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{
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{
"id": "mp-1251981",
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"structure_string": "Mn1 Al1 F5\n1.0\n-1.818587 3.192723 3.838398\n1.818587 -3.192723 3.838398\n1.818587 3.192723 -3.838398\nMn Al F\n1 1 5\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Al\n0.790482 0.500000 0.290482 F\n0.209518 0.500000 0.709518 F\n0.266335 0.266335 0.000000 F\n0.733665 0.733665 0.000000 F\n0.500000 0.000000 0.500000 F\n",
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{
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"structure_string": "Mn6 Al4 F30\n1.0\n9.719467 0.000000 0.000000\n0.000000 5.332478 0.000000\n0.000000 1.643788 9.710875\nMn Al F\n6 4 30\ndirect\n0.490534 0.811021 0.165548 Mn\n0.500000 0.500000 0.500000 Mn\n0.509466 0.188979 0.834452 Mn\n0.009466 0.811021 0.165548 Mn\n0.000000 0.500000 0.500000 Mn\n0.990534 0.188979 0.834452 Mn\n0.250000 0.979278 0.592513 Al\n0.250000 0.644565 0.939328 Al\n0.750000 0.355435 0.060672 Al\n0.750000 0.020722 0.407487 Al\n0.250000 0.548736 0.113412 F\n0.250000 0.168249 0.436705 F\n0.250000 0.792709 0.764539 F\n0.750000 0.207291 0.235461 F\n0.750000 0.831751 0.563295 F\n0.750000 0.451264 0.886588 F\n0.607547 0.116908 0.032132 F\n0.617981 0.820602 0.341726 F\n0.581420 0.447996 0.675476 F\n0.418580 0.552004 0.324524 F\n0.382019 0.179398 0.658274 F\n0.392453 0.883092 0.967868 F\n0.886699 0.571954 0.102571 F\n0.885419 0.246030 0.448333 F\n0.892395 0.943193 0.786955 F\n0.107605 0.056807 0.213045 F\n0.114581 0.753970 0.551667 F\n0.113301 0.428046 0.897429 F\n0.392395 0.056807 0.213045 F\n0.385419 0.753970 0.551667 F\n0.386699 0.428046 0.897429 F\n0.613301 0.571954 0.102571 F\n0.614581 0.246030 0.448333 F\n0.607605 0.943193 0.786955 F\n0.892453 0.116908 0.032132 F\n0.882019 0.820602 0.341726 F\n0.918580 0.447996 0.675476 F\n0.081420 0.552004 0.324524 F\n0.117981 0.179398 0.658274 F\n0.107547 0.883092 0.967868 F\n",
"nsites": 40,
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],
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"volume": 503.30342498544,
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"formula_full": "Mn6 Al4 F30",
"formula_reduced": "Mn3Al2F15",
"formula_anonymous": "A2B3C15",
"energy": -250.08150759,
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"updated_at": "2021-11-28T01:37:34.759000Z",
"spacegroup": 11
},
{
"id": "mp-28850",
"created_at": "2022-09-04T14:42:03.656583Z",
"structure_string": "Mn2 Al2 F10\n1.0\n1.817190 -5.020595 0.000000\n1.817190 5.020595 0.000000\n0.000000 0.000000 9.701826\nMn Al F\n2 2 10\ndirect\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.206733 0.793267 0.250000 Al\n0.793267 0.206733 0.750000 Al\n0.694276 0.305724 0.250000 F\n0.305724 0.694276 0.750000 F\n0.925721 0.074279 0.615407 F\n0.074279 0.925721 0.384593 F\n0.669320 0.330680 0.881997 F\n0.330680 0.669320 0.118003 F\n0.330680 0.669320 0.381997 F\n0.669320 0.330680 0.618003 F\n0.925721 0.074279 0.884593 F\n0.074279 0.925721 0.115407 F\n",
"nsites": 14,
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"elements": [
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"Al",
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],
"chemical_system": "Al-F-Mn",
"density": 3.3189170480976347,
"density_atomic": 0.07908407351781306,
"volume": 177.02679410977245,
"volume_molar": 7.6148590887184895,
"formula_full": "Mn2 Al2 F10",
"formula_reduced": "MnAlF5",
"formula_anonymous": "ABC5",
"energy": -93.57843633,
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"updated_at": "2021-11-28T01:35:38.769000Z",
"spacegroup": 63
},
{
"id": "mp-1358927",
"created_at": "2022-09-04T14:45:32.402760Z",
