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{
"count": 146323,
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{
"id": "mp-640274",
"created_at": "2022-09-04T14:47:29.321818Z",
"structure_string": "La24 Sn104 Rh32\n1.0\n16.124632 0.000000 -5.700918\n-8.062316 13.964341 -5.700918\n0.000000 0.000000 17.102755\nLa Sn Rh\n24 104 32\ndirect\n0.875586 0.624414 0.750000 La\n0.125105 0.374895 0.250000 La\n0.125586 0.750000 0.374414 La\n0.750000 0.374414 0.125586 La\n0.374895 0.250000 0.125105 La\n0.250210 0.875105 0.125105 La\n0.125105 0.250210 0.875105 La\n0.374414 0.125586 0.750000 La\n0.875105 0.250000 0.624895 La\n0.751172 0.125586 0.875586 La\n0.624895 0.249790 0.374895 La\n0.624414 0.374414 0.748828 La\n0.125586 0.875586 0.751172 La\n0.624414 0.750000 0.875586 La\n0.250000 0.125105 0.374895 La\n0.374414 0.748828 0.624414 La\n0.624895 0.875105 0.250000 La\n0.875586 0.751172 0.125586 La\n0.875105 0.125105 0.250210 La\n0.748828 0.624414 0.374414 La\n0.250000 0.624895 0.875105 La\n0.249790 0.374895 0.624895 La\n0.750000 0.875586 0.624414 La\n0.374895 0.624895 0.249790 La\n0.423390 0.076435 0.346458 Sn\n0.076435 0.229977 0.653045 Sn\n0.001770 0.500000 0.000000 Sn\n0.577554 0.346057 0.923209 Sn\n0.930683 0.074106 0.856536 Sn\n0.923209 0.577554 0.346057 Sn\n0.643464 0.717570 0.074148 Sn\n0.079776 0.921288 0.158722 Sn\n0.262566 0.841511 0.921288 Sn\n0.841511 0.921288 0.262566 Sn\n0.658489 0.237434 0.578712 Sn\n0.643464 0.425894 0.569317 Sn\n0.356578 0.782430 0.425894 Sn\n0.654345 0.576791 0.922848 Sn\n0.578712 0.658489 0.237434 Sn\n0.846955 0.076932 0.423390 Sn\n0.578712 0.420224 0.341278 Sn\n0.229977 0.653045 0.076435 Sn\n0.856536 0.425852 0.782430 Sn\n0.076435 0.346458 0.423390 Sn\n0.076932 0.423390 0.846955 Sn\n0.930683 0.356578 0.074148 Sn\n0.856536 0.930683 0.074106 Sn\n0.717570 0.074148 0.643464 Sn\n0.921288 0.262566 0.841511 Sn\n0.717570 0.143422 0.074106 Sn\n0.578946 0.841511 0.420224 Sn\n0.229977 0.076932 0.153542 Sn\n0.420224 0.578946 0.841511 Sn\n0.356578 0.074148 0.930683 Sn\n0.921288 0.158722 0.079776 Sn\n0.923209 0.845655 0.577152 Sn\n0.074106 0.856536 0.930683 Sn\n0.423068 0.653045 0.076610 Sn\n0.143422 0.569317 0.425852 Sn\n0.237434 0.158722 0.578946 Sn\n0.577554 0.731497 0.654345 Sn\n0.498230 0.500000 1.000000 Sn\n0.578946 0.237434 0.158722 Sn\n0.845655 0.768503 0.922446 Sn\n0.074148 0.643464 0.717570 Sn\n0.153943 0.922446 0.576791 Sn\n0.498230 0.498230 0.498230 Sn\n0.731497 0.577152 0.153943 Sn\n0.654345 0.577554 0.731497 Sn\n0.577152 0.923209 0.845655 Sn\n0.921054 0.079776 0.658489 Sn\n0.569317 0.643464 0.425894 Sn\n0.922848 0.768503 0.346057 Sn\n0.569317 0.425852 0.143422 Sn\n0.153943 0.731497 0.577152 Sn\n0.425894 0.569317 0.643464 Sn\n0.846955 0.270023 0.423565 Sn\n0.425852 0.782430 0.856536 Sn\n0.346458 0.423390 0.076435 Sn\n0.782430 0.425894 0.356578 Sn\n0.845655 0.577152 0.923209 Sn\n0.074106 