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{
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{
"id": "mp-758523",
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"structure_string": "Ag4 Hg4\n1.0\n5.531463 0.000000 0.000000\n0.000000 5.531463 0.000000\n0.000000 0.000000 5.531463\nAg Hg\n4 4\ndirect\n0.148817 0.351183 0.648817 Ag\n0.351183 0.648817 0.148817 Ag\n0.648817 0.148817 0.351183 Ag\n0.851183 0.851183 0.851183 Ag\n0.154768 0.154768 0.154768 Hg\n0.345232 0.845232 0.654768 Hg\n0.654768 0.345232 0.845232 Hg\n0.845232 0.654768 0.345232 Hg\n",
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{
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"structure_string": "Ag4 Hg2 S4\n1.0\n7.980147 0.000000 0.000000\n0.000000 4.198112 0.000000\n0.000000 2.360354 6.401780\nAg Hg S\n4 2 4\ndirect\n0.150099 0.380431 0.402346 Ag\n0.650099 0.619569 0.097654 Ag\n0.349901 0.380431 0.902346 Ag\n0.849901 0.619569 0.597654 Ag\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.875223 0.189923 0.265293 S\n0.375223 0.810077 0.234707 S\n0.124777 0.810077 0.734707 S\n0.624777 0.189923 0.765293 S\n",
"nsites": 10,
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"elements": [
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"density": 7.439905485131735,
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"volume": 214.4695584083404,
"volume_molar": 12.915658694700674,
"formula_full": "Ag4 Hg2 S4",
"formula_reduced": "Ag2HgS2",
"formula_anonymous": "AB2C2",
"energy": -31.039357010000003,
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"updated_at": "2021-11-28T01:37:20.577000Z",
"spacegroup": 14
},
{
"id": "mp-556866",
"created_at": "2022-09-04T14:41:49.511473Z",
"structure_string": "Ag4 Hg2 S2 I4\n1.0\n3.841220 -7.061867 0.000000\n3.841220 7.061867 0.000000\n0.000000 0.000000 7.317679\nAg Hg S I\n4 2 2 4\ndirect\n0.505795 0.182497 0.229782 Ag\n0.182497 0.505795 0.229782 Ag\n0.817503 0.494205 0.729782 Ag\n0.494205 0.817503 0.729782 Ag\n0.024437 0.024437 0.585806 Hg\n0.975563 0.975563 0.085806 Hg\n0.202932 0.202932 0.314873 S\n0.797068 0.797068 0.814873 S\n0.456450 0.138012 0.832778 I\n0.138012 0.456450 0.832778 I\n0.543550 0.861988 0.332778 I\n0.861988 0.543550 0.332778 I\n",
"nsites": 12,
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"elements": [
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"I"
],
"chemical_system": "Ag-Hg-I-S",
"density": 5.874190989845033,
"density_atomic": 0.030226591748043385,
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"formula_full": "Ag4 Hg2 S2 I4",
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"formula_anonymous": "ABC2D2",
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"band_gap": 1.2212000000000005,
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"updated_at": "2021-11-28T01:35:25.332000Z",
"spacegroup": 36
},
{
"id": "mp-1229141",
"created_at": "2022-09-04T14:40:00.059388Z",
"structure_string": "Ag4 Hg2 Ge2 S8\n1.0\n-0.006798 0.000000 -6.712016\n0.000000 -7.021165 0.000000\n-8.154697 0.000000 -0.008302\nAg Hg Ge S\n4 2 2 8\ndirect\n0.973209 0.188216 0.245304 Ag\n0.473209 0.811784 0.745304 Ag\n0.954776 0.652710 0.499948 Ag\n0.454776 0.347290 0.999948 Ag\n0.971575 0.188752 0.755133 Hg\n0.471575 0.811248 0.255133 Hg\n0.457467 0.317702 0.499674 Ge\n0.957467 0.682298 0.999674 Ge\n0.337670 0.618542 0.503119 S\n0.837670 0.381458 0.003119 S\n0.350700 0.169039 0.269801 S\n0.354823 0.166410 0.730186 S\n0.854823 0.833590 0.230186 S\n0.850700 0.830961 0.769801 S\n0.793780 0.321484 0.496835 S\n0.293780 0.678516 0.996835 S\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ag-Ge-Hg-S",
