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{
"id": "mp-1209230",
"created_at": "2022-09-04T14:43:35.864745Z",
"structure_string": "Sc2 N6 F12\n1.0\n5.303438 0.000000 0.000000\n0.000000 5.565116 0.000000\n0.000000 4.787384 10.520488\nSc N F\n2 6 12\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.387096 0.746372 0.245630 N\n0.612904 0.253628 0.754370 N\n0.887096 0.253628 0.254370 N\n0.112904 0.746372 0.745630 N\n0.731083 0.062115 0.093353 F\n0.268917 0.937885 0.906647 F\n0.231083 0.937885 0.406647 F\n0.768917 0.062115 0.593353 F\n0.142573 0.735250 0.205497 F\n0.857427 0.264750 0.794503 F\n0.642573 0.264750 0.294503 F\n0.357427 0.735250 0.705497 F\n0.220614 0.302079 0.010576 F\n0.779386 0.697921 0.989424 F\n0.720614 0.697921 0.489424 F\n0.279386 0.302079 0.510576 F\n",
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{
"id": "mp-753662",
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"structure_string": "K4 Mg4 O6\n1.0\n6.302466 0.000000 0.000000\n0.000000 5.951109 0.000000\n0.000000 2.603920 5.830878\nK Mg O\n4 4 6\ndirect\n0.367583 0.178226 0.073587 K\n0.867583 0.821774 0.426413 K\n0.132417 0.178226 0.573587 K\n0.632417 0.821774 0.926413 K\n0.607709 0.337181 0.424042 Mg\n0.892291 0.337181 0.924042 Mg\n0.107709 0.662819 0.075958 Mg\n0.392291 0.662819 0.575958 Mg\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.858344 0.417113 0.205960 O\n0.358344 0.582887 0.294040 O\n0.641656 0.417113 0.705960 O\n0.141656 0.582887 0.794040 O\n",
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"volume": 218.69677109520336,
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"formula_full": "K4 Mg4 O6",
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"formula_anonymous": "A2B2C3",
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"updated_at": "2021-11-28T01:36:15.206000Z",
"spacegroup": 14
},
{
"id": "mp-763003",
"created_at": "2022-09-04T14:43:36.066841Z",
"structure_string": "Li6 Mn6 F18\n1.0\n5.005754 -7.459675 0.000000\n5.005754 7.459675 0.000000\n-6.110803 0.000000 6.585014\nLi Mn F\n6 6 18\ndirect\n0.915644 0.064529 0.717691 Li\n0.935471 0.282309 0.084356 Li\n0.282309 0.084356 0.935471 Li\n0.717691 0.915644 0.064529 Li\n0.064529 0.717691 0.915644 Li\n0.084356 0.935471 0.282309 Li\n0.006142 0.314569 0.483227 Mn\n0.516773 0.993858 0.685431 Mn\n0.685431 0.516773 0.993858 Mn\n0.314569 0.483227 0.006142 Mn\n0.483227 0.006142 0.314569 Mn\n0.993858 0.685431 0.516773 Mn\n0.988907 0.895210 0.709634 F\n0.691364 0.084667 0.260105 F\n0.104790 0.290366 0.011093 F\n0.641025 0.965252 0.527629 F\n0.034748 0.472371 0.358975 F\n0.739895 0.308636 0.915333 F\n0.915333 0.739895 0.308636 F\n0.290366 0.011093 0.104790 F\n0.472371 0.358975 0.034748 F\n0.527629 0.641025 0.965252 F\n0.709634 0.988907 0.895210 F\n0.084667 0.260105 0.691364 F\n0.260105 0.691364 0.084667 F\n0.965252 0.527629 0.641025 F\n0.358975 0.034748 0.472371 F\n0.895210 0.709634 0.988907 F\n0.308636 0.915333 0.739895 F\n0.011093 0.104790 0.290366 F\n",
"nsites": 30,
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"elements": [
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"density": 2.408308100653744,
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"volume": 491.78593982058464,
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"formula_full": "Li6 Mn6 F18",
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"formula_anonymous": "ABC3",
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"spacegroup": 148
},
{
"id": "mp-1176502",
"created_at": "2022-09-04T14:43:36.108212Z",
