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{
"id": "mp-1202728",
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"structure_string": "K4 Zr2 Si6 O22\n1.0\n4.101317 -5.390087 0.000000\n4.101317 5.390087 0.000000\n0.000000 0.000000 12.105968\nK Zr Si O\n4 2 6 22\ndirect\n0.527679 0.125222 0.549912 K\n0.125222 0.527679 0.450088 K\n0.472321 0.874778 0.049912 K\n0.874778 0.472321 0.950088 K\n0.407537 0.592463 0.750000 Zr\n0.592463 0.407537 0.250000 Zr\n0.673221 0.673221 0.500000 Si\n0.326779 0.326779 0.000000 Si\n0.289609 0.065475 0.791125 Si\n0.065475 0.289609 0.208875 Si\n0.710391 0.934525 0.291125 Si\n0.934525 0.710391 0.708875 Si\n0.474791 0.652200 0.578730 O\n0.652200 0.474791 0.421270 O\n0.525209 0.347800 0.078730 O\n0.347800 0.525209 0.921270 O\n0.366457 0.277918 0.723456 O\n0.277918 0.366457 0.276544 O\n0.633543 0.722082 0.223456 O\n0.722082 0.633543 0.776544 O\n0.288974 0.114512 0.925374 O\n0.114512 0.288974 0.074626 O\n0.711026 0.885488 0.425374 O\n0.885488 0.711026 0.574626 O\n0.433841 0.910342 0.774277 O\n0.910342 0.433841 0.225723 O\n0.566159 0.089658 0.274277 O\n0.089658 0.566159 0.725723 O\n0.052968 0.947032 0.750000 O\n0.947032 0.052968 0.250000 O\n0.793274 0.050310 0.902606 O\n0.050310 0.793274 0.097394 O\n0.206726 0.949690 0.402606 O\n0.949690 0.206726 0.597394 O\n",
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"spacegroup": 20
},
{
"id": "mp-556229",
"created_at": "2022-09-04T14:42:39.679368Z",
"structure_string": "Li4 Mn2 F10\n1.0\n2.527425 5.108281 0.000000\n-2.527425 5.108281 0.000000\n0.000000 2.834923 6.960033\nLi Mn F\n4 2 10\ndirect\n0.628876 0.642962 0.754509 Li\n0.642962 0.628876 0.254509 Li\n0.371124 0.357038 0.245491 Li\n0.357038 0.371124 0.745491 Li\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.215501 0.784499 0.250000 F\n0.784499 0.215501 0.750000 F\n0.776691 0.395921 0.044733 F\n0.604079 0.223309 0.455267 F\n0.223309 0.604079 0.955267 F\n0.395921 0.776691 0.544733 F\n0.328498 0.026997 0.852354 F\n0.973003 0.671502 0.647646 F\n0.671502 0.973003 0.147646 F\n0.026997 0.328498 0.352354 F\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "F-Li-Mn",
"density": 3.027126827041776,
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"volume": 179.719147834045,
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"formula_full": "Li4 Mn2 F10",
"formula_reduced": "Li2MnF5",
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"updated_at": "2021-11-28T01:35:50.540000Z",
"spacegroup": 15
},
{
"id": "mp-1097153",
"created_at": "2022-09-04T14:42:50.089458Z",
"structure_string": "Li1 Al2 Co1\n1.0\n-5.152420 5.201326 7.119207\n5.152420 -5.201326 7.119207\n5.152420 5.201326 -7.119207\nLi Al Co\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.726195 0.000000 0.726195 Al\n0.273805 0.000000 0.273805 Al\n0.500000 0.000000 0.500000 Co\n",
"nsites": 4,
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],
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"density": 0.26074985057141115,
