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{
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{
"id": "mp-1215833",
"created_at": "2022-09-04T14:46:06.603840Z",
"structure_string": "Yb5 P12 Ir19\n1.0\n6.332617 -10.968415 0.000000\n6.332617 10.968415 0.000000\n0.000000 0.000000 3.984584\nYb P Ir\n5 12 19\ndirect\n0.333333 0.666667 0.000000 Yb\n0.666667 0.333333 0.000000 Yb\n0.183050 0.183050 0.500000 Yb\n0.816950 0.000000 0.500000 Yb\n0.000000 0.816950 0.500000 Yb\n0.820257 0.820257 0.000000 P\n0.179743 0.000000 0.000000 P\n0.000000 0.179743 0.000000 P\n0.310952 0.826987 0.500000 P\n0.173013 0.483965 0.500000 P\n0.516035 0.689048 0.500000 P\n0.826987 0.310952 0.500000 P\n0.483965 0.173013 0.500000 P\n0.689048 0.516035 0.500000 P\n0.358161 0.358161 0.000000 P\n0.641839 0.000000 0.000000 P\n0.000000 0.641839 0.000000 P\n0.196647 0.818882 0.000000 Ir\n0.181118 0.377765 0.000000 Ir\n0.622235 0.803353 0.000000 Ir\n0.818882 0.196647 0.000000 Ir\n0.377765 0.181118 0.000000 Ir\n0.803353 0.622235 0.000000 Ir\n0.714464 0.714464 0.500000 Ir\n0.285536 0.000000 0.500000 Ir\n0.000000 0.285536 0.500000 Ir\n0.130659 0.638254 0.500000 Ir\n0.361746 0.492404 0.500000 Ir\n0.507596 0.869341 0.500000 Ir\n0.638254 0.130659 0.500000 Ir\n0.492404 0.361746 0.500000 Ir\n0.869341 0.507596 0.500000 Ir\n0.539303 0.539303 0.000000 Ir\n0.460697 0.000000 0.000000 Ir\n0.000000 0.460697 0.000000 Ir\n0.000000 0.000000 0.000000 Ir\n",
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"spacegroup": 189
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{
"id": "mp-556889",
"created_at": "2022-09-04T14:46:06.615264Z",
"structure_string": "Ca16 Al24 Mo4 O64\n1.0\n4.718047 -6.612190 0.000000\n4.718047 6.612190 0.000000\n0.000000 0.000000 26.368268\nCa Al Mo O\n16 24 4 64\ndirect\n0.971527 0.437969 0.517043 Ca\n0.009522 0.487760 0.750092 Ca\n0.437969 0.971527 0.482957 Ca\n0.253845 0.308422 0.862296 Ca\n0.487760 0.009522 0.249908 Ca\n0.471527 0.937969 0.982957 Ca\n0.261657 0.232921 0.620465 Ca\n0.808422 0.753845 0.362296 Ca\n0.509522 0.987760 0.749908 Ca\n0.308422 0.253845 0.137704 Ca\n0.937969 0.471527 0.017043 Ca\n0.753845 0.808422 0.637704 Ca\n0.232921 0.261657 0.379535 Ca\n0.987760 0.509522 0.250092 Ca\n0.761657 0.732921 0.879535 Ca\n0.732921 0.761657 0.120465 Ca\n0.743490 0.743490 0.000000 Al\n0.874384 0.124160 0.814642 Al\n0.124160 0.874384 0.185358 Al\n0.591485 0.363573 0.937245 Al\n0.628718 0.360584 0.440374 Al\n0.753530 0.758263 0.243514 Al\n0.363573 0.591485 0.062755 Al\n0.885108 0.135802 0.310197 Al\n0.385108 0.635802 0.189803 Al\n0.860584 0.128718 0.940374 Al\n0.135802 0.885108 0.689803 Al\n0.728743 0.728743 0.500000 Al\n0.128718 0.860584 0.059626 Al\n0.624160 0.374384 0.314642 Al\n0.091485 0.863573 0.562755 Al\n0.863573 0.091485 0.437245 Al\n0.253530 0.258263 0.256486 Al\n0.758263 0.753530 0.756486 Al\n0.228743 0.228743 0.000000 Al\n0.243490 0.243490 0.500000 Al\n0.635802 0.385108 0.810197 Al\n0.360584 0.628718 0.559626 Al\n0.258263 0.253530 0.743514 Al\n0.374384 0.624160 0.685358 Al\n0.740924 0.261371 0.636233 Mo\n0.240924 0.761371 0.863767 Mo\n0.261371 0.740924 0.363767 Mo\n0.761371 0.240924 0.136233 Mo\n0.433058 0.603284 0.126252 O\n0.696257 0.176206 0.453391 O\n0.278670 0.551231 0.394050 O\n0.401980 0.251622 0.305284 O\n0.824227 0.439022 0.679188 O\n0.933058 0.103284 0.373748 O\n0.751622 0.901980 0.805284 O\n0.158027 0.947182 0.121843 O\n0.551231 0.278670 0.605950 O\n0.422482 0.326157 0.788296 O\n0.721840 0.567244 0.279554 O\n0.292434 0.082340 0.709302 O\n0.903646 0.267548 0.589224 O\n0.792434 0.582340 0.790698 O\n0.267153 0.402606 0.547106 O\n0.582340 