"structure_string": "Lu2 Nb2 O8\n1.0\n1.998748 6.683610 0.000000\n-1.998748 6.683610 0.000000\n0.000000 2.120737 6.806411\nLu Nb O\n2 2 8\ndirect\n0.804315 0.804315 0.795458 Lu\n0.195685 0.195685 0.204542 Lu\n0.899054 0.899054 0.213978 Nb\n0.100946 0.100946 0.786022 Nb\n0.951044 0.951044 0.867642 O\n0.867188 0.867188 0.482106 O\n0.245718 0.245718 0.858566 O\n0.369982 0.369982 0.199458 O\n0.630018 0.630018 0.800542 O\n0.754282 0.754282 0.141434 O\n0.132812 0.132812 0.517894 O\n0.048956 0.048956 0.132358 O\n",
"nsites": 12,
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"elements": [
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"O"
],
"chemical_system": "Lu-Nb-O",
"density": 6.060815488404938,
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"volume": 181.85167603769423,
"volume_molar": 9.126136587840948,
"formula_full": "Lu2 Nb2 O8",
"formula_reduced": "LuNbO4",
"formula_anonymous": "ABC4",
"energy": -111.38767215,
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"updated_at": "2021-11-28T01:36:18.269000Z",
"spacegroup": 12
},
{
"id": "mp-1522863",
"created_at": "2022-09-04T14:43:36.261784Z",
"structure_string": "Ba1 Sr1 Nd1 Mn1 O6\n1.0\n0.000000 -4.225041 -4.225041\n4.225041 0.000000 -4.225041\n4.225041 -4.225041 0.000000\nBa Sr Nd Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Mn\n0.772311 0.227689 0.227689 O\n0.227689 0.772311 0.772311 O\n0.772311 0.227689 0.772311 O\n0.227689 0.772311 0.227689 O\n0.772311 0.772311 0.227689 O\n0.227689 0.227689 0.772311 O\n",
"nsites": 10,
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],
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"density_atomic": 0.06629445751934099,
"volume": 150.8421725463635,
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"formula_full": "Ba1 Sr1 Nd1 Mn1 O6",
"formula_reduced": "BaSrNdMnO6",
"formula_anonymous": "ABCDE6",
"energy": -74.51673115000001,
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"updated_at": "2021-11-28T01:36:17.415000Z",
"spacegroup": 216
},
{
"id": "mp-1372663",
"created_at": "2022-09-04T14:43:36.299004Z",
"structure_string": "Mg4 Cr4 O8\n1.0\n2.963285 0.000000 0.000000\n1.476402 8.350926 0.000000\n1.458997 0.366287 8.427738\nMg Cr O\n4 4 8\ndirect\n0.654456 0.924953 0.274253 Mg\n0.345544 0.075047 0.725747 Mg\n0.921754 0.280162 0.378052 Mg\n0.078246 0.719838 0.621948 Mg\n0.372741 0.809772 0.941999 Cr\n0.789744 0.606425 0.316933 Cr\n0.210256 0.393575 0.683067 Cr\n0.627259 0.190228 0.058001 Cr\n0.186285 0.223126 0.904658 O\n0.625388 0.569812 0.678202 O\n0.374612 0.430188 0.321798 O\n0.813715 0.776874 0.095342 O\n0.913202 0.898148 0.768607 O\n0.166518 0.781726 0.392549 O\n0.086798 0.101852 0.231393 O\n0.833482 0.218274 0.607451 O\n",
"nsites": 16,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Mg-O",
"density": 3.4491974836394643,
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"volume": 208.55426888357445,
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"formula_full": "Mg4 Cr4 O8",
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{
"id": "mp-1199441",
"created_at": "2022-09-04T14:43:35.777850Z",
"structure_string": "Dy20 Sn16\n1.0\n-8.045521 0.000000 0.000000\n0.000000 0.000000 -8.149442\n0.000000 -15.529183 0.000000\nDy Sn\n20 16\ndirect\n0.367620 0.835292 0.878585 Dy\n0.867620 0.664708 0.621415 Dy\n0.632380 0.164708 0.378585 Dy\n0.132380 0.335292 0.121415 Dy\n0.632380 0.164708 0.121415 Dy\n0.132380 0.335292 0.378585 Dy\n0.367620 0.835292 0.621415 Dy\n0.867620 0.664708 0.878585 Dy\n0.521758 0.319520 0.902415 Dy\n0.021758 0.180480 0.597585 Dy\n0.478242 0.680480 0.402415 Dy\n0.978242 0.819520 0.097585 Dy\n0.478242 0.680480 0.097585 Dy\n0.978242 0.819520 0.402415 Dy\n0.521758 0.319520 0.597585 Dy\n0.021758 0.180480 0.902415 Dy\n0.197182 0.503068 0.750000 Dy\n0.697182 0.996932 0.750000 Dy\n0.802818 0.496932 0.250000 Dy\n0.302818 0.003068 0.250000 Dy\n0.291592 0.033378 0.041844 Sn\n0.791592 0.466622 0.458156 Sn\n0.708408 0.966622 0.541844 Sn\n0.208408 0.533378 0.958156 Sn\n0.708408 0.966622 0.958156 Sn\n0.208408 0.533378 0.541844 Sn\n0.291592 0.033378 0.458156 Sn\n0.791592 0.466622 0.041844 Sn\n0.565216 0.619658 0.750000 Sn\n0.065216 0.880342 0.750000 Sn\n0.434784 0.380342 0.250000 Sn\n0.934784 0.119658 0.250000 Sn\n0.328778 0.145341 0.750000 Sn\n0.828778 0.354659 0.750000 Sn\n0.671222 0.854659 0.250000 Sn\n0.171222 0.645341 0.250000 Sn\n",
