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{
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"results": [
{
"id": "mp-1233077",
"created_at": "2022-09-04T14:46:10.599485Z",
"structure_string": "Ca1 P4 Br12 O4\n1.0\n6.749480 0.783460 0.594442\n1.180795 11.810449 0.154594\n0.972056 0.129831 10.445445\nCa P Br O\n1 4 12 4\ndirect\n0.818908 0.426342 0.959311 Ca\n0.378678 0.294547 0.267781 P\n0.631009 0.695513 0.730263 P\n0.821973 0.161531 0.777825 P\n0.096945 0.823888 0.246849 P\n0.807212 0.636726 0.540983 Br\n0.856519 0.981183 0.267103 Br\n0.282278 0.838423 0.395103 Br\n0.652408 0.059684 0.915367 Br\n0.261197 0.353950 0.486633 Br\n0.866897 0.677071 0.861782 Br\n0.461305 0.557665 0.810701 Br\n0.681692 0.183153 0.606311 Br\n0.128628 0.056106 0.727256 Br\n0.232893 0.380901 0.947961 Br\n0.296993 0.846851 0.060572 Br\n0.622908 0.447753 0.214256 Br\n0.504672 0.813506 0.734066 O\n0.821434 0.275091 0.835273 O\n0.522858 0.180986 0.268778 O\n0.023428 0.715379 0.252222 O\n",
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{
"id": "mp-1195247",
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"structure_string": "Hg4 As4 F28\n1.0\n10.219040 0.000000 0.000000\n0.000000 7.298896 0.000000\n0.000000 1.816715 7.903860\nHg As F\n4 4 28\ndirect\n0.248136 0.276361 0.910113 Hg\n0.748136 0.723639 0.589887 Hg\n0.751864 0.723639 0.089887 Hg\n0.251864 0.276361 0.410113 Hg\n0.564642 0.194212 0.202842 As\n0.064642 0.805788 0.297158 As\n0.435358 0.805788 0.797158 As\n0.935358 0.194212 0.702842 As\n0.701536 0.344466 0.148665 F\n0.201536 0.655534 0.351335 F\n0.298464 0.655534 0.851335 F\n0.798464 0.344466 0.648665 F\n0.640024 0.077171 0.392332 F\n0.140024 0.922829 0.107668 F\n0.359976 0.922829 0.607668 F\n0.859976 0.077171 0.892332 F\n0.487916 0.308081 0.009221 F\n0.987916 0.691919 0.490779 F\n0.512084 0.691919 0.990779 F\n0.012084 0.308081 0.509221 F\n0.421948 0.053582 0.254948 F\n0.921948 0.946418 0.245052 F\n0.578052 0.946418 0.745052 F\n0.078052 0.053582 0.754948 F\n0.633273 0.029733 0.095138 F\n0.133273 0.970267 0.404862 F\n0.366727 0.970267 0.904862 F\n0.866727 0.029733 0.595138 F\n0.491625 0.361101 0.307135 F\n0.991625 0.638899 0.192865 F\n0.508375 0.638899 0.692865 F\n0.008375 0.361101 0.807135 F\n0.191523 0.320815 0.150717 F\n0.691523 0.679185 0.349283 F\n0.808477 0.679185 0.849283 F\n0.308477 0.320815 0.650717 F\n",
"nsites": 36,
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"elements": [
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],
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"density": 4.602513648321943,
"density_atomic": 0.06106550979330113,
"volume": 589.5308189820302,
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"formula_full": "Hg4 As4 F28",
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"spacegroup": 14
},
{
"id": "mp-680331",
"created_at": "2022-09-04T14:46:10.564754Z",
"structure_string": "Cd4 Hg12 C24 S24 N24 Cl8\n1.0\n20.710475 -5.691017 0.000000\n20.710475 5.691017 0.000000\n19.146644 0.000000 9.732290\nCd Hg C S N Cl\n4 12 24 24 24 8\ndirect\n0.224260 0.224260 0.224260 Cd\n0.041495 0.041495 0.041495 Cd\n0.724260 0.724260 0.724260 Cd\n0.541495 0.541495 0.541495 Cd\n0.778739 0.851742 0.236028 Hg\n0.236028 0.778739 0.851742 Hg\n0.387495 0.049710 0.502141 Hg\n0.887495 0.002141 0.549710 Hg\n0.549710 0.887495 0.002141 Hg\n0.851742 0.236028 0.778739 Hg\n0.049710 0.502141 0.387495 Hg\n0.736028 0.351742 0.278739 Hg\n0.351742 0.278739 0.736028 Hg\n0.002141 0.549710 0.887495 Hg\n0.278739 0.736028 0.351742 Hg\n0.502141 0.387495 0.049710 Hg\n0.423644 0.373644 0.984989 C\n0.507386 0.000610 0.578630 C\n0.795375 0.388894 0.337064 C\n0.373644 0.984989 0.423644 C\n0.772625 0.251019 0.192504 C\n0.272625 0.692504 0.751019 C\n0.923644 0.484989 0.873644 C\n0.251019 0.192504 0.772625 C\n0.337064 0.795375 0.388894 C\n0.078630 0.500610 