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{
"id": "mp-567580",
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{
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"structure_string": "La4 H44 S12 N12 O46\n1.0\n4.709515 10.359593 0.000000\n-4.709515 10.359593 0.000000\n0.000000 6.162427 12.876064\nLa H S N O\n4 44 12 12 46\ndirect\n0.804909 0.740287 0.391007 La\n0.740287 0.804909 0.891007 La\n0.259713 0.195091 0.108993 La\n0.195091 0.259713 0.608993 La\n0.524000 0.353807 0.404164 H\n0.103435 0.028285 0.263895 H\n0.478222 0.694467 0.237210 H\n0.552540 0.234513 0.343863 H\n0.837247 0.106327 0.306634 H\n0.893673 0.162753 0.193366 H\n0.765487 0.447460 0.156137 H\n0.025263 0.157568 0.475160 H\n0.305533 0.521778 0.262790 H\n0.971715 0.896565 0.236105 H\n0.847652 0.207232 0.478378 H\n0.529044 0.063644 0.285019 H\n0.646193 0.476000 0.095836 H\n0.679052 0.044769 0.204900 H\n0.036874 0.762403 0.176910 H\n0.328654 0.462888 0.161157 H\n0.537112 0.671346 0.338843 H\n0.237597 0.963126 0.323090 H\n0.955231 0.320948 0.295100 H\n0.157568 0.025263 0.975160 H\n0.936356 0.470956 0.214981 H\n0.792768 0.152348 0.021622 H\n0.207232 0.847652 0.978378 H\n0.063644 0.529044 0.785019 H\n0.842432 0.974737 0.024840 H\n0.044769 0.679052 0.704900 H\n0.762403 0.036874 0.676910 H\n0.462888 0.328654 0.661157 H\n0.671346 0.537112 0.838843 H\n0.963126 0.237597 0.823090 H\n0.320948 0.955231 0.795100 H\n0.353807 0.524000 0.904164 H\n0.470956 0.936356 0.714981 H\n0.152348 0.792768 0.521622 H\n0.028285 0.103435 0.763895 H\n0.694467 0.478222 0.737210 H\n0.974737 0.842432 0.524840 H\n0.234513 0.552540 0.843863 H\n0.106327 0.837247 0.806634 H\n0.162753 0.893673 0.693366 H\n0.447460 0.765487 0.656137 H\n0.521778 0.305533 0.762790 H\n0.896565 0.971715 0.736105 H\n0.476000 0.646193 0.595836 H\n0.639530 0.104334 0.493910 S\n0.174424 0.609973 0.477255 S\n0.226185 0.367405 0.310639 S\n0.390027 0.825576 0.022745 S\n0.895666 0.360470 0.006090 S\n0.632595 0.773815 0.189361 S\n0.367405 0.226185 0.810639 S\n0.104334 0.639530 0.993910 S\n0.609973 0.174424 0.977255 S\n0.773815 0.632595 0.689361 S\n0.825576 0.390027 0.522745 S\n0.360470 0.895666 0.506090 S\n0.569679 0.664205 0.262332 N\n0.601717 0.242627 0.386089 N\n0.914941 0.247912 0.456538 N\n0.757373 0.398283 0.113911 N\n0.335795 0.430321 0.237668 N\n0.247912 0.914941 0.956538 N\n0.752088 0.085059 0.043462 N\n0.664205 0.569679 0.762332 N\n0.242627 0.601717 0.886089 N\n0.085059 0.752088 0.543462 N\n0.398283 0.757373 0.613911 N\n0.430321 0.335795 0.737668 N\n0.763092 0.953923 0.455486 O\n0.041611 0.631451 0.459651 O\n0.280267 0.626984 0.383364 O\n0.191751 0.029201 0.260080 O\n0.269070 0.304670 0.412614 O\n0.931512 0.068488 0.250000 O\n0.502990 0.887364 0.443121 O\n0.737553 0.542421 0.450513 O\n0.300142 0.863436 0.452424 O\n0.054958 0.495088 0.313578 O\n0.636077 0.028226 0.280244 O\n0.970799 0.808249 0.239920 O\n0.373016 0.719733 0.116636 O\n0.368549 0.958389 0.040349 O\n0.046077 0.236908 