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{
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{
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{
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"structure_string": "Hg6 Se4 F4\n1.0\n-4.313979 4.313979 4.313979\n4.313979 -4.313979 4.313979\n4.313979 4.313979 -4.313979\nHg Se F\n6 4 4\ndirect\n0.164599 0.914599 0.250000 Hg\n0.335401 0.585401 0.750000 Hg\n0.914599 0.250000 0.164599 Hg\n0.585401 0.750000 0.335401 Hg\n0.250000 0.164599 0.914599 Hg\n0.750000 0.335401 0.585401 Hg\n0.920470 0.920470 0.920470 Se\n0.579530 0.500000 0.000000 Se\n0.000000 0.579530 0.500000 Se\n0.500000 0.000000 0.579530 Se\n0.476765 0.476765 0.476765 F\n0.023235 0.500000 0.000000 F\n0.000000 0.023235 0.500000 F\n0.500000 0.000000 0.023235 F\n",
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{
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"structure_string": "Li1 V1 B1 O4\n1.0\n-2.295100 2.295100 3.691529\n2.295100 -2.295100 3.691529\n2.295100 2.295100 -3.691529\nLi V B O\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 V\n0.250000 0.750000 0.500000 B\n0.153783 0.699987 0.126051 O\n0.972268 0.846217 0.546203 O\n0.573936 0.027732 0.873949 O\n0.300013 0.426064 0.453797 O\n",
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{
"id": "mp-1185026",
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"structure_string": "K1 Li3\n1.0\n-2.448963 2.448963 5.265848\n2.448963 -2.448963 5.265848\n2.448963 2.448963 -5.265848\nK Li\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n",
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{
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"structure_string": "Gd1 Mg1 Hg2\n1.0\n0.000000 3.617538 3.617538\n3.617538 0.000000 3.617538\n3.617538 3.617538 0.000000\nGd Mg Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
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"structure_string": "Hg18 P8 O32\n1.0\n6.078234 -8.437598 0.000000\n6.078234 8.437598 0.000000\n-5.634553 0.000000 8.740125\nHg P O\n18 8 32\ndirect\n0.456193 0.404619 0.179191 Hg\n0.404619 0.179191 0.456193 Hg\n0.179191 0.456193 0.404619 Hg\n0.904619 0.956193 0.679191 Hg\n0.956193 0.679191 0.904619 Hg\n0.679191 0.904619 0.956193 Hg\n0.280836 0.180738 0.652147 Hg\n0.180738 0.652147 0.280836 Hg\n0.652147 0.280836 0.180738 Hg\n0.680738 0.780836 0.152147 Hg\n0.780836 0.152147 0.680738 Hg\n0.152147 0.680738 0.780836 Hg\n0.982582 0.347676 0.093347 Hg\n0.347676 0.093347 0.982582 Hg\n0.093347 0.982582 0.347676 Hg\n0.847676 0.482582 0.593347 Hg\n0.482582 0.593347 0.847676 Hg\n0.593347 0.847676 0.482582 Hg\n0.173727 0.378668 0.881877 P\n0.378668 0.881877 0.173727 P\n0.881877 0.173727 0.378668 P\n0.878668 0.673727 0.381877 P\n0.673727 0.381877 0.878668 P\n0.381877 0.878668 0.673727 P\n0.055810 0.055810 0.055810 P\n0.555810 0.555810 0.555810 P\n0.917223 0.090043 0.991601 O\n0.090043 0.991601 0.917223 O\n0.991601 0.917223 0.090043 O\n0.590043 0.417223 0.491601 O\n0.417223 0.491601 0.590043 O\n0.491601 0.590043 0.417223 O\n0.157730 0.215824 0.793543 O\n0.215824 0.793543 0.157730 O\n0.793543 0.157730 0.215824 O\n0.715824 0.657730 0.293543 O\n0.657730 0.293543 0.715824 O\n0.293543 0.715824 0.657730 O\n0.279702 0.453917 0.056265 O\n0.453917 0.056265 0.279702 O\n0.056265 0.279702 0.453917 O\n0.953917 0.779702 0.556265 O\n0.779702 0.556265 0.953917 O\n0.556265 0.953917 0.779702 O\n0.013279 0.362557 0.866951 O\n0.362557 0.866951 0.013279 O\n0.866951 0.013279 0.362557 O\n0.862557 0.513279 0.366951 O\n0.513279 0.366951 0.862557 O\n0.366951 0.862557 0.513279 O\n0.732382 0.311759 0.982295 O\n0.311759 0.982295 0.732382 O\n0.982295 0.732382 0.311759 O\n0.811759 0.232382 0.482295 O\n0.232382 0.482295 0.811759 O\n0.482295 0.811759 0.232382 O\n0.195489 0.195489 0.195489 O\n0.695489 0.695489 0.695489 O\n",
