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{
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"results": [
{
"id": "mp-34196",
"created_at": "2022-09-04T14:45:25.351291Z",
"structure_string": "Ca2 Sm16 Se24\n1.0\n6.271564 6.261152 0.000000\n-6.271564 6.261152 0.000000\n0.000000 6.254869 13.281446\nCa Sm Se\n2 16 24\ndirect\n0.041589 0.916601 0.166641 Ca\n0.916601 0.041589 0.666641 Ca\n0.751440 0.124444 0.999305 Sm\n0.249415 0.375165 0.001263 Sm\n0.458091 0.709853 0.082722 Sm\n0.372922 0.125718 0.249976 Sm\n0.082717 0.456137 0.333393 Sm\n0.794825 0.416198 0.166701 Sm\n0.584862 0.708049 0.332784 Sm\n0.792494 0.041693 0.416357 Sm\n0.375165 0.249415 0.501263 Sm\n0.416198 0.794825 0.666701 Sm\n0.709853 0.458091 0.582722 Sm\n0.124444 0.751440 0.499305 Sm\n0.125718 0.372922 0.749976 Sm\n0.708049 0.584862 0.832784 Sm\n0.041693 0.792494 0.916357 Sm\n0.456137 0.082717 0.833393 Sm\n0.550100 0.401609 0.049552 Se\n0.761506 0.763923 0.117563 Se\n0.405773 0.050287 0.048508 Se\n0.286447 0.782048 0.285382 Se\n0.432662 0.431404 0.283502 Se\n0.117101 0.616907 0.116309 Se\n0.882248 0.733467 0.383671 Se\n0.067345 0.216921 0.216216 Se\n0.100493 0.100207 0.449452 Se\n0.733122 0.382947 0.382940 Se\n0.711744 0.069208 0.216754 Se\n0.616907 0.117101 0.616309 Se\n0.763923 0.761506 0.617563 Se\n0.450750 0.949569 0.451008 Se\n0.216921 0.067345 0.716216 Se\n0.401609 0.550100 0.549552 Se\n0.431404 0.432662 0.783502 Se\n0.069208 0.711744 0.716754 Se\n0.050287 0.405773 0.548508 Se\n0.949569 0.450750 0.951008 Se\n0.100207 0.100493 0.949452 Se\n0.782048 0.286447 0.785382 Se\n0.733467 0.882248 0.883671 Se\n0.382947 0.733122 0.882940 Se\n",
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"volume": 1043.050803981869,
"volume_molar": 14.955711336690436,
"formula_full": "Ca2 Sm16 Se24",
"formula_reduced": "Ca(Sm2Se3)4",
"formula_anonymous": "AB8C12",
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"updated_at": "2021-11-28T01:36:56.952000Z",
"spacegroup": 9
},
{
"id": "mp-1043",
"created_at": "2022-09-04T14:45:25.432197Z",
"structure_string": "Hf2 V4\n1.0\n0.000000 3.657574 3.657574\n3.657574 0.000000 3.657574\n3.657574 3.657574 0.000000\nHf V\n2 4\ndirect\n0.250000 0.250000 0.250000 Hf\n0.000000 0.000000 0.000000 Hf\n0.625000 0.625000 0.125000 V\n0.625000 0.125000 0.625000 V\n0.125000 0.625000 0.625000 V\n0.625000 0.625000 0.625000 V\n",
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"elements": [
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],
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"density": 9.51493709664856,
"density_atomic": 0.061311492766812546,
"volume": 97.86093486289663,
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"formula_full": "Hf2 V4",
"formula_reduced": "HfV2",
"formula_anonymous": "AB2",
"energy": -56.04131081,
"energy_per_atom": -9.340218468333333,
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"updated_at": "2021-11-28T01:37:10.894000Z",
"spacegroup": 227
},
{
"id": "mp-569698",
"created_at": "2022-09-04T14:45:26.859990Z",