0.044514 O\n0.281500 0.241390 0.262634 O\n0.304670 0.269070 0.912614 O\n0.758610 0.718500 0.237366 O\n0.887364 0.502990 0.943121 O\n0.542421 0.737553 0.950513 O\n0.971774 0.363923 0.219756 O\n0.504912 0.945042 0.186422 O\n0.863436 0.300142 0.952424 O\n0.136564 0.699858 0.047576 O\n0.495088 0.054958 0.813578 O\n0.028226 0.636077 0.780244 O\n0.457579 0.262447 0.049487 O\n0.112636 0.497010 0.056879 O\n0.241390 0.281500 0.762634 O\n0.695330 0.730930 0.087386 O\n0.718500 0.758610 0.737366 O\n0.953923 0.763092 0.955486 O\n0.631451 0.041611 0.959651 O\n0.626984 0.280267 0.883364 O\n0.029201 0.191751 0.760080 O\n0.363923 0.971774 0.719756 O\n0.945042 0.504912 0.686422 O\n0.699858 0.136564 0.547576 O\n0.262447 0.457579 0.549487 O\n0.497010 0.112636 0.556879 O\n0.068488 0.931512 0.750000 O\n0.730930 0.695330 0.587386 O\n0.808249 0.970799 0.739920 O\n0.719733 0.373016 0.616636 O\n0.958389 0.368549 0.540349 O\n0.236908 0.046077 0.544514 O\n",
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"volume": 1256.41178192098,
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"formula_full": "La4 H44 S12 N12 O46",
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{
"id": "mp-567514",
"created_at": "2022-09-04T14:44:18.397796Z",
"structure_string": "Ce18 Sb32 Cl6\n1.0\n10.376894 -17.973308 0.000000\n10.376894 17.973308 0.000000\n0.000000 0.000000 4.317655\nCe Sb Cl\n18 32 6\ndirect\n0.308894 0.769350 0.750000 Ce\n0.460456 0.691106 0.750000 Ce\n0.009502 0.608289 0.250000 Ce\n0.539544 0.308894 0.250000 Ce\n0.691106 0.230650 0.250000 Ce\n0.391711 0.401213 0.250000 Ce\n0.608289 0.598787 0.750000 Ce\n0.856678 0.760691 0.750000 Ce\n0.904013 0.143322 0.750000 Ce\n0.769350 0.460456 0.250000 Ce\n0.095987 0.856678 0.250000 Ce\n0.230650 0.539544 0.750000 Ce\n0.143322 0.239309 0.250000 Ce\n0.760691 0.904013 0.250000 Ce\n0.401213 0.009502 0.750000 Ce\n0.990498 0.391711 0.750000 Ce\n0.239309 0.095987 0.750000 Ce\n0.598787 0.990498 0.250000 Ce\n0.280721 0.001675 0.250000 Sb\n0.507535 0.404982 0.750000 Sb\n0.427417 0.179704 0.750000 Sb\n0.752287 0.572583 0.750000 Sb\n0.127581 0.354099 0.750000 Sb\n0.773481 0.127581 0.250000 Sb\n0.572583 0.820296 0.250000 Sb\n0.492004 0.862960 0.750000 Sb\n0.998325 0.279046 0.250000 Sb\n0.719279 0.998325 0.750000 Sb\n0.862960 0.370956 0.250000 Sb\n0.102552 0.507535 0.250000 Sb\n0.370956 0.507996 0.750000 Sb\n0.279046 0.280721 0.750000 Sb\n0.820296 0.247713 0.750000 Sb\n0.492465 0.595018 0.250000 Sb\n0.001675 0.720954 0.750000 Sb\n0.247713 0.427417 0.250000 Sb\n0.720954 0.719279 0.250000 Sb\n0.226519 0.872419 0.750000 Sb\n0.629044 0.492004 0.250000 Sb\n0.404982 0.897448 0.250000 Sb\n0.595018 0.102552 0.750000 Sb\n0.872419 0.645901 0.250000 Sb\n0.354099 0.226519 0.250000 Sb\n0.179704 0.752287 0.250000 Sb\n0.645901 0.773481 0.750000 Sb\n0.507996 0.137040 0.250000 Sb\n0.897448 0.492465 0.750000 Sb\n0.137040 0.629044 0.750000 Sb\n0.666667 0.333333 0.750000 Sb\n0.333333 0.666667 0.250000 Sb\n0.148896 0.099702 0.250000 Cl\n0.950805 0.851104 0.250000 Cl\n0.049195 0.148896 0.750000 Cl\n0.099702 0.950805 0.750000 Cl\n0.851104 0.900298 0.750000 Cl\n0.900298 0.049195 0.250000 Cl\n",