0.007386 C\n0.837064 0.888894 0.295375 C\n0.888894 0.295375 0.837064 C\n0.751019 0.272625 0.692504 C\n0.500610 0.007386 0.078630 C\n0.388894 0.337064 0.795375 C\n0.007386 0.078630 0.500610 C\n0.578630 0.507386 0.000610 C\n0.000610 0.578630 0.507386 C\n0.692504 0.751019 0.272625 C\n0.295375 0.837064 0.888894 C\n0.484989 0.873644 0.923644 C\n0.873644 0.923644 0.484989 C\n0.192504 0.772625 0.251019 C\n0.984989 0.423644 0.373644 C\n0.860859 0.133176 0.755260 S\n0.380534 0.955436 0.001575 S\n0.255260 0.633176 0.360859 S\n0.880534 0.501575 0.455436 S\n0.898415 0.013544 0.645393 S\n0.455436 0.880534 0.501575 S\n0.133176 0.755260 0.860859 S\n0.145393 0.513544 0.398415 S\n0.908209 0.312242 0.249559 S\n0.955436 0.001575 0.380534 S\n0.749559 0.812242 0.408209 S\n0.513544 0.398415 0.145393 S\n0.312242 0.249559 0.908209 S\n0.013544 0.645393 0.898415 S\n0.633176 0.360859 0.255260 S\n0.755260 0.860859 0.133176 S\n0.812242 0.408209 0.749559 S\n0.408209 0.749559 0.812242 S\n0.360859 0.255260 0.633176 S\n0.645393 0.898415 0.013544 S\n0.001575 0.380534 0.955436 S\n0.501575 0.455436 0.880534 S\n0.398415 0.145393 0.513544 S\n0.249559 0.908209 0.312242 S\n0.555404 0.817393 0.868735 N\n0.717746 0.440992 0.400052 N\n0.082168 0.127418 0.399872 N\n0.369463 0.646348 0.674675 N\n0.399872 0.082168 0.127418 N\n0.174675 0.146348 0.869463 N\n0.400052 0.717746 0.440992 N\n0.317393 0.055404 0.368735 N\n0.055404 0.368735 0.317393 N\n0.217746 0.900052 0.940992 N\n0.869463 0.174675 0.146348 N\n0.900052 0.940992 0.217746 N\n0.940992 0.217746 0.900052 N\n0.127418 0.399872 0.082168 N\n0.817393 0.868735 0.555404 N\n0.368735 0.317393 0.055404 N\n0.627418 0.582168 0.899872 N\n0.646348 0.674675 0.369463 N\n0.674675 0.369463 0.646348 N\n0.899872 0.627418 0.582168 N\n0.440992 0.400052 0.717746 N\n0.582168 0.899872 0.627418 N\n0.146348 0.869463 0.174675 N\n0.868735 0.555404 0.817393 N\n0.800058 0.800058 0.800058 Cl\n0.120711 0.067844 0.721080 Cl\n0.221080 0.567844 0.620711 Cl\n0.067844 0.721080 0.120711 Cl\n0.620711 0.221080 0.567844 Cl\n0.300058 0.300058 0.300058 Cl\n0.567844 0.620711 0.221080 Cl\n0.721080 0.120711 0.067844 Cl\n",
"nsites": 96,
"nelements": 6,
"elements": [
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"Hg",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cd-Cl-Hg-N-S",
"density": 3.2819867276330505,
"density_atomic": 0.04184525833558292,
"volume": 2294.1667423849276,
"volume_molar": 14.391453176617388,
"formula_full": "Cd4 Hg12 C24 S24 N24 Cl8",
"formula_reduced": "CdHg3C6S6(N3Cl)2",
"formula_anonymous": "AB2C3D6E6F6",
"energy": -557.2643619400001,
"energy_per_atom": -5.804837103541668,
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"updated_at": "2021-11-28T01:37:19.245000Z",
"spacegroup": 161
},
{
"id": "mp-1002573",
"created_at": "2022-09-04T14:46:10.529504Z",
"structure_string": "Mn2 H2 O4\n1.0\n-2.862436 -0.001948 -1.511071\n-1.438156 -4.814140 1.558095\n-0.677505 2.382442 4.089697\nMn H O\n2 2 4\ndirect\n0.563877 0.488525 0.018056 Mn\n0.063875 0.988524 0.018053 Mn\n0.321445 0.741545 0.551453 H\n0.821446 0.241544 0.551453 H\n0.431047 0.777924 0.783240 O\n0.931047 0.277925 0.783240 O\n0.682147 0.195294 0.232040 O\n0.182147 0.695293 0.232039 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.7892581824085902,
"density_atomic": 0.10378987751613561,
"volume": 77.07880760102339,
"volume_molar": 5.80224286232901,
"formula_full": "Mn2 H2 O4",
"formula_reduced": "MnHO2",
"formula_anonymous": "ABC2",
"energy": -58.713598180000005,
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"spacegroup": 8
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{
"id": "mp-16763",
"created_at": "2022-09-04T14:46:21.854812Z",
"structure_string": "K1 Y1 Te2\n1.0\n8.353333 -2.251265 0.000000\n8.353333 2.251265 0.000000\n7.746606 0.000000 3.851813\nK Y Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Y\n0.263825 0.263825 0.263825 Te\n0.736175 0.736175 0.736175 Te\n",