0.717570 0.143422 Sn\n0.153542 0.229977 0.076932 Sn\n0.237434 0.578712 0.658489 Sn\n0.658489 0.921054 0.079776 Sn\n0.346057 0.922848 0.768503 Sn\n0.500000 0.000000 0.498230 Sn\n0.423390 0.846955 0.076932 Sn\n0.922446 0.845655 0.768503 Sn\n0.346057 0.923209 0.577554 Sn\n0.653045 0.076435 0.229977 Sn\n0.153542 0.423565 0.076610 Sn\n0.158722 0.079776 0.921288 Sn\n0.576791 0.922848 0.654345 Sn\n0.001770 0.001770 0.001770 Sn\n0.782430 0.856536 0.425852 Sn\n0.768503 0.922446 0.845655 Sn\n0.921054 0.341278 0.262566 Sn\n0.425894 0.356578 0.782430 Sn\n0.341278 0.578712 0.420224 Sn\n0.076610 0.153542 0.423565 Sn\n0.000000 0.498230 0.500000 Sn\n0.074148 0.930683 0.356578 Sn\n0.420224 0.341278 0.578712 Sn\n0.653045 0.076610 0.423068 Sn\n0.423565 0.076610 0.153542 Sn\n0.270023 0.423565 0.846955 Sn\n0.341278 0.262566 0.921054 Sn\n0.500000 0.000000 0.001770 Sn\n0.262566 0.921054 0.341278 Sn\n0.577152 0.153943 0.731497 Sn\n0.076932 0.153542 0.229977 Sn\n0.270023 0.346458 0.423068 Sn\n0.143422 0.074106 0.717570 Sn\n0.576791 0.153943 0.922446 Sn\n1.000000 0.001770 0.500000 Sn\n0.922446 0.576791 0.153943 Sn\n0.922848 0.654345 0.576791 Sn\n0.076610 0.423068 0.653045 Sn\n0.346458 0.423068 0.270023 Sn\n0.768503 0.346057 0.922848 Sn\n0.423565 0.846955 0.270023 Sn\n0.425852 0.143422 0.569317 Sn\n0.423068 0.270023 0.346458 Sn\n0.841511 0.420224 0.578946 Sn\n0.158722 0.578946 0.237434 Sn\n0.079776 0.658489 0.921054 Sn\n0.731497 0.654345 0.577554 Sn\n0.500248 0.750248 0.500496 Rh\n0.249828 0.499655 0.499828 Rh\n0.499655 0.499828 0.249828 Rh\n0.750248 0.500496 0.500248 Rh\n0.000345 0.250172 0.000172 Rh\n0.500000 0.000000 0.750000 Rh\n0.250000 0.750248 0.749752 Rh\n0.749752 0.999752 0.999504 Rh\n0.000172 0.499828 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n0.250000 0.500000 0.000000 Rh\n0.749752 0.250000 0.750248 Rh\n0.999752 0.999504 0.749752 Rh\n0.500000 0.000000 0.250000 Rh\n0.000172 0.000345 0.250172 Rh\n0.000000 0.250000 0.500000 Rh\n0.250172 0.000172 0.000345 Rh\n0.499828 0.750000 0.000172 Rh\n0.750000 0.249828 0.250172 Rh\n0.499828 0.249828 0.499655 Rh\n0.750248 0.749752 0.250000 Rh\n0.500248 0.250000 0.999752 Rh\n0.750000 0.750000 0.750000 Rh\n0.500496 0.500248 0.750248 Rh\n0.000000 0.750000 0.500000 Rh\n0.250172 0.750000 0.249828 Rh\n0.250000 0.999752 0.500248 Rh\n0.750000 0.000172 0.499828 Rh\n0.999504 0.749752 0.999752 Rh\n0.750000 0.500000 0.000000 Rh\n0.999752 0.500248 0.250000 Rh\n0.249828 0.250172 0.750000 Rh\n",
"nsites": 160,
"nelements": 3,
"elements": [
"La",
"Sn",
"Rh"
],
"chemical_system": "La-Rh-Sn",
"density": 8.180849619048912,
"density_atomic": 0.04154738084011693,
"volume": 3851.0249446460584,
"volume_molar": 14.494633929331108,
"formula_full": "La24 Sn104 Rh32",
"formula_reduced": "La3Sn13Rh4",
"formula_anonymous": "A3B4C13",
"energy": -868.90176866,
