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{
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{
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{
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{
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"structure_string": "La2 Zn2 Fe2 Mo2 O12\n1.0\n-0.001207 5.534585 0.026332\n0.009343 0.040816 7.775858\n5.969696 -0.001315 0.007125\nLa Zn Fe Mo O\n2 2 2 2 12\ndirect\n0.978794 0.247426 0.069875 La\n0.479346 0.748173 0.430808 La\n0.477091 0.253688 0.386249 Zn\n0.977744 0.753478 0.112971 Zn\n0.495551 0.504409 0.973922 Fe\n0.994912 0.003622 0.524914 Fe\n0.999828 0.496598 0.529289 Mo\n0.499312 0.996846 0.970002 Mo\n0.633292 0.752173 0.033414 O\n0.132872 0.251805 0.468071 O\n0.203431 0.941706 0.183010 O\n0.703190 0.442053 0.316557 O\n0.175781 0.549735 0.212382 O\n0.675275 0.049550 0.288465 O\n0.908953 0.747895 0.493768 O\n0.407612 0.247513 0.006310 O\n0.304511 0.552420 0.678598 O\n0.804133 0.053116 0.821522 O\n0.323953 0.953548 0.717186 O\n0.824417 0.454248 0.782687 O\n",
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{
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"created_at": "2022-09-04T14:41:13.319473Z",
"structure_string": "Ba1 Na1 Pr1 Nb1 O6\n1.0\n-0.000000 -4.366167 -4.366167\n4.366167 -0.000000 -4.366167\n4.366167 -4.366167 -0.000000\nBa Na Pr Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Pr\n-0.000000 0.000000 0.000000 Nb\n0.769370 0.230630 0.230630 O\n0.230630 0.769370 0.769370 O\n0.769370 0.230630 0.769370 O\n0.230630 0.769370 0.230630 O\n0.769370 0.769370 0.230630 O\n0.230630 0.230630 0.769370 O\n",
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{
"id": "mp-1518028",
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"structure_string": "Pr4 Gd4 Ti4 V4 O24\n1.0\n11.085865 0.000000 0.000000\n0.000000 11.113285 0.000000\n0.000000 0.000000 11.118674\nPr Gd Ti V O\n4 4 4 4 24\ndirect\n0.500000 0.000000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n-0.000000 0.500000 0.000000 Pr\n-0.000000 0.000000 0.500000 Pr\n-0.000000 0.500000 0.500000 Gd\n0.500000 0.000000 -0.000000 Gd\n-0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Gd\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.750000 Ti\n0.250000 0.750000 0.250000 Ti\n0.750000 0.250000 0.250000 Ti\n0.250000 0.250000 0.250000 V\n0.750000 0.750000 0.250000 V\n0.750000 0.250000 0.750000 V\n0.250000 0.750000 0.750000 V\n0.983797 0.196448 0.287436 O\n0.016203 0.803552 0.287436 O\n0.016203 0.196448 0.712564 O\n0.983797 0.803552 0.712564 O\n0.295289 0.983213 0.193624 O\n0.295289 0.016787 0.806376 O\n0.704711 0.016787 0.193624 O\n0.704711 0.983213 0.806376 O\n0.199366 0.290841 0.983504 O\n0.800634 0.290841 0.016496 O\n0.199366 0.709159 0.016496 O\n0.800634 0.709159 0.983504 O\n0.516203 0.303552 0.212564 O\n0.483797 0.696448 0.212564 O\n0.483797 0.303552 0.787436 O\n0.516203 0.696448 0.787436 O\n0.204711 0.516787 0.306376 O\n0.204711 0.483213 0.693624 O\n0.795289 0.483213 0.306376 O\n0.795289 0.516787 0.693624 O\n0.300634 0.209159 0.516496 O\n0.699366 0.209159 0.483504 O\n0.300634 0.790841 0.483504 O\n0.699366 0.790841 0.516496 O\n",