"structure_string": "U1 Al2 Pd5\n1.0\n-2.096589 2.096589 7.442185\n2.096589 -2.096589 7.442185\n2.096589 2.096589 -7.442185\nU Al Pd\n1 2 5\ndirect\n0.000000 0.000000 0.000000 U\n0.254417 0.254417 0.000000 Al\n0.745583 0.745583 0.000000 Al\n0.356224 0.856224 0.500000 Pd\n0.143776 0.643776 0.500000 Pd\n0.856224 0.356224 0.500000 Pd\n0.643776 0.143776 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n",
"nsites": 8,
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"elements": [
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"Al",
"Pd"
],
"chemical_system": "Al-Pd-U",
"density": 10.45773734981428,
"density_atomic": 0.06113683166602186,
"volume": 130.85401683395014,
"volume_molar": 9.850266354818217,
"formula_full": "U1 Al2 Pd5",
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"formula_anonymous": "AB2C5",
"energy": -50.37863869,
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"updated_at": "2021-11-28T01:37:08.354000Z",
"spacegroup": 139
},
{
"id": "mp-1212477",
"created_at": "2022-09-04T14:45:26.866437Z",
"structure_string": "Hg12 B4 I8 O8 F16\n1.0\n13.442784 0.000000 0.000000\n0.000000 7.666612 0.000000\n0.000000 7.194026 10.473867\nHg B I O F\n12 4 8 8 16\ndirect\n0.690508 0.227735 0.233644 Hg\n0.309492 0.772265 0.766356 Hg\n0.190508 0.772265 0.266356 Hg\n0.809492 0.227735 0.733644 Hg\n0.691416 0.445339 0.430507 Hg\n0.308584 0.554661 0.569493 Hg\n0.191416 0.554661 0.069493 Hg\n0.808584 0.445339 0.930507 Hg\n0.675116 0.978058 0.040739 Hg\n0.324884 0.021942 0.959261 Hg\n0.175116 0.021942 0.459261 Hg\n0.824884 0.978058 0.540739 Hg\n0.896409 0.854628 0.261474 B\n0.103591 0.145372 0.738526 B\n0.396409 0.145372 0.238526 B\n0.603591 0.854628 0.761474 B\n0.860488 0.692527 0.006979 I\n0.139512 0.307473 0.993021 I\n0.360488 0.307473 0.493021 I\n0.639512 0.692527 0.506979 I\n0.551757 0.657910 0.186586 I\n0.448243 0.342090 0.813414 I\n0.051757 0.342090 0.313414 I\n0.948243 0.657910 0.686586 I\n0.213529 0.805041 0.095883 O\n0.786471 0.194959 0.904117 O\n0.713529 0.194959 0.404117 O\n0.286471 0.805041 0.595883 O\n0.676217 0.263241 0.063839 O\n0.323783 0.736759 0.936161 O\n0.176217 0.736759 0.436161 O\n0.823783 0.263241 0.563839 O\n0.804365 0.777480 0.240087 F\n0.195635 0.222520 0.759913 F\n0.304365 0.222520 0.259913 F\n0.695635 0.777480 0.740087 F\n0.968164 0.870786 0.175191 F\n0.031836 0.129214 0.824809 F\n0.468164 0.129214 0.324809 F\n0.531836 0.870786 0.675191 F\n0.925217 0.715942 0.387357 F\n0.074783 0.284058 0.612643 F\n0.425217 0.284058 0.112643 F\n0.574783 0.715942 0.887357 F\n0.376634 0.941379 0.264986 F\n0.623366 0.058621 0.735014 F\n0.876634 0.058621 0.235014 F\n0.123366 0.941379 0.764986 F\n",
"nsites": 48,
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"elements": [
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"B",
"I",
"O",
"F"
],
"chemical_system": "B-F-Hg-I-O",
"density": 5.995684045702898,
"density_atomic": 0.044467373430271614,
"volume": 1079.4431129436468,
"volume_molar": 13.542829934498373,
"formula_full": "Hg12 B4 I8 O8 F16",
"formula_reduced": "Hg3BI2(OF2)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -188.40974416,
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"updated_at": "2021-11-28T01:37:07.146000Z",
"spacegroup": 14
},
{
"id": "mp-555279",
