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{
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"results": [
{
"id": "mp-1224738",
"created_at": "2022-09-04T14:39:23.338004Z",
"structure_string": "Fe4 Bi2 Sb2 O14\n1.0\n-3.652699 3.736458 5.209995\n3.652699 -3.736458 5.209995\n3.652699 3.736458 -5.209995\nFe Bi Sb O\n4 2 2 14\ndirect\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.562449 0.312449 0.250000 O\n0.147656 0.897656 0.250000 O\n0.570737 0.348084 0.672464 O\n0.175620 0.898273 0.827536 O\n0.175620 0.348084 0.277348 O\n0.570737 0.898273 0.222652 O\n0.437551 0.687551 0.750000 O\n0.852344 0.102344 0.750000 O\n0.429263 0.651916 0.327536 O\n0.824380 0.101727 0.172464 O\n0.824380 0.651916 0.722652 O\n0.429263 0.101727 0.777348 O\n0.865279 0.615279 0.250000 O\n0.134721 0.384721 0.750000 O\n",
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{
"id": "mp-1233604",
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"structure_string": "Ba4 Yb8 Mg1 Co4 O20\n1.0\n5.756370 -0.052788 0.318894\n-0.060159 7.060362 -0.030707\n0.680239 -0.066799 12.617575\nBa Yb Mg Co O\n4 8 1 4 20\ndirect\n0.140245 0.968536 0.853060 Ba\n0.821654 0.074035 0.115035 Ba\n0.727898 0.428158 0.604696 Ba\n0.264542 0.566905 0.403077 Ba\n0.233167 0.109991 0.569979 Yb\n0.755290 0.896820 0.428982 Yb\n0.818607 0.580663 0.941279 Yb\n0.283841 0.394637 0.069058 Yb\n0.220821 0.400382 0.792386 Yb\n0.799889 0.612634 0.210475 Yb\n0.693632 0.882919 0.697882 Yb\n0.287356 0.126340 0.301118 Yb\n0.419763 0.828859 0.998106 Mg\n0.208381 0.696583 0.646737 Co\n0.778980 0.308428 0.351322 Co\n0.679721 0.200209 0.838380 Co\n0.303670 0.803161 0.186444 Co\n0.227765 0.447877 0.600588 O\n0.768095 0.554113 0.401362 O\n0.663039 0.940882 0.897169 O\n0.337646 0.041803 0.103337 O\n0.037311 0.848044 0.273334 O\n0.455045 0.154202 0.724441 O\n0.034028 0.345900 0.237743 O\n0.403303 0.681134 0.753086 O\n0.930730 0.171216 0.730276 O\n0.524418 0.841791 0.283357 O\n0.958633 0.657454 0.759344 O\n0.579543 0.334928 0.244942 O\n0.553560 0.651657 0.087096 O\n0.001437 0.306318 0.953789 O\n0.532609 0.184270 0.435596 O\n-0.000096 0.820846 0.565263 O\n0.987225 0.188337 0.434970 O\n0.452690 0.822575 0.562058 O\n0.101311 0.699787 0.045641 O\n0.514252 0.381309 0.909701 O\n",
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"elements": [
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],
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"density": 8.16477193956269,
"density_atomic": 0.07237544140555648,
"volume": 511.2231342765862,
"volume_molar": 8.320696417248604,
"formula_full": "Ba4 Yb8 Mg1 Co4 O20",
"formula_reduced": "Ba4Yb8Mg(CoO5)4",
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"energy": -248.68533683,
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"spacegroup": 1
},
{
"id": "mp-849562",
"created_at": "2022-09-04T14:39:18.483275Z",