"energy_per_atom": -5.430636054125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -868.90176866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.08e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.352000Z",
"spacegroup": 214
},
{
"id": "mp-1202615",
"created_at": "2022-09-04T14:45:13.164751Z",
"structure_string": "Ho40 Ir8 Br72\n1.0\n12.939467 -0.000000 0.000000\n0.000000 12.939467 0.000000\n-6.469734 -6.469734 22.993466\nHo Ir Br\n40 8 72\ndirect\n0.107479 0.245075 0.318197 Ho\n0.210718 0.573122 0.318197 Ho\n0.745075 0.710718 0.818197 Ho\n0.073122 0.607479 0.818197 Ho\n0.892521 0.754925 0.681803 Ho\n0.789282 0.426878 0.681803 Ho\n0.254925 0.289282 0.181803 Ho\n0.926878 0.392521 0.181803 Ho\n0.834839 0.359738 0.310313 Ho\n0.475474 0.450575 0.310313 Ho\n0.859738 0.975474 0.810313 Ho\n0.950575 0.334839 0.810313 Ho\n0.165161 0.640262 0.689687 Ho\n0.524526 0.549425 0.689687 Ho\n0.140262 0.024526 0.189687 Ho\n0.049425 0.665161 0.189687 Ho\n0.918496 0.627520 0.307485 Ho\n0.388988 0.179965 0.307485 Ho\n0.127520 0.888988 0.807485 Ho\n0.679965 0.418496 0.807485 Ho\n0.081504 0.372480 0.692515 Ho\n0.611012 0.820035 0.692515 Ho\n0.872480 0.111012 0.192515 Ho\n0.320035 0.581504 0.192515 Ho\n0.868250 0.917141 0.432878 Ho\n0.564628 0.015737 0.432878 Ho\n0.417141 0.064628 0.932878 Ho\n0.515737 0.368250 0.932878 Ho\n0.131750 0.082859 0.567122 Ho\n0.435372 0.984263 0.567122 Ho\n0.582859 0.935372 0.067122 Ho\n0.484263 0.631750 0.067122 Ho\n0.069346 0.505588 0.420877 Ho\n0.351531 0.415289 0.420877 Ho\n0.005588 0.851531 0.920877 Ho\n0.915289 0.569346 0.920877 Ho\n0.930654 0.494412 0.579123 Ho\n0.648469 0.584711 0.579123 Ho\n0.994412 0.148469 0.079123 Ho\n0.084711 0.430654 0.079123 Ho\n0.023927 0.441770 0.302943 Ir\n0.279016 0.361172 0.302943 Ir\n0.941770 0.779016 0.802943 Ir\n0.861172 0.523927 0.802943 Ir\n0.976073 0.558230 0.697057 Ir\n0.720984 0.638828 0.697057 Ir\n0.058230 0.220984 0.197057 Ir\n0.138828 0.476073 0.197057 Ir\n0.971033 0.715887 0.433687 Br\n0.462653 0.217799 0.433687 Br\n0.215887 0.962653 0.933687 Br\n0.717799 0.471033 0.933687 Br\n0.028967 0.284113 0.566313 Br\n0.537347 0.782201 0.566313 Br\n0.784113 0.037347 0.066313 Br\n0.282201 0.528967 0.066313 Br\n0.810797 0.836339 0.315519 Br\n0.504722 0.979181 0.315519 Br\n0.336339 0.004722 0.815519 Br\n0.479181 0.310797 0.815519 Br\n0.189203 0.163661 0.684481 Br\n0.495278 0.020819 0.684481 Br\n0.663661 0.995278 0.184481 Br\n0.520819 0.689203 0.184481 Br\n0.178879 0.325015 0.451666 Br\n0.272787 0.626651 0.451666 Br\n0.825015 0.772787 0.951666 Br\n0.126651 0.678879 0.951666 Br\n0.821121 0.674985 0.548334 Br\n0.727213 0.373349 0.548334 Br\n0.174985 0.227213 0.048334 Br\n0.873349 0.321121 0.048334 Br\n0.890408 0.144646 0.314767 Br\n0.424359 0.670120 0.314767 Br\n0.644646 0.924359 0.814767 Br\n0.170120 0.390408 0.814767 Br\n0.109592 0.855354 0.685233 Br\n0.575641 0.329880 0.685233 Br\n0.355354 0.075641 0.185233 Br\n0.829880 0.609592 