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{
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"created_at": "2022-09-04T14:44:17.569147Z",
"structure_string": "Sr4 Fe12 P16 H4 O64\n1.0\n7.391793 0.000000 0.000000\n0.000000 8.605383 0.000000\n0.000000 1.680652 19.732312\nSr Fe P H O\n4 12 16 4 64\ndirect\n0.562029 0.298241 0.062418 Sr\n0.062029 0.701759 0.437582 Sr\n0.437971 0.701759 0.937582 Sr\n0.937971 0.298241 0.562418 Sr\n0.934924 0.717406 0.918367 Fe\n0.434924 0.282594 0.581633 Fe\n0.065076 0.282594 0.081633 Fe\n0.565076 0.717406 0.418367 Fe\n0.493025 0.770641 0.714221 Fe\n0.993025 0.229359 0.785779 Fe\n0.506975 0.229359 0.285779 Fe\n0.006975 0.770641 0.214221 Fe\n0.397870 0.235786 0.809206 Fe\n0.897870 0.764214 0.690794 Fe\n0.602130 0.764214 0.190794 Fe\n0.102130 0.235786 0.309206 Fe\n0.706508 0.053205 0.899886 P\n0.206508 0.946795 0.600114 P\n0.293492 0.946795 0.100114 P\n0.793492 0.053205 0.399886 P\n0.182336 0.884663 0.810424 P\n0.682336 0.115337 0.689576 P\n0.817664 0.115337 0.189576 P\n0.317664 0.884663 0.310424 P\n0.706295 0.516034 0.817898 P\n0.206295 0.483966 0.682102 P\n0.293705 0.483966 0.182102 P\n0.793705 0.516034 0.317898 P\n0.818774 0.614381 0.068226 P\n0.318774 0.385619 0.431774 P\n0.181226 0.385619 0.931774 P\n0.681226 0.614381 0.568226 P\n0.858717 0.216607 0.962200 H\n0.358717 0.783393 0.537800 H\n0.141283 0.783393 0.037800 H\n0.641283 0.216607 0.462200 H\n0.118572 0.552606 0.905728 O\n0.618572 0.447394 0.594272 O\n0.881428 0.447394 0.094272 O\n0.381428 0.552606 0.405728 O\n0.963433 0.690437 0.016719 O\n0.463433 0.309563 0.483281 O\n0.036567 0.309563 0.983281 O\n0.536567 0.690437 0.516719 O\n0.733715 0.597461 0.884798 O\n0.233715 0.402539 0.615202 O\n0.266285 0.402539 0.115202 O\n0.766285 0.597461 0.384798 O\n0.132180 0.860551 0.887538 O\n0.632180 0.139449 0.612462 O\n0.867820 0.139449 0.112462 O\n0.367820 0.860551 0.387538 O\n0.729589 0.882049 0.928329 O\n0.229589 0.117951 0.571671 O\n0.270411 0.117951 0.071671 O\n0.770411 0.882049 0.428329 O\n0.699335 0.646528 0.758345 O\n0.199335 0.353472 0.741655 O\n0.300665 0.353472 0.241655 O\n0.800665 0.646528 0.258345 O\n0.689322 0.721917 0.627355 O\n0.189322 0.278083 0.872645 O\n0.310678 0.278083 0.372645 O\n0.810678 0.721917 0.127355 O\n0.696208 0.938012 0.712842 O\n0.196208 0.061988 0.787158 O\n0.303792 0.061988 0.287158 O\n0.803792 0.938012 0.212842 O\n0.345266 0.907890 0.656086 O\n0.845266 0.092110 0.843914 O\n0.654734 0.092110 0.343914 O\n0.154734 0.907890 0.156086 O\n0.366579 0.589058 0.693143 O\n0.866579 0.410942 0.806857 O\n0.633421 0.410942 0.306857 O\n0.133421 0.589058 0.193143 O\n0.370751 0.807035 0.802427 O\n0.870751 0.192965 0.697573 O\n0.629249 0.192965 0.197573 O\n0.129249 0.807035 0.302427 O\n0.534541 0.192747 0.729029 O\n0.034541 0.807253 