"density": 5.334012673413459,
"density_atomic": 0.04163422063090043,
"volume": 384.2992556974872,
"volume_molar": 14.464401323584374,
"formula_full": "Ag4 Hg2 Ge2 S8",
"formula_reduced": "Ag2HgGeS4",
"formula_anonymous": "ABC2D4",
"energy": -61.76027702,
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"energy_uncorrected": -57.73627702,
"band_gap": 0.4441000000000001,
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"total_magnetization": 0.000337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.133000Z",
"spacegroup": 7
},
{
"id": "mp-759790",
"created_at": "2022-09-04T14:40:27.268309Z",
"structure_string": "Ag4 Hg10\n1.0\n10.263058 0.000000 0.000000\n0.000000 10.263058 0.000000\n0.000000 0.000000 3.090419\nAg Hg\n4 10\ndirect\n0.680868 0.180868 0.500000 Ag\n0.180868 0.319132 0.500000 Ag\n0.819132 0.680868 0.500000 Ag\n0.319132 0.819132 0.500000 Ag\n0.500000 0.000000 0.000000 Hg\n0.201301 0.062914 0.000000 Hg\n0.937086 0.201301 0.000000 Hg\n0.437086 0.298699 0.000000 Hg\n0.701301 0.437086 0.000000 Hg\n0.000000 0.500000 0.000000 Hg\n0.298699 0.562914 0.000000 Hg\n0.562914 0.701301 0.000000 Hg\n0.062914 0.798699 0.000000 Hg\n0.798699 0.937086 0.000000 Hg\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Ag",
"Hg"
],
"chemical_system": "Ag-Hg",
"density": 12.433692600006895,
"density_atomic": 0.04300877807513201,
"volume": 325.51494431074997,
"volume_molar": 14.00212010087784,
"formula_full": "Ag4 Hg10",
"formula_reduced": "Ag2Hg5",
"formula_anonymous": "A2B5",
"energy": -13.24999215,
"energy_per_atom": -0.9464280107142857,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.817000Z",
"spacegroup": 127
},
{
"id": "mp-1192660",
"created_at": "2022-09-04T14:46:54.665367Z",
"structure_string": "Ag4 H8 C4 S8 N4\n1.0\n-8.060139 0.000000 0.000000\n0.000000 8.060139 0.000000\n4.030069 -4.030069 -6.301489\nAg H C S N\n4 8 4 8 4\ndirect\n0.096012 0.596012 0.192025 Ag\n0.653988 0.653988 0.307975 Ag\n0.403988 0.903988 0.807975 Ag\n0.346012 0.346012 0.692025 Ag\n0.008173 0.574902 0.829468 H\n0.741827 0.995434 0.670532 H\n0.821295 0.254566 0.829468 H\n0.928705 0.675098 0.670532 H\n0.745434 0.991827 0.170532 H\n0.004566 0.071295 0.329468 H\n0.425098 0.178705 0.170532 H\n0.324902 0.258173 0.329468 H\n0.738415 0.625000 0.750000 C\n0.011585 0.125000 0.750000 C\n0.875000 0.261585 0.250000 C\n0.375000 0.988415 0.250000 C\n0.711795 0.552542 0.900429 S\n0.038205 0.902113 0.599571 S\n0.188633 0.347887 0.900429 S\n0.561367 0.697458 0.599571 S\n0.652113 0.288205 0.099571 S\n0.097887 0.438633 0.400429 S\n0.447458 0.811367 0.099571 S\n0.302542 0.961795 0.400429 S\n0.903330 0.625000 0.750000 N\n0.846670 0.125000 0.750000 N\n0.875000 0.096670 0.250000 N\n0.375000 0.153330 0.250000 N\n",
"nsites": 28,
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"elements": [
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"H",
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"N"
],
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"density": 3.2454819019278074,
"density_atomic": 0.0683958554820332,
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"formula_full": "Ag4 H8 C4 S8 N4",
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"energy": -149.27641314,
