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{
"id": "mp-768831",
"created_at": "2022-09-04T14:48:18.080335Z",
"structure_string": "Li4 Fe4 S6 O24\n1.0\n4.343751 6.679840 0.000000\n-4.343751 6.679840 0.000000\n0.000000 3.942876 7.936309\nLi Fe S O\n4 4 6 24\ndirect\n0.668834 0.862785 0.055862 Li\n0.862785 0.668834 0.555862 Li\n0.137215 0.331166 0.444138 Li\n0.331166 0.137215 0.944138 Li\n0.367749 0.873339 0.485390 Fe\n0.873339 0.367749 0.985390 Fe\n0.126661 0.632251 0.014610 Fe\n0.632251 0.126661 0.514610 Fe\n0.750757 0.541249 0.323092 S\n0.541249 0.750757 0.823092 S\n0.060018 0.939982 0.250000 S\n0.939982 0.060018 0.750000 S\n0.458751 0.249243 0.176908 S\n0.249243 0.458751 0.676908 S\n0.873127 0.951593 0.383620 O\n0.951593 0.873127 0.883620 O\n0.874438 0.503962 0.428187 O\n0.612218 0.738048 0.312097 O\n0.867636 0.544188 0.141068 O\n0.503962 0.874438 0.928187 O\n0.212490 0.902083 0.323758 O\n0.654009 0.398066 0.382661 O\n0.738048 0.612218 0.812097 O\n0.544188 0.867636 0.641068 O\n0.902083 0.212490 0.823758 O\n0.601934 0.345991 0.117339 O\n0.398066 0.654009 0.882661 O\n0.097917 0.787510 0.176242 O\n0.455812 0.132364 0.358932 O\n0.261952 0.387782 0.187903 O\n0.345991 0.601934 0.617339 O\n0.787510 0.097917 0.676242 O\n0.496038 0.125562 0.071813 O\n0.132364 0.455812 0.858932 O\n0.387782 0.261952 0.687903 O\n0.125562 0.496038 0.571813 O\n0.048407 0.126873 0.116380 O\n0.126873 0.048407 0.616380 O\n",
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"formula_full": "Li4 Fe4 S6 O24",
"formula_reduced": "Li2Fe2(SO4)3",
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"spacegroup": 15
},
{
"id": "mp-753661",
"created_at": "2022-09-04T14:48:13.048797Z",
"structure_string": "Sb4 O4 F4\n1.0\n6.365215 0.000000 0.000000\n0.000000 5.595414 0.000000\n0.000000 0.583192 5.690713\nSb O F\n4 4 4\ndirect\n0.522405 0.315455 0.728443 Sb\n0.977595 0.815455 0.728443 Sb\n0.022405 0.184545 0.271557 Sb\n0.477595 0.684545 0.271557 Sb\n0.841533 0.122401 0.571203 O\n0.658467 0.622401 0.571203 O\n0.341533 0.377599 0.428797 O\n0.158467 0.877599 0.428797 O\n0.182006 0.046461 0.890441 F\n0.317994 0.546461 0.890441 F\n0.682006 0.453539 0.109559 F\n0.817994 0.953539 0.109559 F\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.137197604836239,
"density_atomic": 0.05920648248587442,
"volume": 202.68050889297433,
"volume_molar": 10.171421282182692,
"formula_full": "Sb4 O4 F4",
"formula_reduced": "SbOF",
"formula_anonymous": "ABC",
"energy": -69.6841563,
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"updated_at": "2021-11-28T01:38:41.504000Z",
"spacegroup": 14
},
{
"id": "mp-1098704",
"created_at": "2022-09-04T14:48:17.965753Z",
"structure_string": "Ce6 Se12\n1.0\n8.203016 -13.482327 0.000000\n8.203016 13.482327 0.000000\n-13.956292 0.000000 7.367804\nCe Se\n6 12\ndirect\n0.179893 0.750000 0.320107 Ce\n0.320107 0.179893 0.750000 Ce\n0.750000 0.320107 0.179893 Ce\n0.820107 0.250000 0.679893 Ce\n0.679893 0.820107 0.250000 Ce\n0.250000 0.679893 0.820107 Ce\n0.000000 0.500000 0.500000 Se\n0.500000 0.000000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n0.000000 0.000000 0.500000 Se\n0.500000 0.000000 0.000000 Se\n0.000000 0.500000 0.000000 Se\n0.996390 0.503610 0.250000 Se\n0.250000 0.996390 0.503610 Se\n0.503610 0.250000 0.996390 Se\n0.750000 0.003610 0.496390 Se\n0.496390 0.750000 0.003610 Se\n0.003610 0.496390 0.750000 Se\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ce-Se",
"density": 1.8220596854593762,
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"volume": 1629.69553149986,
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"formula_full": "Ce6 Se12",
"formula_reduced": "CeSe2",
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"spacegroup": 167
},
{
"id": "mp-1025941",
"created_at": "2022-09-04T14:48:14.212025Z",