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"structure_string": "Sr1 Eu1 Dy1 W1 O6\n1.0\n0.000000 -4.190988 -4.190988\n4.190988 -0.000000 -4.190988\n4.190988 -4.190988 -0.000000\nSr Eu Dy W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 W\n0.736548 0.263452 0.263452 O\n0.263452 0.736548 0.736548 O\n0.736548 0.263452 0.736548 O\n0.263452 0.736548 0.263452 O\n0.736548 0.736548 0.263452 O\n0.263452 0.263452 0.736548 O\n",
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{
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"structure_string": "Ca2 La2 Fe2 W2 O12\n1.0\n-0.080495 5.625614 0.033568\n0.020201 0.045645 8.005853\n5.778867 -0.083496 0.013908\nCa La Fe W O\n2 2 2 2 12\ndirect\n0.523865 0.252845 0.552700 Ca\n0.017570 0.752986 0.947839 Ca\n0.985001 0.246086 0.047115 La\n0.476538 0.746577 0.451502 La\n0.498678 0.500268 0.000394 Fe\n0.998368 0.000970 0.500911 Fe\n0.999436 0.499059 0.503125 W\n0.501032 0.998470 0.996884 W\n0.606456 0.766699 0.030134 O\n0.105787 0.267269 0.469710 O\n0.213107 0.948761 0.193392 O\n0.705578 0.449447 0.299725 O\n0.191561 0.560707 0.218497 O\n0.699802 0.059119 0.289369 O\n0.899967 0.733359 0.537120 O\n0.401254 0.233123 0.962794 O\n0.290978 0.551529 0.708162 O\n0.785395 0.051573 0.798414 O\n0.296459 0.941126 0.708588 O\n0.803167 0.440029 0.783626 O\n",
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{
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"structure_string": "Sr7 La7 Cu7 Ru7 O42\n1.0\n5.562907 0.000000 0.000000\n2.678944 4.888215 0.000000\n2.281669 1.350873 32.318708\nSr La Cu Ru O\n7 7 7 7 42\ndirect\n0.676041 0.677678 0.968420 Sr\n0.394566 0.393202 0.820425 Sr\n0.110456 0.111716 0.680130 Sr\n0.034343 0.035614 0.893741 Sr\n0.826888 0.826027 0.536215 Sr\n0.542340 0.540623 0.393452 Sr\n0.252714 0.254884 0.251736 Sr\n0.755053 0.758612 0.751911 La\n0.474424 0.475250 0.607781 La\n0.187626 0.188010 0.465750 La\n0.973320 0.964506 0.101528 La\n0.902961 0.905375 0.323012 La\n0.614492 0.607972 0.179359 La\n0.314535 0.328477 0.033419 La\n0.009533 0.987487 0.000744 Cu\n0.082593 0.071362 0.787056 Cu\n0.795392 0.792688 0.643995 Cu\n0.507173 0.510211 0.501021 Cu\n0.224537 0.223510 0.358264 Cu\n0.932045 0.935811 0.214878 Cu\n0.647047 0.637964 0.070978 Cu\n0.713442 0.714493 0.857760 Ru\n0.431645 0.432651 0.714203 Ru\n0.358334 0.356758 0.928514 Ru\n0.861660 0.860450 0.428927 Ru\n0.146890 0.146762 0.572224 Ru\n0.573683 0.577208 0.285700 Ru\n0.290083 0.285175 0.143348 Ru\n0.173692 0.710667 0.954576 O\n0.592764 0.477858 0.893019 O\n0.077669 0.513156 0.884669 O\n0.623371 0.208613 0.972909 O\n0.860982 0.454448 0.812684 O\n0.129792 0.245509 0.964507 O\n0.330090 0.172164 0.747369 O\n0.557112 0.994029 0.902082 O\n0.777640 0.239460 0.741716 O\n0.358667 0.898021 0.832370 O\n0.569308 0.174401 0.667679 O\n0.825374 0.945649 0.822119 O\n0.045228 0.883389 0.604598 O\n0.262042 0.702374 0.757140 O\n0.500554 0.942024 0.597710 O\n0.052610 0.616457 0.691490 O\n0.282513 0.886001 0.525350 O\n0.537100 0.663716 0.677860 O\n0.760869 0.598828 0.461594 O\n0.977725 0.411201 0.615268 O\n0.213482 0.657725 0.454719 O\n0.773112 0.327757 0.547952 O\n0.996627 0.601473 0.382121 O\n0.254925 0.372604 0.535371 O\n0.471715 0.314056 0.318313 O\n0.693477 0.127440 0.471802 O\n0.922072 0.374463 0.312299 O\n0.485613 0.041130 0.405480 O\n0.709922 0.310743 0.239100 O\n0.967238 0.088092 0.391968 O\n0.194119 0.025390 0.174836 O\n0.407034 0.843189 0.328681 O\n0.662716 0.088539 0.164344 O\n0.195830 0.757661 0.262528 O\n0.428368 0.034442 0.095710 O\n0.677083 0.798498 0.247326 O\n0.883618 0.761547 0.037938 O\n0.135997 0.546909 0.187019 O\n0.349540 0.799450 0.030940 O\n0.916175 0.473517 0.118926 O\n0.386908 0.536284 0.108423 O\n0.845515 0.280650 0.043008 O\n",