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{
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"structure_string": "Fe4 O4 F6\n1.0\n2.561903 5.058739 0.000000\n-2.561903 5.058739 0.000000\n0.000000 2.359540 6.632052\nFe O F\n4 4 6\ndirect\n0.310585 0.299869 0.378519 Fe\n0.700131 0.689415 0.121481 Fe\n0.299869 0.310585 0.878519 Fe\n0.689415 0.700131 0.621481 Fe\n0.549493 0.878903 0.358886 O\n0.878903 0.549493 0.858886 O\n0.121097 0.450507 0.141114 O\n0.450507 0.121097 0.641114 O\n0.067552 0.685170 0.464776 F\n0.685170 0.067552 0.964776 F\n0.622778 0.377222 0.250000 F\n0.377222 0.622778 0.750000 F\n0.314830 0.932448 0.035224 F\n0.932448 0.314830 0.535224 F\n",
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{
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"structure_string": "Li4 Cr8 P8 O36\n1.0\n6.325550 0.000000 0.000000\n0.000000 7.609371 0.000000\n0.000000 0.000000 13.892544\nLi Cr P O\n4 8 8 36\ndirect\n0.750000 0.946516 0.770647 Li\n0.750000 0.553484 0.270647 Li\n0.250001 0.446515 0.729353 Li\n0.250001 0.053484 0.229353 Li\n0.750000 0.351361 0.881553 Cr\n0.250001 0.648639 0.118447 Cr\n0.250001 0.851361 0.618447 Cr\n0.750000 0.148639 0.381553 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.250001 0.351402 0.935321 P\n0.750000 0.648598 0.064680 P\n0.750000 0.851402 0.564679 P\n0.250001 0.148599 0.435321 P\n0.750000 0.390717 0.693974 P\n0.750000 0.109283 0.193974 P\n0.250001 0.890717 0.806026 P\n0.250001 0.609282 0.306026 P\n0.045660 0.593882 0.366991 O\n0.545659 0.406117 0.633009 O\n0.954340 0.093882 0.133009 O\n0.454340 0.906118 0.866991 O\n0.954340 0.406117 0.633009 O\n0.454340 0.593882 0.366991 O\n0.045660 0.906118 0.866991 O\n0.545659 0.093882 0.133009 O\n0.250001 0.334898 0.485120 O\n0.750000 0.665103 0.514880 O\n0.750000 0.834897 0.014879 O\n0.250001 0.165103 0.985120 O\n0.750000 0.144179 0.951406 O\n0.250001 0.855821 0.048593 O\n0.250001 0.644179 0.548593 O\n0.750000 0.355822 0.451407 O\n0.750000 0.217011 0.755224 O\n0.250001 0.782989 0.244777 O\n0.250001 0.717011 0.744776 O\n0.750000 0.282990 0.255223 O\n0.440649 0.135882 0.368148 O\n0.940649 0.864118 0.631852 O\n0.559351 0.635881 0.131852 O\n0.059351 0.364118 0.868148 O\n0.559351 0.864118 0.631852 O\n0.059351 0.135882 0.368148 O\n0.440649 0.364118 0.868148 O\n0.940649 0.635881 0.131852 O\n0.750000 0.511412 0.984802 O\n0.250001 0.028362 0.722859 O\n0.250001 0.471637 0.222859 O\n0.750000 0.528362 0.777141 O\n0.750000 0.988588 0.484802 O\n0.250001 0.011412 0.515198 O\n0.250001 0.488587 0.015197 O\n0.750000 0.971638 0.277141 O\n",
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},
{
"id": "mp-1204038",
"created_at": "2022-09-04T14:41:23.217035Z",