"structure_string": "Mo2 W1 Se2 S4\n1.0\n1.615481 -2.798095 0.000000\n1.615481 2.798095 0.000000\n0.000000 0.000000 29.658287\nMo W Se S\n2 1 2 4\ndirect\n0.333333 0.666667 0.115643 Mo\n0.333333 0.666667 0.578326 Mo\n0.666667 0.333333 0.346964 W\n0.666667 0.333333 0.520774 Se\n0.666667 0.333333 0.635891 Se\n0.333333 0.666667 0.399521 S\n0.666667 0.333333 0.063262 S\n0.666667 0.333333 0.168030 S\n0.333333 0.666667 0.294431 S\n",
"nsites": 9,
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"elements": [
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"S"
],
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"density_atomic": 0.0335661970915096,
"volume": 268.12688894913583,
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"formula_full": "Mo2 W1 Se2 S4",
"formula_reduced": "Mo2W(SeS2)2",
"formula_anonymous": "AB2C2D4",
"energy": -68.1022344,
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"updated_at": "2021-11-28T01:38:47.797000Z",
"spacegroup": 156
},
{
"id": "mp-759728",
"created_at": "2022-09-04T14:48:09.884972Z",
"structure_string": "Sb14 O12 F18\n1.0\n3.043701 -22.166868 0.000000\n3.043701 22.166868 0.000000\n0.000000 0.000000 5.825198\nSb O F\n14 12 18\ndirect\n0.468413 0.814530 0.304390 Sb\n0.314530 0.968413 0.304390 Sb\n0.645676 0.697211 0.250539 Sb\n0.197211 0.145676 0.250539 Sb\n0.017605 0.517605 0.271199 Sb\n0.255621 0.464506 0.316871 Sb\n0.964506 0.755621 0.316871 Sb\n0.464506 0.255621 0.683129 Sb\n0.755621 0.964506 0.683129 Sb\n0.517605 0.017605 0.728801 Sb\n0.145676 0.197211 0.749461 Sb\n0.697211 0.645676 0.749461 Sb\n0.968413 0.314530 0.695610 Sb\n0.814530 0.468413 0.695610 Sb\n0.042203 0.042203 0.000000 O\n0.542203 0.542203 0.000000 O\n0.769160 0.062791 0.533753 O\n0.562791 0.269160 0.533753 O\n0.054236 0.232589 0.551891 O\n0.732589 0.554236 0.551891 O\n0.535929 0.535929 0.500000 O\n0.035929 0.035929 0.500000 O\n0.232589 0.054236 0.448109 O\n0.554236 0.732589 0.448109 O\n0.269160 0.562791 0.466247 O\n0.062791 0.769160 0.466247 O\n0.324351 0.415448 0.231507 F\n0.915448 0.824351 0.231507 F\n0.518807 0.799958 0.073280 F\n0.299958 0.018807 0.073280 F\n0.373803 0.873803 0.029359 F\n0.078237 0.689209 0.135872 F\n0.189209 0.578237 0.135872 F\n0.822485 0.262760 0.390672 F\n0.762760 0.322485 0.390672 F\n0.322485 0.762760 0.609328 F\n0.262760 0.822485 0.609328 F\n0.689209 0.078237 0.864128 F\n0.578237 0.189209 0.864128 F\n0.873803 0.373803 0.970641 F\n0.018807 0.299958 0.926720 F\n0.799958 0.518807 0.926720 F\n0.824351 0.915448 0.768493 F\n0.415448 0.324351 0.768493 F\n",
"nsites": 44,
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"O",
"F"
],
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"density": 4.729109549759576,
"density_atomic": 0.05597649056409836,
"volume": 786.0442760271984,
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"formula_full": "Sb14 O12 F18",
"formula_reduced": "Sb7(O2F3)3",
"formula_anonymous": "A6B7C9",
"energy": -249.93228403000003,
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"updated_at": "2021-11-28T01:38:22.650000Z",
"spacegroup": 39
},
{
"id": "mp-1192567",
"created_at": "2022-09-04T14:48:09.885922Z",
"structure_string": "Mn2 Fe4 O8\n1.0\n2.983583 0.000000 0.000000\n-1.491791 4.928168 0.000000\n0.000000 0.000000 10.043976\nMn Fe O\n2 4 8\ndirect\n0.888737 0.277475 0.750000 Mn\n0.111263 0.722525 0.250000 Mn\n0.366793 0.233587 0.427569 Fe\n0.633207 0.766413 0.927569 Fe\n0.633207 0.766413 0.572431 Fe\n0.366793 0.233587 0.072431 Fe\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.453556 0.407111 0.250000 O\n0.546444 0.592889 0.750000 O\n0.730494 0.960988 0.388758 O\n0.269506 0.039012 0.888758 O\n0.269506 0.039012 0.611242 O\n0.730494 0.960988 0.111242 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.186297155509622,
"density_atomic": 0.09479790529419188,
"volume": 147.68258809678318,
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"formula_full": "Mn2 Fe4 O8",
