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{
"id": "mp-1182536",
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"structure_string": "Ca6 As4 O38\n1.0\n11.881052 0.358869 0.290287\n-4.198938 10.873517 -0.437259\n0.290679 -0.203975 6.080458\nCa As O\n6 4 38\ndirect\n0.825423 0.440327 0.677178 Ca\n0.174577 0.559673 0.322822 Ca\n0.882765 0.677618 0.191100 Ca\n0.117235 0.322382 0.808900 Ca\n0.849454 0.096114 0.484783 Ca\n0.150546 0.903886 0.515217 Ca\n0.731130 0.842057 0.742511 As\n0.268870 0.157943 0.257489 As\n0.910039 0.372192 0.202158 As\n0.089961 0.627808 0.797842 As\n0.811899 0.866358 0.040346 O\n0.188101 0.133642 0.959654 O\n0.871833 0.892661 0.566274 O\n0.128167 0.107339 0.433726 O\n0.659342 0.694705 0.747549 O\n0.340658 0.305295 0.252451 O\n0.578822 0.929629 0.111045 O\n0.421178 0.070371 0.888955 O\n0.056397 0.376486 0.157229 O\n0.943603 0.623514 0.842771 O\n0.922015 0.516321 0.325772 O\n0.077985 0.483679 0.674228 O\n0.837178 0.279688 0.411066 O\n0.162822 0.720312 0.588934 O\n0.834882 0.336610 0.965330 O\n0.165118 0.663390 0.034670 O\n0.568240 0.287691 0.632380 O\n0.431760 0.712309 0.367620 O\n0.685495 0.524943 0.388491 O\n0.314505 0.475057 0.611509 O\n0.698884 0.520250 0.021625 O\n0.301116 0.479750 0.978375 O\n0.941144 0.813569 0.527373 O\n0.058856 0.186431 0.472627 O\n0.061665 0.834866 0.193210 O\n0.938335 0.165134 0.806790 O\n0.868103 0.978388 0.116186 O\n0.131897 0.021612 0.883814 O\n0.686599 0.955785 0.672108 O\n0.313401 0.044215 0.327892 O\n0.639762 0.041200 0.172760 O\n0.360238 0.958800 0.827240 O\n0.583960 0.118258 0.212028 O\n0.416040 0.881742 0.787972 O\n0.529434 0.699610 0.319790 O\n0.470566 0.300390 0.680210 O\n0.643465 0.463577 0.200938 O\n0.356535 0.536423 0.799062 O\n",
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{
"id": "mp-761922",
"created_at": "2022-09-04T14:39:09.579157Z",
"structure_string": "Li2 Nb2 Te6 O24\n1.0\n7.440119 0.000000 0.000000\n0.325990 7.437250 0.000000\n0.298380 0.327768 7.433129\nLi Nb Te O\n2 2 6 24\ndirect\n0.776671 0.269110 0.272831 Li\n0.283627 0.792390 0.787377 Li\n0.995125 0.998272 0.999827 Nb\n0.499094 0.998720 0.495615 Nb\n0.999651 0.498736 0.994894 Te\n0.999077 0.994531 0.499924 Te\n0.499589 0.000559 0.999511 Te\n0.999128 0.499111 0.498713 Te\n0.498742 0.496600 0.998202 Te\n0.495312 0.499696 0.498622 Te\n0.249547 0.429210 0.059013 O\n0.056386 0.944395 0.253967 O\n0.052797 0.250201 0.428622 O\n0.425894 0.744572 0.050911 O\n0.439887 0.058083 0.242794 O\n0.246518 0.566416 0.435095 O\n0.061490 0.430050 0.746367 O\n0.560840 0.430431 0.247099 O\n0.242626 0.936399 0.563942 O\n0.742519 0.944628 0.062427 O\n0.441638 0.255224 0.554523 O\n0.936332 0.256573 0.057359 O\n0.060903 0.740114 0.934283 O\n0.553260 0.740995 0.440575 O\n0.253126 0.041897 0.934101 O\n0.754275 0.055419 0.434407 O\n0.432123 0.565271 0.748865 O\n0.930541 0.555259 0.247118 O\n0.747662 0.426106 0.548711 O\n0.548018 0.937061 0.754005 O\n0.566221 0.250999 0.934566 O\n0.931020 0.743792 0.563484 O\n0.938859 0.051038 0.743715 O\n0.746953 0.565073 0.934688 O\n",
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"formula_full": "Li2 Nb2 Te6 O24",
"formula_reduced": "LiNb(TeO4)3",
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{
"id": "mp-773067",
"created_at": "2022-09-04T14:39:07.926487Z",
"structure_string": "Er12 Ta4 O28\n1.0\n7.428583 0.000000 0.000000\n0.000000 7.507764 0.000000\n0.000000 0.000000 10.525805\nEr Ta O\n12 4 28\ndirect\n0.012454 0.795294 0.250000 Er\n0.251852 0.967841 0.519695 Er\n0.251852 0.967841 0.980305 Er\n0.248148 0.467841 0.019695 Er\n0.248148 0.467841 0.480305 Er\n0.487546 0.295294 0.750000 Er\n0.512454 0.704706 0.250000 Er\n0.751852 0.532159 0.519695 Er\n0.751852 0.532159 0.980305 Er\n0.748148 0.032159 0.019695 Er\n0.748148 0.032159 0.480305 Er\n0.987546 0.204706 0.750000 Er\n0.999393 0.747634 0.750000 Ta\n0.500607 0.247634 0.250000 Ta\n0.499393 0.752366 0.750000 Ta\n0.000607 0.252366 0.250000 