0.185233 Br\n0.714041 0.544203 0.314969 Br\n0.600928 0.270766 0.314969 Br\n0.044203 0.100928 0.814969 Br\n0.770766 0.214041 0.814969 Br\n0.285959 0.455797 0.685031 Br\n0.399072 0.729234 0.685031 Br\n0.955797 0.899072 0.185031 Br\n0.229234 0.785959 0.185031 Br\n0.883197 0.415044 0.437293 Br\n0.554097 0.522249 0.437293 Br\n0.915044 0.054097 0.937293 Br\n0.022249 0.383197 0.937293 Br\n0.116803 0.584956 0.562707 Br\n0.445903 0.477751 0.562707 Br\n0.084956 0.945903 0.062707 Br\n0.977751 0.616803 0.062707 Br\n0.218491 0.039312 0.312785 Br\n0.094294 0.773474 0.312785 Br\n0.539312 0.594294 0.812785 Br\n0.273474 0.718491 0.812785 Br\n0.781509 0.960688 0.687215 Br\n0.905706 0.226526 0.687215 Br\n0.460688 0.405706 0.187215 Br\n0.726526 0.281509 0.187215 Br\n0.765287 0.107389 0.438487 Br\n0.673200 0.831098 0.438487 Br\n0.607389 0.173200 0.938487 Br\n0.331098 0.265287 0.938487 Br\n0.234713 0.892611 0.561513 Br\n0.326800 0.168902 0.561513 Br\n0.392611 0.826800 0.061513 Br\n0.668902 0.734713 0.061513 Br\n0.060961 0.027564 0.443436 Br\n0.382475 0.915872 0.443436 Br\n0.527564 0.882475 0.943436 Br\n0.415872 0.560961 0.943436 Br\n0.939039 0.972436 0.556564 Br\n0.617525 0.084128 0.556564 Br\n0.472436 0.117525 0.056564 Br\n0.584128 0.439039 0.056564 Br\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Ho",
"Ir",
"Br"
],
"chemical_system": "Br-Ho-Ir",
"density": 5.990357483455996,
"density_atomic": 0.03117051877099697,
"volume": 3849.7915572600486,
"volume_molar": 19.319988878733014,
"formula_full": "Ho40 Ir8 Br72",
"formula_reduced": "Ho5IrBr9",
"formula_anonymous": "AB5C9",
"energy": -613.02307408,
"energy_per_atom": -5.108525617333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -574.57507408,
"band_gap": 0.7642000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.56e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.016000Z",
"spacegroup": 88
},
{
"id": "mp-1198885",
"created_at": "2022-09-04T14:47:08.591480Z",
"structure_string": "Sb16 P8 H24 C32 F160\n1.0\n14.164034 -0.000000 0.000000\n0.000000 14.547527 0.000000\n0.000000 0.000000 18.679194\nSb P H C F\n16 8 24 32 160\ndirect\n0.384308 0.481395 0.121835 Sb\n0.884308 0.018605 0.878165 Sb\n0.615692 0.981395 0.378165 Sb\n0.115692 0.518605 0.621835 Sb\n0.615692 0.518605 0.878165 Sb\n0.115692 0.981395 0.121835 Sb\n0.384308 0.018605 0.621835 Sb\n0.884308 0.481395 0.378165 Sb\n0.098903 0.523114 0.130193 Sb\n0.598903 0.976886 0.869807 Sb\n0.901097 0.023114 0.369807 Sb\n0.401097 0.476886 0.630193 Sb\n0.901097 0.476886 0.869807 Sb\n0.401097 0.023114 0.130193 Sb\n0.098903 0.976886 0.630193 Sb\n0.598903 0.523114 0.369807 Sb\n0.246903 0.209051 0.874400 P\n0.746903 0.290949 0.125600 P\n0.753097 0.709051 0.625600 P\n0.253097 0.790949 0.374400 P\n0.753097 0.790949 0.125600 P\n0.253097 0.709051 0.874400 P\n0.246903 0.290949 0.374400 P\n0.746903 0.209051 0.625600 P\n0.174664 0.063692 