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{
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"elements": [
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],
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"density_atomic": 0.07401414811376755,
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"volume_molar": 8.136472435977153,
"formula_full": "Na1 Sr1 Nd1 W1 O6",
"formula_reduced": "NaSrNdWO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:34:58.061000Z",
"spacegroup": 216
},
{
"id": "mp-1049271",
"created_at": "2022-09-04T14:42:11.544821Z",
"structure_string": "Ca2 La2 Mn2 Cr2 O12\n1.0\n5.455189 0.000004 -0.001765\n0.000004 5.489374 0.000017\n-0.012134 0.000024 7.716541\nCa La Mn Cr O\n2 2 2 2 12\ndirect\n0.490678 0.458631 0.749995 Ca\n0.990678 0.041376 0.250003 Ca\n0.006328 0.969367 0.750058 La\n0.506327 0.530626 0.250063 La\n0.500344 0.999998 0.000564 Mn\n0.000344 0.499998 0.500568 Mn\n0.500247 0.999738 0.499467 Cr\n0.000243 0.500255 0.999470 Cr\n0.070375 0.481378 0.255436 O\n0.570373 0.018628 0.755435 O\n0.222944 0.212661 0.962539 O\n0.722942 0.287341 0.462541 O\n0.211434 0.221909 0.538225 O\n0.711437 0.278091 0.038225 O\n0.294747 0.717777 0.958014 O\n0.794750 0.782224 0.458014 O\n0.282540 0.707254 0.541380 O\n0.782538 0.792745 0.041380 O\n0.420364 0.985696 0.244312 O\n0.920365 0.514307 0.744313 O\n",
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"density_atomic": 0.08655156516158938,
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"formula_full": "Ca2 La2 Mn2 Cr2 O12",
"formula_reduced": "CaLaMnCrO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:35:39.229000Z",
"spacegroup": 7
},
{
"id": "mp-1522596",
"created_at": "2022-09-04T14:40:33.213805Z",
"structure_string": "Ba1 Sr1 Tb1 Ti1 O6\n1.0\n-0.000000 -4.212048 -4.212048\n4.212048 0.000000 -4.212048\n4.212048 -4.212048 -0.000000\nBa Sr Tb Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.000000 -0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Ti\n0.734095 0.265905 0.265905 O\n0.265905 0.734095 0.734095 O\n0.734095 0.265905 0.734095 O\n0.265905 0.734095 0.265905 O\n0.734095 0.734095 0.265905 O\n0.265905 0.265905 0.734095 O\n",
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"elements": [
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"O"
],
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"density": 5.863483156399831,
"density_atomic": 0.06690985199303157,
"volume": 149.45482170609893,
"volume_molar": 9.00037973574831,
"formula_full": "Ba1 Sr1 Tb1 Ti1 O6",
"formula_reduced": "BaSrTbTiO6",
"formula_anonymous": "ABCDE6",
"energy": -78.77194213,
"energy_per_atom": -7.877194213,
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"total_magnetization": 0.9999999,
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"updated_at": "2021-11-28T01:34:53.104000Z",
"spacegroup": 216
}
]
}