0.770971 O\n0.465459 0.807253 0.270971 O\n0.965459 0.192747 0.229029 O\n0.509840 0.081424 0.876670 O\n0.009840 0.918576 0.623330 O\n0.490160 0.918576 0.123330 O\n0.990160 0.081424 0.376670 O\n0.524480 0.429377 0.825082 O\n0.024480 0.570623 0.674918 O\n0.475520 0.570623 0.174918 O\n0.975520 0.429377 0.325082 O\n0.735286 0.165708 0.959801 O\n0.235286 0.834292 0.540199 O\n0.264714 0.834292 0.040199 O\n0.764714 0.165708 0.459801 O\n0.636314 0.597218 0.033401 O\n0.136314 0.402782 0.466599 O\n0.363686 0.402782 0.966599 O\n0.863686 0.597218 0.533401 O\n",
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"formula_full": "Sr4 Fe12 P16 H4 O64",
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{
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"structure_string": "Yb2 Cl2 O2\n1.0\n9.309661 -1.942788 0.000000\n9.309661 1.942788 0.000000\n8.904230 0.000000 3.340494\nYb Cl O\n2 2 2\ndirect\n0.386677 0.386677 0.386677 Yb\n0.613323 0.613323 0.613323 Yb\n0.111755 0.111755 0.111755 Cl\n0.888245 0.888245 0.888245 Cl\n0.304309 0.304309 0.304309 O\n0.695691 0.695691 0.695691 O\n",
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"formula_full": "Yb2 Cl2 O2",
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{
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"nsites": 142,
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"elements": [
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],
"chemical_system": "C-H-N-Np-O",
"density": 2.073007519022381,
"density_atomic": 0.10241959175499592,
"volume": 1386.4534857714211,
"volume_molar": 5.879871865146588,
"formula_full": "Np2 H56 C24 N24 O36",
"formula_reduced": "NpH28C12(N2O3)6",
"formula_anonymous": "AB12C12D18E28",
"energy": -949.45859755,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -924.72659755,
"band_gap": 0.3968999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0353398,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.916000Z",
"spacegroup": 15
},
{
"id": "mp-1078823",
"created_at": "2022-09-04T14:44:25.733057Z",
"structure_string": "Cs2 Zr1 Ag2 Te4\n1.0\n3.339807 -7.789994 0.000000\n3.339807 7.789994 0.000000\n0.000000 0.000000 6.664194\nCs Zr Ag Te\n2 1 2 4\ndirect\n0.500000 0.000000 0.258868 Cs\n0.000000 0.500000 0.741132 Cs\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.864769 0.656912 0.238468 Te\n0.135231 0.343088 0.238468 Te\n0.656912 0.864769 0.761532 Te\n0.343088 0.135231 0.761532 Te\n",
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"elements": [
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],
"chemical_system": "Ag-Cs-Te-Zr",
"density": 5.186926841759152,
"density_atomic": 0.025954124808048158,
"volume": 346.7656900998324,
"volume_molar": 23.203019961330323,
"formula_full": "Cs2 Zr1 Ag2 Te4",
"formula_reduced": "Cs2Zr(AgTe2)2",
"formula_anonymous": "AB2C2D4",
"energy": -37.48258665,
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"updated_at": "2021-11-28T01:36:43.569000Z",
"spacegroup": 21
}
]
}