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{
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{
"id": "mp-1233144",
"created_at": "2022-09-04T14:42:49.482636Z",
"structure_string": "Mg1 Ag14 Pb6 O18\n1.0\n-3.128912 5.294699 6.653164\n3.094642 5.085196 -6.500653\n-6.050192 -0.073611 -6.499064\nMg Ag Pb O\n1 14 6 18\ndirect\n0.168023 0.796057 0.877788 Mg\n0.826632 0.170502 0.663632 Ag\n0.173896 0.338943 0.834215 Ag\n0.652881 0.824150 0.823976 Ag\n0.495686 0.013856 0.486542 Ag\n0.001972 0.980985 0.940003 Ag\n0.295436 0.730279 0.664832 Ag\n0.465109 0.570087 0.585831 Ag\n0.594528 0.415107 0.414817 Ag\n0.736121 0.250761 0.266587 Ag\n0.891776 0.100059 0.120975 Ag\n0.011633 0.497967 0.501737 Ag\n0.830062 0.660985 0.161210 Ag\n0.158921 0.848406 0.305225 Ag\n0.501832 0.490961 0.011838 Ag\n0.490763 0.155948 0.843200 Pb\n0.841817 0.490752 0.842666 Pb\n0.169165 0.164764 0.504482 Pb\n0.835043 0.827745 0.505251 Pb\n0.169641 0.484614 0.179061 Pb\n0.495373 0.830723 0.168137 Pb\n0.759663 0.214251 0.854799 O\n0.571374 0.433703 0.829954 O\n0.906166 0.116304 0.487783 O\n0.218534 0.128128 0.783826 O\n0.921947 0.773194 0.802211 O\n0.417156 0.871057 0.885088 O\n0.121664 0.536802 0.898909 O\n0.435402 0.188553 0.566861 O\n0.827222 0.540430 0.572506 O\n0.529858 0.098815 0.109433 O\n0.201885 0.442794 0.449060 O\n0.904065 0.472275 0.116628 O\n0.547965 0.819874 0.431763 O\n0.140595 0.220226 0.236239 O\n0.753851 0.838949 0.214879 O\n0.434878 0.552377 0.193805 O\n0.113015 0.893994 0.514142 O\n0.219301 0.769482 0.126098 O\n",
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"spacegroup": 1
},
{
"id": "mp-761074",
"created_at": "2022-09-04T14:42:49.448135Z",
"structure_string": "Na7 Mn10 O24\n1.0\n2.986954 5.332509 0.000000\n-2.986954 5.332509 0.000000\n0.000000 0.650728 15.346075\nNa Mn O\n7 10 24\ndirect\n0.160365 0.160365 0.287608 Na\n0.833223 0.833223 0.332318 Na\n0.490834 0.490834 0.631194 Na\n0.506788 0.506788 0.372140 Na\n0.330875 0.330875 0.838987 Na\n0.835216 0.835216 0.956135 Na\n0.828929 0.828929 0.714490 Na\n0.513196 0.513196 0.999487 Mn\n0.671459 0.165119 0.156583 Mn\n0.997099 0.997099 0.508213 Mn\n0.671199 0.671199 0.157004 Mn\n0.996989 0.502277 0.508928 Mn\n0.502277 0.996989 0.508928 Mn\n0.165119 0.671459 0.156583 Mn\n0.156098 0.156098 0.671716 Mn\n0.334804 0.828305 0.833152 Mn\n0.828305 0.334804 0.833152 Mn\n0.789786 0.365932 0.083538 O\n0.369400 0.369400 0.080518 O\n0.981443 0.981443 0.219915 O\n0.838499 0.838499 0.094621 O\n0.301099 0.881837 0.581262 O\n0.532912 0.985731 0.219555 O\n0.985731 0.532912 0.219555 O\n0.137797 0.680795 0.447643 O\n0.365932 0.789786 0.083538 O\n0.684976 0.684976 0.447298 O\n0.829762 0.829762 0.572518 O\n0.498690 0.498690 0.221890 O\n0.298653 0.298653 0.584831 O\n0.169688 0.169688 0.443227 O\n0.517625 0.517625 0.771612 O\n0.881837 0.301099 0.581262 O\n0.675473 0.232049 0.921578 O\n0.433488 0.995368 0.745315 O\n0.995368 0.433488 0.745315 O\n0.680795 0.137797 0.447643 O\n0.015839 0.015839 0.760794 O\n0.140319 0.140319 0.896088 O\n0.652545 0.652545 0.900484 O\n0.232049 0.675473 0.921578 O\n",
"nsites": 41,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 3.7170281022627796,
"density_atomic": 0.0838680244608476,