"structure_string": "Ga16 H48 Br48 N16\n1.0\n12.313590 0.000000 0.000000\n0.000000 12.921175 0.000000\n0.000000 0.000000 20.852944\nGa H Br N\n16 48 48 16\ndirect\n0.702871 0.462167 0.217827 Ga\n0.202871 0.037833 0.782173 Ga\n0.297129 0.962167 0.282173 Ga\n0.797129 0.537833 0.717827 Ga\n0.297129 0.537833 0.782173 Ga\n0.797129 0.962167 0.217827 Ga\n0.702871 0.037833 0.717827 Ga\n0.202871 0.462167 0.282173 Ga\n0.275484 0.745848 0.027640 Ga\n0.775484 0.754152 0.972360 Ga\n0.724516 0.245848 0.472360 Ga\n0.224516 0.254152 0.527640 Ga\n0.724516 0.254152 0.972360 Ga\n0.224516 0.245848 0.027640 Ga\n0.275484 0.754152 0.527640 Ga\n0.775484 0.745848 0.472360 Ga\n0.842034 0.490521 0.310939 H\n0.342034 0.009479 0.689061 H\n0.157966 0.990521 0.189061 H\n0.657966 0.509479 0.810939 H\n0.157966 0.509479 0.689061 H\n0.657966 0.990521 0.310939 H\n0.842034 0.009479 0.810939 H\n0.342034 0.490521 0.189061 H\n0.740282 0.572964 0.320408 H\n0.240282 0.927036 0.679592 H\n0.259718 0.072964 0.179592 H\n0.759718 0.427036 0.820408 H\n0.259718 0.427036 0.679592 H\n0.759718 0.072964 0.320408 H\n0.740282 0.927036 0.820408 H\n0.240282 0.572964 0.179592 H\n0.725633 0.450968 0.342323 H\n0.225633 0.049032 0.657677 H\n0.274367 0.950968 0.157677 H\n0.774367 0.549032 0.842323 H\n0.274367 0.549032 0.657677 H\n0.774367 0.950968 0.342323 H\n0.725633 0.049032 0.842323 H\n0.225633 0.450968 0.157677 H\n0.151148 0.713240 0.928224 H\n0.651148 0.786760 0.071776 H\n0.848852 0.213240 0.571776 H\n0.348852 0.286760 0.428224 H\n0.848852 0.286760 0.071776 H\n0.348852 0.213240 0.928224 H\n0.151148 0.786760 0.428224 H\n0.651148 0.713240 0.571776 H\n0.138767 0.835954 0.949505 H\n0.638767 0.664046 0.050495 H\n0.861233 0.335954 0.550495 H\n0.361233 0.164046 0.449505 H\n0.861233 0.164046 0.050495 H\n0.361233 0.335954 0.949505 H\n0.138767 0.664046 0.449505 H\n0.638767 0.835954 0.550495 H\n0.245274 0.798107 0.907844 H\n0.745274 0.701893 0.092156 H\n0.754726 0.298107 0.592156 H\n0.254726 0.201893 0.407844 H\n0.754726 0.201893 0.092156 H\n0.254726 0.298107 0.907844 H\n0.245274 0.701893 0.407844 H\n0.745274 0.798107 0.592156 H\n0.564264 0.581981 0.197369 Br\n0.064264 0.918019 0.802631 Br\n0.435736 0.081981 0.302631 Br\n0.935736 0.418019 0.697369 Br\n0.435736 0.418019 0.802631 Br\n0.935736 0.081981 0.197369 Br\n0.564264 0.918019 0.697369 Br\n0.064264 0.581981 0.302631 Br\n0.643635 0.291107 0.220674 Br\n0.143635 0.208893 0.779326 Br\n0.356365 0.791107 0.279326 Br\n0.856365 0.708893 0.720674 Br\n0.356365 0.708893 0.779326 Br\n0.856365 0.791107 0.220674 Br\n0.643635 0.208893 0.720674 Br\n0.143635 0.291107 0.279326 Br\n0.849568 0.486498 0.148448 Br\n0.349568 0.013502 0.851552 Br\n0.150432 0.986498 0.351552 Br\n0.650432 0.513502 0.648448 Br\n0.150432 0.513502 0.851552 Br\n0.650432 0.986498 0.148448 Br\n0.849568 0.013502 0.648448 Br\n0.349568 0.486498 0.351552 Br\n0.140089 0.738510 0.105917 Br\n0.640089 0.761490 0.894083 Br\n0.859911 0.238510 0.394083 Br\n0.359911 0.261490 0.605917 Br\n0.859911 0.261490 0.894083 Br\n0.359911 0.238510 0.105917 Br\n0.140089 0.761490 0.605917 Br\n0.640089 0.738510 0.394083 Br\n0.395861 0.882964 0.044797 Br\n0.895861 0.617036 0.955203 Br\n0.604139 0.382964 0.455203 Br\n0.104139 0.117036 0.544797 Br\n0.604139 0.117036 0.955203 Br\n0.104139 0.382964 0.044797 Br\n0.395861 0.617036 0.544797 Br\n0.895861 0.882964 0.455203 Br\n0.369443 0.590823 0.013383 Br\n0.869443 0.909177 0.986617 Br\n0.630557 0.090823 0.486617 Br\n0.130557 0.409177 0.513383 Br\n0.630557 0.409177 0.986617 Br\n0.130557 0.090823 0.013383 Br\n0.369443 0.909177 0.513383 Br\n0.869443 0.590823 0.486617 Br\n0.758995 0.498067 0.307847 N\n0.258995 0.001933 0.692153 N\n0.241005 0.998067 0.192153 N\n0.741005 0.501933 0.807847 N\n0.241005 0.501933 0.692153 N\n0.741005 0.998067 0.307847 N\n0.758995 0.001933 0.807847 N\n0.258995 0.498067 0.192153 N\n0.193726 0.776712 0.944127 N\n0.693726 0.723288 0.055873 N\n0.806274 0.276712 0.555873 N\n0.306274 0.223288 0.444127 N\n0.806274 0.223288 0.055873 N\n0.306274 0.276712 0.944127 N\n0.193726 0.723288 0.444127 N\n0.693726 0.776712 0.555873 N\n",