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"volume": 763.1623630341442,
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"formula_full": "Li1 Al2 Co1",
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},
{
"id": "mp-1210580",
"created_at": "2022-09-04T14:42:41.951743Z",
"structure_string": "Na2 Lu2 Re8 O40\n1.0\n12.325305 0.000000 0.000000\n0.000000 12.325305 0.000000\n0.000000 0.000000 5.928014\nNa Lu Re O\n2 2 8 40\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.250000 Lu\n0.500000 0.000000 0.750000 Lu\n0.415862 0.723815 0.029533 Re\n0.584138 0.276185 0.029533 Re\n0.276185 0.415862 0.970467 Re\n0.915862 0.776185 0.529533 Re\n0.723815 0.584138 0.970467 Re\n0.084138 0.223815 0.529533 Re\n0.776185 0.084138 0.470467 Re\n0.223815 0.915862 0.470467 Re\n0.187800 0.958520 0.201148 O\n0.812200 0.041480 0.201148 O\n0.041480 0.187800 0.798852 O\n0.687800 0.541480 0.701148 O\n0.958520 0.812200 0.798852 O\n0.312200 0.458520 0.701148 O\n0.541480 0.312200 0.298852 O\n0.458520 0.687800 0.298852 O\n0.359431 0.477452 0.169396 O\n0.640569 0.522548 0.169396 O\n0.522548 0.359431 0.830604 O\n0.859431 0.022548 0.669396 O\n0.477452 0.640569 0.830604 O\n0.140569 0.977452 0.669396 O\n0.022548 0.140569 0.330604 O\n0.977452 0.859431 0.330604 O\n0.135023 0.448870 0.025757 O\n0.864977 0.551130 0.025757 O\n0.551130 0.135023 0.974243 O\n0.635023 0.051130 0.525757 O\n0.448870 0.864977 0.974243 O\n0.364977 0.948870 0.525757 O\n0.051130 0.364977 0.474243 O\n0.948870 0.635023 0.474243 O\n0.208414 0.776543 0.490389 O\n0.791586 0.223457 0.490389 O\n0.223457 0.208414 0.509611 O\n0.708414 0.723457 0.990389 O\n0.776543 0.791586 0.509611 O\n0.291586 0.276543 0.990389 O\n0.723457 0.291586 0.009611 O\n0.276543 0.708414 0.009611 O\n0.073050 0.630823 0.004822 O\n0.926950 0.369177 0.004822 O\n0.369177 0.073050 0.995178 O\n0.573050 0.869177 0.504822 O\n0.630823 0.926950 0.995178 O\n0.426950 0.130823 0.504822 O\n0.869177 0.426950 0.495178 O\n0.130823 0.573050 0.495178 O\n",
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"elements": [
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],
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"volume": 900.5432405214591,
"volume_molar": 10.429227220936083,
"formula_full": "Na2 Lu2 Re8 O40",
"formula_reduced": "NaLu(ReO5)4",
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"updated_at": "2021-11-28T01:35:49.813000Z",
"spacegroup": 118
},
{
"id": "mp-5053",
"created_at": "2022-09-04T14:42:43.701140Z",
"structure_string": "K24 Cr24 F96\n1.0\n7.584264 0.000000 0.000000\n0.000000 16.076028 0.000000\n0.000000 0.000000 18.710525\nK Cr F\n24 24 96\ndirect\n0.750000 0.543199 0.968437 K\n0.250000 0.456801 0.031563 K\n0.750000 0.043199 0.531563 K\n0.250000 0.956801 0.468437 K\n0.250000 0.039320 0.023195 K\n0.750000 0.960680 0.976805 K\n0.250000 0.539320 0.476805 K\n0.750000 0.460680 0.523195 K\n0.250000 0.069803 0.679869 K\n0.750000 0.930197 0.320131 