"volume": 488.8633095100526,
"volume_molar": 7.180496737241423,
"formula_full": "Na7 Mn10 O24",
"formula_reduced": "Na7Mn10O24",
"formula_anonymous": "A7B10C24",
"energy": -294.85207032,
"energy_per_atom": -7.191513910243902,
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"updated_at": "2021-11-28T01:35:54.506000Z",
"spacegroup": 8
},
{
"id": "mp-755427",
"created_at": "2022-09-04T14:42:49.459840Z",
"structure_string": "Li8 Al4 Ni4 O16\n1.0\n3.731130 3.754026 0.000480\n-3.731164 3.754060 0.000567\n-0.000149 0.001784 12.756304\nLi Al Ni O\n8 4 4 16\ndirect\n0.313584 0.686420 0.250003 Li\n0.313476 0.686514 0.750004 Li\n0.686511 0.313488 0.000041 Li\n0.686516 0.313488 0.499956 Li\n0.182723 0.182670 0.374942 Li\n0.182737 0.182703 0.875022 Li\n0.817323 0.817277 0.125055 Li\n0.817299 0.817263 0.624981 Li\n0.323424 0.676620 0.000016 Al\n0.323380 0.676581 0.499986 Al\n0.676467 0.323544 0.250006 Al\n0.676499 0.323488 0.749993 Al\n0.176434 0.176663 0.624860 Ni\n0.823347 0.823551 0.875140 Ni\n0.176321 0.176532 0.125127 Ni\n0.823455 0.823680 0.374873 Ni\n0.202127 0.823922 0.114416 O\n0.202221 0.823929 0.614214 O\n0.176071 0.797878 0.385578 O\n0.176087 0.797782 0.885789 O\n0.823735 0.202001 0.135719 O\n0.823843 0.202025 0.635659 O\n0.797993 0.176269 0.364269 O\n0.797988 0.176156 0.864355 O\n0.295229 0.340020 0.007254 O\n0.295318 0.340124 0.507052 O\n0.659994 0.704770 0.492744 O\n0.659869 0.704689 0.992947 O\n0.340075 0.295074 0.242930 O\n0.340018 0.294979 0.742880 O\n0.704920 0.659912 0.257056 O\n0.705019 0.659988 0.757133 O\n",
"nsites": 32,
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"elements": [
"Li",
"Al",
"Ni",
"O"
],
"chemical_system": "Al-Li-Ni-O",
"density": 3.0400115857118855,
"density_atomic": 0.08954751286866175,
"volume": 357.352191868623,
"volume_molar": 6.725078751023047,
"formula_full": "Li8 Al4 Ni4 O16",
"formula_reduced": "Li2AlNiO4",
"formula_anonymous": "ABC2D4",
"energy": -203.10554027,
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"updated_at": "2021-11-28T01:35:55.131000Z",
"spacegroup": 20
},
{
"id": "mp-1028594",
"created_at": "2022-09-04T14:42:49.464045Z",
"structure_string": "Te8 Mo2 W2\n1.0\n1.778354 -3.080200 0.000000\n1.778354 3.080200 0.000000\n0.000000 0.000000 40.136006\nTe Mo W\n8 2 2\ndirect\n0.333333 0.666667 0.951276 Te\n0.333333 0.666667 0.327086 Te\n0.666667 0.333333 0.672914 Te\n0.666667 0.333333 0.048724 Te\n0.666667 0.333333 0.763501 Te\n0.666667 0.333333 0.139134 Te\n0.333333 0.666667 0.860866 Te\n0.333333 0.666667 0.236499 Te\n0.333333 0.666667 0.093931 Mo\n0.666667 0.333333 0.906069 Mo\n0.333333 0.666667 0.718192 W\n0.666667 0.333333 0.281808 W\n",
"nsites": 12,
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"elements": [
"Te",
"Mo",
"W"
],
"chemical_system": "Mo-Te-W",
"density": 5.968206551715445,
"density_atomic": 0.02729103238624506,
"volume": 439.70487558572955,
"volume_molar": 22.06637211362959,
"formula_full": "Te8 Mo2 W2",
"formula_reduced": "Te4MoW",
"formula_anonymous": "ABC4",
"energy": -78.26561391,
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"updated_at": "2021-11-28T01:35:49.592000Z",
"spacegroup": 164
},
{
"id": "mp-676315",