"created_at": "2022-09-04T14:45:26.868812Z",
"structure_string": "B12 S12 Br12\n1.0\n4.954436 0.000000 0.000000\n0.000000 14.687145 0.000000\n0.000000 8.083232 17.113894\nB S Br\n12 12 12\ndirect\n0.261163 0.824611 0.230966 B\n0.845870 0.247879 0.100297 B\n0.154130 0.752121 0.899703 B\n0.340119 0.612525 0.836059 B\n0.659881 0.387475 0.163941 B\n0.159881 0.612525 0.336059 B\n0.238837 0.824611 0.730966 B\n0.738837 0.175389 0.769034 B\n0.345870 0.752121 0.399703 B\n0.761163 0.175389 0.269034 B\n0.654130 0.247879 0.600297 B\n0.840119 0.387475 0.663941 B\n0.644244 0.294291 0.264227 S\n0.365956 0.860912 0.306647 S\n0.144244 0.705709 0.235773 S\n0.134044 0.860912 0.806647 S\n0.634044 0.139088 0.693353 S\n0.865956 0.139088 0.193353 S\n0.744186 0.376912 0.575767 S\n0.855756 0.294291 0.764227 S\n0.755814 0.376912 0.075767 S\n0.244186 0.623088 0.924233 S\n0.255814 0.623088 0.424233 S\n0.355756 0.705709 0.735773 S\n0.559210 0.222052 0.511621 Br\n0.726441 0.068062 0.873290 Br\n0.946239 0.520975 0.648289 Br\n0.440790 0.777948 0.488379 Br\n0.226441 0.931938 0.626710 Br\n0.940790 0.222052 0.011621 Br\n0.059210 0.777948 0.988379 Br\n0.553761 0.520975 0.148289 Br\n0.053761 0.479025 0.351711 Br\n0.773559 0.068062 0.373290 Br\n0.273559 0.931938 0.126710 Br\n0.446239 0.479025 0.851711 Br\n",
"nsites": 36,
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"elements": [
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"S",
"Br"
],
"chemical_system": "B-Br-S",
"density": 1.9646153349341184,
"density_atomic": 0.02890826703937876,
"volume": 1245.3185087491029,
"volume_molar": 20.831898196445525,
"formula_full": "B12 S12 Br12",
"formula_reduced": "BSBr",
"formula_anonymous": "ABC",
"energy": -180.29685841,
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"updated_at": "2021-11-28T01:37:00.245000Z",
"spacegroup": 14
},
{
"id": "mp-1214374",
"created_at": "2022-09-04T14:45:26.870170Z",
"structure_string": "Bi10 P6 O24 F2\n1.0\n5.163872 -8.944089 0.000000\n5.163872 8.944089 0.000000\n0.000000 0.000000 7.155268\nBi P O F\n10 6 24 2\ndirect\n0.333333 0.666667 0.392691 Bi\n0.666667 0.333333 0.892691 Bi\n0.333333 0.666667 0.789608 Bi\n0.666667 0.333333 0.289608 Bi\n0.263095 0.288891 0.575472 Bi\n0.711109 0.974203 0.575472 Bi\n0.736905 0.711109 0.075472 Bi\n0.025797 0.736905 0.575472 Bi\n0.288891 0.025797 0.075472 Bi\n0.974203 0.263095 0.075472 Bi\n0.387606 0.050994 0.586291 P\n0.949006 0.336611 0.586291 P\n0.612394 0.949006 0.086291 P\n0.663389 0.612394 0.586291 P\n0.050994 0.663389 0.086291 P\n0.336611 0.387606 0.086291 P\n0.119184 0.401029 0.579171 O\n0.598971 0.718154 0.579171 O\n0.880816 0.598971 0.079171 O\n0.281846 0.880816 0.579171 O\n0.401029 0.281846 0.079171 O\n0.718154 0.119184 0.079171 O\n0.345907 0.114647 0.761886 O\n0.885353 0.231260 0.761886 O\n0.654093 0.885353 0.261886 O\n0.768740 0.654093 0.761886 O\n0.114647 0.768740 0.261886 O\n0.231260 0.345907 0.261886 O\n0.232141 0.359036 0.913179 O\n0.640964 0.873105 0.913179 O\n0.767859 0.640964 0.413179 O\n0.126895 0.767859 0.913179 O\n0.359036 0.126895 0.413179 O\n0.873105 0.232141 0.413179 O\n0.552054 0.086362 0.595409 O\n0.913638 0.465692 0.595409 O\n0.447946 0.913638 0.095409 O\n0.534308 0.447946 0.595409 O\n0.086362 0.534308 0.095409 O\n0.465692 0.552054 0.095409 O\n0.000000 0.000000 0.544178 F\n0.000000 0.000000 0.044178 F\n",