K\n0.250000 0.569803 0.820131 K\n0.750000 0.430197 0.179869 K\n0.250000 0.399104 0.665671 K\n0.750000 0.600896 0.334329 K\n0.250000 0.899104 0.834329 K\n0.750000 0.100896 0.165671 K\n0.250000 0.281878 0.210222 K\n0.750000 0.718122 0.789778 K\n0.250000 0.781878 0.289778 K\n0.750000 0.218122 0.710222 K\n0.750000 0.459422 0.714702 K\n0.250000 0.540578 0.285298 K\n0.750000 0.959422 0.785298 K\n0.250000 0.040578 0.214702 K\n0.499288 0.131807 0.868980 Cr\n0.999288 0.868193 0.131020 Cr\n0.000712 0.631807 0.631020 Cr\n0.500712 0.368193 0.368980 Cr\n0.500712 0.868193 0.131020 Cr\n0.000712 0.131807 0.868980 Cr\n0.999288 0.368193 0.368980 Cr\n0.499288 0.631807 0.631020 Cr\n0.497973 0.364057 0.873790 Cr\n0.997973 0.635943 0.126210 Cr\n0.002027 0.864057 0.626210 Cr\n0.502027 0.135943 0.373790 Cr\n0.502027 0.635943 0.126210 Cr\n0.002027 0.364057 0.873790 Cr\n0.997973 0.135943 0.373790 Cr\n0.497973 0.864057 0.626210 Cr\n0.499046 0.247225 0.046973 Cr\n0.999046 0.752775 0.953027 Cr\n0.000954 0.747225 0.453027 Cr\n0.500954 0.252775 0.546973 Cr\n0.500954 0.752775 0.953027 Cr\n0.000954 0.247225 0.046973 Cr\n0.999046 0.252775 0.546973 Cr\n0.499046 0.747225 0.453027 Cr\n0.541047 0.096897 0.773540 F\n0.041047 0.903103 0.226460 F\n0.958953 0.596897 0.726460 F\n0.458953 0.403103 0.273540 F\n0.458953 0.903103 0.226460 F\n0.958953 0.096897 0.773540 F\n0.041047 0.403103 0.273540 F\n0.541047 0.596897 0.726460 F\n0.458420 0.163645 0.969963 F\n0.958420 0.836355 0.030037 F\n0.041580 0.663645 0.530037 F\n0.541580 0.336355 0.469963 F\n0.541580 0.836355 0.030037 F\n0.041580 0.163645 0.969963 F\n0.958420 0.336355 0.469963 F\n0.458420 0.663645 0.530037 F\n0.461496 0.019355 0.899114 F\n0.961496 0.980645 0.100886 F\n0.038504 0.519355 0.600886 F\n0.538504 0.480645 0.399114 F\n0.538504 0.980645 0.100886 F\n0.038504 0.019355 0.899114 F\n0.961496 0.480645 0.399114 F\n0.461496 0.519355 0.600886 F\n0.548813 0.248369 0.840050 F\n0.048813 0.751631 0.159950 F\n0.951187 0.748369 0.659950 F\n0.451187 0.251631 0.340050 F\n0.451187 0.751631 0.159950 F\n0.951187 0.248369 0.840050 F\n0.048813 0.251631 0.340050 F\n0.548813 0.748369 0.659950 F\n0.460308 0.399001 0.778019 F\n0.960308 0.600999 0.221981 F\n0.039692 0.899001 0.721981 F\n0.539692 0.100999 0.278019 F\n0.539692 0.600999 0.221981 F\n0.039692 0.399001 0.778019 F\n0.960308 0.100999 0.278019 F\n0.460308 0.899001 0.721981 F\n0.750000 0.113903 0.893607 F\n0.250000 0.886097 0.106393 F\n0.750000 0.613903 0.606393 F\n0.250000 0.386097 0.393607 F\n0.750000 0.393790 0.859665 F\n0.250000 0.606210 0.140335 F\n0.750000 0.893790 0.640335 F\n0.250000 0.106210 0.359665 F\n0.250000 0.147719 0.845193 F\n0.750000 0.852281 0.154807 F\n0.250000 0.647719 0.654807 F\n0.750000 0.352281 0.345193 F\n0.250000 0.333511 0.888808 F\n0.750000 0.666489 0.111192 F\n0.250000 0.833511 0.611192 F\n0.750000 0.166489 0.388808 F\n0.457441 0.473238 0.909353 F\n0.957441 0.526762 0.090647 F\n0.042559 0.973238 0.590647 F\n0.542559 0.026762 