"created_at": "2022-09-04T14:42:49.466946Z",
"structure_string": "Y2 Ge1 I2\n1.0\n10.807379 -2.131610 0.000000\n10.807379 2.131610 0.000000\n10.386948 0.000000 3.668041\nY Ge I\n2 1 2\ndirect\n0.618039 0.618039 0.618039 Y\n0.381961 0.381962 0.381961 Y\n0.000000 0.000000 0.000000 Ge\n0.222084 0.222084 0.222084 I\n0.777916 0.777916 0.777916 I\n",
"nsites": 5,
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],
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"density": 4.9546372135700665,
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"volume": 169.00218045740013,
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"formula_full": "Y2 Ge1 I2",
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"formula_anonymous": "AB2C2",
"energy": -27.543958010000004,
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"spacegroup": 166
},
{
"id": "mp-754676",
"created_at": "2022-09-04T14:42:49.475141Z",
"structure_string": "Li2 Mn2 F6\n1.0\n2.601233 -4.505467 0.000000\n2.601233 4.505467 0.000000\n0.000000 0.000000 4.861054\nLi Mn F\n2 2 6\ndirect\n0.000000 0.000000 0.250000 Li\n0.000000 0.000000 0.750000 Li\n0.333333 0.666667 0.750000 Mn\n0.666667 0.333333 0.250000 Mn\n0.311097 0.000000 0.500000 F\n0.000000 0.311097 0.500000 F\n0.311097 0.311097 0.000000 F\n0.688903 0.688903 0.500000 F\n0.000000 0.688903 0.000000 F\n0.688903 0.000000 0.000000 F\n",
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],
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"volume": 113.94086423866416,
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"formula_full": "Li2 Mn2 F6",
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{
"id": "mp-1245129",
"created_at": "2022-09-04T14:42:49.481811Z",
"structure_string": "Al100\n1.0\n12.143808 -0.336115 -0.692278\n-0.340213 12.366915 -0.400231\n-0.685197 -0.395109 11.758627\nAl\n100\ndirect\n0.031894 0.806895 0.228958 Al\n0.302257 0.212581 0.283920 Al\n0.828095 0.432837 0.561812 Al\n0.597517 0.717728 0.753559 Al\n0.909163 0.180335 0.826267 Al\n0.743097 0.475820 0.995316 Al\n0.918954 0.434125 0.176960 Al\n0.270717 0.231379 0.638931 Al\n0.899011 0.638210 0.085808 Al\n0.151709 0.160946 0.094562 Al\n0.382881 0.251712 0.862918 Al\n0.630820 0.626511 0.318601 Al\n0.878385 0.847380 0.693719 Al\n0.046619 0.469487 0.424672 Al\n0.144000 0.936587 0.092482 Al\n0.838269 0.279332 0.014432 Al\n0.087560 0.590469 0.227051 Al\n0.304473 0.331961 0.061547 Al\n0.737916 0.097595 0.332369 Al\n0.143526 0.374458 0.218216 Al\n0.800484 0.766505 0.462173 Al\n0.498896 0.072304 0.905420 Al\n0.242868 0.842807 0.895946 Al\n0.319695 0.419333 0.396377 Al\n0.861582 0.320707 0.363208 Al\n0.836052 0.386634 0.791953 Al\n0.754245 0.904803 0.069830 Al\n0.135540 0.055663 0.301835 Al\n0.807721 0.203968 0.571774 Al\n0.209676 0.385498 0.824100 Al\n0.242611 0.625654 0.417215 Al\n0.374500 0.916676 0.123126 Al\n0.644776 0.282120 0.396477 Al\n0.039078 0.728472 0.802898 Al\n0.385815 0.726788 0.792915 Al\n0.560206 0.775663 0.155046 Al\n0.436701 0.168329 0.105654 Al\n0.642123 0.271591 0.855127 Al\n0.999005 0.525251 0.923579 Al\n0.970610 0.210301 0.210314 Al\n0.146520 0.062082 0.541851 Al\n0.477613 0.363854 0.250688 Al\n0.513302 0.932234 0.720289 