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{
"id": "mp-1354810",
"created_at": "2022-09-04T14:43:35.795407Z",
"structure_string": "Mn6 Fe10 O24\n1.0\n8.245887 0.000000 0.000000\n-2.745043 7.794597 0.000000\n-2.686658 -3.926866 6.839071\nMn Fe O\n6 10 24\ndirect\n0.466579 0.213933 0.750400 Mn\n0.003407 0.999752 0.996431 Mn\n0.000061 0.498270 0.498381 Mn\n0.753475 0.028571 0.718741 Mn\n0.496388 0.498837 0.001603 Mn\n0.252324 0.469880 0.778578 Mn\n0.209336 0.747119 0.042973 Fe\n0.713615 0.751947 0.534361 Fe\n0.961528 0.711813 0.750097 Fe\n0.037769 0.287619 0.249327 Fe\n0.290724 0.252017 0.458178 Fe\n0.787981 0.249583 0.962895 Fe\n0.498619 0.002494 0.502984 Fe\n0.747948 0.539113 0.209746 Fe\n0.248019 0.960545 0.291246 Fe\n0.538677 0.790303 0.250770 Fe\n0.438588 0.956840 0.776282 O\n0.720675 0.260626 0.742353 O\n0.775212 0.994238 0.954038 O\n0.951895 0.508264 0.265122 O\n0.450367 0.723362 0.540242 O\n0.735317 0.774032 0.769435 O\n0.501942 0.458735 0.753593 O\n0.996638 0.778645 0.951897 O\n0.765719 0.033846 0.470393 O\n0.221395 0.198613 0.735460 O\n0.056393 0.289888 0.502589 O\n0.720439 0.454539 0.999837 O\n0.949865 0.715007 0.502977 O\n0.784652 0.790146 0.263449 O\n0.289884 0.556540 0.996305 O\n0.495864 0.545550 0.242457 O\n0.221087 0.951783 0.546786 O\n0.006655 0.224840 0.030873 O\n0.282676 0.225137 0.227337 O\n0.045469 0.506438 0.738401 O\n0.550423 0.275178 0.442552 O\n0.201371 0.989523 0.065017 O\n0.280944 0.737458 0.259852 O\n0.550075 0.048978 0.226049 O\n",
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"volume": 439.57011397908536,
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"formula_full": "Mn6 Fe10 O24",
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{
"id": "mp-763224",
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"structure_string": "Mn8 O13 F3\n1.0\n4.991426 0.000000 0.000000\n-0.016728 7.063938 0.000000\n-0.027045 -1.425656 6.986183\nMn O F\n8 13 3\ndirect\n0.274910 0.570663 0.933738 Mn\n0.742809 0.920792 0.584814 Mn\n0.244876 0.069205 0.922985 Mn\n0.731145 0.421060 0.567372 Mn\n0.247811 0.579650 0.414557 Mn\n0.764510 0.911653 0.068850 Mn\n0.772782 0.435129 0.072736 Mn\n0.224997 0.079856 0.433396 Mn\n0.920917 0.941892 0.829469 O\n0.430717 0.827270 0.937274 O\n0.093392 0.328624 0.940834 O\n0.063227 0.830223 0.440638 O\n0.592122 0.438758 0.829362 O\n0.569730 0.671059 0.559294 O\n0.918424 0.441135 0.329184 O\n0.404094 0.327298 0.439914 O\n0.947577 0.667673 0.061973 O\n0.445399 0.562894 0.166340 O\n0.410688 0.060147 0.670985 O\n0.902213 0.170615 0.557902 O\n0.076113 0.059711 0.170063 O\n0.562721 0.942711 0.319784 F\n0.074129 0.560452 0.685062 F\n0.584694 0.181527 0.063474 F\n",
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{
"id": "mp-558418",
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"structure_string": "Na1 Cr1 F6\n1.0\n5.081620 -2.692304 0.000000\n5.081620 2.692304 0.000000\n3.655204 0.000000 4.439690\nNa Cr F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.213457 0.901516 0.668809 F\n0.901516 0.668809 0.213457 F\n0.331191 0.786543 0.098484 F\n0.098484 0.331191 0.786543 F\n0.786543 0.098484 0.331191 F\n0.668809 0.213457 0.901516 F\n",
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}