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"O",
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"formula_full": "Bi10 P6 O24 F2",
"formula_reduced": "Bi5P3O12F",
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{
"id": "mp-1183500",
"created_at": "2022-09-04T14:45:27.024075Z",
"structure_string": "Ca1 Ac1 Tl2\n1.0\n0.000000 4.048004 4.048004\n4.048004 0.000000 4.048004\n4.048004 4.048004 0.000000\nCa Ac Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ac\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n",
"nsites": 4,
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"Ac",
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"volume": 132.66391045568457,
"volume_molar": 19.973018563404207,
"formula_full": "Ca1 Ac1 Tl2",
"formula_reduced": "CaAcTl2",
"formula_anonymous": "ABC2",
"energy": -12.51354261,
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"updated_at": "2021-11-28T01:36:56.762000Z",
"spacegroup": 225
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{
"id": "mp-672251",
"created_at": "2022-09-04T14:45:25.387337Z",
"structure_string": "Cs4 Ga4 Br16\n1.0\n7.699356 0.000000 0.000000\n0.000000 10.277859 0.000000\n0.000000 0.000000 12.570224\nCs Ga Br\n4 4 16\ndirect\n0.750000 0.673097 0.319331 Cs\n0.250000 0.173097 0.180669 Cs\n0.750000 0.826903 0.819331 Cs\n0.250000 0.326903 0.680669 Cs\n0.750000 0.190504 0.430948 Ga\n0.250000 0.690504 0.069052 Ga\n0.250000 0.809496 0.569052 Ga\n0.750000 0.309496 0.930948 Ga\n0.250000 0.577273 0.907122 Br\n0.497017 0.827781 0.081162 Br\n0.497017 0.672219 0.581162 Br\n0.750000 0.449123 0.781851 Br\n0.502983 0.327781 0.418838 Br\n0.502983 0.172219 0.918838 Br\n0.002983 0.827781 0.081162 Br\n0.250000 0.949123 0.718149 Br\n0.250000 0.550877 0.218149 Br\n0.997017 0.172219 0.918838 Br\n0.750000 0.050877 0.281851 Br\n0.750000 0.077273 0.592878 Br\n0.002983 0.672219 0.581162 Br\n0.997017 0.327781 0.418838 Br\n0.750000 0.422727 0.092878 Br\n0.250000 0.922727 0.407122 Br\n",
"nsites": 24,
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"density": 3.4872481347382407,
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"formula_full": "Cs4 Ga4 Br16",
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{
"id": "mp-1187365",
"created_at": "2022-09-04T14:45:25.393933Z",
"structure_string": "Tb1 Pa1\n1.0\n1.648226 -2.854811 0.000000\n1.648226 2.854811 0.000000\n0.000000 0.000000 5.826037\nTb Pa\n1 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.333333 0.666667 0.500000 Pa\n",
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{
"id": "mp-1097305",
"created_at": "2022-09-04T14:45:25.394433Z",
"structure_string": "Zr2 Mn1 Os1\n1.0\n-4.834050 5.406869 7.789081\n4.834050 -5.406869 7.789081\n4.834050 5.406869 -7.789081\nZr Mn Os\n2 1 1\ndirect\n0.000000 0.258643 0.258643 Zr\n0.000000 0.741357 0.741357 Zr\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Os\n",
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