Al\n0.115084 0.714673 0.031893 Al\n0.348893 0.814129 0.581565 Al\n0.923821 0.825325 0.964590 Al\n0.265282 0.754671 0.229774 Al\n0.547161 0.469245 0.471224 Al\n0.798790 0.760951 0.232224 Al\n0.031794 0.485177 0.700711 Al\n0.955157 0.127752 0.428421 Al\n0.445994 0.258217 0.483695 Al\n0.167395 0.657157 0.625828 Al\n0.376428 0.559726 0.232656 Al\n0.609689 0.829921 0.553422 Al\n0.693188 0.616817 0.583700 Al\n0.538539 0.352214 0.027741 Al\n0.436253 0.386249 0.687232 Al\n0.201387 0.870858 0.413966 Al\n0.351852 0.053406 0.484245 Al\n0.908149 0.984927 0.238342 Al\n0.675113 0.221424 0.156813 Al\n0.415921 0.506366 0.889877 Al\n0.705795 0.082238 0.727258 Al\n0.550365 0.561959 0.092359 Al\n0.302988 0.016475 0.728703 Al\n0.431220 0.883431 0.365266 Al\n0.528082 0.855420 0.943238 Al\n0.125267 0.868880 0.649785 Al\n0.058039 0.967494 0.859789 Al\n0.142807 0.173318 0.820649 Al\n0.057212 0.322382 0.977896 Al\n0.641396 0.325031 0.633372 Al\n0.730508 0.894046 0.836839 Al\n0.689801 0.695397 0.982792 Al\n0.586801 0.010302 0.130953 Al\n0.586443 0.058644 0.515770 Al\n0.821523 0.636550 0.812575 Al\n0.401913 0.585691 0.615096 Al\n0.205475 0.515355 0.053803 Al\n0.138732 0.266747 0.425848 Al\n0.363922 0.691174 0.034373 Al\n0.487863 0.157582 0.688029 Al\n0.212531 0.604013 0.848082 Al\n0.921544 0.642827 0.603869 Al\n0.788642 0.979315 0.527007 Al\n0.973685 0.050246 0.660796 Al\n0.280386 0.055617 0.957273 Al\n0.842507 0.558074 0.371036 Al\n0.464689 0.679806 0.430882 Al\n0.030711 0.698302 0.426742 Al\n0.938743 0.057164 0.025244 Al\n0.031963 0.271593 0.631076 Al\n0.652379 0.895080 0.337368 Al\n0.721089 0.091358 0.963816 Al\n0.693449 0.435062 0.223706 Al\n0.622766 0.503051 0.786200 Al\n0.981313 0.907980 0.448394 Al\n0.218130 0.440401 0.594211 Al\n0.487635 0.093971 0.309621 Al\n",
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"volume": 1756.6111453592125,
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"formula_full": "Al100",
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"updated_at": "2021-11-28T01:36:11.837000Z",
"spacegroup": 1
},
{
"id": "mp-850824",
"created_at": "2022-09-04T14:42:49.486625Z",
"structure_string": "Li4 Co8 O4 F12\n1.0\n6.131792 0.000000 0.000000\n0.000000 6.129155 0.000000\n0.000000 0.027687 8.520680\nLi Co O F\n4 8 4 12\ndirect\n0.500000 0.012568 0.501174 Li\n0.500000 0.495135 0.492695 Li\n0.264708 0.248359 0.257367 Li\n0.735292 0.248359 0.257367 Li\n0.000000 0.982203 0.995665 Co\n0.741725 0.781008 0.758244 Co\n0.258275 0.781008 0.758244 Co\n0.000000 0.749208 0.376262 Co\n0.500000 0.748070 0.117527 Co\n0.000000 0.517328 0.008410 Co\n0.000000 0.229985 0.620804 Co\n0.500000 0.236884 0.865733 Co\n0.000000 0.983696 0.757075 O\n0.500000 0.991391 0.736314 O\n0.769757 0.742054 0.996011 O\n0.230243 0.742054 0.996011 O\n0.735810 0.745654 0.503286 F\n0.264190 0.745654 0.503286 F\n0.000000 0.510191 0.747002 F\n0.500000 0.513422 0.736969 F\n0.000000 0.476336 0.254425 F\n0.500000 0.482391 0.258842 F\n0.263718 0.253926 0.488172 F\n0.232667 0.250306 0.010791 F\n0.767333 0.250306 0.010791 F\n0.736282 0.253926 0.488172 F\n0.000000 0.015631 0.245708 F\n0.500000 0.013918 0.258307 F\n",
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