0.792434 0.209302 O\n0.324227 0.939022 0.820812 O\n0.567244 0.721840 0.720446 O\n0.687427 0.056332 0.669872 O\n0.439022 0.824227 0.320812 O\n0.658027 0.447182 0.378157 O\n0.939022 0.324227 0.179188 O\n0.551084 0.733855 0.032421 O\n0.403646 0.767548 0.910776 O\n0.767548 0.403646 0.089224 O\n0.447182 0.658027 0.621843 O\n0.221840 0.067244 0.220446 O\n0.363881 0.293632 0.945865 O\n0.176206 0.696257 0.546609 O\n0.187427 0.556332 0.830128 O\n0.522744 0.746497 0.516757 O\n0.793632 0.863881 0.445865 O\n0.103284 0.933058 0.626252 O\n0.728765 0.227608 0.791666 O\n0.556332 0.187427 0.169872 O\n0.727608 0.228765 0.291666 O\n0.603284 0.433058 0.873748 O\n0.402606 0.267153 0.452894 O\n0.947182 0.158027 0.878157 O\n0.733855 0.551084 0.967579 O\n0.051231 0.778670 0.894050 O\n0.251622 0.401980 0.694716 O\n0.326157 0.422482 0.211704 O\n0.228765 0.727608 0.708334 O\n0.196257 0.676206 0.046609 O\n0.901980 0.751622 0.194716 O\n0.293632 0.363881 0.054135 O\n0.746497 0.522744 0.483243 O\n0.067244 0.221840 0.779554 O\n0.778670 0.051231 0.105950 O\n0.022744 0.246497 0.983243 O\n0.056332 0.687427 0.330128 O\n0.246497 0.022744 0.016757 O\n0.082340 0.292434 0.290698 O\n0.233855 0.051084 0.532421 O\n0.902606 0.767153 0.047106 O\n0.826157 0.922482 0.288296 O\n0.227608 0.728765 0.208334 O\n0.863881 0.793632 0.554135 O\n0.922482 0.826157 0.711704 O\n0.051084 0.233855 0.467579 O\n0.767153 0.902606 0.952894 O\n0.267548 0.903646 0.410776 O\n0.676206 0.196257 0.953391 O\n",
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"elements": [
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"Mo",
"O"
],
"chemical_system": "Al-Ca-Mo-O",
"density": 2.721664616856748,
"density_atomic": 0.0656454407215131,
"volume": 1645.201842092388,
"volume_molar": 9.173738029344124,
"formula_full": "Ca16 Al24 Mo4 O64",
"formula_reduced": "Ca4Al6MoO16",
"formula_anonymous": "AB4C6D16",
"energy": -835.95014854,
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"updated_at": "2021-11-28T01:37:23.869000Z",
"spacegroup": 41
},
{
"id": "mp-1222305",
"created_at": "2022-09-04T14:46:06.619016Z",
"structure_string": "Li1 Nb1 As2\n1.0\n3.991634 0.000000 0.000000\n0.000000 3.991634 0.000000\n0.000000 0.000000 6.436076\nLi Nb As\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.768664 As\n0.000000 0.500000 0.231336 As\n",
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"formula_full": "Li1 Nb1 As2",
"formula_reduced": "LiNbAs2",
"formula_anonymous": "ABC2",
"energy": -21.81025019,
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},
{
"id": "mp-1246963",
"created_at": "2022-09-04T14:46:06.476441Z",
"structure_string": "Ca12 Nb8 N16\n1.0\n5.881866 0.000000 0.000000\n0.000000 10.635436 0.000000\n0.000000 0.000000 9.387465\nCa Nb N\n12 8 16\ndirect\n0.614926 0.155881 0.419714 Ca\n0.885074 0.844119 0.419714 Ca\n0.614926 0.344119 0.080286 Ca\n0.885074 0.655881 0.080286 Ca\n0.385074 0.844119 0.580286 Ca\n0.114926 0.155881 0.580286 Ca\n0.385074 0.655881 0.919714 Ca\n0.114926 0.344119 0.919714 Ca\n0.750000 0.500000 0.400329 Ca\n0.750000 0.000000 0.099671 Ca\n0.250000 0.500000 0.599671 Ca\n0.250000 0.000000 0.900329 Ca\n0.750000 0.500000 0.736821 Nb\n0.750000 0.000000 0.763179 Nb\n0.250000 0.500000 0.263179 Nb\n0.250000 0.000000 0.236821 Nb\n0.622968 0.250000 0.750000 Nb\n0.877032 0.750000 0.750000 Nb\n0.377032 0.750000 0.250000 Nb\n0.122968 0.250000 0.250000 Nb\n0.843426 0.348230 0.616014 N\n0.656574 0.651771 0.616014 N\n0.843426 0.151771 0.883986 N\n0.656574 0.848229 0.883986 N\n0.156574 0.651771 0.383986 N\n0.343426 0.348230 0.383986 N\n0.156574 0.848229 0.116014 N\n0.343426 0.151771 0.116014 N\n0.485239 0.417655 0.840736 N\n0.014761 0.582345 0.840736 N\n0.485239 0.082345 0.659264 N\n0.014761 0.917655 0.659264 N\n0.514761 0.582345 0.159264 N\n0.985239 0.417655 0.159264 N\n0.514761 0.917655 0.340736 N\n0.985239 0.082345 0.340736 N\n",