0.409353 F\n0.542559 0.526762 0.090647 F\n0.042559 0.473238 0.909353 F\n0.957441 0.026762 0.409353 F\n0.457441 0.973238 0.590647 F\n0.250000 0.281208 0.039155 F\n0.750000 0.718792 0.960845 F\n0.250000 0.781208 0.460845 F\n0.750000 0.218792 0.539155 F\n0.442115 0.163734 0.115778 F\n0.942115 0.836266 0.884222 F\n0.057885 0.663734 0.384222 F\n0.557885 0.336266 0.615778 F\n0.557885 0.836266 0.884222 F\n0.057885 0.163734 0.115778 F\n0.942115 0.336266 0.615778 F\n0.442115 0.663734 0.384222 F\n0.552032 0.331977 0.973719 F\n0.052032 0.668023 0.026281 F\n0.947968 0.831977 0.526281 F\n0.447968 0.168023 0.473719 F\n0.447968 0.668023 0.026281 F\n0.947968 0.331977 0.973719 F\n0.052032 0.168023 0.473719 F\n0.552032 0.831977 0.526281 F\n0.519631 0.327882 0.119806 F\n0.019631 0.672118 0.880194 F\n0.980369 0.827882 0.380194 F\n0.480369 0.172118 0.619806 F\n0.480369 0.672118 0.880194 F\n0.980369 0.327882 0.119806 F\n0.019631 0.172118 0.619806 F\n0.519631 0.827882 0.380194 F\n0.750000 0.213276 0.052468 F\n0.250000 0.786724 0.947532 F\n0.750000 0.713276 0.447532 F\n0.250000 0.286724 0.552468 F\n",
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"formula_full": "K24 Cr24 F96",
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},
{
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"structure_string": "Ba2 Ca1 Tl2 Cu4 O12\n1.0\n3.745807 0.000000 -0.341720\n-0.031174 3.745677 -0.341720\n0.203635 0.205337 22.933130\nBa Ca Tl Cu O\n2 1 2 4 12\ndirect\n0.845301 0.845301 0.690601 Ba\n0.154699 0.154699 0.309399 Ba\n0.000000 0.000000 0.000000 Ca\n0.723057 0.723057 0.446114 Tl\n0.276943 0.276943 0.553886 Tl\n0.395903 0.395903 0.791805 Cu\n0.541973 0.541973 0.083944 Cu\n0.604097 0.604097 0.208195 Cu\n0.458027 0.458027 0.916056 Cu\n0.466751 0.966751 0.933502 O\n0.677183 0.677183 0.354367 O\n0.533249 0.033249 0.066498 O\n0.966751 0.466751 0.933502 O\n0.322817 0.322817 0.645633 O\n0.112570 0.612570 0.225140 O\n0.750000 0.250000 0.500000 O\n0.612570 0.112570 0.225140 O\n0.887430 0.387430 0.774860 O\n0.033249 0.533249 0.066498 O\n0.387430 0.887430 0.774860 O\n0.250000 0.750000 0.500000 O\n",
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},
{
"id": "mp-643706",
"created_at": "2022-09-04T14:42:41.963805Z",
"structure_string": "Cs6 Mn2 H10\n1.0\n-4.220438 4.220438 6.318878\n4.220438 -4.220438 6.318878\n4.220438 4.220438 -6.318878\nCs Mn H\n6 2 10\ndirect\n0.250000 0.250000 0.000000 Cs\n0.750000 0.750000 0.000000 Cs\n0.183376 0.683376 0.866751 Cs\n0.816624 0.316624 0.133249 Cs\n0.683376 0.816624 0.500000 Cs\n0.316624 0.183376 0.500000 Cs\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.453286 0.953286 0.738498 H\n0.214788 0.714788 0.261502 H\n0.953286 0.214788 0.500000 H\n0.714788 0.453286 0.500000 H\n0.546714 0.046714 0.261502 H\n0.785212 0.285212 0.738498 H\n0.046714 0.785212 0.500000 H\n0.285212 0.546714 0.500000 H\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n",
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