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{
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{
"id": "mp-1188975",
"created_at": "2022-09-04T14:40:54.247119Z",
"structure_string": "La1 Fe12 B6\n1.0\n4.796694 2.769372 2.498702\n-4.796694 2.769372 2.498702\n0.000000 -5.538745 2.498702\nLa Fe B\n1 12 6\ndirect\n0.000000 0.000000 0.000000 La\n0.866902 0.133098 0.500000 Fe\n0.133098 0.500000 0.866902 Fe\n0.500000 0.866902 0.133098 Fe\n0.866902 0.500000 0.133098 Fe\n0.500000 0.133098 0.866902 Fe\n0.133098 0.866902 0.500000 Fe\n0.811102 0.540785 0.540785 Fe\n0.540785 0.540785 0.811102 Fe\n0.540785 0.811102 0.540785 Fe\n0.188898 0.459215 0.459215 Fe\n0.459215 0.459215 0.188898 Fe\n0.459215 0.188898 0.459215 Fe\n0.321252 0.771783 0.771783 B\n0.771783 0.771783 0.321252 B\n0.771783 0.321252 0.771783 B\n0.678748 0.228217 0.228217 B\n0.228217 0.228217 0.678748 B\n0.228217 0.678748 0.228217 B\n",
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{
"id": "mp-1218779",
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"structure_string": "Sr4 Pr2 Mn6 O18\n1.0\n2.729970 4.819816 0.000000\n-2.729970 4.819816 0.000000\n0.000000 0.335731 13.500238\nSr Pr Mn O\n4 2 6 18\ndirect\n0.831362 0.834773 0.917201 Sr\n0.165227 0.168638 0.582799 Sr\n0.834773 0.831362 0.417201 Sr\n0.168638 0.165227 0.082799 Sr\n0.504645 0.495355 0.250000 Pr\n0.495355 0.504645 0.750000 Pr\n0.832826 0.833240 0.666037 Mn\n0.167174 0.166760 0.333963 Mn\n0.500000 0.500000 0.000000 Mn\n0.166760 0.167174 0.833963 Mn\n0.500000 0.500000 0.500000 Mn\n0.833240 0.832826 0.166037 Mn\n0.199336 0.612455 0.100402 O\n0.522860 0.936810 0.761577 O\n0.855969 0.285003 0.427531 O\n0.800664 0.387545 0.899598 O\n0.144031 0.714997 0.572469 O\n0.477140 0.063190 0.238423 O\n0.612455 0.199336 0.600402 O\n0.936810 0.522860 0.261577 O\n0.285003 0.855969 0.927531 O\n0.714997 0.144031 0.072469 O\n0.063190 0.477140 0.738423 O\n0.387545 0.800664 0.399598 O\n0.336939 0.336209 0.911499 O\n0.663791 0.663061 0.588501 O\n0.007047 0.992953 0.250000 O\n0.992953 0.007047 0.750000 O\n0.336209 0.336939 0.411499 O\n0.663061 0.663791 0.088501 O\n",
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"elements": [
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"density": 5.842100832619283,
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"volume": 355.2709964947087,
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"formula_full": "Sr4 Pr2 Mn6 O18",
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"energy": -239.79513405,
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"updated_at": "2021-11-28T01:35:33.251000Z",
"spacegroup": 15
},
{
"id": "mp-1228051",
"created_at": "2022-09-04T14:48:18.410395Z",
"structure_string": "Ba4 Y1 Cu1 W2 O12\n1.0\n5.966436 0.000000 0.000000\n0.000000 5.966436 0.000000\n0.000000 0.000000 8.488706\nBa Y Cu W O\n4 1 1 2 12\ndirect\n0.500000 0.000000 0.733865 Ba\n0.000000 0.500000 0.266135 Ba\n0.500000 0.000000 0.266135 Ba\n0.000000 0.500000 0.733865 Ba\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 W\n0.500000 0.500000 0.500000 W\n0.000000 0.000000 0.771877 O\n0.500000 0.500000 0.264867 O\n0.730819 0.730819 0.500000 O\n0.234339 0.234339 0.000000 O\n0.730819 0.269181 0.500000 O\n0.234339 0.765661 0.000000 O\n0.000000 0.000000 0.228123 O\n0.500000 0.500000 0.735133 O\n0.269181 0.269181 0.500000 O\n0.765661 0.765661 0.000000 O\n0.269181 0.730819 0.500000 O\n0.765661 0.234339 0.000000 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.931730988296413,