"structure_string": "Mn6 Al2 F30\n1.0\n10.607002 0.000000 0.000000\n0.000000 5.700977 0.000000\n0.000000 2.571784 8.878743\nMn Al F\n6 2 30\ndirect\n0.500000 0.000000 0.500000 Mn\n0.498593 0.003463 0.167919 Mn\n0.501407 0.996537 0.832081 Mn\n0.000000 0.000000 0.500000 Mn\n0.001407 0.003463 0.167919 Mn\n0.998593 0.996537 0.832081 Mn\n0.750000 0.468650 0.753433 Al\n0.250000 0.531350 0.246567 Al\n0.750000 0.612394 0.571789 F\n0.750000 0.643500 0.218630 F\n0.750000 0.613280 0.887814 F\n0.250000 0.387606 0.428211 F\n0.250000 0.386720 0.112186 F\n0.250000 0.356500 0.781370 F\n0.408982 0.124786 0.641146 F\n0.402725 0.120102 0.319209 F\n0.407324 0.122214 0.975642 F\n0.591018 0.875214 0.358854 F\n0.592676 0.877786 0.024358 F\n0.597275 0.879898 0.680791 F\n0.091533 0.727806 0.547069 F\n0.116465 0.723742 0.212451 F\n0.089727 0.730102 0.878021 F\n0.908467 0.272194 0.452931 F\n0.910273 0.269898 0.121979 F\n0.883535 0.276258 0.787549 F\n0.591533 0.272194 0.452931 F\n0.589727 0.269898 0.121979 F\n0.616465 0.276258 0.787549 F\n0.408467 0.727806 0.547069 F\n0.383535 0.723742 0.212451 F\n0.410273 0.730102 0.878021 F\n0.091018 0.124786 0.641146 F\n0.097275 0.120102 0.319209 F\n0.092676 0.122214 0.975642 F\n0.908982 0.875214 0.358854 F\n0.907324 0.877786 0.024358 F\n0.902725 0.879898 0.680791 F\n",
"nsites": 38,
"nelements": 3,
"elements": [
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],
"chemical_system": "Al-F-Mn",
"density": 2.9491452090686434,
"density_atomic": 0.07077667753182075,
"volume": 536.9000259006992,
"volume_molar": 8.508651394793834,
"formula_full": "Mn6 Al2 F30",
"formula_reduced": "Mn3AlF15",
"formula_anonymous": "AB3C15",
"energy": -214.65177993,
"energy_per_atom": -5.648731050789474,
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"updated_at": "2021-11-28T01:37:01.785000Z",
"spacegroup": 11
},
{
"id": "mp-1219581",
"created_at": "2022-09-04T14:43:50.754389Z",
"structure_string": "Rb2 Mg2 Al2 F12\n1.0\n-3.555334 3.610476 5.054026\n3.555334 -3.610476 5.054026\n3.555334 3.610476 -5.054026\nRb Mg Al F\n2 2 2 12\ndirect\n0.619128 0.869128 0.750000 Rb\n0.380872 0.130872 0.250000 Rb\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.052746 0.802746 0.250000 F\n0.668888 0.418888 0.250000 F\n0.056615 0.833400 0.633563 F\n0.699837 0.423052 0.866437 F\n0.699837 0.833400 0.276785 F\n0.056615 0.423052 0.223215 F\n0.947254 0.197254 0.750000 F\n0.331112 0.581112 0.750000 F\n0.943385 0.166600 0.366437 F\n0.300163 0.576948 0.133563 F\n0.300163 0.166600 0.723215 F\n0.943385 0.576948 0.776785 F\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Al-F-Mg-Rb",
"density": 3.208991921028172,
"density_atomic": 0.06936336815226328,
"volume": 259.5029693553408,
"volume_molar": 8.682018939421269,
"formula_full": "Rb2 Mg2 Al2 F12",
"formula_reduced": "RbMgAlF6",
"formula_anonymous": "ABCD6",
"energy": -102.72478726,
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"updated_at": "2021-11-28T01:36:19.389000Z",
"spacegroup": 74
},
{
"id": "mp-1189240",
"created_at": "2022-09-04T14:39:38.133432Z",
"structure_string": "Mg2 Al2 O4 F10\n1.0\n-3.522196 3.542805 5.142406\n3.522196 -3.542805 5.142406\n3.522196 3.542805 -5.142406\nMg Al O F\n2 2 4 10\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.646189 0.885720 0.760469 O\n0.353811 0.114280 0.239531 O\n0.625251 0.385720 0.239531 O\n0.374749 0.614280 0.760469 O\n0.953792 0.179688 0.379520 F\n0.046208 0.425728 0.225897 F\n0.300168 0.679688 0.225897 F\n0.699832 0.925728 0.379520 F\n0.046208 0.820312 0.620480 F\n0.953792 0.574272 0.774103 F\n0.699832 0.320312 0.774103 F\n0.300168 0.074272 0.620480 F\n0.074955 0.250000 0.824955 F\n0.925045 0.750000 0.175045 F\n",
"nsites": 18,
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"elements": [