Ta\n0.036174 0.045700 0.124030 O\n0.036174 0.045700 0.375970 O\n0.040110 0.582200 0.611711 O\n0.040110 0.582200 0.888289 O\n0.248495 0.336063 0.250000 O\n0.254964 0.731176 0.116005 O\n0.254964 0.731176 0.383995 O\n0.245036 0.231176 0.616005 O\n0.245036 0.231176 0.883995 O\n0.251505 0.836063 0.750000 O\n0.459890 0.082200 0.111711 O\n0.459890 0.082200 0.388289 O\n0.463826 0.545700 0.624030 O\n0.463826 0.545700 0.875970 O\n0.536174 0.454300 0.124030 O\n0.536174 0.454300 0.375970 O\n0.540110 0.917800 0.611711 O\n0.540110 0.917800 0.888289 O\n0.748495 0.163937 0.250000 O\n0.754964 0.768824 0.116005 O\n0.754964 0.768824 0.383995 O\n0.745036 0.268824 0.616005 O\n0.745036 0.268824 0.883995 O\n0.751505 0.663937 0.750000 O\n0.959890 0.417800 0.111711 O\n0.959890 0.417800 0.388289 O\n0.963826 0.954300 0.624030 O\n0.963826 0.954300 0.875970 O\n",
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"density": 8.99190459564395,
"density_atomic": 0.0749515750786669,
"volume": 587.045701892441,
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"formula_full": "Er12 Ta4 O28",
"formula_reduced": "Er3TaO7",
"formula_anonymous": "AB3C7",
"energy": -410.97085717,
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{
"id": "mp-1184301",
"created_at": "2022-09-04T14:39:06.938923Z",
"structure_string": "Ga6 Ag2\n1.0\n2.907178 -5.035381 0.000000\n2.907178 5.035381 0.000000\n0.000000 0.000000 5.142811\nGa Ag\n6 2\ndirect\n0.166501 0.333002 0.250000 Ga\n0.666998 0.833499 0.250000 Ga\n0.166501 0.833499 0.250000 Ga\n0.833499 0.666998 0.750000 Ga\n0.333002 0.166501 0.750000 Ga\n0.833499 0.166501 0.750000 Ga\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n",
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"elements": [
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"density": 6.992859407357946,
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"formula_full": "Ga6 Ag2",
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{
"id": "mp-32108",
"created_at": "2022-09-04T14:39:09.606185Z",
"structure_string": "Mo4 P6 O22\n1.0\n4.458862 6.070528 0.000000\n-4.458862 6.070528 0.000000\n0.000000 3.776984 8.300981\nMo P O\n4 6 22\ndirect\n0.359812 0.883163 0.706832 Mo\n0.631367 0.114561 0.794166 Mo\n0.116837 0.640188 0.293168 Mo\n0.885439 0.368633 0.205834 Mo\n0.543127 0.672193 0.034468 P\n0.327807 0.456873 0.965532 P\n0.671308 0.542663 0.539870 P\n0.457337 0.328692 0.460130 P\n0.038102 0.961898 0.500000 P\n0.961003 0.038997 0.000000 P\n0.050347 0.766483 0.466210 O\n0.522620 0.841106 0.878056 O\n0.158894 0.477380 0.121944 O\n0.616919 0.283744 0.315846 O\n0.282075 0.617781 0.820072 O\n0.841863 0.537305 0.384739 O\n0.133620 0.007001 0.851461 O\n0.022306 0.124240 0.350308 O\n0.607712 0.743578 0.568565 O\n0.382219 0.717925 0.179928 O\n0.716256 0.383081 0.684154 O\n0.256422 0.392288 0.431435 O\n0.233517 0.949653 0.533790 O\n0.960088 0.227680 0.027520 O\n0.772320 0.039912 0.972480 O\n0.492418 0.507582 0.500000 O\n0.743217 0.621656 0.055665 O\n0.992999 0.866380 0.148539 O\n0.462695 0.158136 0.615261 O\n0.378344 0.256783 0.944335 O\n0.875760 0.977694 0.649692 O\n0.509881 0.490119 0.000000 O\n",
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"formula_full": "Mo4 P6 O22",
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"energy": -263.3898176,
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{
"id": "mp-780883",
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"structure_string": "Mn6 O4 F8\n1.0\n3.604803 4.555221 0.000000\n-3.604803 4.555221 0.000000\n0.000000 2.444375 6.711967\nMn O F\n6 4 8\ndirect\n0.667188 0.667188 0.836087 Mn\n0.349412 0.349412 0.670491 Mn\n0.650588 0.650588 0.329509 Mn\n0.332812 0.332812 0.163913 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.570659 0.570659 0.627259 O\n0.241058 0.241058 0.960731 O\n0.758942 0.758942 0.039269 O\n0.429341 0.429341 0.372741 O\n0.639824 0.021762 0.673071 F\n0.978238 0.360176 0.326929 F\n0.878843 0.878843 0.305243 F\n0.121157 0.121157 0.694757 F\n0.360176 0.978238 0.326929 F\n0.021762 0.639824 0.673071 F\n0.692573 0.307427 0.000000 F\n0.307427 0.692573 0.000000 F\n",