"nsites": 4,
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],
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"volume": 144.87104884818658,
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"formula_full": "K1 Y1 Te2",
"formula_reduced": "KYTe2",
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"spacegroup": 166
},
{
"id": "mp-558570",
"created_at": "2022-09-04T14:45:57.750205Z",
"structure_string": "Na12 Fe4 O12\n1.0\n5.407276 6.710888 0.000000\n-5.407276 6.710888 0.000000\n0.000000 2.791704 5.541932\nNa Fe O\n12 4 12\ndirect\n0.748656 0.794434 0.615346 Na\n0.646879 0.173271 0.485593 Na\n0.794434 0.748656 0.115346 Na\n0.276558 0.232039 0.033303 Na\n0.983877 0.035551 0.774292 Na\n0.938222 0.365041 0.996043 Na\n0.232039 0.276558 0.533303 Na\n0.035551 0.983877 0.274292 Na\n0.365041 0.938222 0.496043 Na\n0.562594 0.478051 0.054149 Na\n0.478051 0.562594 0.554149 Na\n0.173271 0.646879 0.985593 Na\n0.646346 0.123357 0.044343 Fe\n0.399629 0.877855 0.968051 Fe\n0.877855 0.399629 0.468051 Fe\n0.123357 0.646346 0.544343 Fe\n0.310338 0.769873 0.310578 O\n0.594516 0.992346 0.885091 O\n0.719087 0.467834 0.296654 O\n0.992346 0.594516 0.385091 O\n0.769873 0.310338 0.810578 O\n0.467834 0.719087 0.796654 O\n0.212988 0.457960 0.746164 O\n0.030807 0.227002 0.368560 O\n0.227002 0.030807 0.868560 O\n0.782933 0.987072 0.229272 O\n0.457960 0.212988 0.246164 O\n0.987072 0.782933 0.729272 O\n",
"nsites": 28,
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"formula_full": "Na12 Fe4 O12",
"formula_reduced": "Na3FeO3",
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"energy": -156.88397934,
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"updated_at": "2021-11-28T01:37:10.592000Z",
"spacegroup": 9
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{
"id": "mp-1518266",
"created_at": "2022-09-04T14:46:13.751566Z",
"structure_string": "Sr8 In4 Bi4 O24\n1.0\n8.431460 0.000000 0.000000\n0.000000 8.431460 0.000000\n0.000000 0.000000 8.431460\nSr In Bi O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 In\n0.250000 0.750000 0.750000 In\n0.750000 0.250000 0.750000 In\n0.750000 0.750000 0.250000 In\n0.750000 0.750000 0.750000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.750000 0.250000 Bi\n0.250000 0.250000 0.750000 Bi\n0.215535 0.292531 0.502368 O\n0.215535 0.707469 0.497632 O\n0.784465 0.292531 0.497632 O\n0.784465 0.707469 0.502368 O\n0.292531 0.502368 0.215535 O\n0.707469 0.497632 0.215535 O\n0.292531 0.497632 0.784465 O\n0.707469 0.502368 0.784465 O\n0.502368 0.215535 0.292531 O\n0.497632 0.215535 0.707469 O\n0.497632 0.784465 0.292531 O\n0.502368 0.784465 0.707469 O\n0.284465 0.207469 0.997632 O\n0.284465 0.792531 0.002368 O\n0.715535 0.207469 0.002368 O\n0.715535 0.792531 0.997632 O\n0.207469 0.997632 0.284465 O\n0.792531 0.002368 0.284465 O\n0.207469 0.002368 0.715535 O\n0.792531 0.997632 0.715535 O\n0.997632 0.284465 0.207469 O\n0.002368 0.284465 0.792531 O\n0.002368 0.715535 0.207469 O\n0.997632 0.715535 0.792531 O\n",
"nsites": 40,
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"elements": [
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"volume": 599.3884251732761,
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"formula_full": "Sr8 In4 Bi4 O24",
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"formula_anonymous": "ABC2D6",
"energy": -250.97367022,
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"spacegroup": 201
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{
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{
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{
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{
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{
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}