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"density": 2.3066842625357493,
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"volume": 256.6770986489211,
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"formula_full": "Mg2 Al2 O4 F10",
"formula_reduced": "MgAlO2F5",
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"updated_at": "2021-11-28T01:34:35.721000Z",
"spacegroup": 74
},
{
"id": "mp-1104738",
"created_at": "2022-09-04T14:46:05.160794Z",
"structure_string": "Mg1 Al2 O2 F8\n1.0\n3.669440 3.574350 0.000000\n-3.669440 3.574350 0.000000\n0.000000 -3.574350 6.303246\nMg Al O F\n1 2 2 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.300135 0.699865 0.000000 O\n0.699865 0.300135 0.000000 O\n0.084096 0.084096 0.779561 F\n0.915904 0.915904 0.220439 F\n0.304535 0.304535 0.220439 F\n0.695465 0.695465 0.779561 F\n0.716318 0.716318 0.432636 F\n0.283682 0.283682 0.567364 F\n0.250000 0.750000 0.500000 F\n0.750000 0.250000 0.500000 F\n",
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"elements": [
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],
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"density_atomic": 0.07862347459221947,
"volume": 165.34502026811307,
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"formula_full": "Mg1 Al2 O2 F8",
"formula_reduced": "MgAl2(OF4)2",
"formula_anonymous": "AB2C2D8",
"energy": -72.01151847,
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"spacegroup": 69
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{
"id": "mp-19931",
"created_at": "2022-09-04T14:48:30.810247Z",
"structure_string": "Na4 Mg2 Al2 F14\n1.0\n-3.579547 3.723622 5.069768\n3.579547 -3.723622 5.069768\n3.579547 3.723622 -5.069768\nNa Mg Al F\n4 2 2 14\ndirect\n0.972886 0.414079 0.886965 Na\n0.027114 0.914079 0.441194 Na\n0.000000 0.920146 0.920146 Na\n0.500000 0.420146 0.920146 Na\n0.501861 0.909707 0.911568 Mg\n0.498139 0.409707 0.407846 Mg\n0.000000 0.409797 0.409797 Al\n0.500000 0.909797 0.409797 Al\n0.543742 0.207300 0.525124 F\n0.456258 0.981382 0.663557 F\n0.182176 0.707300 0.663557 F\n0.817824 0.481382 0.525124 F\n0.540499 0.837364 0.154877 F\n0.459501 0.614378 0.296866 F\n0.182487 0.337364 0.296866 F\n0.817513 0.114378 0.154877 F\n0.387437 0.158982 0.046419 F\n0.612563 0.658982 0.771545 F\n0.133504 0.324694 0.630573 F\n0.866496 0.497069 0.191190 F\n0.194121 0.824694 0.191190 F\n0.805879 0.997069 0.630573 F\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Na4 Mg2 Al2 F14",
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"updated_at": "2021-11-28T01:39:55.292000Z",
"spacegroup": 46
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{
"id": "mp-6319",
"created_at": "2022-09-04T14:44:16.571719Z",
"structure_string": "Na4 Mg2 Al2 F14\n1.0\n-3.579232 3.715836 5.066732\n3.579232 -3.715836 5.066732\n3.579232 3.715836 -5.066732\nNa Mg Al F\n4 2 2 14\ndirect\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.112434 0.250000 0.862434 F\n0.887566 0.750000 0.137566 F\n0.692214 0.413424 0.278790 F\n0.307786 0.586576 0.721210 F\n0.365366 0.086576 0.278790 F\n0.634634 0.913424 0.721210 F\n0.955542 0.571775 0.753322 F\n0.044458 0.797780 0.616233 F\n0.681547 0.297780 0.753322 F\n0.318453 0.071775 0.616233 F\n0.318453 0.702220 0.246678 F\n0.681547 0.928225 0.383767 F\n0.044458 0.428225 0.246678 F\n0.955542 0.202220 0.383767 F\n",
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"formula_full": "Na4 Mg2 Al2 F14",
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"updated_at": "2021-11-28T01:36:29.572000Z",
"spacegroup": 74
},
{
"id": "mp-1222157",
"created_at": "2022-09-04T14:47:25.372893Z",
