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{
"id": "mp-1173615",
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{
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},
{
"id": "mp-1224779",
"created_at": "2022-09-04T14:42:12.879056Z",
"structure_string": "Gd1 Al1 Ni4\n1.0\n2.523990 -4.223318 0.000000\n2.523990 4.223318 0.000000\n0.000000 0.000000 4.021186\nGd Al Ni\n1 1 4\ndirect\n0.500000 0.500000 0.000000 Gd\n0.000000 0.000000 0.500000 Al\n0.166818 0.833182 0.000000 Ni\n0.833182 0.166818 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n",
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{
"id": "mp-1333743",
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"structure_string": "Mn4 Zn4 Ni4 P8 O36\n1.0\n6.184472 0.000000 0.000000\n0.000000 7.253327 0.000000\n0.000000 0.000000 14.303477\nMn Zn Ni P O\n4 4 4 8 36\ndirect\n0.750000 0.352370 0.381254 Mn\n0.250000 0.647630 0.618746 Mn\n0.250000 0.852370 0.118746 Mn\n0.750000 0.147630 0.881254 Mn\n0.750000 0.880397 0.283807 Zn\n0.750000 0.619603 0.783807 Zn\n0.250000 0.119603 0.716193 Zn\n0.250000 0.380397 0.216193 Zn\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.250000 0.360547 0.433479 P\n0.750000 0.639453 0.566521 P\n0.750000 0.860547 0.066521 P\n0.250000 0.139453 0.933479 P\n0.750000 0.394256 0.200053 P\n0.250000 0.605744 0.799947 P\n0.250000 0.894256 0.299947 P\n0.750000 0.105744 0.700053 P\n0.037848 0.608569 0.858206 O\n0.537848 0.391431 0.141794 O\n0.962152 0.108569 0.641794 O\n0.462152 0.891431 0.358206 O\n0.962152 0.391431 0.141794 O\n0.462152 0.608569 0.858206 O\n0.037848 0.891431 0.358206 O\n0.537848 0.108569 0.641794 O\n0.250000 0.328902 0.980074 O\n0.750000 0.671098 0.019926 O\n0.750000 0.828902 0.519926 O\n0.250000 0.171098 0.480074 O\n0.750000 0.144266 0.447459 O\n0.250000 0.855734 0.552541 O\n0.250000 0.644266 0.052541 O\n0.750000 0.355734 0.947459 O\n0.750000 0.217064 0.265286 O\n0.250000 0.782936 0.734714 O\n0.250000 0.717064 0.234714 O\n0.750000 0.282936 0.765286 O\n0.440870 0.122307 0.862741 O\n0.940870 0.877693 0.137259 O\n0.559130 0.622307 0.637259 O\n0.059130 0.377693 0.362741 O\n0.559130 0.877693 0.137259 O\n0.059130 0.122307 0.862741 O\n0.440870 0.377693 0.362741 O\n0.940870 0.622307 0.637259 O\n0.750000 0.943952 0.773096 O\n0.250000 0.056048 0.226904 O\n0.250000 0.443952 0.726904 O\n0.750000 0.556048 0.273096 O\n0.750000 0.011470 0.994056 O\n0.250000 0.988530 0.005944 O\n0.250000 0.511470 0.505944 O\n0.750000 0.488530 0.494056 O\n",
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"formula_full": "Mn4 Zn4 Ni4 P8 O36",
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{
"id": "mp-37312",
"created_at": "2022-09-04T14:42:12.880133Z",
"structure_string": "Na2 La16 Se24\n1.0\n-4.548446 4.548446 13.670215\n4.548446 -4.548446 13.670215\n4.548446 4.548446 -13.670215\nNa La Se\n2 16 24\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500000 Na\n0.340912 0.456205 0.377569 La\n0.078637 0.963343 0.622431 La\n0.666826 0.666826 0.000000 La\n0.375000 0.004894 0.129894 La\n0.671363 0.793795 0.384707 La\n0.083174 0.583174 0.500000 La\n0.409088 0.286657 0.615294 La\n0.875000 0.245106 0.870106 La\n0.713343 0.328637 0.122431 La\n0.995106 0.125000 0.370106 La\n0.416826 0.916826 0.500000 La\n0.754894 0.625000 0.629894 La\n0.206205 0.590912 0.877569 La\n0.333174 0.333174 0.000000 La\n0.036657 0.659088 0.115294 La\n0.543795 0.921363 0.884706 La\n0.008673 0.608981 0.251333 Se\n0.573425 0.326321 0.605551 Se\n0.357648 0.757340 0.748667 Se\n0.392352 