"structure_string": "Mn8 V12 O48\n1.0\n9.012171 0.000000 0.000000\n0.000000 8.731932 0.000000\n0.000000 8.592449 12.276218\nMn V O\n8 12 48\ndirect\n0.974299 0.367966 0.883765 Mn\n0.474299 0.632034 0.616235 Mn\n0.028613 0.871634 0.380916 Mn\n0.528613 0.128366 0.119084 Mn\n0.471387 0.871634 0.880916 Mn\n0.971387 0.128366 0.619084 Mn\n0.525701 0.367966 0.383765 Mn\n0.025701 0.632034 0.116235 Mn\n0.751383 0.542584 0.490151 V\n0.618093 0.255355 0.852439 V\n0.887923 0.970470 0.141645 V\n0.118093 0.744645 0.647561 V\n0.387923 0.029530 0.358355 V\n0.251383 0.457416 0.009849 V\n0.748617 0.542584 0.990151 V\n0.612077 0.970470 0.641645 V\n0.881907 0.255355 0.352439 V\n0.112077 0.029530 0.858355 V\n0.381907 0.744645 0.147561 V\n0.248617 0.457416 0.509849 V\n0.124240 0.636947 0.443033 O\n0.107737 0.182388 0.898977 O\n0.340814 0.462267 0.613022 O\n0.429863 0.896670 0.182396 O\n0.627556 0.514750 0.587980 O\n0.811920 0.280083 0.844720 O\n0.564879 0.159088 0.984804 O\n0.005503 0.886698 0.251050 O\n0.709437 0.992588 0.175149 O\n0.840818 0.754787 0.429924 O\n0.526363 0.468866 0.766904 O\n0.026363 0.531134 0.733096 O\n0.942153 0.195778 0.035992 O\n0.442153 0.804222 0.464008 O\n0.340818 0.245213 0.070076 O\n0.209437 0.007412 0.324851 O\n0.064879 0.840912 0.515196 O\n0.505503 0.113302 0.248950 O\n0.311920 0.719917 0.655280 O\n0.127556 0.485250 0.912020 O\n0.840814 0.537733 0.886978 O\n0.607737 0.817612 0.601023 O\n0.929863 0.103330 0.317604 O\n0.624240 0.363053 0.056967 O\n0.375760 0.636947 0.943033 O\n0.070137 0.896670 0.682396 O\n0.392263 0.182388 0.398977 O\n0.159186 0.462267 0.113022 O\n0.872444 0.514750 0.087980 O\n0.688080 0.280083 0.344720 O\n0.494497 0.886698 0.751050 O\n0.935121 0.159088 0.484804 O\n0.790563 0.992588 0.675149 O\n0.659182 0.754787 0.929924 O\n0.557847 0.195778 0.535992 O\n0.057847 0.804222 0.964008 O\n0.973637 0.468866 0.266904 O\n0.473637 0.531134 0.233096 O\n0.159182 0.245213 0.570076 O\n0.290563 0.007412 0.824851 O\n0.994497 0.113302 0.748950 O\n0.435121 0.840912 0.015196 O\n0.188080 0.719917 0.155280 O\n0.372444 0.485250 0.412020 O\n0.570137 0.103330 0.817604 O\n0.659186 0.537733 0.386978 O\n0.892263 0.817612 0.101023 O\n0.875760 0.363053 0.556967 O\n",
"nsites": 68,
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"elements": [
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"V",
"O"
],
"chemical_system": "Mn-O-V",
"density": 3.126247583470347,
"density_atomic": 0.07038896058752131,
"volume": 966.0605787103378,
"volume_molar": 8.555518805412817,
"formula_full": "Mn8 V12 O48",
"formula_reduced": "Mn2V3O12",
"formula_anonymous": "A2B3C12",
"energy": -554.17899876,
"energy_per_atom": -8.149691158235294,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:29.672000Z",
"spacegroup": 14
},
{
"id": "mp-1173755",
"created_at": "2022-09-04T14:39:20.919241Z",