"structure_string": "Mg2 Al2 N2 F12\n1.0\n-5.433622 0.475460 -4.649731\n5.909082 -5.909082 0.000000\n-4.958162 -4.958162 0.000000\nMg Al N F\n2 2 2 12\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.919051 0.459525 0.290475 N\n0.080949 0.540475 0.709525 N\n0.124350 0.062175 0.687825 F\n0.216417 0.608208 0.141792 F\n0.736661 0.023060 0.075036 F\n0.736661 0.713601 0.688303 F\n0.736661 0.713601 0.075036 F\n0.736661 0.023060 0.688303 F\n0.875650 0.937825 0.312175 F\n0.783583 0.391792 0.858208 F\n0.263339 0.976940 0.924964 F\n0.263339 0.286399 0.311697 F\n0.263339 0.286399 0.924964 F\n0.263339 0.976940 0.311697 F\n",
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"elements": [
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"density": 2.185351215877325,
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"formula_full": "Mg2 Al2 N2 F12",
"formula_reduced": "MgAlNF6",
"formula_anonymous": "ABCD6",
"energy": -98.85705219,
"energy_per_atom": -5.4920584550000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.31305219,
"band_gap": 2.9224,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9994513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.149000Z",
"spacegroup": 74
},
{
"id": "mp-1025166",
"created_at": "2022-09-04T14:46:23.230081Z",
"structure_string": "Mg1 Al1 F5\n1.0\n-1.668515 3.954376 4.190613\n1.668515 -3.954376 4.190613\n1.668515 3.954376 -4.190613\nMg Al F\n1 1 5\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Al\n0.343401 0.000000 0.343401 F\n0.656599 0.000000 0.656599 F\n0.203303 0.703303 0.500000 F\n0.796697 0.296697 0.500000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Mg",
"Al",
"F"
],
"chemical_system": "Al-F-Mg",
"density": 2.19626193023541,
"density_atomic": 0.06329252412502535,
"volume": 110.59757999495325,
"volume_molar": 9.514774206356694,
"formula_full": "Mg1 Al1 F5",
"formula_reduced": "MgAlF5",
"formula_anonymous": "ABC5",
"energy": -38.0429794,
"energy_per_atom": -5.434711342857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.7329794,
"band_gap": 4.677,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004957,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.103000Z",
"spacegroup": 71
},
{
"id": "mp-1185660",
"created_at": "2022-09-04T14:40:24.726131Z",
"structure_string": "Mg16 Al12 F1\n1.0\n7.380674 5.307311 0.000000\n-7.380674 5.307311 0.000000\n0.000000 5.196633 7.450430\nMg Al F\n16 12 1\ndirect\n0.499329 0.499329 0.316937 Mg\n0.988289 0.988289 0.023490 Mg\n0.700675 0.700675 0.709559 Mg\n0.012045 0.012045 0.661209 Mg\n0.339948 0.591570 0.017301 Mg\n0.421724 0.711515 0.588255 Mg\n0.997923 0.313131 0.413289 Mg\n0.013478 0.356868 0.006016 Mg\n0.602180 0.001763 0.690388 Mg\n0.284375 0.693577 0.321874 Mg\n0.693577 0.284375 0.321874 Mg\n0.001763 0.602180 0.690388 Mg\n0.356868 0.013478 0.006016 Mg\n0.313131 0.997923 0.413289 Mg\n0.711515 0.421724 0.588255 Mg\n0.591570 0.339948 0.017301 Mg\n0.168180 0.168180 0.199387 Al\n0.361781 0.361781 0.835105 Al\n0.175829 0.364556 0.648426 Al\n0.655409 0.844299 0.990922 Al\n0.809024 0.999633 0.370640 Al\n0.633144 0.019000 0.185259 Al\n0.816120 0.206546 0.815237 Al\n0.206546 0.816120 0.815237 Al\n0.019000 0.633144 0.185259 Al\n0.999633 0.809024 0.370640 Al\n0.844299 0.655409 0.990922 Al\n0.364556 0.175829 0.648426 Al\n0.418121 0.418121 0.159161 F\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"Al",
"F"
],
"chemical_system": "Al-F-Mg",
"density": 2.08149156471134,
"density_atomic": 0.04968394850500499,
"volume": 583.6895189012331,
"volume_molar": 12.120898079172088,
"formula_full": "Mg16 Al12 F1",
"formula_reduced": "Mg16Al12F",
"formula_anonymous": "AB12C16",
"energy": -76.41841873,
"energy_per_atom": -2.635117887241379,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.95641873,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0087519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.258000Z",
"spacegroup": 8
}
]
}