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"updated_at": "2021-11-28T01:37:51.668000Z",
"spacegroup": 122
},
{
"id": "mp-1215075",
"created_at": "2022-09-04T14:42:59.135432Z",
"structure_string": "Ag4 H8 C28 O12 F20\n1.0\n3.856273 0.000000 0.000000\n0.000000 14.400263 0.000000\n0.000000 6.461274 17.317404\nAg H C O F\n4 8 28 12 20\ndirect\n0.856354 0.669035 0.518633 Ag\n0.143646 0.330965 0.481367 Ag\n0.356354 0.830965 0.481367 Ag\n0.643646 0.169035 0.518633 Ag\n0.897012 0.959830 0.373384 H\n0.102988 0.040170 0.626616 H\n0.397012 0.540170 0.626616 H\n0.602988 0.459830 0.373384 H\n0.815753 0.035858 0.413949 H\n0.184247 0.964142 0.586051 H\n0.315753 0.464142 0.586051 H\n0.684247 0.535858 0.413949 H\n0.443135 0.221285 0.156288 C\n0.556865 0.778715 0.843712 C\n0.943135 0.278715 0.843712 C\n0.056865 0.721285 0.156288 C\n0.863111 0.888573 0.132985 C\n0.136889 0.111427 0.867015 C\n0.363111 0.611427 0.867015 C\n0.636889 0.388573 0.132985 C\n0.941018 0.812465 0.105251 C\n0.058982 0.187535 0.894749 C\n0.441018 0.687535 0.894749 C\n0.558982 0.312465 0.105251 C\n0.904187 0.873284 0.211227 C\n0.095813 0.126716 0.788773 C\n0.404187 0.626716 0.788773 C\n0.595813 0.373284 0.211227 C\n0.553162 0.734000 0.651233 C\n0.446838 0.266000 0.348767 C\n0.053162 0.766000 0.348767 C\n0.946838 0.234000 0.651233 C\n0.589349 0.792655 0.765569 C\n0.410651 0.207345 0.234431 C\n0.089349 0.707345 0.234431 C\n0.910651 0.292655 0.765569 C\n0.484805 0.282294 0.263854 C\n0.515195 0.717706 0.736146 C\n0.984805 0.217706 0.736146 C\n0.015195 0.782294 0.263854 C\n0.918225 0.687491 0.395808 O\n0.081775 0.312509 0.604192 O\n0.418225 0.812509 0.604192 O\n0.581775 0.187491 0.395808 O\n0.846377 0.965005 0.423621 O\n0.153623 0.034995 0.576379 O\n0.346377 0.534995 0.576379 O\n0.653623 0.465005 0.423621 O\n0.714997 0.666589 0.635627 O\n0.285003 0.333411 0.364373 O\n0.214997 0.833411 0.364373 O\n0.785003 0.166589 0.635627 O\n0.822909 0.948709 0.235308 F\n0.177091 0.051291 0.764692 F\n0.322909 0.551291 0.764692 F\n0.677091 0.448709 0.235308 F\n0.137398 0.648451 0.129556 F\n0.862602 0.351549 0.870444 F\n0.637398 0.851549 0.870444 F\n0.362602 0.148451 0.129556 F\n0.705685 0.881739 0.718144 F\n0.294315 0.118261 0.281856 F\n0.205685 0.618261 0.281856 F\n0.794315 0.381739 0.718144 F\n0.903692 0.826605 0.029974 F\n0.096308 0.173395 0.970026 F\n0.403692 0.673395 0.970026 F\n0.596308 0.326605 0.029974 F\n0.745221 0.975750 0.083861 F\n0.254779 0.024250 0.916139 F\n0.245221 0.524250 0.916139 F\n0.754779 0.475750 0.083861 F\n",
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"formula_full": "Ag4 H8 C28 O12 F20",
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"energy": -469.73666569,
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"spacegroup": 14
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{
"id": "mp-1199390",
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"structure_string": "Ag4 H80 S24 N20 O36\n1.0\n10.991420 0.000000 0.000000\n0.000000 10.168229 0.000000\n0.000000 1.143445 16.000302\nAg H S N O\n4 80 24 20 36\ndirect\n0.935964 0.827444 0.539919 Ag\n0.435964 0.172556 0.960081 Ag\n0.064036 0.172556 0.460081 Ag\n0.564036 0.827444 0.039919 Ag\n0.123123 0.879533 0.778794 H\n0.623123 0.120467 0.721206 H\n0.876877 0.120467 0.221206 H\n0.376877 0.879533 0.278794 H\n0.028278 0.879053 0.863110 H\n0.528278 0.120947 0.636890 H\n0.971722 0.120947 0.136890 H\n0.471722 0.879053 0.363110 H\n0.997961 0.978010 0.779945 H\n0.497961 0.021990 0.720055 