"structure_string": "Na8 Al6 Si6 B2 O24 F8\n1.0\n8.970146 0.000000 0.000000\n-0.068472 9.149688 0.000000\n-0.043810 -0.195754 9.436015\nNa Al Si B O F\n8 6 6 2 24 8\ndirect\n0.776982 0.754937 0.770829 Na\n0.255233 0.746146 0.260235 Na\n0.274139 0.719743 0.696375 Na\n0.707564 0.696974 0.249190 Na\n0.284487 0.294540 0.294669 Na\n0.720715 0.292763 0.713903 Na\n0.237133 0.244518 0.727675 Na\n0.759741 0.254207 0.229061 Na\n0.236529 0.001093 0.484879 Al\n0.728312 0.996799 0.492818 Al\n0.491590 0.746576 0.972650 Al\n0.026949 0.489667 0.721772 Al\n0.021960 0.511969 0.260273 Al\n0.492640 0.253985 0.004622 Al\n0.491013 0.988526 0.234486 Si\n0.484971 0.012209 0.742799 Si\n0.977769 0.749622 0.505171 Si\n0.757226 0.499708 0.977831 Si\n0.236981 0.496662 0.989666 Si\n0.984482 0.249516 0.470389 Si\n0.979417 0.057469 0.974818 B\n0.516146 0.539428 0.519988 B\n0.628878 0.945026 0.338431 O\n0.337342 0.977272 0.643539 O\n0.457747 0.843894 0.132301 O\n0.522741 0.863892 0.829380 O\n0.125283 0.845754 0.461612 O\n0.830245 0.846075 0.545997 O\n0.015865 0.670517 0.655303 O\n0.932365 0.647340 0.367256 O\n0.339332 0.631455 0.927673 O\n0.659699 0.650984 0.991970 O\n0.129662 0.572907 0.110636 O\n0.852803 0.513222 0.832161 O\n0.127740 0.421514 0.871324 O\n0.867515 0.492866 0.119184 O\n0.341541 0.366572 0.054641 O\n0.658600 0.347926 0.959764 O\n0.000841 0.329164 0.317453 O\n0.947381 0.351274 0.609660 O\n0.141725 0.165705 0.503786 O\n0.841128 0.142131 0.445074 O\n0.529573 0.136456 0.147036 O\n0.446149 0.152827 0.846944 O\n0.340431 0.017948 0.328490 O\n0.626041 0.057666 0.642956 O\n0.550978 0.599613 0.646613 F\n0.527719 0.395807 0.504078 F\n0.203622 0.526026 0.354325 F\n0.479428 0.630442 0.418281 F\n0.638961 0.461131 0.245913 F\n0.226789 0.478056 0.636375 F\n0.851729 0.001873 0.019323 F\n0.020879 0.034728 0.841131 F\n",
"nsites": 54,
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"elements": [
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],
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"volume": 774.4518462660894,
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"formula_full": "Na8 Al6 Si6 B2 O24 F8",
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"spacegroup": 1
},
{
"id": "mp-1096066",
"created_at": "2022-09-04T14:39:24.059888Z",
"structure_string": "Al1 Cu1 Ni2\n1.0\n-7.959212 0.000000 -4.595253\n-7.940570 -0.053142 4.562965\n-5.274877 7.486581 -0.054152\nAl Cu Ni\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Cu\n0.753996 0.000000 0.000000 Ni\n0.246004 0.000000 0.000000 Ni\n",
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"formula_full": "Al1 Cu1 Ni2",
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{
"id": "mp-1228045",
"created_at": "2022-09-04T14:39:18.493513Z",
"structure_string": "Ba2 Sc16 Ni4 O30\n1.0\n5.415253 -6.048480 0.000000\n5.415253 6.048480 0.000000\n0.000000 0.000000 9.808468\nBa Sc Ni O\n2 16 4 30\ndirect\n0.764635 0.764635 0.511566 Ba\n0.235365 0.235365 0.011566 Ba\n0.436251 0.436251 0.636790 Sc\n0.063455 0.063455 0.363116 Sc\n0.563749 0.563749 0.136790 Sc\n0.936545 0.936545 0.863116 Sc\n0.031522 0.296242 0.648372 Sc\n0.203063 0.462262 0.354204 Sc\n0.703758 0.968478 0.148372 Sc\n0.537738 0.796937 0.854204 Sc\n0.462262 0.203063 0.354204 Sc\n0.296242 0.031522 0.648372 Sc\n0.796937 0.537738 0.854204 Sc\n0.968478 0.703758 0.148372 Sc\n0.174769 0.650780 0.885924 Sc\n0.349220 0.825231 0.385924 Sc\n0.650780 0.174769 0.885924 