0.881072 H\n0.674664 0.436308 0.118928 H\n0.825336 0.563692 0.618928 H\n0.325336 0.936308 0.381072 H\n0.825336 0.936308 0.118928 H\n0.325336 0.563692 0.881072 H\n0.174664 0.436308 0.381072 H\n0.674664 0.063692 0.618928 H\n0.280779 0.063378 0.826228 H\n0.780779 0.436622 0.173772 H\n0.719221 0.563378 0.673772 H\n0.219221 0.936622 0.326228 H\n0.719221 0.936622 0.173772 H\n0.219221 0.563378 0.826228 H\n0.280779 0.436622 0.326228 H\n0.780779 0.063378 0.673772 H\n0.291200 0.066127 0.922708 H\n0.791200 0.433873 0.077292 H\n0.708800 0.566127 0.577292 H\n0.208800 0.933873 0.422708 H\n0.708800 0.933873 0.077292 H\n0.208800 0.566127 0.922708 H\n0.291200 0.433873 0.422708 H\n0.791200 0.066127 0.577292 H\n0.184717 0.260678 0.955325 C\n0.684717 0.239322 0.044675 C\n0.815283 0.760678 0.544675 C\n0.315283 0.739322 0.455325 C\n0.815283 0.739322 0.044675 C\n0.315283 0.760678 0.955325 C\n0.184717 0.239322 0.455325 C\n0.684717 0.260678 0.544675 C\n0.370970 0.259428 0.874498 C\n0.870970 0.240572 0.125502 C\n0.629030 0.759428 0.625502 C\n0.129030 0.740572 0.374498 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{
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{
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{
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C\n0.423919 0.690832 0.929073 C\n0.076081 0.190832 0.429073 C\n0.576081 0.309168 0.070927 C\n0.923919 0.809168 0.570927 C\n",
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"elements": [
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"updated_at": "2021-11-28T01:36:25.055000Z",
"spacegroup": 14
},
{
"id": "mp-1208775",
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"structure_string": "Tb2 Ga12\n1.0\n14.555498 0.000000 0.000000\n0.000000 14.555498 0.000000\n0.000000 0.000000 18.114393\nTb Ga\n2 12\ndirect\n0.500000 0.000000 0.000000 Tb\n0.000000 0.500000 0.000000 Tb\n0.874708 0.000000 0.350698 Ga\n0.125292 0.000000 0.350698 Ga\n0.000000 0.874708 0.350698 Ga\n0.000000 0.125292 0.649302 Ga\n0.125292 0.000000 0.649302 Ga\n0.000000 0.125292 0.350698 Ga\n0.000000 0.874708 0.649302 Ga\n0.874708 0.000000 0.649302 Ga\n0.000000 0.500000 0.157768 Ga\n0.500000 0.000000 0.157768 Ga\n0.500000 0.000000 0.842232 Ga\n0.000000 0.500000 0.842232 Ga\n",
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],
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"formula_full": "Tb2 Ga12",
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},
{
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"structure_string": "Cs2 K1 Rb1\n1.0\n-8.415320 9.573233 11.904341\n8.415320 -9.573233 11.904341\n8.415320 9.573233 -11.904341\nCs K Rb\n2 1 1\ndirect\n0.750383 0.000000 0.750383 Cs\n0.249617 0.000000 0.249617 Cs\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 Rb\n",
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{
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}