"nsites": 128,
"nelements": 4,
"elements": [
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"H",
"Br",
"N"
],
"chemical_system": "Br-Ga-H-N",
"density": 2.614281353521499,
"density_atomic": 0.03857943785938663,
"volume": 3317.829577157946,
"volume_molar": 15.609716196356587,
"formula_full": "Ga16 H48 Br48 N16",
"formula_reduced": "GaH3Br3N",
"formula_anonymous": "ABC3D3",
"energy": -544.44670064,
"energy_per_atom": -4.25348984875,
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"updated_at": "2021-11-28T01:35:28.659000Z",
"spacegroup": 61
},
{
"id": "mp-560527",
"created_at": "2022-09-04T14:41:23.218615Z",
"structure_string": "Si8 O16\n1.0\n4.823569 -5.214870 0.000000\n4.823569 5.214870 0.000000\n0.000000 0.000000 9.057193\nSi O\n8 16\ndirect\n0.701086 0.969902 0.425086 Si\n0.969902 0.701086 0.925086 Si\n0.298914 0.030098 0.925086 Si\n0.701086 0.969902 0.074914 Si\n0.298914 0.030098 0.574914 Si\n0.030098 0.298914 0.425086 Si\n0.969902 0.701086 0.574914 Si\n0.030098 0.298914 0.074914 Si\n0.212244 0.212244 0.000000 O\n0.158811 0.841189 0.547345 O\n0.841189 0.158811 0.047345 O\n0.787756 0.787756 0.500000 O\n0.327874 0.070018 0.750000 O\n0.929982 0.672126 0.750000 O\n0.000000 0.500000 0.500000 O\n0.212244 0.212244 0.500000 O\n0.158811 0.841189 0.952655 O\n0.787756 0.787756 0.000000 O\n0.841189 0.158811 0.452655 O\n0.070018 0.327874 0.250000 O\n0.672126 0.929982 0.250000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 24,
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"elements": [
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"O"
],
"chemical_system": "O-Si",
"density": 1.751719201634276,
"density_atomic": 0.05267149458951161,
"volume": 455.6544329535521,
"volume_molar": 11.433396388184473,
"formula_full": "Si8 O16",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -200.73904961,
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"spacegroup": 63
},
{
"id": "mp-764613",
"created_at": "2022-09-04T14:41:22.965102Z",
"structure_string": "Li4 Mn1 Fe3 P4 O16\n1.0\n6.105080 0.000000 0.000000\n0.000000 4.762088 0.000000\n0.000000 0.022724 10.467017\nLi Mn Fe P O\n4 1 3 4 16\ndirect\n0.249371 0.999983 0.000533 Li\n0.750629 0.999983 0.000533 Li\n0.249132 0.500214 0.499696 Li\n0.750868 0.500214 0.499696 Li\n0.500000 0.977983 0.718508 Mn\n0.000000 0.474912 0.781584 Fe\n0.000000 0.024915 0.281483 Fe\n0.500000 0.525491 0.218556 Fe\n0.500000 0.419934 0.907416 P\n0.000000 0.915608 0.593876 P\n0.500000 0.082262 0.404192 P\n0.000000 0.581534 0.094847 P\n0.000000 0.707235 0.957299 O\n0.500000 0.741927 0.905312 O\n0.296996 0.289132 0.836075 O\n0.703004 0.289132 0.836075 O\n0.798450 0.779617 0.664023 O\n0.201550 0.779617 0.664023 O\n0.000000 0.238365 0.596794 O\n0.500000 0.209443 0.541204 O\n0.000000 0.794012 0.455782 O\n0.500000 0.759883 0.403383 O\n0.296906 0.214586 0.333558 O\n0.703094 0.214586 0.333558 O\n0.797112 0.714353 0.165521 O\n0.202888 0.714353 0.165521 O\n0.000000 0.259022 0.096805 O\n0.500000 0.291704 0.044150 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P",
"density": 3.438447317671756,
"density_atomic": 0.0920123930571303,
"volume": 304.3068337828673,
"volume_molar": 6.544923525965537,
"formula_full": "Li4 Mn1 Fe3 P4 O16",
"formula_reduced": "Li4MnFe3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -213.48813273,
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"updated_at": "2021-11-28T01:35:19.035000Z",
"spacegroup": 6
}
]
}