0.641019 0.899691 Se\n0.741327 0.492660 0.100309 Se\n0.720771 0.967874 0.394449 Se\n0.342365 0.938912 0.249114 Se\n0.029229 0.923679 0.747104 Se\n0.906749 0.657635 0.596547 Se\n0.689798 0.093251 0.750886 Se\n0.176575 0.282126 0.252896 Se\n0.717874 0.970771 0.894449 Se\n0.076321 0.823425 0.105551 Se\n0.061088 0.310202 0.403453 Se\n0.673679 0.279229 0.247104 Se\n0.358981 0.258673 0.751333 Se\n0.242660 0.991327 0.600309 Se\n0.032126 0.426575 0.752896 Se\n0.507340 0.607648 0.248667 Se\n0.060202 0.311088 0.903453 Se\n0.407635 0.156749 0.096547 Se\n0.391019 0.642352 0.399691 Se\n0.688912 0.592365 0.749114 Se\n0.843251 0.939798 0.250886 Se\n",
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{
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"structure_string": "Co2 N4 O16\n1.0\n8.406090 0.000000 0.000000\n0.000000 5.692364 0.000000\n0.000000 5.269501 5.757753\nCo N O\n2 4 16\ndirect\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.207052 0.072611 0.672344 N\n0.292948 0.072611 0.172344 N\n0.792948 0.927389 0.327656 N\n0.707052 0.927389 0.827656 N\n0.270826 0.927663 0.615539 O\n0.229174 0.927663 0.115539 O\n0.729174 0.072337 0.384461 O\n0.770826 0.072337 0.884461 O\n0.076989 0.936780 0.789110 O\n0.423011 0.936780 0.289110 O\n0.923011 0.063220 0.210890 O\n0.576989 0.063220 0.710890 O\n0.262905 0.311752 0.621936 O\n0.237095 0.311752 0.121936 O\n0.737095 0.688248 0.378064 O\n0.762905 0.688248 0.878064 O\n0.977873 0.590248 0.216883 O\n0.522127 0.590248 0.716883 O\n0.022127 0.409752 0.783117 O\n0.477873 0.409752 0.283117 O\n",
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{
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"structure_string": "K2 Na1 Ni1 F6\n1.0\n0.000000 4.171621 4.171621\n4.171621 0.000000 4.171621\n4.171621 4.171621 0.000000\nK Na Ni F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ni\n0.770342 0.229658 0.770342 F\n0.229658 0.229658 0.770342 F\n0.770342 0.770342 0.229658 F\n0.770342 0.229658 0.229658 F\n0.229658 0.770342 0.229658 F\n0.229658 0.770342 0.770342 F\n",
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{
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"structure_string": "Ba12 Nb4 As12 O4\n1.0\n6.820362 0.000000 0.000000\n0.000000 11.254607 0.000000\n0.000000 0.000000 13.677495\nBa Nb As O\n12 4 12 4\ndirect\n0.243299 0.045220 0.130826 Ba\n0.256701 0.545220 0.630826 Ba\n0.243299 0.454780 0.130826 Ba\n0.743299 0.045220 0.369174 Ba\n0.756701 0.954780 0.869174 Ba\n0.743299 0.454780 0.369174 Ba\n0.756701 0.545220 0.869174 Ba\n0.256701 0.954780 0.630826 Ba\n0.273272 0.250000 0.872007 Ba\n0.773272 0.250000 0.627993 Ba\n0.726728 0.750000 0.127993 Ba\n0.226728 0.750000 0.372006 Ba\n0.660318 0.750000 0.545437 Nb\n0.339682 0.250000 0.454563 Nb\n0.160318 0.750000 0.954563 Nb\n0.839682 0.250000 0.045437 Nb\n0.272917 0.250000 0.633313 As\n0.772917 0.250000 0.866687 As\n0.727083 0.750000 0.366687 As\n0.227083 0.750000 0.133313 As\n0.736580 0.443942 0.117355 As\n0.236580 0.443942 0.382645 As\n0.263420 0.943942 0.882645 As\n0.763420 0.556058 0.617355 As\n0.263420 0.556058 0.882645 As\n0.763420 0.943942 0.617355 As\n0.736580 0.056058 0.117355 As\n0.236580 0.056058 0.382645 As\n0.118555 0.250000 0.053380 O\n0.618555 0.250000 0.446620 O\n0.881445 0.750000 0.946620 O\n0.381445 0.750000 0.553380 O\n",
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{
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},
{