Sc\n0.825231 0.349220 0.385924 Sc\n0.844949 0.330855 0.111994 Ni\n0.669145 0.155051 0.611994 Ni\n0.330855 0.844949 0.111994 Ni\n0.155051 0.669145 0.611994 Ni\n0.111562 0.856190 0.003618 O\n0.643170 0.390679 0.993995 O\n0.143810 0.888438 0.503618 O\n0.609321 0.356830 0.493995 O\n0.390679 0.643170 0.993995 O\n0.856190 0.111562 0.003618 O\n0.356830 0.609321 0.493995 O\n0.888438 0.143810 0.503618 O\n0.101184 0.101184 0.763815 O\n0.397947 0.397947 0.235752 O\n0.898816 0.898816 0.263815 O\n0.602053 0.602053 0.735752 O\n0.816678 0.320503 0.750724 O\n0.183322 0.679497 0.250724 O\n0.679497 0.183322 0.250724 O\n0.320503 0.816678 0.750724 O\n0.996950 0.506920 0.998944 O\n0.493080 0.003050 0.498944 O\n0.506920 0.996950 0.998944 O\n0.003050 0.493080 0.498944 O\n0.712059 0.969807 0.757000 O\n0.534233 0.789479 0.240787 O\n0.030193 0.287941 0.257000 O\n0.210521 0.465767 0.740787 O\n0.789479 0.534233 0.240787 O\n0.969807 0.712059 0.757000 O\n0.465767 0.210521 0.740787 O\n0.287941 0.030193 0.257000 O\n0.749827 0.749827 0.997835 O\n0.250173 0.250173 0.497835 O\n",
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"formula_full": "Ba2 Sc16 Ni4 O30",
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"energy": -456.46408736,
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"spacegroup": 36
},
{
"id": "mp-1228526",
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"structure_string": "Ba3 Fe10 Sn1 O20\n1.0\n6.016813 8.117921 0.000000\n-6.016813 8.117921 0.000000\n0.000000 1.633417 5.046527\nBa Fe Sn O\n3 10 1 20\ndirect\n0.500000 0.500000 0.500000 Ba\n0.221517 0.221517 0.764545 Ba\n0.778483 0.778483 0.235455 Ba\n0.080448 0.647477 0.660619 Fe\n0.647477 0.080448 0.660619 Fe\n0.919552 0.352523 0.339381 Fe\n0.352523 0.919552 0.339381 Fe\n0.217281 0.496621 0.151879 Fe\n0.496621 0.217281 0.151879 Fe\n0.782719 0.503379 0.848121 Fe\n0.503379 0.782719 0.848121 Fe\n0.870605 0.129395 0.000000 Fe\n0.129395 0.870605 0.000000 Fe\n0.000000 0.000000 0.500000 Sn\n0.100957 0.377105 0.174586 O\n0.377105 0.100957 0.174586 O\n0.899043 0.622895 0.825414 O\n0.622895 0.899043 0.825414 O\n0.162125 0.678578 0.926904 O\n0.678578 0.162125 0.926904 O\n0.837875 0.321422 0.073096 O\n0.321422 0.837875 0.073096 O\n0.062782 0.062782 0.098234 O\n0.937218 0.937218 0.901766 O\n0.217820 0.500649 0.509996 O\n0.500649 0.217820 0.509996 O\n0.782180 0.499351 0.490004 O\n0.499351 0.782180 0.490004 O\n0.400587 0.400587 0.005512 O\n0.599413 0.599413 0.994488 O\n0.951097 0.194381 0.621687 O\n0.194381 0.951097 0.621687 O\n0.048903 0.805619 0.378313 O\n0.805619 0.048903 0.378313 O\n",
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"elements": [
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],
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"formula_full": "Ba3 Fe10 Sn1 O20",
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"energy": -259.67981587,
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},
{
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{
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}