"density_atomic": 0.06618484107954664,
"volume": 302.1839997464416,
"volume_molar": 9.09897290946438,
"formula_full": "Ba4 Y1 Cu1 W2 O12",
"formula_reduced": "Ba4YCu(WO6)2",
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"updated_at": "2021-11-28T01:38:45.606000Z",
"spacegroup": 123
},
{
"id": "mp-1210325",
"created_at": "2022-09-04T14:44:22.858170Z",
"structure_string": "Na8 Zr4 Ti2 Mn2 Si8 O32 F4\n1.0\n7.192017 0.000000 0.000000\n0.000000 5.663980 0.000000\n0.000000 4.145941 18.265541\nNa Zr Ti Mn Si O F\n8 4 2 2 8 32 4\ndirect\n0.653396 0.000000 0.750000 Na\n0.346604 0.000000 0.250000 Na\n0.886366 0.703165 0.929057 Na\n0.113634 0.296835 0.070943 Na\n0.886366 0.296835 0.570943 Na\n0.113634 0.703165 0.429057 Na\n0.889497 0.500000 0.750000 Na\n0.110503 0.500000 0.250000 Na\n0.378419 0.697347 0.924728 Zr\n0.621581 0.302653 0.075272 Zr\n0.378419 0.302653 0.575272 Zr\n0.621581 0.697347 0.424728 Zr\n0.392473 0.500000 0.750000 Ti\n0.607527 0.500000 0.250000 Ti\n0.152877 0.000000 0.750000 Mn\n0.847123 0.000000 0.250000 Mn\n0.658469 0.778934 0.604396 Si\n0.341531 0.221066 0.395604 Si\n0.658469 0.221066 0.895604 Si\n0.341531 0.778934 0.104396 Si\n0.886224 0.778343 0.105327 Si\n0.113776 0.221657 0.894673 Si\n0.886224 0.221657 0.394673 Si\n0.113776 0.778343 0.605327 Si\n0.593155 0.597713 0.550986 O\n0.406845 0.402287 0.449014 O\n0.593155 0.402287 0.949014 O\n0.406845 0.597713 0.050986 O\n0.173939 0.943433 0.932717 O\n0.826061 0.056567 0.067283 O\n0.173939 0.056567 0.567283 O\n0.826061 0.943433 0.432717 O\n0.595437 0.940818 0.922734 O\n0.404563 0.059182 0.077266 O\n0.595437 0.059182 0.577266 O\n0.404563 0.940818 0.422734 O\n0.824080 0.580417 0.058823 O\n0.175920 0.419583 0.941177 O\n0.824080 0.419583 0.441177 O\n0.175920 0.580417 0.558823 O\n0.372317 0.731433 0.814135 O\n0.627683 0.268567 0.185865 O\n0.372317 0.268567 0.685865 O\n0.627683 0.731433 0.314135 O\n0.885420 0.764491 0.610390 O\n0.114580 0.235509 0.389610 O\n0.885420 0.235509 0.889610 O\n0.114580 0.764491 0.110390 O\n0.584575 0.676395 0.688474 O\n0.415425 0.323605 0.311526 O\n0.584575 0.323605 0.811526 O\n0.415425 0.676395 0.188474 O\n0.810308 0.712900 0.190390 O\n0.189692 0.287100 0.809610 O\n0.810308 0.287100 0.309610 O\n0.189692 0.712900 0.690390 O\n0.920971 0.804045 0.807100 F\n0.079029 0.195955 0.192900 F\n0.920971 0.195955 0.692900 F\n0.079029 0.804045 0.307100 F\n",
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],
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"density": 3.4973254268182474,
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"volume": 744.054857649792,
"volume_molar": 7.468005143214683,
"formula_full": "Na8 Zr4 Ti2 Mn2 Si8 O32 F4",
"formula_reduced": "Na4Zr2TiMnSi4(O8F)2",
"formula_anonymous": "ABC2D2E4F4G16",
"energy": -479.59672292,
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"updated_at": "2021-11-28T01:36:41.340000Z",
"spacegroup": 13
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{
"id": "mp-1208217",
"created_at": "2022-09-04T14:42:49.609691Z",
"structure_string": "Ti6 As6 Ru6\n1.0\n-3.278661 3.678881 5.650042\n3.278661 -3.678881 5.650042\n3.278661 3.678881 -5.650042\nTi As Ru\n6 6 6\ndirect\n0.466780 0.247426 0.280646 Ti\n0.533220 0.813866 0.780646 Ti\n0.749478 0.664618 0.415139 Ti\n0.250522 0.665661 0.915139 Ti\n0.054897 0.846102 0.291205 Ti\n0.945103 0.236308 0.791205 Ti\n0.835531 0.579348 0.748211 As\n0.164469 0.912679 0.743817 As\n0.668862 0.912679 0.248211 As\n0.331138 0.579348 0.243817 As\n0.282790 0.283775 0.500985 As\n0.717210 0.218195 0.000985 As\n0.663892 0.495953 0.910492 Ru\n0.336108 0.246600 0.832062 Ru\n0.914539 0.246600 0.410492 Ru\n0.085461 0.495953 0.332062 Ru\n0.000000 0.997643 0.997643 Ru\n0.500000 0.997643 0.497643 Ru\n",