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"spacegroup": 52
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{
"id": "mp-1074751",
"created_at": "2022-09-04T14:46:06.490685Z",
"structure_string": "Mg8 Si4\n1.0\n5.964110 0.000000 0.000000\n0.000000 6.031043 0.000000\n0.000000 2.986576 7.021796\nMg Si\n8 4\ndirect\n0.171848 0.816731 0.855287 Mg\n0.708333 0.581556 0.433646 Mg\n0.208333 0.418444 0.566354 Mg\n0.675790 0.753213 0.002852 Mg\n0.671848 0.183269 0.144713 Mg\n0.590609 0.985425 0.580793 Mg\n0.090609 0.014575 0.419207 Mg\n0.175790 0.246787 0.997148 Mg\n0.824142 0.209565 0.777898 Si\n0.028723 0.499113 0.204899 Si\n0.528723 0.500887 0.795101 Si\n0.324142 0.790435 0.222102 Si\n",
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"volume": 252.57262491218927,
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{
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"structure_string": "Li1 V4 O5 F7\n1.0\n5.125395 0.000000 0.000000\n2.436507 4.763162 0.000000\n2.345548 1.760211 8.516572\nLi V O F\n1 4 5 7\ndirect\n0.679105 0.539262 0.098188 Li\n0.997641 0.003738 0.993301 V\n0.530346 0.503232 0.506440 V\n0.759155 0.791897 0.739877 V\n0.210537 0.253697 0.252013 V\n0.836400 0.425439 0.317625 O\n0.833401 0.819694 0.934196 O\n0.726942 0.112956 0.624147 O\n0.675744 0.652404 0.583678 O\n0.155659 0.153959 0.082804 O\n0.761731 0.394404 0.883647 F\n0.655190 0.092301 0.175955 F\n0.336234 0.332115 0.419463 F\n0.328197 0.927689 0.820250 F\n0.254772 0.609792 0.120997 F\n0.278916 0.869339 0.375108 F\n0.178645 0.563068 0.675968 F\n",
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"formula_full": "Li1 V4 O5 F7",
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},
{
"id": "mp-561288",
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"structure_string": "K6 Li2 Ir2 O8\n1.0\n4.923286 5.416244 0.000000\n-4.923286 5.416244 0.000000\n0.000000 1.453348 5.813407\nK Li Ir O\n6 2 2 8\ndirect\n0.065719 0.243688 0.026068 K\n0.594795 0.405205 0.250000 K\n0.243688 0.065719 0.526068 K\n0.756312 0.934281 0.473932 K\n0.934281 0.756312 0.973932 K\n0.405205 0.594795 0.750000 K\n0.731825 0.268175 0.750000 Li\n0.268175 0.731825 0.250000 Li\n0.500000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.203692 0.480536 0.246264 O\n0.913188 0.265080 0.469865 O\n0.480536 0.203692 0.746264 O\n0.265080 0.913188 0.969865 O\n0.086812 0.734920 0.530135 O\n0.734920 0.086812 0.030135 O\n0.519464 0.796308 0.253736 O\n0.796308 0.519464 0.753736 O\n",
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},
{
"id": "mp-1104453",
"created_at": "2022-09-04T14:46:06.582420Z",
"structure_string": "Ba4 Cd4 As6\n1.0\n2.314550 8.737266 0.000000\n-2.314550 8.737266 0.000000\n0.000000 7.739699 10.413654\nBa Cd As\n4 4 6\ndirect\n0.268655 0.268655 0.332260 Ba\n0.731345 0.731345 0.667740 Ba\n0.392574 0.392574 0.951874 Ba\n0.607426 0.607426 0.048126 Ba\n0.040837 0.040837 0.684940 Cd\n0.959163 0.959163 0.315060 Cd\n0.410590 0.410590 0.651729 Cd\n0.589410 0.589410 0.348271 Cd\n0.071587 0.071587 0.883425 As\n0.928413 0.928413 0.116575 As\n0.152273 0.152273 0.199975 As\n0.847727 0.847727 0.800025 As\n0.384143 0.384143 0.461491 As\n0.615857 0.615857 0.538509 As\n",
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"formula_full": "Ba4 Cd4 As6",
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{
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