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"formula_full": "Mn6 O4 F8",
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{
"id": "mp-32023",
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"structure_string": "Li2 Mn4 P6 O24\n1.0\n2.604296 3.947644 0.000000\n-2.604296 3.947644 0.000000\n0.000000 0.680959 19.289691\nLi Mn P O\n2 4 6 24\ndirect\n0.998529 0.998529 0.838187 Li\n0.001471 0.001471 0.161813 Li\n0.001159 0.001159 0.331285 Mn\n0.998841 0.998841 0.668715 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.343964 0.343964 0.412538 P\n0.656036 0.656036 0.587462 P\n0.346810 0.346810 0.745156 P\n0.653190 0.653190 0.254844 P\n0.649669 0.649669 0.922857 P\n0.350331 0.350331 0.077143 P\n0.767752 0.767752 0.318378 O\n0.289877 0.774840 0.927638 O\n0.775518 0.292839 0.261293 O\n0.257602 0.257602 0.815665 O\n0.782610 0.293740 0.588040 O\n0.240384 0.240384 0.481308 O\n0.762522 0.762522 0.651403 O\n0.237478 0.237478 0.348597 O\n0.759616 0.759616 0.518692 O\n0.225160 0.710123 0.072362 O\n0.259887 0.259887 0.148224 O\n0.293740 0.782610 0.588040 O\n0.765101 0.765101 0.985433 O\n0.234899 0.234899 0.014567 O\n0.707161 0.224482 0.738707 O\n0.232248 0.232248 0.681622 O\n0.706260 0.217390 0.411960 O\n0.742398 0.742398 0.184335 O\n0.740113 0.740113 0.851776 O\n0.224482 0.707161 0.738707 O\n0.217390 0.706260 0.411960 O\n0.710123 0.225160 0.072362 O\n0.292839 0.775518 0.261293 O\n0.774840 0.289877 0.927638 O\n",
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"formula_full": "Li2 Mn4 P6 O24",
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{
"id": "mp-1046049",
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"structure_string": "Ta4 Te2 O16\n1.0\n3.054905 9.973701 0.000000\n-3.054905 9.973701 0.000000\n0.000000 0.343056 5.249555\nTa Te O\n4 2 16\ndirect\n0.695545 0.038746 0.236577 Ta\n0.961254 0.304455 0.263423 Ta\n0.304455 0.961254 0.763423 Ta\n0.038746 0.695545 0.736577 Ta\n0.353229 0.646771 0.250000 Te\n0.646771 0.353229 0.750000 Te\n0.794306 0.089831 0.917764 O\n0.910169 0.205694 0.582236 O\n0.205694 0.910169 0.082236 O\n0.089831 0.794306 0.417764 O\n0.555149 0.340206 0.432336 O\n0.659794 0.444851 0.067664 O\n0.444851 0.659794 0.567664 O\n0.340206 0.555149 0.932336 O\n0.756412 0.915317 0.569488 O\n0.084683 0.243588 0.930512 O\n0.203610 0.427618 0.650386 O\n0.572382 0.796390 0.849614 O\n0.796390 0.572382 0.349614 O\n0.427618 0.203610 0.150386 O\n0.915317 0.756412 0.069488 O\n0.243588 0.084683 0.430512 O\n",
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{
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{
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"formula_full": "Mg2 Ag2 F6",
"formula_reduced": "MgAgF3",
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{
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"formula_full": "Nb1 Ga1 Os2",
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{
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"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n1.670399 -2.893215 0.000000\n1.670399 2.893215 0.000000\n0.000000 0.000000 38.074241\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333333 0.666667 0.331568 Te\n0.333333 0.666667 0.231968 Te\n0.333333 0.666667 0.469694 Mo\n0.666667 0.333333 0.281796 Mo\n0.333333 0.666667 0.093919 W\n0.666667 0.333333 0.657532 W\n0.333333 0.666667 0.701523 Se\n0.666667 0.333333 0.425895 Se\n0.666667 0.333333 0.513461 Se\n0.333333 0.666667 0.613545 Se\n0.666667 0.333333 0.053916 S\n0.666667 0.333333 0.133930 S\n",
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],
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"formula_full": "Te2 Mo2 W2 Se4 S2",
"formula_reduced": "TeMoWSe2S",
"formula_anonymous": "ABCDE2",
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]
}