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"structure_string": "Ca2 Mg4\n1.0\n1.720700 -8.956400 0.000000\n1.720700 8.956400 0.000000\n0.000000 0.000000 5.617301\nCa Mg\n2 4\ndirect\n0.286474 0.713526 0.250000 Ca\n0.713526 0.286474 0.750000 Ca\n0.604934 0.395066 0.250000 Mg\n0.953311 0.046689 0.250000 Mg\n0.046689 0.953311 0.750000 Mg\n0.395066 0.604934 0.750000 Mg\n",
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"elements": [
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],
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"spacegroup": 63
},
{
"id": "mp-1228105",
"created_at": "2022-09-04T14:42:12.892474Z",
"structure_string": "Ce2 Cd6 As6\n1.0\n-2.247980 -3.905206 0.000000\n-4.501622 0.002040 0.000000\n0.000000 0.000000 -21.677915\nCe Cd As\n2 6 6\ndirect\n0.998825 0.999940 0.500090 Ce\n0.998825 0.999940 0.999910 Ce\n0.333513 0.334344 0.124780 Cd\n0.666411 0.666752 0.875074 Cd\n0.666411 0.666752 0.624926 Cd\n0.333513 0.334344 0.375220 Cd\n0.268849 0.365179 0.750000 Cd\n0.636031 0.636035 0.250000 Cd\n0.332822 0.333721 0.576040 As\n0.665427 0.666960 0.424147 As\n0.665427 0.666960 0.075853 As\n0.332822 0.333721 0.923960 As\n0.599077 0.699476 0.750000 As\n0.301546 0.297877 0.250000 As\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "As-Cd-Ce",
"density": 6.117061472048034,
"density_atomic": 0.03672690048890008,
"volume": 381.19198227008565,
"volume_molar": 16.39708409867057,
"formula_full": "Ce2 Cd6 As6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 40
},
{
"id": "mp-764770",
"created_at": "2022-09-04T14:42:12.895332Z",
"structure_string": "Li26 Mn4 O18\n1.0\n2.779364 5.038400 -0.043604\n-5.432325 -0.000526 8.321435\n8.610500 -4.883505 -0.107364\nLi Mn O\n26 4 18\ndirect\n0.013272 0.425326 0.699729 Li\n0.513156 0.425086 0.199652 Li\n0.800310 0.947732 0.488797 Li\n0.300324 0.947368 0.988799 Li\n0.590330 0.221909 0.259241 Li\n0.090620 0.222187 0.759409 Li\n0.091315 0.218656 0.121726 Li\n0.591537 0.218765 0.621523 Li\n0.006063 0.417029 0.376839 Li\n0.506404 0.417222 0.876762 Li\n0.328749 0.952113 0.624471 Li\n0.828564 0.951839 0.124438 Li\n0.583569 0.420667 0.536484 Li\n0.083701 0.420817 0.036534 Li\n0.675546 0.063069 0.365736 Li\n0.175720 0.063259 0.866140 Li\n0.422959 0.577805 0.453148 Li\n0.923312 0.578080 0.953209 Li\n0.323983 0.752334 0.710511 Li\n0.824137 0.752241 0.210300 Li\n0.887304 0.755019 0.863230 Li\n0.387133 0.755151 0.363200 Li\n0.749948 0.938365 0.815783 Li\n0.249795 0.938144 0.315331 Li\n0.447867 0.578413 0.772354 Li\n0.947995 0.578325 0.272154 Li\n0.378309 0.737314 0.054204 Mn\n0.136278 0.220774 0.441583 Mn\n0.878060 0.737863 0.554036 Mn\n0.636259 0.220847 0.941389 Mn\n0.669798 0.661664 0.348962 O\n0.169860 0.661833 0.849234 O\n0.986046 0.968164 0.666185 O\n0.486144 0.967801 0.165876 O\n0.156022 0.672406 0.482109 O\n0.656280 0.672414 0.982225 O\n0.633718 0.675085 0.659917 O\n0.133450 0.675194 0.159696 O\n0.332211 0.344586 0.335739 O\n0.832572 0.345093 0.835780 O\n0.819219 0.307013 0.479560 O\n0.319246 0.307185 0.979617 O\n0.450821 0.981792 0.826316 O\n0.950716 0.981484 0.325865 O\n0.993139 0.986873 0.981711 O\n0.492637 0.986920 0.481320 O\n0.336427 0.345546 0.667455 O\n0.836062 0.345358 0.167310 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 2.4321945022969786,
"density_atomic": 0.10215770243155889,
"volume": 469.8617809279517,
"volume_molar": 5.894945380192517,
"formula_full": "Li26 Mn4 O18",
"formula_reduced": "Li13Mn2O9",
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"energy": -272.39582196,
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"spacegroup": 1
}
]
}