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"density": 8.181825428663004,
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"spacegroup": 46
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{
"id": "mp-1048370",
"created_at": "2022-09-04T14:44:17.730841Z",
"structure_string": "Ba2 Al1 W3 O7\n1.0\n3.908055 0.000000 0.000000\n0.000000 4.158294 0.000000\n0.000000 0.000000 12.570409\nBa Al W O\n2 1 3 7\ndirect\n0.500000 0.500000 0.814010 Ba\n0.500000 0.500000 0.185357 Ba\n0.500000 0.500000 0.482100 Al\n0.000000 0.000000 0.627213 W\n0.000000 0.000000 0.390574 W\n0.000000 0.000000 0.998350 W\n0.000000 0.500000 0.998969 O\n0.500000 0.000000 0.665538 O\n0.500000 0.000000 0.331975 O\n0.000000 0.500000 0.649751 O\n0.000000 0.500000 0.360344 O\n0.000000 0.000000 0.845098 O\n0.000000 0.000000 0.150718 O\n",
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"formula_full": "Ba2 Al1 W3 O7",
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{
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"structure_string": "Fe1\n1.0\n1.244977 -2.156364 0.000000\n1.244977 2.156364 0.000000\n0.000000 0.000000 2.393789\nFe\n1\ndirect\n0.000000 0.000000 0.000000 Fe\n",
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{
"id": "mp-1219197",
"created_at": "2022-09-04T14:48:13.355918Z",
"structure_string": "Sm4 Fe2 Sb2 O14\n1.0\n-3.683207 3.740621 5.230305\n3.683207 -3.740621 5.230305\n3.683207 3.740621 -5.230305\nSm Fe Sb O\n4 2 2 14\ndirect\n0.500000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Sm\n0.500000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.914352 0.164352 0.750000 O\n0.328144 0.578144 0.750000 O\n0.913513 0.576379 0.740114 O\n0.336264 0.173399 0.759886 O\n0.913513 0.173399 0.337134 O\n0.336264 0.576379 0.162866 O\n0.085648 0.835648 0.250000 O\n0.671856 0.421856 0.250000 O\n0.086487 0.423621 0.259886 O\n0.663736 0.826601 0.240114 O\n0.086487 0.826601 0.662866 O\n0.663736 0.423621 0.837134 O\n0.623382 0.873382 0.750000 O\n0.376618 0.126618 0.250000 O\n",
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{
"id": "mp-1227511",
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"structure_string": "Ca4 Ce4 Mn4 O16\n1.0\n-2.715678 2.715678 12.618295\n2.715678 -2.715678 12.618295\n2.715678 2.715678 -12.618295\nCa Ce Mn O\n4 4 4 16\ndirect\n0.323938 0.323938 0.000000 Ca\n0.073938 0.573938 0.500000 Ca\n0.426062 0.926062 0.500000 Ca\n0.676062 0.676062 0.000000 Ca\n0.821303 0.821303 0.000000 Ce\n0.571303 0.071303 0.500000 Ce\n0.928697 0.428697 0.500000 Ce\n0.178697 0.178697 0.000000 Ce\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.414032 0.414032 0.000000 O\n0.908684 0.908684 0.000000 O\n0.164032 0.664032 0.500000 O\n0.658684 0.158684 0.500000 O\n0.841316 0.341316 0.500000 O\n0.335968 0.835968 0.500000 O\n0.091316 0.091316 0.000000 O\n0.585968 0.585968 0.000000 O\n0.935659 0.557188 0.989841 O\n0.054182 0.064341 0.621530 O\n0.695818 0.817348 0.510159 O\n0.814341 0.304182 0.121530 O\n0.307188 0.185659 0.489841 O\n0.182652 0.692812 0.878470 O\n0.567348 0.945818 0.010159 O\n0.442812 0.432652 0.378470 O\n",
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{
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