"formula_reduced": "Mn(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -115.55025293,
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"spacegroup": 63
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{
"id": "mp-17832",
"created_at": "2022-09-04T14:48:10.609806Z",
"structure_string": "Rb4 Ba4 P4 O16\n1.0\n5.805881 0.000000 0.000000\n0.000000 7.949876 0.000000\n0.000000 0.000000 10.262227\nRb Ba P O\n4 4 4 16\ndirect\n0.750000 0.656297 0.084267 Rb\n0.250000 0.843703 0.584267 Rb\n0.250000 0.343703 0.915733 Rb\n0.750000 0.156297 0.415733 Rb\n0.250000 0.000755 0.191708 Ba\n0.250000 0.500755 0.308292 Ba\n0.750000 0.499245 0.691708 Ba\n0.750000 0.999245 0.808292 Ba\n0.250000 0.270269 0.585824 P\n0.750000 0.729731 0.414176 P\n0.250000 0.770269 0.914176 P\n0.750000 0.229731 0.085824 P\n0.528939 0.791022 0.341523 O\n0.028939 0.208978 0.658477 O\n0.971061 0.291022 0.158477 O\n0.471061 0.708978 0.841523 O\n0.471061 0.208978 0.658477 O\n0.971061 0.791022 0.341523 O\n0.028939 0.708978 0.841523 O\n0.528939 0.291022 0.158477 O\n0.250000 0.466708 0.581482 O\n0.750000 0.533292 0.418518 O\n0.250000 0.966708 0.918518 O\n0.750000 0.033292 0.081482 O\n0.750000 0.300313 0.943141 O\n0.250000 0.699687 0.056859 O\n0.750000 0.800313 0.556859 O\n0.250000 0.199687 0.443141 O\n",
"nsites": 28,
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],
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"density": 4.456014912438398,
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"volume": 473.66369854072076,
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"formula_full": "Rb4 Ba4 P4 O16",
"formula_reduced": "RbBaPO4",
"formula_anonymous": "ABCD4",
"energy": -197.18917484,
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"spacegroup": 62
},
{
"id": "mp-1034001",
"created_at": "2022-09-04T14:48:14.213582Z",
"structure_string": "K1 Rb1 Mg14 O15\n1.0\n9.086999 0.000000 0.000000\n0.000000 8.958142 0.000000\n0.000000 0.000000 4.331517\nK Rb Mg O\n1 1 14 15\ndirect\n0.103014 0.000000 -0.000000 K\n0.953354 0.500000 -0.000000 Rb\n0.521391 0.000000 -0.000000 Mg\n0.484792 0.500000 -0.000000 Mg\n0.010934 0.249312 0.500000 Mg\n0.010934 0.750688 0.500000 Mg\n0.490337 0.236316 0.500000 Mg\n0.490337 0.763684 0.500000 Mg\n0.259244 0.000000 0.500000 Mg\n0.260384 0.500000 0.500000 Mg\n0.784766 0.000000 0.500000 Mg\n0.705305 0.500000 0.500000 Mg\n0.237252 0.284462 0.000000 Mg\n0.237252 0.715538 -0.000000 Mg\n0.768122 0.233445 0.000000 Mg\n0.768122 0.766555 -0.000000 Mg\n0.272029 0.500000 -0.000000 O\n0.737863 0.000000 -0.000000 O\n0.691196 0.500000 -0.000000 O\n0.248689 0.228376 0.500000 O\n0.248689 0.771624 0.500000 O\n0.746982 0.250838 0.500000 O\n0.746982 0.749162 0.500000 O\n0.006104 0.000000 0.500000 O\n0.052814 0.500000 0.500000 O\n0.481424 0.000000 0.500000 O\n0.482468 0.500000 0.500000 O\n0.006764 0.236083 -0.000000 O\n0.006764 0.763917 -0.000000 O\n0.467847 0.226876 0.000000 O\n0.467847 0.773124 -0.000000 O\n",
"nsites": 31,
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"elements": [
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"density_atomic": 0.08791910288790482,
"volume": 352.59686440982466,
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"formula_full": "K1 Rb1 Mg14 O15",
"formula_reduced": "KRbMg14O15",
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"energy": -176.47905400000002,
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"spacegroup": 25
},
{
"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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"formula_full": "Sm4 Fe2 Sb2 O14",
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{
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{
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{
"id": "mp-818519",
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]
}