 0.168354 Tb\n0.204085 0.457458 0.831646 Tb\n0.704085 0.957458 0.668354 Tb\n0.295915 0.042542 0.331646 Tb\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Tb\n0.373748 0.373748 0.125500 Si\n0.626252 0.626252 0.874500 Si\n0.126252 0.126252 0.625500 Si\n0.873748 0.873748 0.374500 Si\n0.793802 0.206198 0.000000 Sb\n0.206198 0.793802 0.000000 Sb\n0.706198 0.293802 0.500000 Sb\n0.293802 0.706198 0.500000 Sb\n",
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"formula_full": "Tb10 Si4 Sb4",
"formula_reduced": "Tb5(SiSb)2",
"formula_anonymous": "A2B2C5",
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"updated_at": "2021-11-28T01:36:27.039000Z",
"spacegroup": 64
},
{
"id": "mp-1211246",
"created_at": "2022-09-04T14:44:09.649466Z",
"structure_string": "La8 Si8 Pd8\n1.0\n5.975057 0.000000 0.000000\n0.000000 7.982037 0.000000\n0.000000 0.403768 10.989424\nLa Si Pd\n8 8 8\ndirect\n0.362009 0.965696 0.141345 La\n0.637991 0.034304 0.858655 La\n0.862009 0.534304 0.858655 La\n0.137991 0.465696 0.141345 La\n0.869477 0.826312 0.369760 La\n0.130523 0.173688 0.630240 La\n0.369477 0.673688 0.630240 La\n0.630523 0.326312 0.369760 La\n0.868169 0.534461 0.576558 Si\n0.131831 0.465539 0.423442 Si\n0.368169 0.965539 0.423442 Si\n0.631831 0.034461 0.576558 Si\n0.644295 0.625319 0.142625 Si\n0.355705 0.374681 0.857375 Si\n0.144295 0.874681 0.857375 Si\n0.855705 0.125319 0.142625 Si\n0.901911 0.837673 0.051934 Pd\n0.098089 0.162327 0.948066 Pd\n0.401911 0.662327 0.948066 Pd\n0.598089 0.337673 0.051934 Pd\n0.892851 0.821555 0.669328 Pd\n0.107149 0.178445 0.330672 Pd\n0.392851 0.678445 0.330672 Pd\n0.607149 0.321555 0.669328 Pd\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Si",
"Pd"
],
"chemical_system": "La-Pd-Si",
"density": 6.929857448352346,
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"volume": 524.1199840610824,
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"formula_full": "La8 Si8 Pd8",
"formula_reduced": "LaSiPd",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:36:29.955000Z",
"spacegroup": 14
},
{
"id": "mp-1021289",
"created_at": "2022-09-04T14:44:09.475887Z",
"structure_string": "Cs2 Li2 Mg12\n1.0\n5.340822 0.000000 0.000000\n0.000000 7.260362 0.000000\n0.000000 0.000000 11.758861\nCs Li Mg\n2 2 12\ndirect\n0.500000 0.500000 0.175330 Cs\n0.500000 0.000000 0.675330 Cs\n0.000000 0.500000 0.350118 Li\n0.000000 0.000000 0.850118 Li\n0.000000 0.785847 0.068803 Mg\n0.000000 0.214153 0.068803 Mg\n0.000000 0.500000 0.831619 Mg\n0.500000 0.744139 0.921780 Mg\n0.500000 0.255861 0.921780 Mg\n0.500000 0.500000 0.661768 Mg\n0.000000 0.285847 0.568803 Mg\n0.000000 0.714153 0.568803 Mg\n0.000000 0.000000 0.331619 Mg\n0.500000 0.244139 0.421780 Mg\n0.500000 0.755861 0.421780 Mg\n0.500000 0.000000 0.161768 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Li",
"Mg"
],
"chemical_system": "Cs-Li-Mg",
"density": 2.080759569914576,
"density_atomic": 0.03509040227497437,
"volume": 455.96513470040253,
"volume_molar": 17.161788892613654,
"formula_full": "Cs2 Li2 Mg12",
"formula_reduced": "CsLiMg6",
"formula_anonymous": "ABC6",
"energy": -20.48455059,
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"energy_uncorrected": -20.48455059,
"band_gap": 0.0,
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"total_magnetization": 0.0090587,
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"updated_at": "2021-11-28T01:36:35.244000Z",
"spacegroup": 38
}
]
}