H\n0.002039 0.021990 0.220055 H\n0.502039 0.978010 0.279945 H\n0.121286 0.009047 0.840948 H\n0.621286 0.990953 0.659052 H\n0.878714 0.990953 0.159052 H\n0.378714 0.009047 0.340948 H\n0.939192 0.513898 0.808950 H\n0.439192 0.486102 0.691050 H\n0.060808 0.486102 0.191050 H\n0.560808 0.513898 0.308950 H\n0.947420 0.388880 0.888433 H\n0.447420 0.611120 0.611567 H\n0.052580 0.611120 0.111567 H\n0.552580 0.388880 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"structure_string": "Ag4 H4 Pb4 C8 S4 N8 O4\n1.0\n0.000000 4.110754 0.000000\n0.000000 0.000000 7.361863\n21.946783 0.000000 0.000000\nAg H Pb C S N O\n4 4 4 8 4 8 4\ndirect\n0.250000 0.509957 0.301730 Ag\n0.250000 0.990043 0.801730 Ag\n0.750000 0.490043 0.698270 Ag\n0.750000 0.009957 0.198270 Ag\n0.250000 0.789481 0.547880 H\n0.250000 0.710519 0.047880 H\n0.750000 0.210519 0.452120 H\n0.750000 0.289481 0.952120 H\n0.250000 0.191616 0.543493 Pb\n0.250000 0.308384 0.043493 Pb\n0.750000 0.808384 0.456507 Pb\n0.750000 0.691616 0.956507 Pb\n0.250000 0.462792 0.396669 C\n0.250000 0.037208 0.896669 C\n0.750000 0.537208 0.603331 C\n0.750000 0.962792 0.103331 C\n0.750000 0.537569 0.177020 C\n0.750000 0.962431 0.677020 C\n0.250000 0.462431 0.822980 C\n0.250000 0.037569 0.322980 C\n0.750000 0.645344 0.243134 S\n0.750000 0.854656 0.743134 S\n0.250000 0.354656 0.756866 S\n0.250000 0.145344 0.256866 S\n0.750000 0.461376 0.129582 N\n0.750000 0.038624 0.629582 N\n0.250000 0.538624 0.870418 N\n0.250000 0.961376 0.370418 N\n0.250000 0.409849 0.447183 N\n0.250000 0.090151 0.947183 N\n0.750000 0.590151 0.552817 N\n0.750000 0.909849 0.052817 N\n0.250000 0.872824 0.513237 O\n0.250000 0.627176 0.013237 O\n0.750000 0.127176 0.486763 O\n0.750000 0.372824 0.986763 O\n",
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"elements": [
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"chemical_system": "Ag-C-H-N-O-Pb-S",
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"formation_energy": null,
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"energy_uncorrected": -220.86652597,
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"total_magnetization": 8.41e-05,
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"updated_at": "2021-11-28T01:40:04.772000Z",
"spacegroup": 62
},
{
"id": "mp-690687",
"created_at": "2022-09-04T14:40:10.244619Z",
"structure_string": "Ag4 H4 I2 O2 F2\n1.0\n7.907066 0.000000 0.000000\n0.000000 4.860775 0.000000\n0.000000 0.135142 6.503654\nAg H I O F\n4 4 2 2 2\ndirect\n0.495646 0.022475 0.705859 Ag\n0.995646 0.977525 0.294141 Ag\n0.957487 0.001729 0.722061 Ag\n0.457487 0.998271 0.277939 Ag\n0.262198 0.707768 0.988420 H\n0.762198 0.292232 0.011580 H\n0.449838 0.557041 0.991095 H\n0.949838 0.442959 0.008905 H\n0.221258 0.317269 0.504545 I\n0.721258 0.682731 0.495455 I\n0.387944 0.739521 0.989342 O\n0.887944 0.260479 0.010658 O\n0.062928 0.709415 0.002517 F\n0.562928 0.290585 0.997483 F\n",
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"elements": [
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"O",
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],
"chemical_system": "Ag-F-H-I-O",
"density": 5.04416628656165,
"density_atomic": 0.05600795619145704,
"volume": 249.96448633373691,
"volume_molar": 10.752295155020427,
"formula_full": "Ag4 H4 I2 O2 F2",
"formula_reduced": "Ag2H2IOF",
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"updated_at": "2021-11-28T01:34:51.090000Z",
"spacegroup": 4
}
]
}